Entering Link 1 = C:\G03W\l1.exe PID= 2712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\DielsAlder_fragment1Opt( toENDO)_Opt_ENDOTS(method1).chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------------------------------------------- DielsAlder_fragment1Opt(toENDO)_Opt_ENDOTS(method1) --------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.30658 -0.69841 -0.66343 H 2.915 -1.25471 -1.3909 C 2.3066 0.69833 -0.66344 H 2.91503 1.25461 -1.39091 C 1.37056 1.35546 0.13424 H 1.21172 2.44127 0.03075 C 1.37056 -1.35552 0.13429 H 1.21172 -2.44132 0.03079 C -0.35289 -0.69731 -0.87409 H -1.02207 -1.36267 -0.32347 C -0.37159 0.7122 -0.83751 H -1.05779 1.33014 -0.25359 C 0.96573 -0.76104 1.43892 H -0.04509 -1.14589 1.74477 H 1.69262 -1.13061 2.21563 C 0.96576 0.76103 1.43891 H -0.04502 1.14593 1.74479 H 1.69272 1.13057 2.21557 C 0.13709 1.188 -2.15258 C 0.16736 -1.09065 -2.21167 O 0.46429 0.07274 -2.95022 O 0.3188 2.28292 -2.66028 O 0.37777 -2.15257 -2.77529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0995 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.6678 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.6697 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.6839 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.6766 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1022 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.096 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.4593 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4898 calculate D2E/DX2 analytically ! ! R14 R(5,19) 2.6037 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.5001 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.1025 calculate D2E/DX2 analytically ! ! R18 R(7,10) 2.436 calculate D2E/DX2 analytically ! ! R19 R(7,13) 1.4898 calculate D2E/DX2 analytically ! ! R20 R(7,20) 2.6498 calculate D2E/DX2 analytically ! ! R21 R(8,9) 2.5116 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0926 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.4101 calculate D2E/DX2 analytically ! ! R24 R(9,13) 2.6632 calculate D2E/DX2 analytically ! ! R25 R(9,14) 2.6748 calculate D2E/DX2 analytically ! ! R26 R(9,20) 1.4881 calculate D2E/DX2 analytically ! ! R27 R(10,13) 2.7238 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0926 calculate D2E/DX2 analytically ! ! R29 R(11,16) 2.6406 calculate D2E/DX2 analytically ! ! R30 R(11,17) 2.6388 calculate D2E/DX2 analytically ! ! R31 R(11,19) 1.4881 calculate D2E/DX2 analytically ! ! R32 R(12,16) 2.6987 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.124 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.1262 calculate D2E/DX2 analytically ! ! R35 R(13,16) 1.5221 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.124 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.1262 calculate D2E/DX2 analytically ! ! R38 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R39 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R40 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R41 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3944 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7681 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.1164 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3948 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.116 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.768 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.482 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 119.6934 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 115.8583 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 120.4809 calculate D2E/DX2 analytically ! ! A11 A(1,7,13) 119.6946 calculate D2E/DX2 analytically ! ! A12 A(8,7,13) 115.8592 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 125.9822 calculate D2E/DX2 analytically ! ! A14 A(10,9,20) 120.4074 calculate D2E/DX2 analytically ! ! A15 A(11,9,20) 106.9873 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 125.983 calculate D2E/DX2 analytically ! ! A17 A(9,11,19) 106.986 calculate D2E/DX2 analytically ! ! A18 A(12,11,19) 120.4079 calculate D2E/DX2 analytically ! ! A19 A(7,13,14) 110.2455 calculate D2E/DX2 analytically ! ! A20 A(7,13,15) 107.3159 calculate D2E/DX2 analytically ! ! A21 A(7,13,16) 113.5174 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.286 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 110.0239 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.1572 calculate D2E/DX2 analytically ! ! A25 A(5,16,13) 113.5176 calculate D2E/DX2 analytically ! ! A26 A(5,16,17) 110.245 calculate D2E/DX2 analytically ! ! A27 A(5,16,18) 107.3159 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 110.0241 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.1568 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.2864 calculate D2E/DX2 analytically ! ! A31 A(11,19,21) 109.0519 calculate D2E/DX2 analytically ! ! A32 A(11,19,22) 134.8558 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 116.0922 calculate D2E/DX2 analytically ! ! A34 A(9,20,21) 109.0519 calculate D2E/DX2 analytically ! ! A35 A(9,20,23) 134.8562 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 116.0917 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 107.9143 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 170.3447 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -170.3472 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) -0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -1.3423 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,13) 155.3326 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 168.9661 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,13) -34.3589 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -168.966 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) 34.3623 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 1.3423 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) -155.3294 calculate D2E/DX2 analytically ! ! D13 D(3,5,16,13) -32.8831 calculate D2E/DX2 analytically ! ! D14 D(3,5,16,17) -156.8371 calculate D2E/DX2 analytically ! ! D15 D(3,5,16,18) 87.8171 calculate D2E/DX2 analytically ! ! D16 D(6,5,16,13) 169.4034 calculate D2E/DX2 analytically ! ! D17 D(6,5,16,17) 45.4494 calculate D2E/DX2 analytically ! ! D18 D(6,5,16,18) -69.8964 calculate D2E/DX2 analytically ! ! D19 D(1,7,13,14) 156.8319 calculate D2E/DX2 analytically ! ! D20 D(1,7,13,15) -87.8224 calculate D2E/DX2 analytically ! ! D21 D(1,7,13,16) 32.8781 calculate D2E/DX2 analytically ! ! D22 D(8,7,13,14) -45.452 calculate D2E/DX2 analytically ! ! D23 D(8,7,13,15) 69.8937 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,16) -169.4058 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,12) 0.0016 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,19) -151.1417 calculate D2E/DX2 analytically ! ! D27 D(20,9,11,12) 151.1448 calculate D2E/DX2 analytically ! ! D28 D(20,9,11,19) 0.0015 calculate D2E/DX2 analytically ! ! D29 D(10,9,20,21) 153.6405 calculate D2E/DX2 analytically ! ! D30 D(10,9,20,23) -26.2042 calculate D2E/DX2 analytically ! ! D31 D(11,9,20,21) 0.5655 calculate D2E/DX2 analytically ! ! D32 D(11,9,20,23) -179.2792 calculate D2E/DX2 analytically ! ! D33 D(9,11,19,21) -0.5681 calculate D2E/DX2 analytically ! ! D34 D(9,11,19,22) 179.2746 calculate D2E/DX2 analytically ! ! D35 D(12,11,19,21) -153.6433 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,22) 26.1994 calculate D2E/DX2 analytically ! ! D37 D(7,13,16,5) 0.0029 calculate D2E/DX2 analytically ! ! D38 D(7,13,16,17) 124.0768 calculate D2E/DX2 analytically ! ! D39 D(7,13,16,18) -119.6542 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,5) -124.0713 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 0.0026 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.2716 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,5) 119.66 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.266 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 0.003 calculate D2E/DX2 analytically ! ! D46 D(11,19,21,20) 0.9218 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) -178.954 calculate D2E/DX2 analytically ! ! D48 D(9,20,21,19) -0.9209 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) 178.9566 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 137 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 2.306583 -0.698415 -0.663431 2 1 0 2.914997 -1.254706 -1.390904 3 6 0 2.306595 0.698334 -0.663444 4 1 0 2.915032 1.254607 -1.390912 5 6 0 1.370559 1.355462 0.134244 6 1 0 1.211717 2.441266 0.030745 7 6 0 1.370560 -1.355517 0.134285 8 1 0 1.211718 -2.441324 0.030791 9 6 0 -0.352885 -0.697310 -0.874088 10 1 0 -1.022073 -1.362670 -0.323471 11 6 0 -0.371593 0.712201 -0.837513 12 1 0 -1.057786 1.330139 -0.253587 13 6 0 0.965728 -0.761043 1.438922 14 1 0 -0.045094 -1.145893 1.744771 15 1 0 1.692623 -1.130614 2.215628 16 6 0 0.965765 0.761027 1.438908 17 1 0 -0.045023 1.145935 1.744795 18 1 0 1.692719 1.130571 2.215571 19 6 0 0.137087 1.188002 -2.152581 20 6 0 0.167355 -1.090649 -2.211670 21 8 0 0.464292 0.072741 -2.950224 22 8 0 0.318802 2.282919 -2.660285 23 8 0 0.377769 -2.152572 -2.775295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099474 0.000000 3 C 1.396749 2.171109 0.000000 4 H 2.171114 2.509313 1.099474 0.000000 5 C 2.393917 3.394752 1.394378 2.172941 0.000000 6 H 3.396794 4.310737 2.172204 2.516058 1.102231 7 C 1.394372 2.172936 2.393917 3.394756 2.710980 8 H 2.172189 2.516036 3.396788 4.310734 3.801515 9 C 2.667798 3.355122 3.010819 3.841402 2.863716 10 H 3.411269 4.080636 3.929803 4.846686 3.649991 11 C 3.031957 3.869966 2.683875 3.376738 2.095994 12 H 3.949934 4.874210 3.447640 4.133098 2.459250 13 C 2.494334 3.471493 2.889230 3.983791 2.519061 14 H 3.395593 4.313517 3.838113 4.935307 3.294639 15 H 2.975353 3.810075 3.465699 4.493406 3.258291 16 C 2.889220 3.983782 2.494322 3.471476 1.489751 17 H 3.838128 4.935322 3.395596 4.313513 2.154448 18 H 3.465642 4.493347 2.975299 3.810007 2.118085 19 C 3.237723 3.776739 2.676578 2.881242 2.603664 20 C 2.669679 2.872300 3.189641 3.704538 3.596453 21 O 3.036138 3.193673 3.002467 3.135983 3.461306 22 O 4.102079 4.567970 3.232585 3.067433 3.126621 23 O 3.208561 3.026588 4.038311 4.468008 4.664478 6 7 8 9 10 6 H 0.000000 7 C 3.801515 0.000000 8 H 4.882590 1.102233 0.000000 9 C 3.621790 2.102455 2.511647 0.000000 10 H 4.425519 2.436039 2.505756 1.092564 0.000000 11 C 2.500082 2.873142 3.633943 1.410109 2.234380 12 H 2.542851 3.641436 4.410834 2.234381 2.693953 13 C 3.506887 1.489753 2.206057 2.663234 2.723846 14 H 4.169552 2.154456 2.489064 2.674768 2.297630 15 H 4.214654 2.118087 2.592825 3.730710 3.724305 16 C 2.206041 2.519059 3.506898 3.035710 3.401112 17 H 2.489025 3.294674 4.169608 3.217278 3.394915 18 H 2.592826 3.258247 4.214624 4.131784 4.475833 19 C 2.737228 3.636029 4.369663 2.330026 3.345927 20 C 4.312023 2.649785 2.818447 1.488116 2.248117 21 O 3.880043 3.517874 3.970594 2.360317 3.342083 22 O 2.839720 4.706807 5.509778 3.538846 4.533097 23 O 5.447264 3.175939 2.941593 2.503244 2.931713 11 12 13 14 15 11 C 0.000000 12 H 1.092557 0.000000 13 C 3.023414 3.366339 0.000000 14 H 3.198015 3.339119 1.124016 0.000000 15 H 4.120512 4.440391 1.126157 1.800444 0.000000 16 C 2.640644 2.698737 1.522070 2.179846 2.170236 17 H 2.638766 2.247921 2.179849 2.291828 2.902373 18 H 3.709143 3.701600 2.170231 2.902401 2.261185 19 C 1.488135 2.248134 4.169451 4.546384 5.184296 20 C 2.330029 3.345934 3.751381 3.962525 4.682841 21 O 2.360330 3.342099 4.495691 4.877245 5.444528 22 O 2.503257 2.931719 5.146622 5.594076 6.108528 23 O 3.538851 4.533113 4.476793 4.650076 5.261421 16 17 18 19 20 16 C 0.000000 17 H 1.124016 0.000000 18 H 1.126158 1.800448 0.000000 19 C 3.710500 3.901855 4.637245 0.000000 20 C 4.170477 4.549838 5.182761 2.279618 0.000000 21 O 4.470983 4.842969 5.414192 1.409647 1.409649 22 O 4.420192 4.563970 5.195144 1.220502 3.406634 23 O 5.156967 5.611605 6.116933 3.406632 1.220504 21 22 23 21 O 0.000000 22 O 2.233858 0.000000 23 O 2.233855 4.437374 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673527 0.738119 1.404673 2 1 0 0.138285 1.323198 2.166279 3 6 0 0.642133 -0.657949 1.434906 4 1 0 0.081903 -1.184893 2.220600 5 6 0 1.159293 -1.350703 0.340863 6 1 0 0.994283 -2.435570 0.237189 7 6 0 1.220248 1.358956 0.282206 8 1 0 1.104038 2.444643 0.131550 9 6 0 -0.209424 0.702381 -1.112521 10 1 0 0.166802 1.342255 -1.914213 11 6 0 -0.210522 -0.707725 -1.109438 12 1 0 0.164721 -1.351691 -1.908300 13 6 0 2.364500 0.723077 -0.428926 14 1 0 2.410574 1.084061 -1.492402 15 1 0 3.309214 1.082340 0.067739 16 6 0 2.330295 -0.798251 -0.395959 17 1 0 2.359119 -1.206652 -1.442759 18 1 0 3.258375 -1.177741 0.116765 19 6 0 -1.362380 -1.139740 -0.272102 20 6 0 -1.360561 1.139872 -0.277071 21 8 0 -2.024716 0.001680 0.223455 22 8 0 -1.831296 -2.217532 0.056698 23 8 0 -1.827734 2.219831 0.047069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544919 0.9395720 0.6982871 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.7084839466 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 25.409413 Diff= 0.211D+02 RMSDP= 0.188D+00. It= 2 PL= 0.860D-01 DiagD=T ESCF= 0.778417 Diff=-0.246D+02 RMSDP= 0.799D-02. It= 3 PL= 0.357D-01 DiagD=F ESCF= -1.048552 Diff=-0.183D+01 RMSDP= 0.446D-02. It= 4 PL= 0.710D-02 DiagD=F ESCF= -1.457706 Diff=-0.409D+00 RMSDP= 0.688D-03. It= 5 PL= 0.252D-02 DiagD=F ESCF= -1.331302 Diff= 0.126D+00 RMSDP= 0.295D-03. It= 6 PL= 0.148D-02 DiagD=F ESCF= -1.333166 Diff=-0.186D-02 RMSDP= 0.315D-03. It= 7 PL= 0.421D-03 DiagD=F ESCF= -1.334543 Diff=-0.138D-02 RMSDP= 0.628D-04. It= 8 PL= 0.184D-03 DiagD=F ESCF= -1.334030 Diff= 0.513D-03 RMSDP= 0.453D-04. It= 9 PL= 0.148D-03 DiagD=F ESCF= -1.334063 Diff=-0.335D-04 RMSDP= 0.964D-04. It= 10 PL= 0.237D-04 DiagD=F ESCF= -1.334158 Diff=-0.947D-04 RMSDP= 0.102D-04. It= 11 PL= 0.152D-04 DiagD=F ESCF= -1.334103 Diff= 0.546D-04 RMSDP= 0.736D-05. It= 12 PL= 0.975D-05 DiagD=F ESCF= -1.334104 Diff=-0.869D-06 RMSDP= 0.159D-04. It= 13 PL= 0.290D-05 DiagD=F ESCF= -1.334107 Diff=-0.255D-05 RMSDP= 0.164D-05. 4-point extrapolation. It= 14 PL= 0.247D-05 DiagD=F ESCF= -1.334105 Diff= 0.148D-05 RMSDP= 0.119D-05. It= 15 PL= 0.222D-05 DiagD=F ESCF= -1.334105 Diff= 0.959D-07 RMSDP= 0.338D-05. It= 16 PL= 0.294D-06 DiagD=F ESCF= -1.334105 Diff=-0.229D-06 RMSDP= 0.506D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 58 Difference= 1.6341060350D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.1647090470D-04 Energy= -0.049028421009 NIter= 17. Dipole moment= 2.248474 0.008348 -0.756893 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.56521 -1.45603 -1.44137 -1.36473 -1.22813 Alpha occ. eigenvalues -- -1.19460 -1.18880 -0.96926 -0.89342 -0.87145 Alpha occ. eigenvalues -- -0.83217 -0.81080 -0.68311 -0.66008 -0.64829 Alpha occ. eigenvalues -- -0.64697 -0.62964 -0.59958 -0.58570 -0.57045 Alpha occ. eigenvalues -- -0.55175 -0.54870 -0.54103 -0.52909 -0.52580 Alpha occ. eigenvalues -- -0.47898 -0.47340 -0.45892 -0.45222 -0.44634 Alpha occ. eigenvalues -- -0.42773 -0.42282 -0.36932 -0.34949 Alpha virt. eigenvalues -- -0.03058 -0.01758 0.02327 0.05612 0.07000 Alpha virt. eigenvalues -- 0.07149 0.09414 0.10617 0.11387 0.11600 Alpha virt. eigenvalues -- 0.11709 0.12746 0.13290 0.13675 0.14043 Alpha virt. eigenvalues -- 0.14276 0.14625 0.15116 0.15152 0.15479 Alpha virt. eigenvalues -- 0.15711 0.16139 0.17314 0.18162 0.18970 Alpha virt. eigenvalues -- 0.19760 0.23007 0.23355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153635 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.842151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.155200 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.841957 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.075735 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857746 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.072263 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859080 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.208956 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.827085 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.207617 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826727 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.141797 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.908347 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902341 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140727 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.908528 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.903215 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.680849 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.680629 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258822 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.273981 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.272611 Mulliken atomic charges: 1 1 C -0.153635 2 H 0.157849 3 C -0.155200 4 H 0.158043 5 C -0.075735 6 H 0.142254 7 C -0.072263 8 H 0.140920 9 C -0.208956 10 H 0.172915 11 C -0.207617 12 H 0.173273 13 C -0.141797 14 H 0.091653 15 H 0.097659 16 C -0.140727 17 H 0.091472 18 H 0.096785 19 C 0.319151 20 C 0.319371 21 O -0.258822 22 O -0.273981 23 O -0.272611 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004214 2 H 0.000000 3 C 0.002843 4 H 0.000000 5 C 0.066519 6 H 0.000000 7 C 0.068657 8 H 0.000000 9 C -0.036041 10 H 0.000000 11 C -0.034344 12 H 0.000000 13 C 0.047515 14 H 0.000000 15 H 0.000000 16 C 0.047530 17 H 0.000000 18 H 0.000000 19 C 0.319151 20 C 0.319371 21 O -0.258822 22 O -0.273981 23 O -0.272611 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.195363 2 H 0.151447 3 C -0.191090 4 H 0.151513 5 C -0.021381 6 H 0.096379 7 C -0.009457 8 H 0.094161 9 C -0.196144 10 H 0.127380 11 C -0.199675 12 H 0.129129 13 C -0.044129 14 H 0.037761 15 H 0.047894 16 C -0.038210 17 H 0.037308 18 H 0.046445 19 C 1.100559 20 C 1.094395 21 O -0.800789 22 O -0.710763 23 O -0.706969 Sum of APT charges= 0.00040 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043916 2 H 0.000000 3 C -0.039577 4 H 0.000000 5 C 0.074998 6 H 0.000000 7 C 0.084704 8 H 0.000000 9 C -0.068764 10 H 0.000000 11 C -0.070546 12 H 0.000000 13 C 0.041526 14 H 0.000000 15 H 0.000000 16 C 0.045544 17 H 0.000000 18 H 0.000000 19 C 1.100559 20 C 1.094395 21 O -0.800789 22 O -0.710763 23 O -0.706969 Sum of APT charges= 0.00040 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009634220 0.014173436 -0.004237873 2 1 0.000921891 -0.000584388 -0.000289705 3 6 0.009758633 -0.014096220 -0.004225172 4 1 0.000901897 0.000572833 -0.000264533 5 6 -0.017703710 0.001326787 0.005466973 6 1 0.001953250 0.001322657 -0.000187802 7 6 -0.017334612 -0.000935283 0.003789571 8 1 0.001688308 -0.000987722 -0.000365752 9 6 0.007586673 -0.014748839 0.001385834 10 1 -0.000539872 0.000217620 0.000587303 11 6 0.008311525 0.013991668 -0.000605929 12 1 0.000200009 -0.000158298 0.000902522 13 6 0.001714526 -0.000784539 0.005172913 14 1 0.000844179 0.000387784 -0.000750598 15 1 -0.000049358 0.000396558 0.000637202 16 6 0.002450335 0.000746526 0.006123069 17 1 0.000949066 -0.000352748 -0.000421754 18 1 -0.000056039 -0.000461402 0.000731152 19 6 -0.006175268 -0.001474650 -0.006283214 20 6 -0.005047583 0.001360609 -0.005419393 21 8 -0.000314691 -0.000225670 0.000136828 22 8 0.000180060 0.002234358 -0.000949422 23 8 0.000126561 -0.001921076 -0.000932219 ------------------------------------------------------------------- Cartesian Forces: Max 0.017703710 RMS 0.005471330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010786720 RMS 0.002318134 Search for a saddle point. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04805 0.00186 0.00391 0.00818 0.00852 Eigenvalues --- 0.01035 0.01170 0.01293 0.01526 0.01571 Eigenvalues --- 0.01660 0.01825 0.01952 0.02156 0.02433 Eigenvalues --- 0.02655 0.03205 0.03231 0.03569 0.04196 Eigenvalues --- 0.04212 0.04651 0.06117 0.07382 0.07695 Eigenvalues --- 0.08421 0.08455 0.08715 0.09573 0.10573 Eigenvalues --- 0.10816 0.11189 0.11230 0.12626 0.14452 Eigenvalues --- 0.16422 0.16779 0.17378 0.22598 0.28141 Eigenvalues --- 0.30224 0.30718 0.31203 0.31527 0.31660 Eigenvalues --- 0.32246 0.33358 0.33717 0.35032 0.35736 Eigenvalues --- 0.36358 0.36472 0.38285 0.38791 0.39824 Eigenvalues --- 0.39865 0.43992 0.48554 0.54446 0.60841 Eigenvalues --- 0.66687 1.17490 1.186411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00189 0.10237 -0.11124 0.16222 -0.03887 R6 R7 R8 R9 R10 1 0.00190 -0.11182 0.16978 -0.03807 -0.01528 R11 R12 R13 R14 R15 1 0.37095 0.16402 -0.01565 0.08756 0.20985 R16 R17 R18 R19 R20 1 -0.01536 0.36730 0.14790 -0.01607 0.10324 R21 R22 R23 R24 R25 1 0.20995 -0.01419 -0.12322 0.13335 -0.00406 R26 R27 R28 R29 R30 1 -0.00050 -0.02302 -0.01555 0.13012 -0.00984 R31 R32 R33 R34 R35 1 0.00007 -0.02577 0.00059 0.00193 0.00541 R36 R37 R38 R39 R40 1 0.00079 0.00203 0.00571 -0.00185 0.00554 R41 A1 A2 A3 A4 1 -0.00184 -0.03788 0.01950 0.01592 -0.03790 A5 A6 A7 A8 A9 1 0.01529 0.01991 0.02893 0.03757 0.00360 A10 A11 A12 A13 A14 1 0.02724 0.03748 0.00497 0.06071 0.01316 A15 A16 A17 A18 A19 1 0.02176 0.06245 0.02138 0.01230 0.00891 A20 A21 A22 A23 A24 1 -0.01666 0.01478 -0.00121 0.00037 -0.00787 A25 A26 A27 A28 A29 1 0.01505 0.01050 -0.01764 0.00016 -0.00779 A30 A31 A32 A33 A34 1 -0.00208 -0.01585 0.00945 0.00640 -0.01580 A35 A36 A37 D1 D2 1 0.00933 0.00648 -0.01048 0.00034 -0.01548 D3 D4 D5 D6 D7 1 0.01465 -0.00118 -0.04955 0.14723 -0.06968 D8 D9 D10 D11 D12 1 0.12710 0.07185 -0.12573 0.05014 -0.14745 D13 D14 D15 D16 D17 1 0.12093 0.10149 0.10830 -0.07312 -0.09255 D18 D19 D20 D21 D22 1 -0.08574 -0.10223 -0.10830 -0.12051 0.09038 D23 D24 D25 D26 D27 1 0.08431 0.07210 -0.00161 -0.19583 0.19199 D28 D29 D30 D31 D32 1 -0.00223 0.16584 0.16138 -0.03106 -0.03552 D33 D34 D35 D36 D37 1 0.03483 0.03599 -0.16354 -0.16238 -0.00075 D38 D39 D40 D41 D42 1 0.02423 0.01732 -0.02360 0.00138 -0.00553 D43 D44 D45 D46 D47 1 -0.01780 0.00718 0.00027 -0.05448 -0.05540 D48 D49 1 0.05308 0.05661 RFO step: Lambda0=3.039804202D-03 Lambda=-5.20840768D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.02464001 RMS(Int)= 0.00023725 Iteration 2 RMS(Cart)= 0.00023325 RMS(Int)= 0.00010407 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07771 0.00100 0.00000 0.00165 0.00165 2.07936 R2 2.63947 -0.00857 0.00000 0.00034 0.00026 2.63973 R3 2.63498 0.01071 0.00000 -0.00160 -0.00173 2.63325 R4 5.04141 0.00068 0.00000 0.03186 0.03204 5.07345 R5 5.04496 0.00395 0.00000 0.11148 0.11140 5.15636 R6 2.07771 0.00096 0.00000 0.00161 0.00161 2.07931 R7 2.63499 0.01079 0.00000 -0.00118 -0.00135 2.63365 R8 5.07179 0.00001 0.00000 0.01978 0.01996 5.09175 R9 5.05800 0.00348 0.00000 0.10314 0.10319 5.16119 R10 2.08291 0.00201 0.00000 0.00017 0.00011 2.08303 R11 3.96085 -0.00453 0.00000 0.06463 0.06494 4.02579 R12 4.64731 -0.00427 0.00000 -0.02480 -0.02537 4.62194 R13 2.81522 0.00184 0.00000 0.00015 0.00009 2.81531 R14 4.92021 0.00502 0.00000 0.13564 0.13539 5.05560 R15 4.72447 -0.00174 0.00000 0.05275 0.05286 4.77733 R16 2.08292 0.00222 0.00000 0.00006 0.00002 2.08294 R17 3.97306 -0.00481 0.00000 0.06608 0.06623 4.03929 R18 4.60345 -0.00280 0.00000 -0.00613 -0.00650 4.59695 R19 2.81523 0.00177 0.00000 -0.00006 -0.00006 2.81517 R20 5.00737 0.00313 0.00000 0.11264 0.11260 5.11997 R21 4.74633 -0.00260 0.00000 0.04998 0.05005 4.79638 R22 2.06465 0.00186 0.00000 -0.00043 -0.00028 2.06437 R23 2.66472 0.01052 0.00000 -0.00253 -0.00244 2.66228 R24 5.03278 0.00138 0.00000 0.06146 0.06143 5.09422 R25 5.05458 0.00136 0.00000 0.03434 0.03430 5.08888 R26 2.81213 0.00057 0.00000 -0.00051 -0.00046 2.81167 R27 5.14732 0.00023 0.00000 -0.02401 -0.02390 5.12343 R28 2.06463 0.00242 0.00000 -0.00033 -0.00010 2.06453 R29 4.99009 0.00191 0.00000 0.07254 0.07252 5.06261 R30 4.98655 0.00231 0.00000 0.05476 0.05472 5.04127 R31 2.81217 0.00019 0.00000 -0.00086 -0.00072 2.81145 R32 5.09987 0.00045 0.00000 -0.01265 -0.01239 5.08748 R33 2.12408 -0.00140 0.00000 -0.00180 -0.00179 2.12229 R34 2.12813 0.00028 0.00000 0.00001 0.00001 2.12814 R35 2.87630 0.00026 0.00000 0.00091 0.00093 2.87722 R36 2.12408 -0.00158 0.00000 -0.00185 -0.00184 2.12224 R37 2.12813 0.00032 0.00000 -0.00004 -0.00004 2.12809 R38 2.66385 0.00113 0.00000 0.00000 -0.00001 2.66384 R39 2.30642 0.00243 0.00000 0.00050 0.00050 2.30692 R40 2.66385 0.00086 0.00000 -0.00001 -0.00002 2.66383 R41 2.30642 0.00212 0.00000 0.00048 0.00048 2.30690 A1 2.10128 0.00008 0.00000 -0.00129 -0.00126 2.10001 A2 2.10780 -0.00007 0.00000 -0.00077 -0.00076 2.10704 A3 2.06152 0.00012 0.00000 0.00191 0.00186 2.06338 A4 2.10129 0.00026 0.00000 -0.00117 -0.00115 2.10014 A5 2.06151 -0.00025 0.00000 0.00150 0.00146 2.06297 A6 2.10780 0.00009 0.00000 -0.00071 -0.00069 2.10711 A7 2.10281 -0.00141 0.00000 -0.00496 -0.00504 2.09776 A8 2.08904 0.00022 0.00000 0.00474 0.00481 2.09385 A9 2.02211 0.00076 0.00000 0.00533 0.00527 2.02738 A10 2.10279 -0.00147 0.00000 -0.00462 -0.00470 2.09809 A11 2.08907 0.00029 0.00000 0.00531 0.00532 2.09439 A12 2.02213 0.00072 0.00000 0.00510 0.00506 2.02719 A13 2.19880 -0.00083 0.00000 0.00510 0.00483 2.20363 A14 2.10151 0.00117 0.00000 0.00631 0.00620 2.10771 A15 1.86728 -0.00115 0.00000 0.00044 0.00044 1.86772 A16 2.19882 -0.00120 0.00000 0.00427 0.00396 2.20278 A17 1.86726 -0.00099 0.00000 0.00097 0.00092 1.86817 A18 2.10151 0.00128 0.00000 0.00593 0.00594 2.10746 A19 1.92415 -0.00118 0.00000 -0.00344 -0.00340 1.92075 A20 1.87302 0.00117 0.00000 0.00197 0.00199 1.87501 A21 1.98125 -0.00024 0.00000 0.00123 0.00114 1.98239 A22 1.85504 0.00042 0.00000 0.00245 0.00243 1.85747 A23 1.92028 0.00084 0.00000 -0.00088 -0.00086 1.91942 A24 1.90515 -0.00097 0.00000 -0.00114 -0.00112 1.90404 A25 1.98126 0.00007 0.00000 0.00110 0.00102 1.98228 A26 1.92414 -0.00137 0.00000 -0.00364 -0.00359 1.92055 A27 1.87302 0.00104 0.00000 0.00236 0.00237 1.87538 A28 1.92028 0.00069 0.00000 -0.00103 -0.00101 1.91928 A29 1.90515 -0.00101 0.00000 -0.00115 -0.00113 1.90401 A30 1.85505 0.00062 0.00000 0.00258 0.00257 1.85761 A31 1.90331 -0.00001 0.00000 -0.00104 -0.00103 1.90229 A32 2.35368 -0.00015 0.00000 0.00001 0.00000 2.35368 A33 2.02619 0.00016 0.00000 0.00103 0.00102 2.02721 A34 1.90332 0.00000 0.00000 -0.00086 -0.00085 1.90247 A35 2.35368 -0.00017 0.00000 -0.00002 -0.00003 2.35366 A36 2.02618 0.00017 0.00000 0.00087 0.00086 2.02704 A37 1.88346 0.00215 0.00000 0.00056 0.00057 1.88403 D1 -0.00002 0.00007 0.00000 -0.00025 -0.00025 -0.00027 D2 2.97308 0.00069 0.00000 -0.00288 -0.00284 2.97024 D3 -2.97312 -0.00084 0.00000 0.00088 0.00087 -2.97225 D4 -0.00002 -0.00023 0.00000 -0.00175 -0.00172 -0.00175 D5 -0.02343 0.00046 0.00000 -0.00035 -0.00034 -0.02377 D6 2.71107 -0.00065 0.00000 0.01711 0.01714 2.72821 D7 2.94901 0.00139 0.00000 -0.00154 -0.00151 2.94750 D8 -0.59968 0.00028 0.00000 0.01593 0.01597 -0.58370 D9 -2.94901 -0.00108 0.00000 0.00256 0.00254 -2.94647 D10 0.59974 -0.00004 0.00000 -0.01300 -0.01308 0.58666 D11 0.02343 -0.00044 0.00000 -0.00012 -0.00010 0.02332 D12 -2.71101 0.00060 0.00000 -0.01569 -0.01572 -2.72673 D13 -0.57392 0.00012 0.00000 0.01306 0.01314 -0.56078 D14 -2.73732 0.00021 0.00000 0.01642 0.01648 -2.72085 D15 1.53270 -0.00039 0.00000 0.01393 0.01399 1.54669 D16 2.95665 0.00160 0.00000 0.00052 0.00047 2.95711 D17 0.79324 0.00169 0.00000 0.00388 0.00380 0.79705 D18 -1.21992 0.00109 0.00000 0.00139 0.00132 -1.21860 D19 2.73723 -0.00017 0.00000 -0.01772 -0.01778 2.71945 D20 -1.53279 0.00037 0.00000 -0.01551 -0.01556 -1.54835 D21 0.57383 -0.00019 0.00000 -0.01482 -0.01487 0.55896 D22 -0.79329 -0.00173 0.00000 -0.00325 -0.00320 -0.79649 D23 1.21988 -0.00119 0.00000 -0.00104 -0.00098 1.21890 D24 -2.95669 -0.00174 0.00000 -0.00035 -0.00029 -2.95698 D25 0.00003 -0.00003 0.00000 -0.00141 -0.00142 -0.00139 D26 -2.63792 0.00140 0.00000 -0.02545 -0.02534 -2.66326 D27 2.63797 -0.00132 0.00000 0.02400 0.02391 2.66188 D28 0.00003 0.00011 0.00000 -0.00004 -0.00002 0.00001 D29 2.68153 -0.00174 0.00000 0.02111 0.02099 2.70252 D30 -0.45735 -0.00108 0.00000 0.02405 0.02397 -0.43338 D31 0.00987 0.00011 0.00000 -0.00231 -0.00230 0.00757 D32 -3.12901 0.00076 0.00000 0.00063 0.00067 -3.12834 D33 -0.00992 -0.00030 0.00000 0.00237 0.00233 -0.00758 D34 3.12893 -0.00086 0.00000 0.00000 -0.00007 3.12886 D35 -2.68158 0.00185 0.00000 -0.01959 -0.01944 -2.70102 D36 0.45727 0.00128 0.00000 -0.02197 -0.02184 0.43543 D37 0.00005 -0.00005 0.00000 0.00061 0.00059 0.00064 D38 2.16555 -0.00126 0.00000 -0.00416 -0.00415 2.16140 D39 -2.08836 -0.00071 0.00000 -0.00229 -0.00228 -2.09064 D40 -2.16545 0.00103 0.00000 0.00491 0.00488 -2.16058 D41 0.00005 -0.00019 0.00000 0.00014 0.00014 0.00018 D42 2.02932 0.00037 0.00000 0.00200 0.00200 2.03133 D43 2.08846 0.00060 0.00000 0.00311 0.00308 2.09154 D44 -2.02923 -0.00061 0.00000 -0.00166 -0.00166 -2.03089 D45 0.00005 -0.00006 0.00000 0.00020 0.00020 0.00026 D46 0.01609 0.00039 0.00000 -0.00382 -0.00377 0.01232 D47 -3.12334 0.00084 0.00000 -0.00194 -0.00187 -3.12521 D48 -0.01607 -0.00032 0.00000 0.00379 0.00376 -0.01231 D49 3.12338 -0.00084 0.00000 0.00147 0.00141 3.12479 Item Value Threshold Converged? Maximum Force 0.010787 0.000450 NO RMS Force 0.002318 0.000300 NO Maximum Displacement 0.084690 0.001800 NO RMS Displacement 0.024703 0.001200 NO Predicted change in Energy=-1.065516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318218 -0.692479 -0.648212 2 1 0 2.923131 -1.244911 -1.382831 3 6 0 2.317682 0.704396 -0.642774 4 1 0 2.922310 1.263099 -1.372836 5 6 0 1.385415 1.359489 0.159745 6 1 0 1.229110 2.445538 0.054337 7 6 0 1.388201 -1.354924 0.150507 8 1 0 1.233329 -2.440374 0.037566 9 6 0 -0.355171 -0.694180 -0.894953 10 1 0 -0.999491 -1.358695 -0.314743 11 6 0 -0.367603 0.714251 -0.864468 12 1 0 -1.024606 1.340865 -0.256798 13 6 0 0.969008 -0.763851 1.452114 14 1 0 -0.045494 -1.149273 1.741106 15 1 0 1.686042 -1.134487 2.237435 16 6 0 0.967886 0.758700 1.457521 17 1 0 -0.047158 1.140404 1.749430 18 1 0 1.684570 1.124775 2.245263 19 6 0 0.118567 1.183287 -2.190008 20 6 0 0.138808 -1.096162 -2.239631 21 8 0 0.423759 0.063041 -2.989382 22 8 0 0.294950 2.275916 -2.705101 23 8 0 0.333987 -2.161932 -2.802031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100349 0.000000 3 C 1.396885 2.171186 0.000000 4 H 2.171242 2.508030 1.100325 0.000000 5 C 2.394470 3.395145 1.393665 2.172588 0.000000 6 H 3.395126 4.307502 2.168531 2.510361 1.102291 7 C 1.393455 2.172381 2.394583 3.395307 2.714430 8 H 2.168505 2.510397 3.395330 4.307854 3.804868 9 C 2.684752 3.359851 3.027169 3.847232 2.891295 10 H 3.400329 4.067029 3.920151 4.834655 3.647114 11 C 3.039620 3.864705 2.694439 3.373900 2.130356 12 H 3.932195 4.851682 3.424172 4.102406 2.445824 13 C 2.497365 3.476626 2.891924 3.988014 2.520354 14 H 3.391849 4.310553 3.834524 4.931940 3.292733 15 H 2.986968 3.827390 3.475063 4.506754 3.259922 16 C 2.891958 3.988112 2.497225 3.476364 1.489799 17 H 3.834468 4.931876 3.391933 4.310608 2.151131 18 H 3.475071 4.506940 2.986353 3.826457 2.119899 19 C 3.276292 3.796479 2.731186 2.921492 2.675311 20 C 2.728626 2.916966 3.246453 3.750377 3.652568 21 O 3.104974 3.246322 3.082994 3.208757 3.538723 22 O 4.139538 4.588241 3.288512 3.115084 3.199421 23 O 3.276493 3.091719 4.100399 4.524694 4.719960 6 7 8 9 10 6 H 0.000000 7 C 3.805006 0.000000 8 H 4.885943 1.102244 0.000000 9 C 3.642654 2.137503 2.538133 0.000000 10 H 4.424372 2.432601 2.505921 1.092416 0.000000 11 C 2.528052 2.897328 3.650796 1.408816 2.235751 12 H 2.529098 3.640716 4.413920 2.235351 2.700298 13 C 3.510215 1.489722 2.209421 2.695743 2.711201 14 H 4.170428 2.151227 2.490860 2.692920 2.276068 15 H 4.217972 2.119568 2.598021 3.764609 3.711599 16 C 2.209657 2.520388 3.510100 3.065204 3.390406 17 H 2.491099 3.292943 4.170384 3.233162 3.378349 18 H 2.598464 3.259562 4.217562 4.162944 4.463792 19 C 2.804223 3.678654 4.397237 2.329480 3.350872 20 C 4.358289 2.709373 2.861907 1.487872 2.251631 21 O 3.948304 3.577664 4.010600 2.359396 3.346740 22 O 2.918205 4.746862 5.535899 3.538469 4.538699 23 O 5.494439 3.237300 2.991598 2.503233 2.934273 11 12 13 14 15 11 C 0.000000 12 H 1.092502 0.000000 13 C 3.055792 3.365219 0.000000 14 H 3.219549 3.339321 1.123067 0.000000 15 H 4.154166 4.438037 1.126161 1.801326 0.000000 16 C 2.679018 2.692179 1.522560 2.178926 2.169832 17 H 2.667725 2.240655 2.178802 2.289693 2.901252 18 H 3.748382 3.694135 2.169798 2.901480 2.259276 19 C 1.487754 2.251439 4.216591 4.573993 5.237490 20 C 2.329189 3.350263 3.798505 3.985356 4.737038 21 O 2.359150 3.346284 4.550597 4.905857 5.508816 22 O 2.503139 2.934235 5.193936 5.622862 6.163980 23 O 3.538192 4.538014 4.522790 4.670073 5.317886 16 17 18 19 20 16 C 0.000000 17 H 1.123043 0.000000 18 H 1.126137 1.801382 0.000000 19 C 3.769095 3.943155 4.703978 0.000000 20 C 4.218627 4.577054 5.237959 2.280079 0.000000 21 O 4.533758 4.882501 5.488027 1.409643 1.409637 22 O 4.481317 4.609693 5.268991 1.220767 3.407632 23 O 5.203431 5.636177 6.172657 3.407560 1.220759 21 22 23 21 O 0.000000 22 O 2.234776 0.000000 23 O 2.234651 4.439078 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715482 -0.724897 1.412572 2 1 0 -0.179266 -1.298916 2.183118 3 6 0 -0.696269 0.671713 1.432533 4 1 0 -0.145031 1.208623 2.219031 5 6 0 -1.208508 1.353216 0.330050 6 1 0 -1.046232 2.438394 0.224687 7 6 0 -1.247590 -1.360674 0.292586 8 1 0 -1.116230 -2.446572 0.156526 9 6 0 0.237618 -0.703775 -1.097219 10 1 0 -0.160477 -1.349193 -1.883557 11 6 0 0.236085 0.705039 -1.095234 12 1 0 -0.162602 1.351104 -1.880861 13 6 0 -2.379053 -0.738081 -0.450004 14 1 0 -2.392676 -1.106713 -1.510761 15 1 0 -3.333943 -1.099658 0.025059 16 6 0 -2.357466 0.784177 -0.428625 17 1 0 -2.360404 1.182527 -1.478640 18 1 0 -3.301775 1.159163 0.057020 19 6 0 1.391129 1.141061 -0.265070 20 6 0 1.393851 -1.139014 -0.268090 21 8 0 2.060056 0.001166 0.225101 22 8 0 1.859166 2.220743 0.059736 23 8 0 1.864872 -2.218327 0.053586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2541753 0.9141356 0.6837652 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 427.4075271659 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 207.390585 Diff= 0.203D+03 RMSDP= 0.188D+00. It= 2 PL= 0.146D+00 DiagD=T ESCF= 33.031431 Diff=-0.174D+03 RMSDP= 0.353D-01. It= 3 PL= 0.512D-01 DiagD=T ESCF= 5.458783 Diff=-0.276D+02 RMSDP= 0.226D-01. It= 4 PL= 0.315D-01 DiagD=F ESCF= -3.170209 Diff=-0.863D+01 RMSDP= 0.502D-02. It= 5 PL= 0.132D-01 DiagD=F ESCF= -1.205021 Diff= 0.197D+01 RMSDP= 0.236D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.310502 Diff=-0.105D+00 RMSDP= 0.362D-02. It= 7 PL= 0.317D-02 DiagD=F ESCF= -1.461680 Diff=-0.151D+00 RMSDP= 0.355D-03. It= 8 PL= 0.928D-03 DiagD=F ESCF= -1.363400 Diff= 0.983D-01 RMSDP= 0.233D-03. It= 9 PL= 0.526D-03 DiagD=F ESCF= -1.364381 Diff=-0.981D-03 RMSDP= 0.278D-03. It= 10 PL= 0.800D-04 DiagD=F ESCF= -1.365304 Diff=-0.922D-03 RMSDP= 0.417D-04. It= 11 PL= 0.538D-04 DiagD=F ESCF= -1.364852 Diff= 0.452D-03 RMSDP= 0.293D-04. It= 12 PL= 0.348D-04 DiagD=F ESCF= -1.364866 Diff=-0.137D-04 RMSDP= 0.570D-04. It= 13 PL= 0.116D-04 DiagD=F ESCF= -1.364899 Diff=-0.330D-04 RMSDP= 0.786D-05. It= 14 PL= 0.123D-04 DiagD=F ESCF= -1.364881 Diff= 0.180D-04 RMSDP= 0.507D-05. It= 15 PL= 0.791D-05 DiagD=F ESCF= -1.364881 Diff=-0.400D-06 RMSDP= 0.107D-04. It= 16 PL= 0.187D-05 DiagD=F ESCF= -1.364882 Diff=-0.112D-05 RMSDP= 0.126D-05. It= 17 PL= 0.143D-05 DiagD=F ESCF= -1.364882 Diff= 0.655D-06 RMSDP= 0.754D-06. It= 18 PL= 0.988D-06 DiagD=F ESCF= -1.364882 Diff=-0.884D-08 RMSDP= 0.170D-05. It= 19 PL= 0.351D-06 DiagD=F ESCF= -1.364882 Diff=-0.281D-07 RMSDP= 0.172D-06. It= 20 PL= 0.256D-06 DiagD=F ESCF= -1.364882 Diff= 0.173D-07 RMSDP= 0.986D-07. Energy= -0.050159455383 NIter= 21. Dipole moment= -2.256709 -0.007952 -0.768852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004467656 0.005502209 -0.001205292 2 1 0.000384244 -0.000260308 -0.000081658 3 6 0.004415323 -0.005448844 -0.001279788 4 1 0.000378311 0.000258278 -0.000066324 5 6 -0.007514233 0.000474146 0.002716985 6 1 0.001056383 0.000676655 0.000060060 7 6 -0.007386226 -0.000288474 0.001813872 8 1 0.000908169 -0.000506370 -0.000051440 9 6 0.003178318 -0.005782143 0.000297952 10 1 0.000004714 0.000152567 0.000364912 11 6 0.003473500 0.005423105 -0.000822760 12 1 0.000402694 -0.000103632 0.000508922 13 6 0.000948699 -0.000411442 0.002363091 14 1 0.000343951 0.000160012 -0.000180767 15 1 -0.000055744 0.000146401 0.000269305 16 6 0.001341939 0.000356713 0.002911643 17 1 0.000402146 -0.000125478 0.000061564 18 1 -0.000054907 -0.000176755 0.000306443 19 6 -0.003586387 -0.000590475 -0.003885514 20 6 -0.003006321 0.000502691 -0.003334251 21 8 -0.000127987 -0.000092821 0.000014609 22 8 0.000029910 0.000895235 -0.000404619 23 8 -0.000004151 -0.000761269 -0.000376945 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514233 RMS 0.002353052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004338840 RMS 0.001003055 Search for a saddle point. Step number 2 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04788 0.00186 0.00391 0.00818 0.00851 Eigenvalues --- 0.01035 0.01117 0.01293 0.01425 0.01571 Eigenvalues --- 0.01646 0.01823 0.01945 0.02108 0.02409 Eigenvalues --- 0.02654 0.03199 0.03218 0.03568 0.04195 Eigenvalues --- 0.04211 0.04648 0.06115 0.07378 0.07692 Eigenvalues --- 0.08420 0.08453 0.08715 0.09568 0.10572 Eigenvalues --- 0.10814 0.11188 0.11230 0.12626 0.14450 Eigenvalues --- 0.16421 0.16778 0.17378 0.22594 0.28140 Eigenvalues --- 0.30224 0.30716 0.31201 0.31525 0.31658 Eigenvalues --- 0.32243 0.33342 0.33715 0.35019 0.35735 Eigenvalues --- 0.36357 0.36468 0.38283 0.38787 0.39822 Eigenvalues --- 0.39862 0.43988 0.48552 0.54443 0.60836 Eigenvalues --- 0.66666 1.17490 1.186401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00187 0.10274 -0.11186 0.16216 -0.03774 R6 R7 R8 R9 R10 1 0.00188 -0.11260 0.17011 -0.03688 -0.01529 R11 R12 R13 R14 R15 1 0.37009 0.16190 -0.01526 0.09195 0.21047 R16 R17 R18 R19 R20 1 -0.01528 0.36580 0.14648 -0.01580 0.10559 R21 R22 R23 R24 R25 1 0.20960 -0.01407 -0.12361 0.13304 -0.00406 R26 R27 R28 R29 R30 1 -0.00064 -0.02232 -0.01526 0.12993 -0.00952 R31 R32 R33 R34 R35 1 -0.00027 -0.02468 0.00058 0.00191 0.00596 R36 R37 R38 R39 R40 1 0.00078 0.00203 0.00548 -0.00184 0.00530 R41 A1 A2 A3 A4 1 -0.00184 -0.03781 0.01974 0.01567 -0.03792 A5 A6 A7 A8 A9 1 0.01521 0.02006 0.02815 0.03646 0.00291 A10 A11 A12 A13 A14 1 0.02627 0.03618 0.00421 0.05794 0.01111 A15 A16 A17 A18 A19 1 0.02161 0.05957 0.02140 0.01053 0.00887 A20 A21 A22 A23 A24 1 -0.01642 0.01441 -0.00122 0.00063 -0.00785 A25 A26 A27 A28 A29 1 0.01456 0.01050 -0.01744 0.00044 -0.00771 A30 A31 A32 A33 A34 1 -0.00203 -0.01573 0.00939 0.00634 -0.01567 A35 A36 A37 D1 D2 1 0.00922 0.00647 -0.01083 0.00034 -0.01486 D3 D4 D5 D6 D7 1 0.01416 -0.00104 -0.04955 0.14726 -0.06925 D8 D9 D10 D11 D12 1 0.12756 0.07143 -0.12647 0.05025 -0.14765 D13 D14 D15 D16 D17 1 0.12170 0.10241 0.10900 -0.07361 -0.09290 D18 D19 D20 D21 D22 1 -0.08631 -0.10287 -0.10878 -0.12105 0.09064 D23 D24 D25 D26 D27 1 0.08473 0.07246 -0.00144 -0.19680 0.19313 D28 D29 D30 D31 D32 1 -0.00223 0.16560 0.16147 -0.03131 -0.03544 D33 D34 D35 D36 D37 1 0.03507 0.03584 -0.16342 -0.16266 -0.00091 D38 D39 D40 D41 D42 1 0.02383 0.01718 -0.02355 0.00119 -0.00546 D43 D44 D45 D46 D47 1 -0.01791 0.00683 0.00018 -0.05483 -0.05546 D48 D49 1 0.05344 0.05673 RFO step: Lambda0=5.538394112D-04 Lambda=-2.14008723D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.02830579 RMS(Int)= 0.00027406 Iteration 2 RMS(Cart)= 0.00029913 RMS(Int)= 0.00011200 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07936 0.00040 0.00000 0.00067 0.00067 2.08003 R2 2.63973 -0.00315 0.00000 0.00157 0.00150 2.64123 R3 2.63325 0.00431 0.00000 -0.00228 -0.00240 2.63085 R4 5.07345 0.00017 0.00000 0.02214 0.02230 5.09575 R5 5.15636 0.00242 0.00000 0.13304 0.13300 5.28936 R6 2.07931 0.00038 0.00000 0.00067 0.00067 2.07998 R7 2.63365 0.00434 0.00000 -0.00198 -0.00214 2.63150 R8 5.09175 -0.00021 0.00000 0.00918 0.00932 5.10107 R9 5.16119 0.00217 0.00000 0.12502 0.12515 5.28634 R10 2.08303 0.00081 0.00000 0.00005 -0.00002 2.08301 R11 4.02579 -0.00177 0.00000 0.04248 0.04283 4.06862 R12 4.62194 -0.00216 0.00000 -0.04008 -0.04067 4.58127 R13 2.81531 0.00074 0.00000 0.00046 0.00033 2.81564 R14 5.05560 0.00298 0.00000 0.14123 0.14082 5.19643 R15 4.77733 -0.00055 0.00000 0.03990 0.04004 4.81736 R16 2.08294 0.00091 0.00000 0.00005 0.00001 2.08295 R17 4.03929 -0.00193 0.00000 0.04444 0.04464 4.08393 R18 4.59695 -0.00141 0.00000 -0.02173 -0.02211 4.57484 R19 2.81517 0.00072 0.00000 0.00034 0.00029 2.81546 R20 5.11997 0.00193 0.00000 0.11765 0.11750 5.23747 R21 4.79638 -0.00097 0.00000 0.03835 0.03843 4.83481 R22 2.06437 0.00079 0.00000 -0.00001 0.00015 2.06452 R23 2.66228 0.00417 0.00000 -0.00242 -0.00231 2.65996 R24 5.09422 0.00078 0.00000 0.04821 0.04825 5.14246 R25 5.08888 0.00076 0.00000 0.03642 0.03639 5.12528 R26 2.81167 0.00030 0.00000 0.00054 0.00065 2.81232 R27 5.12343 -0.00009 0.00000 -0.03247 -0.03241 5.09101 R28 2.06453 0.00103 0.00000 0.00011 0.00034 2.06487 R29 5.06261 0.00111 0.00000 0.06069 0.06074 5.12335 R30 5.04127 0.00130 0.00000 0.06093 0.06093 5.10220 R31 2.81145 0.00015 0.00000 0.00082 0.00104 2.81248 R32 5.08748 0.00010 0.00000 -0.01751 -0.01729 5.07019 R33 2.12229 -0.00057 0.00000 -0.00091 -0.00091 2.12138 R34 2.12814 0.00010 0.00000 -0.00006 -0.00006 2.12808 R35 2.87722 0.00008 0.00000 0.00058 0.00055 2.87777 R36 2.12224 -0.00065 0.00000 -0.00094 -0.00093 2.12131 R37 2.12809 0.00012 0.00000 -0.00009 -0.00009 2.12800 R38 2.66384 0.00045 0.00000 -0.00055 -0.00056 2.66328 R39 2.30692 0.00098 0.00000 -0.00015 -0.00015 2.30676 R40 2.66383 0.00033 0.00000 -0.00028 -0.00029 2.66354 R41 2.30690 0.00084 0.00000 -0.00013 -0.00013 2.30677 A1 2.10001 0.00008 0.00000 -0.00076 -0.00074 2.09928 A2 2.10704 -0.00004 0.00000 -0.00004 -0.00003 2.10701 A3 2.06338 0.00001 0.00000 0.00074 0.00071 2.06409 A4 2.10014 0.00017 0.00000 -0.00070 -0.00067 2.09946 A5 2.06297 -0.00016 0.00000 0.00071 0.00067 2.06364 A6 2.10711 0.00003 0.00000 -0.00006 -0.00003 2.10707 A7 2.09776 -0.00059 0.00000 -0.00318 -0.00323 2.09453 A8 2.09385 0.00007 0.00000 0.00152 0.00167 2.09552 A9 2.02738 0.00030 0.00000 0.00214 0.00209 2.02947 A10 2.09809 -0.00063 0.00000 -0.00284 -0.00288 2.09521 A11 2.09439 0.00010 0.00000 0.00210 0.00220 2.09659 A12 2.02719 0.00030 0.00000 0.00206 0.00203 2.02922 A13 2.20363 -0.00038 0.00000 0.00230 0.00218 2.20582 A14 2.10771 0.00047 0.00000 0.00148 0.00146 2.10917 A15 1.86772 -0.00045 0.00000 0.00032 0.00033 1.86805 A16 2.20278 -0.00053 0.00000 0.00203 0.00187 2.20465 A17 1.86817 -0.00043 0.00000 0.00024 0.00016 1.86833 A18 2.10746 0.00055 0.00000 0.00107 0.00118 2.10863 A19 1.92075 -0.00053 0.00000 -0.00088 -0.00086 1.91989 A20 1.87501 0.00051 0.00000 0.00066 0.00069 1.87570 A21 1.98239 -0.00009 0.00000 0.00047 0.00041 1.98280 A22 1.85747 0.00019 0.00000 0.00076 0.00075 1.85822 A23 1.91942 0.00031 0.00000 -0.00065 -0.00062 1.91880 A24 1.90404 -0.00037 0.00000 -0.00030 -0.00030 1.90374 A25 1.98228 0.00006 0.00000 0.00031 0.00027 1.98254 A26 1.92055 -0.00062 0.00000 -0.00078 -0.00075 1.91980 A27 1.87538 0.00044 0.00000 0.00072 0.00072 1.87610 A28 1.91928 0.00025 0.00000 -0.00069 -0.00066 1.91862 A29 1.90401 -0.00040 0.00000 -0.00022 -0.00022 1.90379 A30 1.85761 0.00029 0.00000 0.00073 0.00072 1.85833 A31 1.90229 0.00004 0.00000 -0.00031 -0.00028 1.90201 A32 2.35368 -0.00008 0.00000 -0.00060 -0.00062 2.35306 A33 2.02721 0.00004 0.00000 0.00091 0.00090 2.02811 A34 1.90247 0.00002 0.00000 -0.00031 -0.00029 1.90218 A35 2.35366 -0.00008 0.00000 -0.00037 -0.00038 2.35327 A36 2.02704 0.00006 0.00000 0.00068 0.00067 2.02771 A37 1.88403 0.00082 0.00000 0.00009 0.00011 1.88414 D1 -0.00027 0.00003 0.00000 -0.00030 -0.00030 -0.00057 D2 2.97024 0.00028 0.00000 -0.00059 -0.00056 2.96968 D3 -2.97225 -0.00036 0.00000 0.00009 0.00009 -2.97217 D4 -0.00175 -0.00010 0.00000 -0.00020 -0.00017 -0.00192 D5 -0.02377 0.00023 0.00000 0.00225 0.00223 -0.02154 D6 2.72821 -0.00036 0.00000 0.00661 0.00667 2.73488 D7 2.94750 0.00063 0.00000 0.00179 0.00177 2.94927 D8 -0.58370 0.00004 0.00000 0.00614 0.00620 -0.57750 D9 -2.94647 -0.00049 0.00000 -0.00304 -0.00301 -2.94949 D10 0.58666 0.00007 0.00000 -0.00492 -0.00501 0.58165 D11 0.02332 -0.00022 0.00000 -0.00340 -0.00334 0.01999 D12 -2.72673 0.00034 0.00000 -0.00527 -0.00534 -2.73207 D13 -0.56078 -0.00004 0.00000 0.00389 0.00398 -0.55680 D14 -2.72085 0.00006 0.00000 0.00516 0.00523 -2.71562 D15 1.54669 -0.00020 0.00000 0.00431 0.00437 1.55106 D16 2.95711 0.00069 0.00000 0.00324 0.00321 2.96032 D17 0.79705 0.00079 0.00000 0.00451 0.00446 0.80151 D18 -1.21860 0.00053 0.00000 0.00366 0.00360 -1.21500 D19 2.71945 -0.00004 0.00000 -0.00803 -0.00808 2.71137 D20 -1.54835 0.00019 0.00000 -0.00722 -0.00727 -1.55562 D21 0.55896 0.00002 0.00000 -0.00685 -0.00691 0.55206 D22 -0.79649 -0.00081 0.00000 -0.00491 -0.00488 -0.80136 D23 1.21890 -0.00057 0.00000 -0.00410 -0.00406 1.21484 D24 -2.95698 -0.00074 0.00000 -0.00373 -0.00370 -2.96068 D25 -0.00139 -0.00001 0.00000 -0.00154 -0.00155 -0.00294 D26 -2.66326 0.00071 0.00000 -0.00884 -0.00866 -2.67192 D27 2.66188 -0.00066 0.00000 0.00750 0.00733 2.66921 D28 0.00001 0.00006 0.00000 0.00020 0.00022 0.00023 D29 2.70252 -0.00082 0.00000 0.00771 0.00754 2.71007 D30 -0.43338 -0.00049 0.00000 0.00912 0.00899 -0.42439 D31 0.00757 0.00004 0.00000 -0.00102 -0.00101 0.00656 D32 -3.12834 0.00038 0.00000 0.00038 0.00044 -3.12790 D33 -0.00758 -0.00015 0.00000 0.00069 0.00064 -0.00694 D34 3.12886 -0.00043 0.00000 -0.00016 -0.00025 3.12861 D35 -2.70102 0.00086 0.00000 -0.00647 -0.00626 -2.70727 D36 0.43543 0.00058 0.00000 -0.00731 -0.00715 0.42828 D37 0.00064 -0.00003 0.00000 0.00185 0.00182 0.00246 D38 2.16140 -0.00061 0.00000 0.00053 0.00053 2.16192 D39 -2.09064 -0.00035 0.00000 0.00089 0.00089 -2.08975 D40 -2.16058 0.00049 0.00000 0.00316 0.00313 -2.15745 D41 0.00018 -0.00009 0.00000 0.00183 0.00183 0.00201 D42 2.03133 0.00017 0.00000 0.00219 0.00220 2.03352 D43 2.09154 0.00030 0.00000 0.00278 0.00275 2.09429 D44 -2.03089 -0.00028 0.00000 0.00146 0.00146 -2.02943 D45 0.00026 -0.00002 0.00000 0.00182 0.00182 0.00208 D46 0.01232 0.00018 0.00000 -0.00133 -0.00127 0.01104 D47 -3.12521 0.00041 0.00000 -0.00066 -0.00056 -3.12577 D48 -0.01231 -0.00014 0.00000 0.00146 0.00141 -0.01090 D49 3.12479 -0.00041 0.00000 0.00034 0.00026 3.12505 Item Value Threshold Converged? Maximum Force 0.004339 0.000450 NO RMS Force 0.001003 0.000300 NO Maximum Displacement 0.101678 0.001800 NO RMS Displacement 0.028379 0.001200 NO Predicted change in Energy=-8.552000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333216 -0.687100 -0.627869 2 1 0 2.941122 -1.235825 -1.363328 3 6 0 2.331049 0.710541 -0.617708 4 1 0 2.937572 1.271945 -1.344655 5 6 0 1.396602 1.362143 0.183147 6 1 0 1.244431 2.448972 0.079865 7 6 0 1.402798 -1.353564 0.164800 8 1 0 1.253492 -2.439183 0.046099 9 6 0 -0.348027 -0.690590 -0.914800 10 1 0 -0.971355 -1.352099 -0.308651 11 6 0 -0.354498 0.716778 -0.890470 12 1 0 -0.986238 1.350275 -0.263146 13 6 0 0.970768 -0.766816 1.464341 14 1 0 -0.046520 -1.152804 1.740641 15 1 0 1.679571 -1.139792 2.255956 16 6 0 0.969039 0.755996 1.475351 17 1 0 -0.048585 1.135418 1.759242 18 1 0 1.678617 1.119153 2.270769 19 6 0 0.094904 1.178425 -2.232097 20 6 0 0.105706 -1.101014 -2.271438 21 8 0 0.371872 0.053590 -3.034777 22 8 0 0.259733 2.268416 -2.756339 23 8 0 0.280181 -2.170374 -2.833676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100703 0.000000 3 C 1.397680 2.171746 0.000000 4 H 2.171839 2.507842 1.100679 0.000000 5 C 2.394659 3.395079 1.392532 2.171843 0.000000 6 H 3.394303 4.305728 2.165523 2.506267 1.102280 7 C 1.392184 2.171515 2.394682 3.395186 2.715776 8 H 2.165601 2.506521 3.394485 4.306134 3.806486 9 C 2.696554 3.364068 3.037907 3.851165 2.909111 10 H 3.385900 4.053806 3.905877 4.820645 3.635408 11 C 3.043623 3.859710 2.699370 3.369305 2.153021 12 H 3.911867 4.829334 3.396965 4.070882 2.424303 13 C 2.497992 3.478215 2.892729 3.989401 2.520964 14 H 3.389671 4.309005 3.832323 4.929834 3.291405 15 H 2.991426 3.834051 3.479383 4.512587 3.261332 16 C 2.892583 3.989305 2.497605 3.477608 1.489971 17 H 3.833125 4.930677 3.390143 4.309286 2.150359 18 H 3.477521 4.510710 2.989303 3.831398 2.120553 19 C 3.326226 3.832012 2.797412 2.979440 2.749831 20 C 2.799008 2.980339 3.311904 3.809110 3.709250 21 O 3.191975 3.325263 3.179966 3.305105 3.621798 22 O 4.191037 4.627097 3.360218 3.186946 3.279387 23 O 3.358667 3.180552 4.173278 4.596571 4.777687 6 7 8 9 10 6 H 0.000000 7 C 3.806781 0.000000 8 H 4.888280 1.102247 0.000000 9 C 3.658159 2.161124 2.558470 0.000000 10 H 4.416877 2.420901 2.501509 1.092497 0.000000 11 C 2.549239 2.913417 3.663725 1.407593 2.235907 12 H 2.510115 3.633370 4.412711 2.235418 2.702798 13 C 3.511832 1.489876 2.210917 2.721275 2.694049 14 H 4.171034 2.150373 2.493246 2.712179 2.257131 15 H 4.219473 2.120197 2.598735 3.790333 3.694550 16 C 2.211197 2.521098 3.511815 3.088704 3.375183 17 H 2.493517 3.292991 4.172293 3.251840 3.363841 18 H 2.599423 3.259680 4.218014 4.186920 4.447792 19 C 2.877650 3.723798 4.429401 2.329093 3.352626 20 C 4.407689 2.771549 2.911888 1.488217 2.252918 21 O 4.024949 3.644199 4.059923 2.359314 3.348430 22 O 3.007704 4.791491 5.568007 3.537845 4.540361 23 O 5.545887 3.304286 3.051672 2.503297 2.934564 11 12 13 14 15 11 C 0.000000 12 H 1.092681 0.000000 13 C 3.082615 3.360976 0.000000 14 H 3.242366 3.341203 1.122588 0.000000 15 H 4.181422 4.433153 1.126130 1.801419 0.000000 16 C 2.711162 2.683030 1.522853 2.178361 2.169842 17 H 2.699966 2.239511 2.178196 2.288298 2.899971 18 H 3.780065 3.684507 2.169852 2.901538 2.258994 19 C 1.488302 2.252814 4.267875 4.608392 5.294140 20 C 2.328782 3.351775 3.849164 4.015300 4.793313 21 O 2.359128 3.347805 4.612354 4.943183 5.579077 22 O 2.503263 2.934525 5.247127 5.658742 6.225345 23 O 3.537586 4.539429 4.573821 4.697506 5.378173 16 17 18 19 20 16 C 0.000000 17 H 1.122548 0.000000 18 H 1.126088 1.801431 0.000000 19 C 3.832457 3.994148 4.773622 0.000000 20 C 4.269925 4.612137 5.294794 2.279804 0.000000 21 O 4.603394 4.932520 5.567031 1.409348 1.409482 22 O 4.549475 4.665749 5.348444 1.220687 3.407625 23 O 5.254130 5.668442 6.231531 3.407445 1.220690 21 22 23 21 O 0.000000 22 O 2.235074 0.000000 23 O 2.234919 4.439510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.769170 -0.712102 1.421174 2 1 0 -0.242170 -1.276058 2.205886 3 6 0 -0.759274 0.685513 1.430435 4 1 0 -0.224933 1.231668 2.222703 5 6 0 -1.255675 1.355304 0.315038 6 1 0 -1.098935 2.441232 0.209136 7 6 0 -1.276803 -1.360340 0.298555 8 1 0 -1.135663 -2.446809 0.177670 9 6 0 0.261005 -0.704302 -1.070830 10 1 0 -0.154067 -1.352374 -1.846243 11 6 0 0.258652 0.703289 -1.069587 12 1 0 -0.156733 1.350423 -1.845875 13 6 0 -2.394011 -0.750421 -0.475767 14 1 0 -2.377937 -1.125935 -1.533564 15 1 0 -3.358174 -1.114927 -0.022232 16 6 0 -2.383348 0.772357 -0.465053 17 1 0 -2.364038 1.162264 -1.517532 18 1 0 -3.341352 1.143934 -0.004366 19 6 0 1.425626 1.140841 -0.256100 20 6 0 1.429287 -1.138960 -0.257822 21 8 0 2.102454 0.001744 0.224134 22 8 0 1.897044 2.221348 0.060673 23 8 0 1.905035 -2.218153 0.056962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558664 0.8872527 0.6679972 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0678406041 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.548669 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= -0.406431 Diff=-0.130D+02 RMSDP= 0.516D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.291398 Diff=-0.885D+00 RMSDP= 0.243D-02. It= 4 PL= 0.330D-02 DiagD=F ESCF= -1.430070 Diff=-0.139D+00 RMSDP= 0.332D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.391067 Diff= 0.390D-01 RMSDP= 0.174D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= -1.391687 Diff=-0.620D-03 RMSDP= 0.219D-03. It= 7 PL= 0.184D-03 DiagD=F ESCF= -1.392301 Diff=-0.614D-03 RMSDP= 0.514D-04. It= 8 PL= 0.102D-03 DiagD=F ESCF= -1.392088 Diff= 0.213D-03 RMSDP= 0.386D-04. 3-point extrapolation. It= 9 PL= 0.808D-04 DiagD=F ESCF= -1.392112 Diff=-0.238D-04 RMSDP= 0.103D-03. It= 10 PL= 0.326D-03 DiagD=F ESCF= -1.392121 Diff=-0.977D-05 RMSDP= 0.443D-04. It= 11 PL= 0.899D-04 DiagD=F ESCF= -1.392102 Diff= 0.196D-04 RMSDP= 0.334D-04. It= 12 PL= 0.657D-04 DiagD=F ESCF= -1.392119 Diff=-0.177D-04 RMSDP= 0.979D-04. It= 13 PL= 0.622D-05 DiagD=F ESCF= -1.392207 Diff=-0.879D-04 RMSDP= 0.138D-05. It= 14 PL= 0.537D-05 DiagD=F ESCF= -1.392143 Diff= 0.646D-04 RMSDP= 0.957D-06. It= 15 PL= 0.188D-05 DiagD=F ESCF= -1.392143 Diff=-0.145D-07 RMSDP= 0.110D-05. It= 16 PL= 0.695D-06 DiagD=F ESCF= -1.392143 Diff=-0.150D-07 RMSDP= 0.361D-06. It= 17 PL= 0.547D-06 DiagD=F ESCF= -1.392143 Diff= 0.273D-08 RMSDP= 0.271D-06. 3-point extrapolation. It= 18 PL= 0.419D-06 DiagD=F ESCF= -1.392143 Diff=-0.116D-08 RMSDP= 0.681D-06. It= 19 PL= 0.164D-05 DiagD=F ESCF= -1.392143 Diff=-0.553D-09 RMSDP= 0.315D-06. It= 20 PL= 0.468D-06 DiagD=F ESCF= -1.392143 Diff= 0.103D-08 RMSDP= 0.236D-06. It= 21 PL= 0.370D-06 DiagD=F ESCF= -1.392143 Diff=-0.878D-09 RMSDP= 0.667D-06. It= 22 PL= 0.106D-06 DiagD=F ESCF= -1.392143 Diff=-0.411D-08 RMSDP= 0.203D-07. Energy= -0.051161306303 NIter= 23. Dipole moment= -2.269251 -0.004891 -0.773494 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380310 0.000755648 0.000170069 2 1 0.000101369 -0.000055876 -0.000011532 3 6 0.001310873 -0.000756481 0.000114440 4 1 0.000089768 0.000055698 -0.000014177 5 6 -0.001082700 0.000297575 0.001375855 6 1 0.000330917 0.000301053 0.000115505 7 6 -0.001250005 -0.000186047 0.000916503 8 1 0.000271045 -0.000201837 0.000046603 9 6 0.000306661 -0.000715242 -0.000333565 10 1 0.000251672 0.000096862 0.000165112 11 6 0.000223450 0.000603078 -0.000889294 12 1 0.000399455 -0.000086854 0.000197484 13 6 0.000254174 -0.000115057 0.000610784 14 1 0.000072814 0.000027874 0.000032319 15 1 -0.000022987 0.000021026 0.000059153 16 6 0.000373531 0.000052765 0.000868428 17 1 0.000086302 -0.000007665 0.000157404 18 1 -0.000011189 -0.000029897 0.000068984 19 6 -0.001525646 -0.000187135 -0.001773446 20 6 -0.001299120 0.000105237 -0.001502688 21 8 -0.000135767 -0.000029610 -0.000070897 22 8 -0.000063044 0.000281768 -0.000170321 23 8 -0.000061880 -0.000226881 -0.000132723 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773446 RMS 0.000590422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001462619 RMS 0.000284734 Search for a saddle point. Step number 3 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04812 0.00186 0.00391 0.00809 0.00845 Eigenvalues --- 0.00921 0.01036 0.01293 0.01334 0.01570 Eigenvalues --- 0.01639 0.01821 0.01937 0.02079 0.02397 Eigenvalues --- 0.02653 0.03192 0.03213 0.03568 0.04194 Eigenvalues --- 0.04209 0.04640 0.06111 0.07370 0.07685 Eigenvalues --- 0.08419 0.08450 0.08715 0.09564 0.10571 Eigenvalues --- 0.10812 0.11186 0.11229 0.12624 0.14447 Eigenvalues --- 0.16419 0.16775 0.17377 0.22579 0.28137 Eigenvalues --- 0.30222 0.30711 0.31199 0.31519 0.31655 Eigenvalues --- 0.32236 0.33298 0.33713 0.34984 0.35734 Eigenvalues --- 0.36352 0.36465 0.38274 0.38772 0.39815 Eigenvalues --- 0.39858 0.43974 0.48548 0.54436 0.60815 Eigenvalues --- 0.66648 1.17489 1.186331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00186 0.10306 -0.11237 0.16245 -0.03111 R6 R7 R8 R9 R10 1 0.00186 -0.11328 0.17040 -0.03023 -0.01533 R11 R12 R13 R14 R15 1 0.37004 0.15796 -0.01443 0.10280 0.21220 R16 R17 R18 R19 R20 1 -0.01523 0.36465 0.14365 -0.01513 0.11282 R21 R22 R23 R24 R25 1 0.20972 -0.01407 -0.12449 0.13334 -0.00343 R26 R27 R28 R29 R30 1 -0.00130 -0.02270 -0.01518 0.13107 -0.00760 R31 R32 R33 R34 R35 1 -0.00116 -0.02395 0.00064 0.00187 0.00661 R36 R37 R38 R39 R40 1 0.00084 0.00202 0.00565 -0.00177 0.00543 R41 A1 A2 A3 A4 1 -0.00180 -0.03785 0.01985 0.01565 -0.03801 A5 A6 A7 A8 A9 1 0.01529 0.02014 0.02827 0.03605 0.00292 A10 A11 A12 A13 A14 1 0.02604 0.03555 0.00413 0.05633 0.01040 A15 A16 A17 A18 A19 1 0.02179 0.05789 0.02172 0.01024 0.00881 A20 A21 A22 A23 A24 1 -0.01620 0.01413 -0.00121 0.00066 -0.00773 A25 A26 A27 A28 A29 1 0.01424 0.01042 -0.01730 0.00051 -0.00758 A30 A31 A32 A33 A34 1 -0.00189 -0.01596 0.00953 0.00642 -0.01590 A35 A36 A37 D1 D2 1 0.00927 0.00664 -0.01096 0.00041 -0.01430 D3 D4 D5 D6 D7 1 0.01384 -0.00087 -0.04941 0.14676 -0.06875 D8 D9 D10 D11 D12 1 0.12741 0.07105 -0.12667 0.05033 -0.14738 D13 D14 D15 D16 D17 1 0.12205 0.10301 0.10938 -0.07370 -0.09274 D18 D19 D20 D21 D22 1 -0.08636 -0.10300 -0.10879 -0.12094 0.09037 D23 D24 D25 D26 D27 1 0.08457 0.07243 -0.00113 -0.19655 0.19314 D28 D29 D30 D31 D32 1 -0.00227 0.16438 0.16115 -0.03155 -0.03479 D33 D34 D35 D36 D37 1 0.03540 0.03510 -0.16235 -0.16265 -0.00118 D38 D39 D40 D41 D42 1 0.02323 0.01687 -0.02354 0.00088 -0.00549 D43 D44 D45 D46 D47 1 -0.01800 0.00642 0.00005 -0.05529 -0.05508 D48 D49 1 0.05387 0.05647 RFO step: Lambda0=7.836002626D-06 Lambda=-6.80458680D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02671820 RMS(Int)= 0.00026045 Iteration 2 RMS(Cart)= 0.00030851 RMS(Int)= 0.00009055 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08003 0.00009 0.00000 -0.00012 -0.00012 2.07991 R2 2.64123 -0.00019 0.00000 0.00051 0.00049 2.64172 R3 2.63085 0.00083 0.00000 0.00018 0.00011 2.63096 R4 5.09575 0.00004 0.00000 0.00740 0.00746 5.10321 R5 5.28936 0.00119 0.00000 0.12559 0.12564 5.41500 R6 2.07998 0.00009 0.00000 -0.00007 -0.00007 2.07991 R7 2.63150 0.00084 0.00000 -0.00041 -0.00051 2.63099 R8 5.10107 -0.00010 0.00000 0.00338 0.00346 5.10453 R9 5.28634 0.00111 0.00000 0.12429 0.12443 5.41077 R10 2.08301 0.00015 0.00000 0.00010 0.00005 2.08305 R11 4.06862 -0.00011 0.00000 0.01903 0.01930 4.08792 R12 4.58127 -0.00072 0.00000 -0.03879 -0.03915 4.54212 R13 2.81564 0.00016 0.00000 0.00057 0.00042 2.81606 R14 5.19643 0.00146 0.00000 0.11889 0.11848 5.31491 R15 4.81736 0.00016 0.00000 0.02211 0.02220 4.83956 R16 2.08295 0.00017 0.00000 0.00029 0.00026 2.08321 R17 4.08393 -0.00022 0.00000 0.00724 0.00742 4.09136 R18 4.57484 -0.00045 0.00000 -0.03365 -0.03387 4.54097 R19 2.81546 0.00014 0.00000 0.00078 0.00068 2.81614 R20 5.23747 0.00097 0.00000 0.09312 0.09286 5.33032 R21 4.83481 -0.00003 0.00000 0.00985 0.00990 4.84471 R22 2.06452 0.00013 0.00000 0.00061 0.00071 2.06523 R23 2.65996 0.00060 0.00000 0.00025 0.00037 2.66033 R24 5.14246 0.00036 0.00000 0.01941 0.01955 5.16201 R25 5.12528 0.00028 0.00000 0.02165 0.02168 5.14696 R26 2.81232 0.00006 0.00000 0.00165 0.00182 2.81414 R27 5.09101 -0.00022 0.00000 -0.03536 -0.03542 5.05560 R28 2.06487 0.00018 0.00000 0.00033 0.00047 2.06534 R29 5.12335 0.00053 0.00000 0.03406 0.03419 5.15755 R30 5.10220 0.00052 0.00000 0.04412 0.04414 5.14634 R31 2.81248 0.00002 0.00000 0.00117 0.00140 2.81388 R32 5.07019 -0.00008 0.00000 -0.02279 -0.02272 5.04747 R33 2.12138 -0.00012 0.00000 -0.00026 -0.00027 2.12111 R34 2.12808 0.00002 0.00000 -0.00008 -0.00008 2.12799 R35 2.87777 0.00001 0.00000 0.00008 0.00002 2.87780 R36 2.12131 -0.00014 0.00000 -0.00023 -0.00024 2.12107 R37 2.12800 0.00003 0.00000 0.00000 0.00000 2.12800 R38 2.66328 0.00011 0.00000 -0.00055 -0.00058 2.66270 R39 2.30676 0.00032 0.00000 -0.00032 -0.00032 2.30644 R40 2.66354 0.00005 0.00000 -0.00075 -0.00079 2.66275 R41 2.30677 0.00025 0.00000 -0.00035 -0.00035 2.30642 A1 2.09928 0.00003 0.00000 0.00021 0.00023 2.09951 A2 2.10701 0.00001 0.00000 0.00029 0.00030 2.10732 A3 2.06409 -0.00002 0.00000 -0.00036 -0.00040 2.06369 A4 2.09946 0.00006 0.00000 0.00006 0.00008 2.09954 A5 2.06364 -0.00008 0.00000 0.00003 0.00000 2.06364 A6 2.10707 0.00003 0.00000 0.00027 0.00029 2.10736 A7 2.09453 -0.00008 0.00000 -0.00059 -0.00064 2.09389 A8 2.09552 0.00000 0.00000 -0.00095 -0.00084 2.09468 A9 2.02947 0.00005 0.00000 -0.00010 -0.00014 2.02933 A10 2.09521 -0.00012 0.00000 -0.00117 -0.00121 2.09400 A11 2.09659 0.00002 0.00000 -0.00143 -0.00136 2.09523 A12 2.02922 0.00006 0.00000 -0.00039 -0.00043 2.02879 A13 2.20582 -0.00010 0.00000 -0.00178 -0.00183 2.20398 A14 2.10917 0.00004 0.00000 -0.00332 -0.00339 2.10578 A15 1.86805 -0.00004 0.00000 -0.00044 -0.00047 1.86758 A16 2.20465 -0.00014 0.00000 -0.00075 -0.00083 2.20382 A17 1.86833 -0.00008 0.00000 -0.00037 -0.00044 1.86789 A18 2.10863 0.00011 0.00000 -0.00264 -0.00262 2.10601 A19 1.91989 -0.00016 0.00000 0.00055 0.00053 1.92043 A20 1.87570 0.00012 0.00000 -0.00001 0.00000 1.87570 A21 1.98280 0.00001 0.00000 -0.00022 -0.00024 1.98256 A22 1.85822 0.00006 0.00000 -0.00027 -0.00026 1.85796 A23 1.91880 0.00004 0.00000 -0.00009 -0.00007 1.91873 A24 1.90374 -0.00006 0.00000 0.00004 0.00003 1.90376 A25 1.98254 0.00008 0.00000 -0.00016 -0.00018 1.98236 A26 1.91980 -0.00019 0.00000 0.00086 0.00086 1.92066 A27 1.87610 0.00008 0.00000 -0.00043 -0.00042 1.87568 A28 1.91862 0.00002 0.00000 0.00002 0.00004 1.91866 A29 1.90379 -0.00008 0.00000 0.00006 0.00005 1.90384 A30 1.85833 0.00010 0.00000 -0.00038 -0.00038 1.85795 A31 1.90201 0.00002 0.00000 0.00049 0.00053 1.90254 A32 2.35306 -0.00001 0.00000 -0.00070 -0.00072 2.35234 A33 2.02811 -0.00001 0.00000 0.00021 0.00018 2.02829 A34 1.90218 -0.00001 0.00000 0.00037 0.00042 1.90260 A35 2.35327 -0.00002 0.00000 -0.00089 -0.00091 2.35236 A36 2.02771 0.00002 0.00000 0.00051 0.00048 2.02819 A37 1.88414 0.00011 0.00000 -0.00003 -0.00003 1.88411 D1 -0.00057 0.00001 0.00000 0.00082 0.00082 0.00025 D2 2.96968 0.00007 0.00000 0.00323 0.00326 2.97294 D3 -2.97217 -0.00009 0.00000 -0.00010 -0.00011 -2.97228 D4 -0.00192 -0.00003 0.00000 0.00231 0.00233 0.00041 D5 -0.02154 0.00003 0.00000 0.00350 0.00348 -0.01806 D6 2.73488 -0.00008 0.00000 -0.00546 -0.00541 2.72947 D7 2.94927 0.00013 0.00000 0.00442 0.00441 2.95368 D8 -0.57750 0.00002 0.00000 -0.00454 -0.00448 -0.58197 D9 -2.94949 -0.00009 0.00000 -0.00348 -0.00347 -2.95295 D10 0.58165 -0.00001 0.00000 0.00135 0.00126 0.58291 D11 0.01999 -0.00003 0.00000 -0.00108 -0.00104 0.01895 D12 -2.73207 0.00005 0.00000 0.00375 0.00369 -2.72838 D13 -0.55680 0.00000 0.00000 -0.00264 -0.00256 -0.55936 D14 -2.71562 0.00006 0.00000 -0.00321 -0.00314 -2.71876 D15 1.55106 0.00000 0.00000 -0.00296 -0.00291 1.54815 D16 2.96032 0.00010 0.00000 0.00212 0.00210 2.96242 D17 0.80151 0.00016 0.00000 0.00155 0.00152 0.80303 D18 -1.21500 0.00010 0.00000 0.00180 0.00175 -1.21325 D19 2.71137 -0.00004 0.00000 0.00309 0.00303 2.71440 D20 -1.55562 0.00001 0.00000 0.00305 0.00300 -1.55261 D21 0.55206 0.00002 0.00000 0.00294 0.00289 0.55494 D22 -0.80136 -0.00017 0.00000 -0.00571 -0.00569 -0.80705 D23 1.21484 -0.00012 0.00000 -0.00574 -0.00572 1.20912 D24 -2.96068 -0.00011 0.00000 -0.00585 -0.00584 -2.96651 D25 -0.00294 0.00001 0.00000 0.00335 0.00334 0.00040 D26 -2.67192 0.00022 0.00000 0.01221 0.01239 -2.65954 D27 2.66921 -0.00018 0.00000 -0.00961 -0.00979 2.65943 D28 0.00023 0.00002 0.00000 -0.00076 -0.00074 -0.00051 D29 2.71007 -0.00025 0.00000 -0.01167 -0.01180 2.69827 D30 -0.42439 -0.00008 0.00000 -0.01059 -0.01068 -0.43507 D31 0.00656 -0.00002 0.00000 -0.00002 0.00000 0.00655 D32 -3.12790 0.00015 0.00000 0.00107 0.00111 -3.12679 D33 -0.00694 0.00000 0.00000 0.00129 0.00126 -0.00569 D34 3.12861 -0.00018 0.00000 -0.00020 -0.00027 3.12834 D35 -2.70727 0.00026 0.00000 0.00899 0.00915 -2.69812 D36 0.42828 0.00009 0.00000 0.00750 0.00762 0.43590 D37 0.00246 -0.00002 0.00000 0.00044 0.00043 0.00289 D38 2.16192 -0.00020 0.00000 0.00147 0.00145 2.16338 D39 -2.08975 -0.00012 0.00000 0.00105 0.00104 -2.08871 D40 -2.15745 0.00015 0.00000 -0.00004 -0.00004 -2.15749 D41 0.00201 -0.00003 0.00000 0.00098 0.00098 0.00299 D42 2.03352 0.00005 0.00000 0.00056 0.00057 2.03410 D43 2.09429 0.00009 0.00000 0.00031 0.00029 2.09458 D44 -2.02943 -0.00008 0.00000 0.00133 0.00132 -2.02811 D45 0.00208 0.00000 0.00000 0.00091 0.00091 0.00299 D46 0.01104 -0.00001 0.00000 -0.00130 -0.00125 0.00979 D47 -3.12577 0.00013 0.00000 -0.00011 -0.00004 -3.12582 D48 -0.01090 0.00002 0.00000 0.00083 0.00079 -0.01011 D49 3.12505 -0.00012 0.00000 -0.00004 -0.00010 3.12495 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.103807 0.001800 NO RMS Displacement 0.026774 0.001200 NO Predicted change in Energy=-3.582238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349791 -0.682885 -0.607597 2 1 0 2.966532 -1.229746 -1.336972 3 6 0 2.347033 0.714985 -0.593923 4 1 0 2.961388 1.278473 -1.312576 5 6 0 1.405588 1.364117 0.200244 6 1 0 1.256736 2.451733 0.100189 7 6 0 1.410660 -1.351193 0.173263 8 1 0 1.266579 -2.437420 0.052405 9 6 0 -0.331577 -0.689152 -0.928445 10 1 0 -0.944041 -1.346251 -0.305968 11 6 0 -0.335717 0.718497 -0.909083 12 1 0 -0.951835 1.354501 -0.268461 13 6 0 0.969651 -0.768493 1.472023 14 1 0 -0.049608 -1.154528 1.740300 15 1 0 1.672627 -1.144517 2.267322 16 6 0 0.968888 0.754288 1.487907 17 1 0 -0.049941 1.133503 1.767219 18 1 0 1.673863 1.114452 2.288764 19 6 0 0.069629 1.174325 -2.267448 20 6 0 0.075710 -1.104641 -2.299265 21 8 0 0.316939 0.046563 -3.075154 22 8 0 0.217791 2.262204 -2.800577 23 8 0 0.228761 -2.176323 -2.862913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100642 0.000000 3 C 1.397940 2.172068 0.000000 4 H 2.172089 2.508343 1.100642 0.000000 5 C 2.394649 3.395247 1.392262 2.171745 0.000000 6 H 3.394342 4.306056 2.164909 2.505650 1.102305 7 C 1.392245 2.171703 2.394673 3.395235 2.715449 8 H 2.165028 2.505731 3.394522 4.306207 3.806949 9 C 2.700504 3.366995 3.042771 3.855221 2.916778 10 H 3.373480 4.045877 3.893941 4.811945 3.622582 11 C 3.044129 3.857925 2.701201 3.368573 2.163233 12 H 3.894444 4.813901 3.376009 4.050836 2.403585 13 C 2.497386 3.477174 2.892408 3.988869 2.521009 14 H 3.390013 4.309566 3.832436 4.930075 3.291343 15 H 2.989451 3.830456 3.478404 4.510815 3.261497 16 C 2.891972 3.988347 2.496967 3.476713 1.490193 17 H 3.833762 4.931537 3.390521 4.309786 2.151083 18 H 3.475084 4.506907 2.987075 3.828090 2.120429 19 C 3.376903 3.877807 2.863258 3.047113 2.812528 20 C 2.865495 3.049345 3.373149 3.870391 3.756446 21 O 3.279240 3.416223 3.274839 3.408430 3.694501 22 O 4.245955 4.678828 3.434659 3.272491 3.349978 23 O 3.437379 3.274125 4.242057 4.669733 4.827273 6 7 8 9 10 6 H 0.000000 7 C 3.806741 0.000000 8 H 4.889396 1.102386 0.000000 9 C 3.666877 2.165052 2.563711 0.000000 10 H 4.408295 2.402978 2.491168 1.092872 0.000000 11 C 2.560985 2.916320 3.667645 1.407788 2.235394 12 H 2.493513 3.619017 4.404881 2.235356 2.701024 13 C 3.512008 1.490237 2.211063 2.731619 2.675308 14 H 4.171524 2.150969 2.495426 2.723653 2.241424 15 H 4.219294 2.120478 2.596600 3.799621 3.675523 16 C 2.211321 2.521211 3.512305 3.100563 3.359992 17 H 2.494820 3.293595 4.174362 3.266190 3.353609 18 H 2.598495 3.259452 4.216986 4.198239 4.431829 19 C 2.940527 3.759479 4.456356 2.329473 3.350856 20 C 4.449718 2.820686 2.953780 1.489181 2.251999 21 O 4.092781 3.701643 4.105315 2.360129 3.346400 22 O 3.087032 4.829420 5.596957 3.537963 4.538047 23 O 5.590671 3.360965 3.105530 2.503562 2.932994 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 C 3.095932 3.350895 0.000000 14 H 3.257194 3.338317 1.122446 0.000000 15 H 4.194499 4.423018 1.126086 1.801095 0.000000 16 C 2.729256 2.671004 1.522864 2.178213 2.169838 17 H 2.723324 2.237464 2.178140 2.288189 2.899434 18 H 3.797554 3.673052 2.169898 2.901626 2.259071 19 C 1.489040 2.252066 4.309087 4.636790 5.339548 20 C 2.329315 3.350730 3.890339 4.041816 4.837918 21 O 2.359940 3.346343 4.665530 4.976502 5.639026 22 O 2.503428 2.933182 5.292025 5.689035 6.277412 23 O 3.537805 4.537808 4.617638 4.723466 5.428507 16 17 18 19 20 16 C 0.000000 17 H 1.122422 0.000000 18 H 1.126090 1.801076 0.000000 19 C 3.884301 4.036645 4.830758 0.000000 20 C 4.312314 4.643421 5.341205 2.279196 0.000000 21 O 4.663415 4.976405 5.635001 1.409041 1.409066 22 O 4.607500 4.712792 5.416537 1.220516 3.406926 23 O 5.297726 5.698310 6.281504 3.406867 1.220502 21 22 23 21 O 0.000000 22 O 2.234790 0.000000 23 O 2.234736 4.438978 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822358 -0.703370 1.429388 2 1 0 -0.313173 -1.260854 2.230234 3 6 0 -0.819888 0.694566 1.431829 4 1 0 -0.308551 1.247481 2.234471 5 6 0 -1.294116 1.356104 0.302286 6 1 0 -1.143156 2.442902 0.196657 7 6 0 -1.298428 -1.359337 0.297394 8 1 0 -1.151892 -2.446479 0.188291 9 6 0 0.275105 -0.705113 -1.038059 10 1 0 -0.145886 -1.352790 -1.811138 11 6 0 0.272651 0.702673 -1.038551 12 1 0 -0.150980 1.348229 -1.812045 13 6 0 -2.403089 -0.759740 -0.503240 14 1 0 -2.362806 -1.139349 -1.558777 15 1 0 -3.374282 -1.128398 -0.068561 16 6 0 -2.402004 0.763117 -0.498729 17 1 0 -2.364332 1.148830 -1.552123 18 1 0 -3.371344 1.130651 -0.058982 19 6 0 1.455717 1.140922 -0.247645 20 6 0 1.460323 -1.138270 -0.247304 21 8 0 2.142603 0.002794 0.219529 22 8 0 1.932841 2.221866 0.058251 23 8 0 1.942422 -2.217102 0.058191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583066 0.8647632 0.6546015 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.1622391139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.514268 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.419493 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.304154 Diff=-0.885D+00 RMSDP= 0.241D-02. It= 4 PL= 0.340D-02 DiagD=F ESCF= -1.441946 Diff=-0.138D+00 RMSDP= 0.296D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.402662 Diff= 0.393D-01 RMSDP= 0.133D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= -1.403084 Diff=-0.422D-03 RMSDP= 0.141D-03. It= 7 PL= 0.159D-03 DiagD=F ESCF= -1.403378 Diff=-0.294D-03 RMSDP= 0.246D-04. It= 8 PL= 0.861D-04 DiagD=F ESCF= -1.403258 Diff= 0.120D-03 RMSDP= 0.182D-04. It= 9 PL= 0.652D-04 DiagD=F ESCF= -1.403263 Diff=-0.545D-05 RMSDP= 0.441D-04. It= 10 PL= 0.643D-05 DiagD=F ESCF= -1.403283 Diff=-0.191D-04 RMSDP= 0.273D-05. It= 11 PL= 0.468D-05 DiagD=F ESCF= -1.403270 Diff= 0.125D-04 RMSDP= 0.200D-05. It= 12 PL= 0.302D-05 DiagD=F ESCF= -1.403270 Diff=-0.634D-07 RMSDP= 0.402D-05. It= 13 PL= 0.887D-06 DiagD=F ESCF= -1.403270 Diff=-0.164D-06 RMSDP= 0.499D-06. It= 14 PL= 0.858D-06 DiagD=F ESCF= -1.403270 Diff= 0.882D-07 RMSDP= 0.374D-06. 3-point extrapolation. It= 15 PL= 0.611D-06 DiagD=F ESCF= -1.403270 Diff=-0.220D-08 RMSDP= 0.974D-06. It= 16 PL= 0.245D-05 DiagD=F ESCF= -1.403270 Diff=-0.960D-09 RMSDP= 0.431D-06. It= 17 PL= 0.681D-06 DiagD=F ESCF= -1.403270 Diff= 0.190D-08 RMSDP= 0.325D-06. It= 18 PL= 0.518D-06 DiagD=F ESCF= -1.403270 Diff=-0.161D-08 RMSDP= 0.985D-06. It= 19 PL= 0.827D-07 DiagD=F ESCF= -1.403270 Diff=-0.886D-08 RMSDP= 0.150D-07. Energy= -0.051570240192 NIter= 20. Dipole moment= -2.294159 -0.004479 -0.765213 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212558 -0.000226681 0.000321924 2 1 -0.000003261 -0.000001026 -0.000036557 3 6 0.000296255 0.000185781 0.000307556 4 1 -0.000008692 0.000000800 -0.000042790 5 6 0.000738893 0.000209472 0.000423362 6 1 0.000007376 0.000084733 0.000033711 7 6 0.000769530 -0.000227890 0.000323084 8 1 -0.000020056 0.000000536 -0.000008822 9 6 -0.000663754 0.000594495 -0.000372658 10 1 0.000132985 0.000080120 -0.000036078 11 6 -0.000661426 -0.000561624 -0.000455705 12 1 0.000144980 -0.000098254 -0.000060462 13 6 -0.000121503 -0.000004620 -0.000056914 14 1 -0.000016501 -0.000003152 0.000034939 15 1 0.000012681 -0.000018355 -0.000007704 16 6 -0.000106479 -0.000023158 0.000035164 17 1 -0.000016906 0.000010110 0.000052592 18 1 0.000013264 0.000014910 -0.000001785 19 6 -0.000266391 -0.000071757 -0.000197214 20 6 -0.000183134 0.000055600 -0.000057947 21 8 -0.000138448 -0.000015086 -0.000012438 22 8 -0.000067722 0.000158451 -0.000101853 23 8 -0.000054247 -0.000143403 -0.000083405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769530 RMS 0.000246181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000386955 RMS 0.000097944 Search for a saddle point. Step number 4 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04942 0.00187 0.00391 0.00718 0.00830 Eigenvalues --- 0.00872 0.01036 0.01293 0.01335 0.01571 Eigenvalues --- 0.01637 0.01820 0.01935 0.02081 0.02400 Eigenvalues --- 0.02652 0.03193 0.03213 0.03567 0.04194 Eigenvalues --- 0.04209 0.04635 0.06109 0.07360 0.07679 Eigenvalues --- 0.08418 0.08446 0.08714 0.09563 0.10571 Eigenvalues --- 0.10812 0.11186 0.11230 0.12620 0.14444 Eigenvalues --- 0.16415 0.16773 0.17376 0.22552 0.28132 Eigenvalues --- 0.30221 0.30707 0.31198 0.31512 0.31652 Eigenvalues --- 0.32229 0.33247 0.33710 0.34945 0.35733 Eigenvalues --- 0.36345 0.36437 0.38259 0.38749 0.39807 Eigenvalues --- 0.39855 0.43957 0.48545 0.54432 0.60794 Eigenvalues --- 0.66645 1.17488 1.186231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00191 0.10321 -0.11319 0.16585 -0.00953 R6 R7 R8 R9 R10 1 0.00189 -0.11404 0.17280 -0.00806 -0.01550 R11 R12 R13 R14 R15 1 0.37090 0.15096 -0.01306 0.12459 0.21509 R16 R17 R18 R19 R20 1 -0.01551 0.36504 0.13886 -0.01399 0.12846 R21 R22 R23 R24 R25 1 0.21100 -0.01451 -0.12630 0.13366 -0.00191 R26 R27 R28 R29 R30 1 -0.00276 -0.02761 -0.01566 0.13358 -0.00229 R31 R32 R33 R34 R35 1 -0.00248 -0.02546 0.00088 0.00186 0.00746 R36 R37 R38 R39 R40 1 0.00106 0.00203 0.00626 -0.00163 0.00597 R41 A1 A2 A3 A4 1 -0.00166 -0.03800 0.01976 0.01588 -0.03814 A5 A6 A7 A8 A9 1 0.01553 0.02007 0.02874 0.03561 0.00308 A10 A11 A12 A13 A14 1 0.02658 0.03526 0.00484 0.05628 0.01090 A15 A16 A17 A18 A19 1 0.02262 0.05735 0.02225 0.01069 0.00964 A20 A21 A22 A23 A24 1 -0.01649 0.01385 -0.00157 0.00038 -0.00735 A25 A26 A27 A28 A29 1 0.01399 0.01111 -0.01762 0.00039 -0.00735 A30 A31 A32 A33 A34 1 -0.00215 -0.01667 0.00988 0.00678 -0.01670 A35 A36 A37 D1 D2 1 0.00960 0.00711 -0.01086 0.00048 -0.01427 D3 D4 D5 D6 D7 1 0.01403 -0.00072 -0.04893 0.14509 -0.06837 D8 D9 D10 D11 D12 1 0.12566 0.07034 -0.12518 0.04966 -0.14586 D13 D14 D15 D16 D17 1 0.12076 0.10150 0.10802 -0.07307 -0.09233 D18 D19 D20 D21 D22 1 -0.08581 -0.10142 -0.10738 -0.11943 0.09005 D23 D24 D25 D26 D27 1 0.08409 0.07203 -0.00084 -0.19328 0.19028 D28 D29 D30 D31 D32 1 -0.00216 0.16095 0.15917 -0.03205 -0.03383 D33 D34 D35 D36 D37 1 0.03569 0.03374 -0.15899 -0.16094 -0.00117 D38 D39 D40 D41 D42 1 0.02389 0.01728 -0.02420 0.00086 -0.00575 D43 D44 D45 D46 D47 1 -0.01828 0.00678 0.00017 -0.05587 -0.05437 D48 D49 1 0.05454 0.05600 RFO step: Lambda0=8.960993788D-06 Lambda=-4.96685125D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00930459 RMS(Int)= 0.00003461 Iteration 2 RMS(Cart)= 0.00004217 RMS(Int)= 0.00001005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 0.00002 0.00000 -0.00006 -0.00006 2.07986 R2 2.64172 0.00023 0.00000 -0.00107 -0.00107 2.64066 R3 2.63096 -0.00018 0.00000 0.00119 0.00119 2.63215 R4 5.10321 0.00014 0.00000 0.00716 0.00716 5.11037 R5 5.41500 0.00033 0.00000 0.04361 0.04362 5.45862 R6 2.07991 0.00002 0.00000 -0.00007 -0.00007 2.07985 R7 2.63099 -0.00013 0.00000 0.00139 0.00138 2.63238 R8 5.10453 0.00013 0.00000 0.00348 0.00347 5.10800 R9 5.41077 0.00037 0.00000 0.04464 0.04466 5.45544 R10 2.08305 -0.00003 0.00000 0.00014 0.00014 2.08319 R11 4.08792 0.00028 0.00000 -0.00350 -0.00348 4.08444 R12 4.54212 0.00001 0.00000 -0.01102 -0.01103 4.53109 R13 2.81606 0.00004 0.00000 0.00055 0.00053 2.81659 R14 5.31491 0.00029 0.00000 0.03144 0.03139 5.34630 R15 4.83956 0.00021 0.00000 -0.00112 -0.00112 4.83844 R16 2.08321 -0.00009 0.00000 -0.00003 -0.00003 2.08317 R17 4.09136 0.00029 0.00000 -0.00263 -0.00262 4.08874 R18 4.54097 0.00007 0.00000 -0.00712 -0.00712 4.53385 R19 2.81614 0.00002 0.00000 0.00043 0.00042 2.81656 R20 5.33032 0.00014 0.00000 0.02075 0.02072 5.35105 R21 4.84471 0.00018 0.00000 -0.00244 -0.00243 4.84228 R22 2.06523 -0.00015 0.00000 0.00000 0.00000 2.06523 R23 2.66033 -0.00039 0.00000 0.00123 0.00124 2.66158 R24 5.16201 0.00008 0.00000 -0.00323 -0.00321 5.15880 R25 5.14696 0.00000 0.00000 -0.00113 -0.00112 5.14584 R26 2.81414 -0.00015 0.00000 -0.00015 -0.00013 2.81401 R27 5.05560 -0.00014 0.00000 -0.01517 -0.01519 5.04041 R28 2.06534 -0.00017 0.00000 0.00007 0.00007 2.06541 R29 5.15755 0.00013 0.00000 0.00041 0.00043 5.15798 R30 5.14634 0.00005 0.00000 0.00268 0.00270 5.14903 R31 2.81388 -0.00013 0.00000 0.00039 0.00042 2.81430 R32 5.04747 -0.00007 0.00000 -0.00723 -0.00724 5.04023 R33 2.12111 0.00002 0.00000 -0.00003 -0.00003 2.12109 R34 2.12799 0.00001 0.00000 0.00003 0.00003 2.12803 R35 2.87780 0.00004 0.00000 0.00011 0.00010 2.87790 R36 2.12107 0.00002 0.00000 -0.00001 -0.00002 2.12106 R37 2.12800 0.00001 0.00000 0.00001 0.00001 2.12801 R38 2.66270 0.00001 0.00000 -0.00024 -0.00024 2.66246 R39 2.30644 0.00018 0.00000 0.00001 0.00001 2.30645 R40 2.66275 -0.00001 0.00000 -0.00010 -0.00011 2.66264 R41 2.30642 0.00016 0.00000 0.00004 0.00004 2.30646 A1 2.09951 -0.00002 0.00000 0.00052 0.00052 2.10003 A2 2.10732 0.00000 0.00000 -0.00015 -0.00015 2.10717 A3 2.06369 0.00002 0.00000 -0.00030 -0.00031 2.06339 A4 2.09954 -0.00001 0.00000 0.00056 0.00056 2.10010 A5 2.06364 -0.00001 0.00000 -0.00032 -0.00033 2.06331 A6 2.10736 0.00001 0.00000 -0.00018 -0.00018 2.10718 A7 2.09389 0.00004 0.00000 -0.00019 -0.00020 2.09370 A8 2.09468 0.00000 0.00000 -0.00151 -0.00150 2.09318 A9 2.02933 0.00000 0.00000 -0.00031 -0.00031 2.02902 A10 2.09400 0.00001 0.00000 -0.00011 -0.00012 2.09388 A11 2.09523 0.00001 0.00000 -0.00154 -0.00154 2.09369 A12 2.02879 0.00001 0.00000 0.00025 0.00024 2.02903 A13 2.20398 0.00001 0.00000 -0.00174 -0.00175 2.20223 A14 2.10578 -0.00009 0.00000 -0.00196 -0.00198 2.10380 A15 1.86758 0.00009 0.00000 -0.00003 -0.00003 1.86755 A16 2.20382 -0.00002 0.00000 -0.00197 -0.00199 2.20183 A17 1.86789 0.00006 0.00000 -0.00048 -0.00050 1.86740 A18 2.10601 -0.00004 0.00000 -0.00227 -0.00229 2.10372 A19 1.92043 0.00002 0.00000 0.00063 0.00062 1.92105 A20 1.87570 -0.00002 0.00000 -0.00013 -0.00013 1.87557 A21 1.98256 0.00000 0.00000 -0.00040 -0.00041 1.98215 A22 1.85796 0.00000 0.00000 -0.00021 -0.00021 1.85775 A23 1.91873 -0.00002 0.00000 0.00010 0.00010 1.91883 A24 1.90376 0.00003 0.00000 0.00002 0.00002 1.90378 A25 1.98236 0.00002 0.00000 -0.00029 -0.00029 1.98207 A26 1.92066 0.00000 0.00000 0.00043 0.00042 1.92108 A27 1.87568 -0.00002 0.00000 -0.00015 -0.00015 1.87552 A28 1.91866 -0.00001 0.00000 0.00017 0.00017 1.91882 A29 1.90384 0.00001 0.00000 -0.00002 -0.00002 1.90382 A30 1.85795 0.00001 0.00000 -0.00013 -0.00013 1.85782 A31 1.90254 -0.00005 0.00000 0.00023 0.00024 1.90278 A32 2.35234 0.00002 0.00000 -0.00028 -0.00028 2.35205 A33 2.02829 0.00003 0.00000 0.00004 0.00003 2.02832 A34 1.90260 -0.00006 0.00000 0.00015 0.00016 1.90276 A35 2.35236 0.00001 0.00000 -0.00015 -0.00015 2.35221 A36 2.02819 0.00004 0.00000 -0.00001 -0.00002 2.02818 A37 1.88411 -0.00004 0.00000 0.00013 0.00013 1.88424 D1 0.00025 0.00000 0.00000 -0.00012 -0.00012 0.00013 D2 2.97294 -0.00003 0.00000 0.00022 0.00022 2.97317 D3 -2.97228 0.00002 0.00000 -0.00056 -0.00056 -2.97284 D4 0.00041 -0.00001 0.00000 -0.00021 -0.00021 0.00020 D5 -0.01806 -0.00005 0.00000 -0.00074 -0.00074 -0.01881 D6 2.72947 0.00006 0.00000 -0.00477 -0.00476 2.72471 D7 2.95368 -0.00007 0.00000 -0.00024 -0.00024 2.95344 D8 -0.58197 0.00004 0.00000 -0.00426 -0.00426 -0.58623 D9 -2.95295 0.00006 0.00000 -0.00178 -0.00178 -2.95473 D10 0.58291 -0.00004 0.00000 0.00407 0.00406 0.58697 D11 0.01895 0.00003 0.00000 -0.00136 -0.00135 0.01760 D12 -2.72838 -0.00007 0.00000 0.00449 0.00448 -2.72389 D13 -0.55936 0.00004 0.00000 -0.00329 -0.00328 -0.56265 D14 -2.71876 0.00005 0.00000 -0.00363 -0.00362 -2.72238 D15 1.54815 0.00005 0.00000 -0.00361 -0.00360 1.54455 D16 2.96242 -0.00006 0.00000 0.00231 0.00230 2.96473 D17 0.80303 -0.00005 0.00000 0.00197 0.00197 0.80500 D18 -1.21325 -0.00005 0.00000 0.00199 0.00198 -1.21126 D19 2.71440 -0.00004 0.00000 0.00492 0.00491 2.71931 D20 -1.55261 -0.00005 0.00000 0.00492 0.00492 -1.54770 D21 0.55494 -0.00003 0.00000 0.00460 0.00460 0.55954 D22 -0.80705 0.00006 0.00000 0.00098 0.00098 -0.80607 D23 1.20912 0.00006 0.00000 0.00099 0.00099 1.21011 D24 -2.96651 0.00008 0.00000 0.00067 0.00067 -2.96585 D25 0.00040 0.00000 0.00000 -0.00155 -0.00155 -0.00115 D26 -2.65954 0.00001 0.00000 0.00902 0.00904 -2.65050 D27 2.65943 0.00000 0.00000 -0.00991 -0.00992 2.64951 D28 -0.00051 0.00001 0.00000 0.00067 0.00067 0.00016 D29 2.69827 -0.00002 0.00000 -0.00869 -0.00870 2.68957 D30 -0.43507 0.00007 0.00000 -0.00732 -0.00732 -0.44240 D31 0.00655 -0.00005 0.00000 -0.00093 -0.00093 0.00562 D32 -3.12679 0.00005 0.00000 0.00044 0.00044 -3.12634 D33 -0.00569 0.00004 0.00000 -0.00020 -0.00020 -0.00589 D34 3.12834 -0.00007 0.00000 -0.00179 -0.00180 3.12654 D35 -2.69812 0.00004 0.00000 0.00960 0.00961 -2.68851 D36 0.43590 -0.00007 0.00000 0.00801 0.00801 0.44392 D37 0.00289 -0.00001 0.00000 -0.00085 -0.00085 0.00204 D38 2.16338 0.00000 0.00000 -0.00037 -0.00038 2.16300 D39 -2.08871 0.00000 0.00000 -0.00045 -0.00045 -2.08916 D40 -2.15749 -0.00001 0.00000 -0.00145 -0.00145 -2.15894 D41 0.00299 -0.00001 0.00000 -0.00097 -0.00098 0.00202 D42 2.03410 0.00000 0.00000 -0.00105 -0.00105 2.03305 D43 2.09458 -0.00001 0.00000 -0.00126 -0.00126 2.09332 D44 -2.02811 -0.00001 0.00000 -0.00079 -0.00079 -2.02891 D45 0.00299 0.00000 0.00000 -0.00086 -0.00086 0.00213 D46 0.00979 -0.00007 0.00000 -0.00038 -0.00038 0.00941 D47 -3.12582 0.00002 0.00000 0.00088 0.00088 -3.12493 D48 -0.01011 0.00007 0.00000 0.00080 0.00080 -0.00931 D49 3.12495 -0.00001 0.00000 -0.00029 -0.00029 3.12467 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.037428 0.001800 NO RMS Displacement 0.009313 0.001200 NO Predicted change in Energy=-2.051218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.358435 -0.681004 -0.600825 2 1 0 2.980338 -1.227302 -1.326182 3 6 0 2.355268 0.716282 -0.585425 4 1 0 2.974532 1.281314 -1.298578 5 6 0 1.407487 1.364152 0.203503 6 1 0 1.260142 2.452191 0.105033 7 6 0 1.413600 -1.350424 0.173297 8 1 0 1.270265 -2.436466 0.050068 9 6 0 -0.325776 -0.687552 -0.929709 10 1 0 -0.937815 -1.341125 -0.303110 11 6 0 -0.327861 0.720792 -0.912865 12 1 0 -0.942770 1.357087 -0.271303 13 6 0 0.969167 -0.769899 1.472122 14 1 0 -0.050167 -1.157100 1.738364 15 1 0 1.671030 -1.146246 2.268276 16 6 0 0.967206 0.752918 1.489604 17 1 0 -0.052553 1.131243 1.766688 18 1 0 1.669807 1.112747 2.292700 19 6 0 0.061215 1.172987 -2.277432 20 6 0 0.064746 -1.106003 -2.304424 21 8 0 0.297134 0.043326 -3.085667 22 8 0 0.202683 2.259569 -2.815015 23 8 0 0.209336 -2.178994 -2.867866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100612 0.000000 3 C 1.397375 2.171855 0.000000 4 H 2.171895 2.508775 1.100607 0.000000 5 C 2.394559 3.395502 1.392994 2.172266 0.000000 6 H 3.394319 4.306521 2.165506 2.506035 1.102378 7 C 1.392875 2.172157 2.394509 3.395434 2.714751 8 H 2.165507 2.506091 3.394245 4.306421 3.806188 9 C 2.704292 3.373264 3.045863 3.860639 2.915108 10 H 3.374856 4.051117 3.893201 4.814000 3.616022 11 C 3.046078 3.861357 2.703039 3.371760 2.161393 12 H 3.893630 4.814832 3.374368 4.050468 2.397748 13 C 2.497013 3.476281 2.891973 3.988200 2.521050 14 H 3.391141 4.310491 3.833494 4.931297 3.292000 15 H 2.986757 3.826354 3.475744 4.507173 3.261111 16 C 2.891633 3.987809 2.496758 3.475991 1.490473 17 H 3.834347 4.932241 3.391493 4.310640 2.151629 18 H 3.473361 4.504400 2.985069 3.824656 2.120556 19 C 3.394925 3.897119 2.886892 3.075274 2.829139 20 C 2.888578 3.077717 3.394433 3.895878 3.767534 21 O 3.308785 3.451067 3.307567 3.448879 3.714310 22 O 4.265779 4.700027 3.462142 3.307524 3.371168 23 O 3.464401 3.310734 4.265816 4.699225 4.839706 6 7 8 9 10 6 H 0.000000 7 C 3.806323 0.000000 8 H 4.888976 1.102368 0.000000 9 C 3.666580 2.163666 2.562423 0.000000 10 H 4.403049 2.399208 2.490004 1.092874 0.000000 11 C 2.560393 2.915883 3.667359 1.408446 2.235027 12 H 2.488715 3.616733 4.403617 2.234888 2.698403 13 C 3.512188 1.490462 2.211411 2.729918 2.667270 14 H 4.172729 2.151610 2.496129 2.723059 2.233697 15 H 4.218673 2.120588 2.597253 3.797992 3.668252 16 C 2.211420 2.521107 3.512303 3.098359 3.350812 17 H 2.495830 3.293504 4.174347 3.263926 3.343703 18 H 2.597657 3.259559 4.217338 4.196110 4.422601 19 C 2.958027 3.768636 4.461749 2.329747 3.349143 20 C 4.460404 2.831651 2.960918 1.489111 2.250704 21 O 4.112247 3.716165 4.114509 2.360160 3.344312 22 O 3.111591 4.840287 5.603675 3.538244 4.536011 23 O 5.602696 3.374233 3.115478 2.503437 2.931885 11 12 13 14 15 11 C 0.000000 12 H 1.092970 0.000000 13 C 3.097193 3.349493 0.000000 14 H 3.260768 3.340155 1.122432 0.000000 15 H 4.195361 4.421322 1.126104 1.800957 0.000000 16 C 2.729485 2.667175 1.522919 2.178325 2.169913 17 H 2.724750 2.235374 2.178307 2.288519 2.899877 18 H 3.797361 3.668701 2.169931 2.901345 2.259126 19 C 1.489263 2.250873 4.319530 4.644171 5.351056 20 C 2.329755 3.348952 3.897851 4.044744 4.846788 21 O 2.360222 3.344244 4.678291 4.983264 5.653970 22 O 2.503495 2.932065 5.305160 5.698317 6.292493 23 O 3.538272 4.535786 4.625839 4.725353 5.439032 16 17 18 19 20 16 C 0.000000 17 H 1.122414 0.000000 18 H 1.126094 1.800987 0.000000 19 C 3.897157 4.045934 4.845338 0.000000 20 C 4.320263 4.646824 5.350945 2.279153 0.000000 21 O 4.678207 4.985096 5.652850 1.408912 1.409008 22 O 4.624309 4.725491 5.436580 1.220520 3.406876 23 O 5.306413 5.701345 6.292851 3.406806 1.220525 21 22 23 21 O 0.000000 22 O 2.234704 0.000000 23 O 2.234693 4.438883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842282 -0.698795 1.434632 2 1 0 -0.342845 -1.254458 2.242808 3 6 0 -0.841408 0.698579 1.434085 4 1 0 -0.341196 1.254316 2.241725 5 6 0 -1.302583 1.357094 0.296497 6 1 0 -1.153047 2.444179 0.191034 7 6 0 -1.303997 -1.357656 0.297608 8 1 0 -1.154787 -2.444797 0.192360 9 6 0 0.277185 -0.704548 -1.027066 10 1 0 -0.143565 -1.349827 -1.802281 11 6 0 0.276474 0.703898 -1.026958 12 1 0 -0.144197 1.348576 -1.802851 13 6 0 -2.403338 -0.761476 -0.513252 14 1 0 -2.355313 -1.143851 -1.567451 15 1 0 -3.377367 -1.129838 -0.084665 16 6 0 -2.403498 0.761443 -0.512636 17 1 0 -2.357680 1.144667 -1.566606 18 1 0 -3.376670 1.129286 -0.081690 19 6 0 1.465940 1.139705 -0.243921 20 6 0 1.466791 -1.139447 -0.244025 21 8 0 2.154205 0.000424 0.217991 22 8 0 1.947587 2.219790 0.057910 23 8 0 1.949580 -2.219092 0.057578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584243 0.8586041 0.6510933 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.6325114055 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.488461 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424107 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.306145 Diff=-0.882D+00 RMSDP= 0.240D-02. It= 4 PL= 0.341D-02 DiagD=F ESCF= -1.442606 Diff=-0.136D+00 RMSDP= 0.280D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.403426 Diff= 0.392D-01 RMSDP= 0.116D-03. It= 6 PL= 0.640D-03 DiagD=F ESCF= -1.403774 Diff=-0.348D-03 RMSDP= 0.108D-03. It= 7 PL= 0.614D-04 DiagD=F ESCF= -1.403970 Diff=-0.195D-03 RMSDP= 0.919D-05. It= 8 PL= 0.286D-04 DiagD=F ESCF= -1.403880 Diff= 0.899D-04 RMSDP= 0.619D-05. It= 9 PL= 0.165D-04 DiagD=F ESCF= -1.403881 Diff=-0.663D-06 RMSDP= 0.104D-04. It= 10 PL= 0.610D-05 DiagD=F ESCF= -1.403882 Diff=-0.121D-05 RMSDP= 0.177D-05. It= 11 PL= 0.523D-05 DiagD=F ESCF= -1.403881 Diff= 0.554D-06 RMSDP= 0.133D-05. 3-point extrapolation. It= 12 PL= 0.353D-05 DiagD=F ESCF= -1.403881 Diff=-0.282D-07 RMSDP= 0.335D-05. It= 13 PL= 0.138D-04 DiagD=F ESCF= -1.403881 Diff=-0.132D-07 RMSDP= 0.155D-05. It= 14 PL= 0.415D-05 DiagD=F ESCF= -1.403881 Diff= 0.261D-07 RMSDP= 0.116D-05. It= 15 PL= 0.293D-05 DiagD=F ESCF= -1.403881 Diff=-0.215D-07 RMSDP= 0.319D-05. It= 16 PL= 0.198D-06 DiagD=F ESCF= -1.403881 Diff=-0.950D-07 RMSDP= 0.954D-07. Energy= -0.051592696588 NIter= 17. Dipole moment= -2.305414 -0.000310 -0.758954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095047 0.000003624 0.000086829 2 1 -0.000003962 0.000000692 -0.000017432 3 6 0.000119247 -0.000008210 0.000112937 4 1 -0.000003460 -0.000001320 -0.000017616 5 6 0.000263657 0.000045032 0.000006946 6 1 -0.000022659 -0.000000679 -0.000003200 7 6 0.000136240 -0.000021456 -0.000019877 8 1 -0.000016578 0.000012612 0.000001046 9 6 -0.000105399 0.000121649 0.000025620 10 1 -0.000019537 0.000014747 -0.000028263 11 6 -0.000230088 -0.000115184 -0.000025215 12 1 -0.000017637 -0.000029368 -0.000053620 13 6 -0.000044042 -0.000007953 -0.000057264 14 1 -0.000005247 -0.000003396 0.000006156 15 1 0.000004698 -0.000006214 -0.000007310 16 6 -0.000076190 -0.000010184 -0.000050153 17 1 -0.000012731 -0.000000063 0.000004456 18 1 0.000004426 0.000008350 -0.000001908 19 6 0.000014825 -0.000002706 0.000056635 20 6 0.000007116 -0.000006960 0.000036882 21 8 -0.000046286 -0.000006362 -0.000004082 22 8 -0.000027575 0.000049394 -0.000031742 23 8 -0.000013865 -0.000036045 -0.000019825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263657 RMS 0.000061674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094167 RMS 0.000025971 Search for a saddle point. Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04918 0.00186 0.00382 0.00594 0.00835 Eigenvalues --- 0.00876 0.01036 0.01293 0.01351 0.01568 Eigenvalues --- 0.01636 0.01819 0.01935 0.02088 0.02402 Eigenvalues --- 0.02652 0.03194 0.03214 0.03568 0.04194 Eigenvalues --- 0.04209 0.04629 0.06108 0.07356 0.07677 Eigenvalues --- 0.08418 0.08444 0.08714 0.09562 0.10571 Eigenvalues --- 0.10812 0.11186 0.11230 0.12618 0.14443 Eigenvalues --- 0.16414 0.16772 0.17375 0.22540 0.28131 Eigenvalues --- 0.30221 0.30706 0.31198 0.31510 0.31651 Eigenvalues --- 0.32227 0.33235 0.33709 0.34936 0.35733 Eigenvalues --- 0.36342 0.36428 0.38254 0.38740 0.39805 Eigenvalues --- 0.39854 0.43952 0.48543 0.54432 0.60790 Eigenvalues --- 0.66641 1.17488 1.186201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00186 0.10291 -0.11318 0.16866 0.00544 R6 R7 R8 R9 R10 1 0.00185 -0.11404 0.17443 0.00706 -0.01557 R11 R12 R13 R14 R15 1 0.37123 0.14675 -0.01257 0.13770 0.21591 R16 R17 R18 R19 R20 1 -0.01554 0.36557 0.13600 -0.01354 0.13815 R21 R22 R23 R24 R25 1 0.21119 -0.01444 -0.12646 0.13326 -0.00191 R26 R27 R28 R29 R30 1 -0.00312 -0.03275 -0.01549 0.13422 -0.00094 R31 R32 R33 R34 R35 1 -0.00277 -0.02788 0.00090 0.00187 0.00765 R36 R37 R38 R39 R40 1 0.00112 0.00203 0.00644 -0.00170 0.00625 R41 A1 A2 A3 A4 1 -0.00171 -0.03802 0.01972 0.01595 -0.03818 A5 A6 A7 A8 A9 1 0.01565 0.02001 0.02904 0.03563 0.00337 A10 A11 A12 A13 A14 1 0.02680 0.03521 0.00513 0.05648 0.01136 A15 A16 A17 A18 A19 1 0.02274 0.05760 0.02246 0.01122 0.00997 A20 A21 A22 A23 A24 1 -0.01668 0.01389 -0.00167 0.00033 -0.00740 A25 A26 A27 A28 A29 1 0.01384 0.01149 -0.01772 0.00037 -0.00730 A30 A31 A32 A33 A34 1 -0.00233 -0.01694 0.00994 0.00699 -0.01692 A35 A36 A37 D1 D2 1 0.00968 0.00725 -0.01074 0.00046 -0.01419 D3 D4 D5 D6 D7 1 0.01399 -0.00066 -0.04920 0.14386 -0.06859 D8 D9 D10 D11 D12 1 0.12447 0.06992 -0.12414 0.04936 -0.14471 D13 D14 D15 D16 D17 1 0.11989 0.10046 0.10705 -0.07260 -0.09203 D18 D19 D20 D21 D22 1 -0.08544 -0.10002 -0.10605 -0.11826 0.09059 D23 D24 D25 D26 D27 1 0.08456 0.07235 -0.00136 -0.19107 0.18771 D28 D29 D30 D31 D32 1 -0.00200 0.15890 0.15717 -0.03233 -0.03405 D33 D34 D35 D36 D37 1 0.03572 0.03363 -0.15663 -0.15871 -0.00136 D38 D39 D40 D41 D42 1 0.02409 0.01728 -0.02481 0.00064 -0.00617 D43 D44 D45 D46 D47 1 -0.01872 0.00673 -0.00007 -0.05609 -0.05449 D48 D49 1 0.05484 0.05625 RFO step: Lambda0=3.631597453D-07 Lambda=-3.42400062D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216849 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07986 0.00001 0.00000 0.00000 0.00000 2.07985 R2 2.64066 -0.00001 0.00000 -0.00035 -0.00035 2.64030 R3 2.63215 -0.00004 0.00000 0.00054 0.00055 2.63270 R4 5.11037 0.00007 0.00000 0.00231 0.00231 5.11268 R5 5.45862 0.00006 0.00000 0.00782 0.00782 5.46644 R6 2.07985 0.00001 0.00000 0.00002 0.00002 2.07986 R7 2.63238 -0.00005 0.00000 0.00007 0.00008 2.63245 R8 5.10800 0.00009 0.00000 0.00700 0.00700 5.11501 R9 5.45544 0.00008 0.00000 0.01115 0.01115 5.46659 R10 2.08319 -0.00001 0.00000 -0.00007 -0.00007 2.08313 R11 4.08444 0.00007 0.00000 0.00348 0.00348 4.08792 R12 4.53109 0.00007 0.00000 0.00397 0.00397 4.53506 R13 2.81659 0.00003 0.00000 0.00009 0.00009 2.81668 R14 5.34630 -0.00002 0.00000 0.00407 0.00407 5.35037 R15 4.83844 0.00003 0.00000 0.00214 0.00214 4.84058 R16 2.08317 -0.00002 0.00000 0.00002 0.00002 2.08320 R17 4.08874 0.00004 0.00000 -0.00482 -0.00482 4.08391 R18 4.53385 0.00005 0.00000 -0.00188 -0.00188 4.53197 R19 2.81656 0.00001 0.00000 0.00018 0.00018 2.81675 R20 5.35105 -0.00003 0.00000 -0.00002 -0.00002 5.35102 R21 4.84228 0.00002 0.00000 -0.00474 -0.00474 4.83754 R22 2.06523 -0.00003 0.00000 0.00014 0.00014 2.06538 R23 2.66158 -0.00009 0.00000 0.00020 0.00020 2.66178 R24 5.15880 -0.00003 0.00000 -0.00406 -0.00406 5.15474 R25 5.14584 -0.00003 0.00000 -0.00327 -0.00327 5.14256 R26 2.81401 -0.00002 0.00000 0.00032 0.00032 2.81433 R27 5.04041 -0.00002 0.00000 -0.00186 -0.00186 5.03855 R28 2.06541 -0.00007 0.00000 -0.00016 -0.00016 2.06525 R29 5.15798 -0.00002 0.00000 -0.00220 -0.00220 5.15578 R30 5.14903 -0.00003 0.00000 -0.00471 -0.00471 5.14432 R31 2.81430 -0.00003 0.00000 -0.00042 -0.00043 2.81387 R32 5.04023 -0.00001 0.00000 -0.00315 -0.00315 5.03708 R33 2.12109 0.00001 0.00000 -0.00003 -0.00003 2.12106 R34 2.12803 0.00000 0.00000 0.00000 0.00000 2.12802 R35 2.87790 0.00002 0.00000 0.00009 0.00009 2.87798 R36 2.12106 0.00002 0.00000 0.00002 0.00002 2.12107 R37 2.12801 0.00000 0.00000 0.00005 0.00005 2.12806 R38 2.66246 0.00001 0.00000 0.00019 0.00019 2.66265 R39 2.30645 0.00005 0.00000 0.00005 0.00005 2.30649 R40 2.66264 0.00000 0.00000 -0.00015 -0.00015 2.66249 R41 2.30646 0.00004 0.00000 0.00001 0.00001 2.30647 A1 2.10003 -0.00001 0.00000 0.00018 0.00018 2.10021 A2 2.10717 0.00000 0.00000 -0.00004 -0.00004 2.10713 A3 2.06339 0.00001 0.00000 -0.00019 -0.00019 2.06320 A4 2.10010 -0.00001 0.00000 0.00003 0.00003 2.10013 A5 2.06331 0.00001 0.00000 0.00000 0.00000 2.06332 A6 2.10718 0.00000 0.00000 -0.00005 -0.00005 2.10713 A7 2.09370 0.00001 0.00000 0.00031 0.00031 2.09401 A8 2.09318 0.00000 0.00000 -0.00019 -0.00019 2.09299 A9 2.02902 0.00000 0.00000 0.00022 0.00022 2.02924 A10 2.09388 0.00001 0.00000 -0.00013 -0.00014 2.09375 A11 2.09369 0.00000 0.00000 -0.00084 -0.00084 2.09285 A12 2.02903 -0.00001 0.00000 -0.00008 -0.00009 2.02895 A13 2.20223 0.00000 0.00000 -0.00084 -0.00084 2.20139 A14 2.10380 -0.00003 0.00000 -0.00078 -0.00079 2.10301 A15 1.86755 0.00002 0.00000 -0.00025 -0.00025 1.86730 A16 2.20183 0.00000 0.00000 -0.00010 -0.00010 2.20173 A17 1.86740 0.00002 0.00000 0.00023 0.00023 1.86763 A18 2.10372 -0.00002 0.00000 -0.00036 -0.00036 2.10336 A19 1.92105 0.00002 0.00000 0.00019 0.00019 1.92124 A20 1.87557 -0.00001 0.00000 -0.00008 -0.00008 1.87549 A21 1.98215 -0.00001 0.00000 -0.00014 -0.00014 1.98201 A22 1.85775 -0.00001 0.00000 0.00001 0.00001 1.85776 A23 1.91883 0.00000 0.00000 0.00006 0.00006 1.91889 A24 1.90378 0.00001 0.00000 -0.00004 -0.00004 1.90374 A25 1.98207 -0.00001 0.00000 -0.00013 -0.00013 1.98195 A26 1.92108 0.00003 0.00000 0.00032 0.00032 1.92140 A27 1.87552 -0.00002 0.00000 -0.00008 -0.00008 1.87545 A28 1.91882 -0.00001 0.00000 0.00008 0.00008 1.91891 A29 1.90382 0.00001 0.00000 -0.00005 -0.00005 1.90377 A30 1.85782 -0.00001 0.00000 -0.00016 -0.00016 1.85766 A31 1.90278 -0.00002 0.00000 -0.00005 -0.00005 1.90273 A32 2.35205 0.00001 0.00000 0.00017 0.00017 2.35222 A33 2.02832 0.00001 0.00000 -0.00012 -0.00012 2.02820 A34 1.90276 -0.00002 0.00000 0.00001 0.00001 1.90277 A35 2.35221 0.00001 0.00000 -0.00015 -0.00015 2.35205 A36 2.02818 0.00002 0.00000 0.00014 0.00014 2.02832 A37 1.88424 0.00000 0.00000 0.00006 0.00006 1.88430 D1 0.00013 0.00000 0.00000 0.00025 0.00025 0.00038 D2 2.97317 -0.00002 0.00000 0.00012 0.00012 2.97328 D3 -2.97284 0.00001 0.00000 0.00060 0.00060 -2.97224 D4 0.00020 0.00000 0.00000 0.00046 0.00046 0.00067 D5 -0.01881 0.00000 0.00000 0.00121 0.00121 -0.01760 D6 2.72471 0.00001 0.00000 -0.00184 -0.00184 2.72288 D7 2.95344 -0.00001 0.00000 0.00088 0.00088 2.95432 D8 -0.58623 0.00000 0.00000 -0.00216 -0.00216 -0.58839 D9 -2.95473 0.00002 0.00000 0.00169 0.00169 -2.95304 D10 0.58697 0.00000 0.00000 0.00066 0.00066 0.58763 D11 0.01760 0.00001 0.00000 0.00156 0.00156 0.01915 D12 -2.72389 -0.00002 0.00000 0.00053 0.00053 -2.72336 D13 -0.56265 0.00001 0.00000 0.00007 0.00007 -0.56258 D14 -2.72238 0.00000 0.00000 -0.00019 -0.00019 -2.72256 D15 1.54455 0.00001 0.00000 -0.00012 -0.00012 1.54443 D16 2.96473 -0.00002 0.00000 -0.00094 -0.00094 2.96378 D17 0.80500 -0.00002 0.00000 -0.00120 -0.00120 0.80379 D18 -1.21126 -0.00002 0.00000 -0.00113 -0.00113 -1.21240 D19 2.71931 0.00000 0.00000 0.00285 0.00285 2.72217 D20 -1.54770 0.00000 0.00000 0.00292 0.00292 -1.54477 D21 0.55954 0.00000 0.00000 0.00273 0.00273 0.56227 D22 -0.80607 0.00002 0.00000 -0.00008 -0.00008 -0.80615 D23 1.21011 0.00001 0.00000 -0.00001 -0.00001 1.21009 D24 -2.96585 0.00002 0.00000 -0.00020 -0.00020 -2.96605 D25 -0.00115 0.00001 0.00000 0.00276 0.00276 0.00161 D26 -2.65050 0.00001 0.00000 0.00331 0.00330 -2.64720 D27 2.64951 -0.00001 0.00000 -0.00132 -0.00132 2.64819 D28 0.00016 -0.00001 0.00000 -0.00077 -0.00077 -0.00061 D29 2.68957 -0.00001 0.00000 -0.00333 -0.00333 2.68624 D30 -0.44240 0.00001 0.00000 -0.00298 -0.00298 -0.44537 D31 0.00562 -0.00001 0.00000 0.00050 0.00050 0.00612 D32 -3.12634 0.00002 0.00000 0.00085 0.00085 -3.12550 D33 -0.00589 0.00002 0.00000 0.00080 0.00080 -0.00509 D34 3.12654 -0.00002 0.00000 -0.00016 -0.00016 3.12638 D35 -2.68851 0.00001 0.00000 0.00124 0.00124 -2.68728 D36 0.44392 -0.00003 0.00000 0.00028 0.00028 0.44420 D37 0.00204 -0.00001 0.00000 -0.00168 -0.00168 0.00036 D38 2.16300 0.00001 0.00000 -0.00130 -0.00130 2.16170 D39 -2.08916 0.00001 0.00000 -0.00147 -0.00147 -2.09063 D40 -2.15894 -0.00002 0.00000 -0.00188 -0.00188 -2.16082 D41 0.00202 0.00000 0.00000 -0.00149 -0.00149 0.00053 D42 2.03305 -0.00001 0.00000 -0.00167 -0.00167 2.03138 D43 2.09332 -0.00002 0.00000 -0.00190 -0.00190 2.09142 D44 -2.02891 0.00001 0.00000 -0.00151 -0.00151 -2.03042 D45 0.00213 0.00000 0.00000 -0.00169 -0.00169 0.00044 D46 0.00941 -0.00002 0.00000 -0.00048 -0.00048 0.00893 D47 -3.12493 0.00001 0.00000 0.00027 0.00027 -3.12466 D48 -0.00931 0.00002 0.00000 0.00000 0.00000 -0.00931 D49 3.12467 0.00000 0.00000 -0.00028 -0.00028 3.12439 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010003 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-1.530423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.360818 -0.681081 -0.599406 2 1 0 2.983899 -1.227840 -1.323402 3 6 0 2.358684 0.716017 -0.583649 4 1 0 2.979826 1.280798 -1.295381 5 6 0 1.409654 1.364425 0.203403 6 1 0 1.262001 2.452302 0.104005 7 6 0 1.413132 -1.349882 0.172281 8 1 0 1.269814 -2.435933 0.049002 9 6 0 -0.324512 -0.688236 -0.929185 10 1 0 -0.937459 -1.341683 -0.303212 11 6 0 -0.328015 0.720212 -0.912428 12 1 0 -0.942957 1.355782 -0.270329 13 6 0 0.968583 -0.769495 1.471239 14 1 0 -0.050764 -1.156585 1.737523 15 1 0 1.670461 -1.145958 2.267322 16 6 0 0.966889 0.753367 1.488793 17 1 0 -0.053169 1.131964 1.764439 18 1 0 1.668302 1.112980 2.293057 19 6 0 0.058466 1.172979 -2.277297 20 6 0 0.063402 -1.106065 -2.305010 21 8 0 0.293383 0.043577 -3.086358 22 8 0 0.197867 2.259728 -2.815139 23 8 0 0.207144 -2.178881 -2.869013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100611 0.000000 3 C 1.397188 2.171798 0.000000 4 H 2.171756 2.508798 1.100617 0.000000 5 C 2.394434 3.395470 1.393034 2.172277 0.000000 6 H 3.394154 4.306492 2.165703 2.506317 1.102342 7 C 1.393164 2.172389 2.394460 3.395444 2.714488 8 H 2.165693 2.506206 3.394212 4.306460 3.806063 9 C 2.705513 3.375228 3.048092 3.863915 2.916077 10 H 3.376796 4.053492 3.895810 4.817356 3.617820 11 C 3.048184 3.864269 2.706744 3.376791 2.163234 12 H 3.895129 4.817080 3.377618 4.055191 2.399849 13 C 2.496739 3.475860 2.891659 3.987855 2.521025 14 H 3.391617 4.310861 3.834047 4.931918 3.292695 15 H 2.985101 3.824281 3.473993 4.505156 3.260337 16 C 2.891583 3.987725 2.496698 3.475877 1.490523 17 H 3.834348 4.932263 3.391690 4.310882 2.151911 18 H 3.473410 4.504332 2.984902 3.824283 2.120560 19 C 3.399071 3.902820 2.892795 3.083849 2.831295 20 C 2.892718 3.083454 3.398733 3.901538 3.769331 21 O 3.314264 3.458814 3.313790 3.457643 3.716616 22 O 4.270385 4.706419 3.468678 3.317720 3.373662 23 O 3.468837 3.317192 4.269947 4.704621 4.841569 6 7 8 9 10 6 H 0.000000 7 C 3.805800 0.000000 8 H 4.888551 1.102381 0.000000 9 C 3.667081 2.161113 2.559916 0.000000 10 H 4.404290 2.398215 2.488673 1.092950 0.000000 11 C 2.561527 2.914357 3.665877 1.408552 2.234721 12 H 2.490847 3.614924 4.401754 2.234855 2.697671 13 C 3.512179 1.490558 2.211451 2.727771 2.666284 14 H 4.173225 2.151822 2.496350 2.721328 2.232732 15 H 4.218324 2.120612 2.597209 3.795666 3.667042 16 C 2.211586 2.521109 3.512320 3.097184 3.350680 17 H 2.495998 3.293108 4.174074 3.262264 3.343064 18 H 2.598233 3.260137 4.217744 4.195060 4.422214 19 C 2.959013 3.768339 4.461309 2.329849 3.348492 20 C 4.461162 2.831640 2.960633 1.489279 2.250429 21 O 4.113222 3.716759 4.114835 2.360241 3.343623 22 O 3.113015 4.840541 5.603714 3.538388 4.535294 23 O 5.603518 3.375073 3.116112 2.503520 2.931612 11 12 13 14 15 11 C 0.000000 12 H 1.092883 0.000000 13 C 3.095523 3.347215 0.000000 14 H 3.259061 3.337585 1.122414 0.000000 15 H 4.193721 4.419087 1.126101 1.800948 0.000000 16 C 2.728321 2.665506 1.522964 2.178394 2.169920 17 H 2.722259 2.232061 2.178414 2.288709 2.900468 18 H 3.796667 3.667230 2.169955 2.900816 2.259086 19 C 1.489037 2.250374 4.318917 4.643014 5.350659 20 C 2.329760 3.348638 3.897780 4.044460 4.846694 21 O 2.360072 3.343716 4.678533 4.982836 5.654487 22 O 2.503391 2.931664 5.305019 5.697345 6.292744 23 O 3.538271 4.535387 4.626440 4.725651 5.439684 16 17 18 19 20 16 C 0.000000 17 H 1.122424 0.000000 18 H 1.126119 1.800905 0.000000 19 C 3.896760 4.043485 4.845958 0.000000 20 C 4.320499 4.645726 5.351830 2.279218 0.000000 21 O 4.678612 4.983464 5.654390 1.409012 1.408926 22 O 4.624321 4.723071 5.437911 1.220545 3.406887 23 O 5.307142 5.700731 6.294307 3.406934 1.220531 21 22 23 21 O 0.000000 22 O 2.234728 0.000000 23 O 2.234725 4.438946 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846400 -0.699747 1.435574 2 1 0 -0.349553 -1.255957 2.244969 3 6 0 -0.846722 0.697441 1.436411 4 1 0 -0.349798 1.252840 2.246322 5 6 0 -1.304365 1.356709 0.297784 6 1 0 -1.154125 2.443718 0.192912 7 6 0 -1.303054 -1.357778 0.295676 8 1 0 -1.153228 -2.444832 0.190278 9 6 0 0.277754 -0.704788 -1.025331 10 1 0 -0.140770 -1.349828 -1.802054 11 6 0 0.277006 0.703764 -1.026039 12 1 0 -0.143321 1.347842 -1.802495 13 6 0 -2.401565 -0.761866 -0.516683 14 1 0 -2.351928 -1.143729 -1.570975 15 1 0 -3.375997 -1.130878 -0.089580 16 6 0 -2.402467 0.761097 -0.515283 17 1 0 -2.353836 1.144978 -1.568898 18 1 0 -3.377152 1.128206 -0.087074 19 6 0 1.466264 1.140324 -0.243534 20 6 0 1.468264 -1.138893 -0.242906 21 8 0 2.155407 0.001394 0.218239 22 8 0 1.947933 2.220654 0.057480 23 8 0 1.951837 -2.218289 0.058354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579441 0.8578771 0.6508145 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5570708440 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484727 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424682 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.306303 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.442598 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403452 Diff= 0.391D-01 RMSDP= 0.117D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.403804 Diff=-0.352D-03 RMSDP= 0.113D-03. It= 7 PL= 0.441D-04 DiagD=F ESCF= -1.404011 Diff=-0.206D-03 RMSDP= 0.127D-04. It= 8 PL= 0.278D-04 DiagD=F ESCF= -1.403917 Diff= 0.937D-04 RMSDP= 0.911D-05. It= 9 PL= 0.183D-04 DiagD=F ESCF= -1.403918 Diff=-0.135D-05 RMSDP= 0.147D-04. It= 10 PL= 0.690D-05 DiagD=F ESCF= -1.403921 Diff=-0.239D-05 RMSDP= 0.307D-05. It= 11 PL= 0.546D-05 DiagD=F ESCF= -1.403920 Diff= 0.927D-06 RMSDP= 0.232D-05. 3-point extrapolation. It= 12 PL= 0.404D-05 DiagD=F ESCF= -1.403920 Diff=-0.849D-07 RMSDP= 0.659D-05. It= 13 PL= 0.171D-04 DiagD=F ESCF= -1.403920 Diff=-0.305D-07 RMSDP= 0.263D-05. It= 14 PL= 0.440D-05 DiagD=F ESCF= -1.403920 Diff= 0.622D-07 RMSDP= 0.198D-05. It= 15 PL= 0.336D-05 DiagD=F ESCF= -1.403920 Diff=-0.619D-07 RMSDP= 0.620D-05. It= 16 PL= 0.339D-06 DiagD=F ESCF= -1.403920 Diff=-0.345D-06 RMSDP= 0.488D-07. It= 17 PL= 0.206D-06 DiagD=F ESCF= -1.403920 Diff= 0.263D-06 RMSDP= 0.330D-07. Energy= -0.051594114748 NIter= 18. Dipole moment= -2.305693 -0.002262 -0.758217 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009637 0.000027921 -0.000006358 2 1 0.000000591 0.000001231 -0.000002056 3 6 0.000053468 -0.000030382 -0.000015280 4 1 0.000003684 0.000000648 -0.000002432 5 6 -0.000132380 -0.000036289 -0.000025531 6 1 0.000001452 -0.000002009 0.000006220 7 6 0.000018153 -0.000014048 -0.000016175 8 1 -0.000009604 0.000010669 -0.000005323 9 6 -0.000032553 -0.000032487 0.000013701 10 1 -0.000016382 -0.000002703 -0.000010145 11 6 0.000093477 0.000066824 0.000098403 12 1 -0.000006429 0.000003196 -0.000000786 13 6 -0.000008984 0.000008670 -0.000008849 14 1 -0.000004037 0.000000783 -0.000000072 15 1 -0.000000496 -0.000001794 0.000001095 16 6 0.000006987 0.000004208 -0.000013901 17 1 0.000003207 -0.000000682 -0.000011266 18 1 -0.000001150 -0.000000858 -0.000001895 19 6 -0.000014286 0.000008775 -0.000033830 20 6 0.000036551 -0.000000634 0.000037962 21 8 0.000000762 -0.000004347 -0.000004757 22 8 0.000001599 -0.000005462 0.000001694 23 8 -0.000003265 -0.000001229 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132380 RMS 0.000028511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041873 RMS 0.000010136 Search for a saddle point. Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04930 0.00176 0.00463 0.00625 0.00845 Eigenvalues --- 0.00901 0.01037 0.01293 0.01333 0.01516 Eigenvalues --- 0.01647 0.01822 0.01937 0.02060 0.02388 Eigenvalues --- 0.02656 0.03189 0.03211 0.03571 0.04193 Eigenvalues --- 0.04209 0.04622 0.06109 0.07355 0.07677 Eigenvalues --- 0.08418 0.08445 0.08714 0.09559 0.10569 Eigenvalues --- 0.10813 0.11186 0.11230 0.12618 0.14444 Eigenvalues --- 0.16416 0.16773 0.17375 0.22539 0.28134 Eigenvalues --- 0.30222 0.30707 0.31197 0.31510 0.31652 Eigenvalues --- 0.32227 0.33234 0.33710 0.34937 0.35733 Eigenvalues --- 0.36342 0.36431 0.38258 0.38739 0.39805 Eigenvalues --- 0.39854 0.43953 0.48543 0.54435 0.60791 Eigenvalues --- 0.66641 1.17488 1.186181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00185 0.10312 -0.11365 0.16314 -0.01217 R6 R7 R8 R9 R10 1 0.00182 -0.11399 0.16262 -0.01668 -0.01554 R11 R12 R13 R14 R15 1 0.36440 0.14263 -0.01241 0.12522 0.21152 R16 R17 R18 R19 R20 1 -0.01542 0.37067 0.13883 -0.01378 0.13475 R21 R22 R23 R24 R25 1 0.21684 -0.01456 -0.12655 0.13837 0.00242 R26 R27 R28 R29 R30 1 -0.00370 -0.02786 -0.01532 0.13582 0.00467 R31 R32 R33 R34 R35 1 -0.00261 -0.02188 0.00093 0.00186 0.00758 R36 R37 R38 R39 R40 1 0.00114 0.00196 0.00627 -0.00170 0.00656 R41 A1 A2 A3 A4 1 -0.00171 -0.03810 0.01968 0.01615 -0.03823 A5 A6 A7 A8 A9 1 0.01587 0.01988 0.02842 0.03580 0.00311 A10 A11 A12 A13 A14 1 0.02710 0.03654 0.00544 0.05766 0.01324 A15 A16 A17 A18 A19 1 0.02309 0.05762 0.02222 0.01184 0.00944 A20 A21 A22 A23 A24 1 -0.01648 0.01419 -0.00158 0.00025 -0.00741 A25 A26 A27 A28 A29 1 0.01395 0.01099 -0.01754 0.00013 -0.00714 A30 A31 A32 A33 A34 1 -0.00202 -0.01692 0.00975 0.00716 -0.01705 A35 A36 A37 D1 D2 1 0.01002 0.00705 -0.01076 0.00017 -0.01423 D3 D4 D5 D6 D7 1 0.01314 -0.00125 -0.05075 0.14616 -0.06961 D8 D9 D10 D11 D12 1 0.12730 0.06757 -0.12498 0.04727 -0.14528 D13 D14 D15 D16 D17 1 0.11959 0.10077 0.10716 -0.07132 -0.09015 D18 D19 D20 D21 D22 1 -0.08376 -0.10407 -0.11015 -0.12203 0.09028 D23 D24 D25 D26 D27 1 0.08420 0.07232 -0.00553 -0.19609 0.18916 D28 D29 D30 D31 D32 1 -0.00139 0.16389 0.16135 -0.03251 -0.03505 D33 D34 D35 D36 D37 1 0.03484 0.03395 -0.15808 -0.15898 0.00119 D38 D39 D40 D41 D42 1 0.02588 0.01941 -0.02174 0.00296 -0.00352 D43 D44 D45 D46 D47 1 -0.01571 0.00898 0.00251 -0.05532 -0.05466 D48 D49 1 0.05447 0.05654 RFO step: Lambda0=5.299080354D-08 Lambda=-5.75483366D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123538 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07985 0.00000 0.00000 0.00001 0.00001 2.07987 R2 2.64030 -0.00002 0.00000 0.00006 0.00006 2.64036 R3 2.63270 0.00001 0.00000 -0.00023 -0.00023 2.63247 R4 5.11268 0.00002 0.00000 0.00289 0.00289 5.11557 R5 5.46644 -0.00001 0.00000 0.00122 0.00122 5.46766 R6 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R7 2.63245 0.00004 0.00000 0.00013 0.00013 2.63258 R8 5.11501 0.00000 0.00000 -0.00059 -0.00059 5.11441 R9 5.46659 0.00000 0.00000 0.00061 0.00061 5.46720 R10 2.08313 0.00001 0.00000 0.00003 0.00003 2.08315 R11 4.08792 -0.00004 0.00000 -0.00249 -0.00249 4.08543 R12 4.53506 -0.00002 0.00000 -0.00183 -0.00183 4.53323 R13 2.81668 -0.00001 0.00000 0.00002 0.00002 2.81670 R14 5.35037 0.00001 0.00000 0.00031 0.00030 5.35068 R15 4.84058 -0.00003 0.00000 -0.00216 -0.00216 4.83843 R16 2.08320 -0.00001 0.00000 -0.00008 -0.00008 2.08312 R17 4.08391 0.00000 0.00000 0.00326 0.00326 4.08717 R18 4.53197 0.00002 0.00000 0.00262 0.00262 4.53459 R19 2.81675 0.00001 0.00000 -0.00006 -0.00006 2.81669 R20 5.35102 -0.00003 0.00000 -0.00042 -0.00042 5.35061 R21 4.83754 0.00000 0.00000 0.00209 0.00209 4.83963 R22 2.06538 0.00000 0.00000 -0.00011 -0.00011 2.06526 R23 2.66178 0.00003 0.00000 -0.00008 -0.00008 2.66169 R24 5.15474 -0.00001 0.00000 0.00009 0.00009 5.15483 R25 5.14256 -0.00001 0.00000 -0.00013 -0.00013 5.14244 R26 2.81433 0.00000 0.00000 -0.00032 -0.00032 2.81401 R27 5.03855 0.00000 0.00000 -0.00174 -0.00174 5.03681 R28 2.06525 0.00001 0.00000 0.00009 0.00009 2.06534 R29 5.15578 -0.00002 0.00000 -0.00135 -0.00135 5.15443 R30 5.14432 -0.00001 0.00000 -0.00244 -0.00244 5.14188 R31 2.81387 0.00002 0.00000 0.00035 0.00035 2.81422 R32 5.03708 0.00001 0.00000 0.00037 0.00037 5.03745 R33 2.12106 0.00000 0.00000 0.00001 0.00001 2.12106 R34 2.12802 0.00000 0.00000 0.00003 0.00003 2.12805 R35 2.87798 0.00000 0.00000 0.00000 0.00000 2.87798 R36 2.12107 0.00000 0.00000 -0.00001 -0.00001 2.12106 R37 2.12806 0.00000 0.00000 -0.00003 -0.00003 2.12803 R38 2.66265 0.00001 0.00000 -0.00012 -0.00012 2.66253 R39 2.30649 -0.00001 0.00000 -0.00002 -0.00002 2.30647 R40 2.66249 0.00000 0.00000 0.00013 0.00013 2.66261 R41 2.30647 0.00000 0.00000 0.00002 0.00002 2.30649 A1 2.10021 0.00000 0.00000 -0.00009 -0.00009 2.10012 A2 2.10713 0.00000 0.00000 0.00004 0.00004 2.10717 A3 2.06320 0.00000 0.00000 0.00007 0.00007 2.06326 A4 2.10013 0.00000 0.00000 0.00002 0.00002 2.10015 A5 2.06332 -0.00001 0.00000 -0.00009 -0.00009 2.06323 A6 2.10713 0.00001 0.00000 0.00003 0.00003 2.10716 A7 2.09401 0.00000 0.00000 -0.00015 -0.00015 2.09386 A8 2.09299 0.00000 0.00000 -0.00007 -0.00007 2.09292 A9 2.02924 -0.00001 0.00000 -0.00020 -0.00020 2.02904 A10 2.09375 0.00000 0.00000 0.00023 0.00023 2.09397 A11 2.09285 0.00000 0.00000 0.00013 0.00013 2.09298 A12 2.02895 0.00000 0.00000 0.00023 0.00023 2.02918 A13 2.20139 0.00001 0.00000 0.00035 0.00035 2.20173 A14 2.10301 -0.00001 0.00000 0.00022 0.00022 2.10323 A15 1.86730 0.00000 0.00000 0.00025 0.00025 1.86755 A16 2.20173 0.00000 0.00000 -0.00017 -0.00017 2.20156 A17 1.86763 -0.00001 0.00000 -0.00023 -0.00023 1.86740 A18 2.10336 0.00001 0.00000 -0.00026 -0.00026 2.10311 A19 1.92124 0.00001 0.00000 0.00013 0.00013 1.92137 A20 1.87549 0.00000 0.00000 -0.00006 -0.00006 1.87544 A21 1.98201 0.00000 0.00000 -0.00004 -0.00004 1.98197 A22 1.85776 0.00000 0.00000 -0.00006 -0.00006 1.85770 A23 1.91889 0.00000 0.00000 0.00002 0.00002 1.91890 A24 1.90374 0.00000 0.00000 0.00000 0.00000 1.90375 A25 1.98195 0.00000 0.00000 0.00003 0.00003 1.98198 A26 1.92140 0.00000 0.00000 -0.00012 -0.00012 1.92128 A27 1.87545 0.00000 0.00000 0.00006 0.00006 1.87551 A28 1.91891 0.00000 0.00000 0.00000 0.00000 1.91890 A29 1.90377 0.00000 0.00000 -0.00002 -0.00002 1.90376 A30 1.85766 0.00000 0.00000 0.00006 0.00006 1.85772 A31 1.90273 0.00000 0.00000 0.00002 0.00002 1.90275 A32 2.35222 0.00000 0.00000 -0.00012 -0.00012 2.35210 A33 2.02820 0.00000 0.00000 0.00010 0.00010 2.02830 A34 1.90277 0.00000 0.00000 -0.00004 -0.00004 1.90273 A35 2.35205 0.00000 0.00000 0.00012 0.00012 2.35217 A36 2.02832 0.00000 0.00000 -0.00008 -0.00008 2.02824 A37 1.88430 0.00000 0.00000 -0.00001 -0.00001 1.88429 D1 0.00038 0.00000 0.00000 -0.00048 -0.00048 -0.00010 D2 2.97328 0.00000 0.00000 -0.00076 -0.00076 2.97253 D3 -2.97224 0.00000 0.00000 -0.00059 -0.00059 -2.97283 D4 0.00067 0.00000 0.00000 -0.00087 -0.00087 -0.00020 D5 -0.01760 0.00000 0.00000 -0.00128 -0.00128 -0.01888 D6 2.72288 0.00000 0.00000 0.00043 0.00043 2.72331 D7 2.95432 0.00000 0.00000 -0.00118 -0.00118 2.95314 D8 -0.58839 0.00000 0.00000 0.00053 0.00053 -0.58786 D9 -2.95304 -0.00001 0.00000 -0.00075 -0.00075 -2.95379 D10 0.58763 0.00001 0.00000 0.00049 0.00049 0.58812 D11 0.01915 -0.00001 0.00000 -0.00103 -0.00103 0.01813 D12 -2.72336 0.00001 0.00000 0.00022 0.00022 -2.72315 D13 -0.56258 -0.00001 0.00000 0.00018 0.00018 -0.56240 D14 -2.72256 -0.00001 0.00000 0.00025 0.00025 -2.72231 D15 1.54443 -0.00001 0.00000 0.00022 0.00022 1.54465 D16 2.96378 0.00001 0.00000 0.00137 0.00137 2.96515 D17 0.80379 0.00001 0.00000 0.00144 0.00144 0.80523 D18 -1.21240 0.00001 0.00000 0.00141 0.00141 -1.21099 D19 2.72217 0.00000 0.00000 0.00024 0.00024 2.72240 D20 -1.54477 0.00000 0.00000 0.00021 0.00021 -1.54456 D21 0.56227 0.00000 0.00000 0.00015 0.00015 0.56242 D22 -0.80615 0.00000 0.00000 0.00189 0.00189 -0.80427 D23 1.21009 0.00000 0.00000 0.00186 0.00186 1.21195 D24 -2.96605 0.00000 0.00000 0.00180 0.00180 -2.96425 D25 0.00161 -0.00001 0.00000 -0.00236 -0.00236 -0.00075 D26 -2.64720 0.00001 0.00000 -0.00093 -0.00093 -2.64812 D27 2.64819 0.00000 0.00000 -0.00062 -0.00062 2.64758 D28 -0.00061 0.00001 0.00000 0.00081 0.00081 0.00020 D29 2.68624 0.00000 0.00000 0.00095 0.00095 2.68720 D30 -0.44537 0.00000 0.00000 0.00114 0.00114 -0.44424 D31 0.00612 -0.00001 0.00000 -0.00071 -0.00071 0.00541 D32 -3.12550 0.00000 0.00000 -0.00052 -0.00052 -3.12602 D33 -0.00509 -0.00001 0.00000 -0.00066 -0.00066 -0.00575 D34 3.12638 0.00000 0.00000 -0.00055 -0.00055 3.12583 D35 -2.68728 0.00001 0.00000 0.00064 0.00064 -2.68664 D36 0.44420 0.00001 0.00000 0.00075 0.00075 0.44495 D37 0.00036 0.00000 0.00000 -0.00042 -0.00042 -0.00006 D38 2.16170 0.00000 0.00000 -0.00055 -0.00055 2.16115 D39 -2.09063 0.00000 0.00000 -0.00050 -0.00050 -2.09112 D40 -2.16082 0.00000 0.00000 -0.00057 -0.00057 -2.16139 D41 0.00053 0.00000 0.00000 -0.00071 -0.00071 -0.00018 D42 2.03138 0.00000 0.00000 -0.00065 -0.00065 2.03073 D43 2.09142 0.00000 0.00000 -0.00051 -0.00051 2.09091 D44 -2.03042 0.00000 0.00000 -0.00065 -0.00065 -2.03107 D45 0.00044 0.00000 0.00000 -0.00059 -0.00059 -0.00016 D46 0.00893 0.00000 0.00000 0.00021 0.00021 0.00914 D47 -3.12466 0.00000 0.00000 0.00013 0.00013 -3.12453 D48 -0.00931 0.00000 0.00000 0.00029 0.00029 -0.00902 D49 3.12439 0.00000 0.00000 0.00015 0.00015 3.12454 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003872 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-2.612499D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361476 -0.680743 -0.599527 2 1 0 2.984712 -1.226966 -1.323804 3 6 0 2.358892 0.716380 -0.583286 4 1 0 2.980131 1.281623 -1.294564 5 6 0 1.409035 1.364136 0.203424 6 1 0 1.261641 2.452129 0.104755 7 6 0 1.414271 -1.350143 0.172013 8 1 0 1.270388 -2.435962 0.047729 9 6 0 -0.325478 -0.687029 -0.928634 10 1 0 -0.938085 -1.339767 -0.301695 11 6 0 -0.327428 0.721387 -0.912575 12 1 0 -0.942398 1.357831 -0.271290 13 6 0 0.969143 -0.770247 1.470957 14 1 0 -0.049851 -1.158230 1.737309 15 1 0 1.671370 -1.146153 2.267017 16 6 0 0.966159 0.752612 1.488568 17 1 0 -0.054385 1.130337 1.763591 18 1 0 1.666809 1.112762 2.293239 19 6 0 0.059020 1.172788 -2.278106 20 6 0 0.062404 -1.106278 -2.303853 21 8 0 0.293113 0.042610 -3.086215 22 8 0 0.198942 2.259041 -2.816784 23 8 0 0.205567 -2.179624 -2.867014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100618 0.000000 3 C 1.397219 2.171776 0.000000 4 H 2.171794 2.508763 1.100616 0.000000 5 C 2.394453 3.395438 1.393101 2.172354 0.000000 6 H 3.394191 4.306448 2.165683 2.506270 1.102356 7 C 1.393043 2.172310 2.394431 3.395432 2.714466 8 H 2.165689 2.506328 3.394153 4.306438 3.805812 9 C 2.707041 3.377136 3.048714 3.864783 2.915024 10 H 3.377888 4.055339 3.895779 4.817665 3.615966 11 C 3.048635 3.864643 2.706431 3.376349 2.161917 12 H 3.896037 4.817796 3.377471 4.054520 2.398881 13 C 2.496700 3.475889 2.891604 3.987775 2.521058 14 H 3.391652 4.310884 3.834236 4.932133 3.292944 15 H 2.984951 3.824317 3.473606 4.504644 3.260182 16 C 2.891636 3.987822 2.496717 3.475883 1.490535 17 H 3.834152 4.932038 3.391622 4.310858 2.151832 18 H 3.473804 4.504908 2.985045 3.824351 2.120604 19 C 3.399192 3.902459 2.893118 3.084168 2.831457 20 C 2.893361 3.084631 3.399454 3.903059 3.768660 21 O 3.314360 3.458702 3.314523 3.459080 3.716643 22 O 4.270259 4.705502 3.468962 3.317757 3.374439 23 O 3.469307 3.318539 4.270721 4.706489 4.840885 6 7 8 9 10 6 H 0.000000 7 C 3.805928 0.000000 8 H 4.888431 1.102339 0.000000 9 C 3.666217 2.162839 2.561024 0.000000 10 H 4.402553 2.399602 2.490200 1.092890 0.000000 11 C 2.560385 2.915662 3.666613 1.408508 2.234823 12 H 2.489314 3.617117 4.403529 2.234758 2.697773 13 C 3.512231 1.490528 2.211545 2.727821 2.665365 14 H 4.173719 2.151891 2.496060 2.721260 2.231469 15 H 4.217924 2.120555 2.598005 3.796101 3.666746 16 C 2.211472 2.521051 3.512204 3.095764 3.348020 17 H 2.496156 3.292849 4.173451 3.259507 3.338824 18 H 2.597600 3.260257 4.218164 4.193914 4.419735 19 C 2.959905 3.768948 4.460942 2.329771 3.348635 20 C 4.461146 2.831418 2.959261 1.489110 2.250363 21 O 4.114136 3.716559 4.113392 2.360123 3.343706 22 O 3.114804 4.841089 5.603257 3.538284 4.535408 23 O 5.603556 3.374121 3.113725 2.503431 2.931580 11 12 13 14 15 11 C 0.000000 12 H 1.092930 0.000000 13 C 3.096335 3.349348 0.000000 14 H 3.260658 3.340909 1.122419 0.000000 15 H 4.194366 4.420942 1.126117 1.800927 0.000000 16 C 2.727605 2.665705 1.522963 2.178408 2.169934 17 H 2.720967 2.231830 2.178408 2.288722 2.900702 18 H 3.795708 3.666719 2.169933 2.900583 2.259072 19 C 1.489222 2.250420 4.319628 4.644250 5.351197 20 C 2.329803 3.348548 3.896702 4.043055 4.845948 21 O 2.360195 3.343665 4.678201 4.982572 5.654188 22 O 2.503489 2.931616 5.306083 5.699070 6.293522 23 O 3.538330 4.535327 4.624650 4.723164 5.438283 16 17 18 19 20 16 C 0.000000 17 H 1.122419 0.000000 18 H 1.126105 1.800929 0.000000 19 C 3.897087 4.043511 4.846213 0.000000 20 C 4.319109 4.643295 5.350842 2.279214 0.000000 21 O 4.678219 4.982422 5.654272 1.408950 1.408993 22 O 4.625365 4.724191 5.438834 1.220532 3.406922 23 O 5.305432 5.697888 6.293111 3.406898 1.220540 21 22 23 21 O 0.000000 22 O 2.234732 0.000000 23 O 2.234734 4.438954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847046 0.698055 1.436524 2 1 0 0.350397 1.253550 2.246540 3 6 0 0.846976 -0.699164 1.436029 4 1 0 0.350363 -1.255213 2.245683 5 6 0 1.303518 -1.357396 0.296279 6 1 0 1.153474 -2.444395 0.190872 7 6 0 1.303855 1.357069 0.297404 8 1 0 1.153438 2.444036 0.192386 9 6 0 -0.277384 0.704126 -1.025932 10 1 0 0.142355 1.348652 -1.802343 11 6 0 -0.277557 -0.704383 -1.025713 12 1 0 0.141513 -1.349121 -1.802365 13 6 0 2.401738 0.761524 -0.516016 14 1 0 2.352297 1.144875 -1.569781 15 1 0 3.376510 1.129249 -0.088538 16 6 0 2.401523 -0.761439 -0.516688 17 1 0 2.351784 -1.143847 -1.570782 18 1 0 3.376245 -1.129823 -0.089692 19 6 0 -1.467531 -1.139382 -0.243078 20 6 0 -1.466955 1.139832 -0.243289 21 8 0 -2.155343 0.000415 0.218353 22 8 0 -1.950337 -2.219123 0.058181 23 8 0 -1.949288 2.219832 0.057829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578059 0.8578874 0.6508587 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5545697671 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.366657 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.069674 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.059169 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.039411 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251684 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352576 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.333D-02 DiagD=F ESCF= -1.505546 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402641 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403563 Diff=-0.922D-03 RMSDP= 0.242D-03. It= 10 PL= 0.809D-04 DiagD=F ESCF= -1.404306 Diff=-0.743D-03 RMSDP= 0.250D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403914 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.299D-04 DiagD=F ESCF= -1.403918 Diff=-0.493D-05 RMSDP= 0.309D-04. It= 13 PL= 0.807D-05 DiagD=F ESCF= -1.403928 Diff=-0.100D-04 RMSDP= 0.453D-05. It= 14 PL= 0.730D-05 DiagD=F ESCF= -1.403923 Diff= 0.530D-05 RMSDP= 0.302D-05. It= 15 PL= 0.504D-05 DiagD=F ESCF= -1.403923 Diff=-0.142D-06 RMSDP= 0.609D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403924 Diff=-0.368D-06 RMSDP= 0.769D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403923 Diff= 0.206D-06 RMSDP= 0.490D-06. It= 18 PL= 0.775D-06 DiagD=F ESCF= -1.403923 Diff=-0.380D-08 RMSDP= 0.114D-05. It= 19 PL= 0.214D-06 DiagD=F ESCF= -1.403924 Diff=-0.124D-07 RMSDP= 0.103D-06. It= 20 PL= 0.157D-06 DiagD=F ESCF= -1.403923 Diff= 0.787D-08 RMSDP= 0.585D-07. Energy= -0.051594248699 NIter= 21. Dipole moment= 2.304932 -0.000749 -0.758501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001412 0.000008257 -0.000014392 2 1 0.000000353 -0.000000192 -0.000000206 3 6 -0.000012606 -0.000006298 -0.000005431 4 1 0.000000456 -0.000000510 0.000000673 5 6 0.000010773 0.000004240 -0.000005668 6 1 -0.000002967 0.000000964 -0.000002552 7 6 -0.000059607 0.000018131 -0.000006355 8 1 0.000004178 -0.000004875 0.000005839 9 6 0.000045545 -0.000021435 0.000028601 10 1 -0.000004242 -0.000006310 0.000005677 11 6 -0.000016728 0.000014850 -0.000006157 12 1 -0.000003290 0.000003469 -0.000003342 13 6 0.000014779 -0.000002395 0.000000379 14 1 0.000002171 -0.000000255 -0.000002973 15 1 -0.000002965 0.000000207 0.000000130 16 6 -0.000001600 -0.000006846 -0.000000581 17 1 -0.000000565 -0.000001938 0.000001977 18 1 0.000000811 0.000000526 0.000000018 19 6 0.000020857 -0.000002656 0.000022003 20 6 0.000000415 -0.000004340 -0.000016946 21 8 0.000003242 -0.000000109 -0.000001947 22 8 -0.000002685 0.000001774 -0.000001770 23 8 0.000002264 0.000005740 0.000003022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059607 RMS 0.000012226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017104 RMS 0.000004595 Search for a saddle point. Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04924 0.00149 0.00609 0.00642 0.00855 Eigenvalues --- 0.00917 0.01037 0.01294 0.01302 0.01499 Eigenvalues --- 0.01661 0.01829 0.01943 0.02042 0.02381 Eigenvalues --- 0.02668 0.03186 0.03211 0.03579 0.04192 Eigenvalues --- 0.04211 0.04619 0.06111 0.07354 0.07677 Eigenvalues --- 0.08418 0.08446 0.08714 0.09557 0.10567 Eigenvalues --- 0.10813 0.11186 0.11230 0.12618 0.14444 Eigenvalues --- 0.16415 0.16774 0.17375 0.22539 0.28133 Eigenvalues --- 0.30221 0.30708 0.31197 0.31511 0.31651 Eigenvalues --- 0.32227 0.33234 0.33710 0.34936 0.35732 Eigenvalues --- 0.36342 0.36428 0.38256 0.38738 0.39804 Eigenvalues --- 0.39853 0.43953 0.48542 0.54435 0.60790 Eigenvalues --- 0.66640 1.17488 1.186161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00180 0.10317 -0.11329 0.15124 -0.01443 R6 R7 R8 R9 R10 1 0.00181 -0.11456 0.15855 -0.02021 -0.01560 R11 R12 R13 R14 R15 1 0.37068 0.14300 -0.01248 0.12775 0.21811 R16 R17 R18 R19 R20 1 -0.01514 0.36339 0.12881 -0.01371 0.14262 R21 R22 R23 R24 R25 1 0.21400 -0.01425 -0.12639 0.14231 0.00666 R26 R27 R28 R29 R30 1 -0.00268 -0.02279 -0.01551 0.14438 0.02108 R31 R32 R33 R34 R35 1 -0.00345 -0.02160 0.00093 0.00175 0.00753 R36 R37 R38 R39 R40 1 0.00119 0.00202 0.00647 -0.00166 0.00623 R41 A1 A2 A3 A4 1 -0.00180 -0.03791 0.01959 0.01605 -0.03834 A5 A6 A7 A8 A9 1 0.01621 0.01983 0.02880 0.03601 0.00369 A10 A11 A12 A13 A14 1 0.02629 0.03665 0.00446 0.05684 0.01263 A15 A16 A17 A18 A19 1 0.02228 0.05824 0.02291 0.01278 0.00891 A20 A21 A22 A23 A24 1 -0.01625 0.01449 -0.00149 0.00014 -0.00738 A25 A26 A27 A28 A29 1 0.01387 0.01147 -0.01786 0.00006 -0.00698 A30 A31 A32 A33 A34 1 -0.00221 -0.01697 0.01002 0.00695 -0.01687 A35 A36 A37 D1 D2 1 0.00968 0.00722 -0.01076 0.00179 -0.01132 D3 D4 D5 D6 D7 1 0.01480 0.00169 -0.04715 0.14570 -0.06601 D8 D9 D10 D11 D12 1 0.12683 0.06834 -0.12696 0.04931 -0.14599 D13 D14 D15 D16 D17 1 0.11814 0.09911 0.10564 -0.07539 -0.09443 D18 D19 D20 D21 D22 1 -0.08790 -0.10729 -0.11343 -0.12493 0.08314 D23 D24 D25 D26 D27 1 0.07700 0.06550 0.00032 -0.19445 0.19108 D28 D29 D30 D31 D32 1 -0.00369 0.16213 0.15871 -0.03047 -0.03389 D33 D34 D35 D36 D37 1 0.03671 0.03599 -0.16007 -0.16079 0.00465 D38 D39 D40 D41 D42 1 0.02987 0.02321 -0.01772 0.00749 0.00084 D43 D44 D45 D46 D47 1 -0.01175 0.01346 0.00681 -0.05591 -0.05539 D48 D49 1 0.05360 0.05635 RFO step: Lambda0=6.468206967D-09 Lambda=-1.13012753D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050793 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R2 2.64036 -0.00001 0.00000 0.00002 0.00002 2.64038 R3 2.63247 0.00002 0.00000 0.00003 0.00003 2.63250 R4 5.11557 -0.00001 0.00000 -0.00096 -0.00096 5.11461 R5 5.46766 -0.00001 0.00000 -0.00165 -0.00165 5.46601 R6 2.07986 0.00000 0.00000 0.00000 0.00000 2.07987 R7 2.63258 0.00000 0.00000 -0.00007 -0.00007 2.63251 R8 5.11441 0.00000 0.00000 0.00019 0.00019 5.11460 R9 5.46720 -0.00001 0.00000 -0.00132 -0.00132 5.46588 R10 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08314 R11 4.08543 0.00000 0.00000 0.00089 0.00089 4.08632 R12 4.53323 0.00001 0.00000 0.00087 0.00087 4.53410 R13 2.81670 0.00000 0.00000 -0.00002 -0.00002 2.81668 R14 5.35068 -0.00001 0.00000 -0.00089 -0.00089 5.34979 R15 4.83843 0.00000 0.00000 0.00069 0.00069 4.83911 R16 2.08312 0.00001 0.00000 0.00002 0.00002 2.08314 R17 4.08717 -0.00002 0.00000 -0.00082 -0.00082 4.08635 R18 4.53459 -0.00001 0.00000 -0.00049 -0.00049 4.53410 R19 2.81669 -0.00001 0.00000 -0.00001 -0.00001 2.81668 R20 5.35061 0.00001 0.00000 -0.00055 -0.00055 5.35005 R21 4.83963 -0.00001 0.00000 -0.00048 -0.00048 4.83916 R22 2.06526 0.00001 0.00000 0.00004 0.00004 2.06530 R23 2.66169 0.00002 0.00000 -0.00002 -0.00002 2.66168 R24 5.15483 0.00000 0.00000 0.00000 0.00000 5.15483 R25 5.14244 0.00000 0.00000 -0.00015 -0.00015 5.14228 R26 2.81401 0.00001 0.00000 0.00011 0.00011 2.81412 R27 5.03681 0.00000 0.00000 0.00088 0.00088 5.03769 R28 2.06534 0.00000 0.00000 -0.00004 -0.00004 2.06530 R29 5.15443 0.00000 0.00000 0.00042 0.00042 5.15485 R30 5.14188 0.00000 0.00000 0.00070 0.00070 5.14258 R31 2.81422 0.00000 0.00000 -0.00011 -0.00011 2.81412 R32 5.03745 0.00001 0.00000 0.00017 0.00017 5.03762 R33 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R34 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R35 2.87798 0.00000 0.00000 -0.00001 -0.00001 2.87797 R36 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R37 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R38 2.66253 0.00000 0.00000 0.00004 0.00004 2.66257 R39 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R40 2.66261 0.00000 0.00000 -0.00004 -0.00004 2.66258 R41 2.30649 -0.00001 0.00000 -0.00001 -0.00001 2.30648 A1 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A2 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A3 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06326 A4 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10012 A5 2.06323 0.00000 0.00000 0.00003 0.00003 2.06325 A6 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A7 2.09386 0.00000 0.00000 0.00007 0.00007 2.09392 A8 2.09292 0.00000 0.00000 0.00005 0.00005 2.09298 A9 2.02904 0.00000 0.00000 0.00006 0.00006 2.02910 A10 2.09397 0.00000 0.00000 -0.00006 -0.00006 2.09392 A11 2.09298 0.00000 0.00000 0.00002 0.00002 2.09300 A12 2.02918 0.00000 0.00000 -0.00009 -0.00009 2.02909 A13 2.20173 0.00000 0.00000 -0.00002 -0.00002 2.20171 A14 2.10323 0.00000 0.00000 -0.00002 -0.00002 2.10321 A15 1.86755 -0.00001 0.00000 -0.00007 -0.00007 1.86748 A16 2.20156 0.00000 0.00000 0.00014 0.00014 2.20170 A17 1.86740 0.00000 0.00000 0.00008 0.00008 1.86748 A18 2.10311 0.00000 0.00000 0.00012 0.00012 2.10323 A19 1.92137 0.00000 0.00000 -0.00007 -0.00007 1.92130 A20 1.87544 0.00000 0.00000 0.00004 0.00004 1.87548 A21 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A22 1.85770 0.00000 0.00000 0.00001 0.00001 1.85771 A23 1.91890 0.00000 0.00000 -0.00002 -0.00002 1.91889 A24 1.90375 0.00000 0.00000 0.00002 0.00002 1.90376 A25 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.92128 0.00000 0.00000 0.00003 0.00003 1.92131 A27 1.87551 0.00000 0.00000 -0.00003 -0.00003 1.87547 A28 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A29 1.90376 0.00000 0.00000 0.00001 0.00001 1.90376 A30 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A31 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90274 A32 2.35210 0.00000 0.00000 0.00004 0.00004 2.35214 A33 2.02830 0.00000 0.00000 -0.00003 -0.00003 2.02827 A34 1.90273 0.00000 0.00000 0.00001 0.00001 1.90274 A35 2.35217 0.00000 0.00000 -0.00003 -0.00003 2.35214 A36 2.02824 0.00000 0.00000 0.00003 0.00003 2.02827 A37 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 D1 -0.00010 0.00000 0.00000 0.00013 0.00013 0.00003 D2 2.97253 0.00000 0.00000 0.00018 0.00018 2.97270 D3 -2.97283 0.00000 0.00000 0.00019 0.00019 -2.97264 D4 -0.00020 0.00000 0.00000 0.00024 0.00024 0.00003 D5 -0.01888 0.00001 0.00000 0.00042 0.00042 -0.01846 D6 2.72331 0.00000 0.00000 0.00006 0.00006 2.72337 D7 2.95314 0.00001 0.00000 0.00036 0.00036 2.95350 D8 -0.58786 0.00000 0.00000 0.00000 0.00000 -0.58786 D9 -2.95379 0.00000 0.00000 0.00028 0.00028 -2.95351 D10 0.58812 0.00000 0.00000 -0.00024 -0.00024 0.58788 D11 0.01813 0.00000 0.00000 0.00032 0.00032 0.01845 D12 -2.72315 0.00000 0.00000 -0.00019 -0.00019 -2.72334 D13 -0.56240 0.00000 0.00000 0.00000 0.00000 -0.56240 D14 -2.72231 0.00000 0.00000 -0.00002 -0.00002 -2.72233 D15 1.54465 0.00000 0.00000 -0.00001 -0.00001 1.54464 D16 2.96515 0.00000 0.00000 -0.00050 -0.00050 2.96465 D17 0.80523 0.00000 0.00000 -0.00052 -0.00052 0.80471 D18 -1.21099 0.00000 0.00000 -0.00051 -0.00051 -1.21150 D19 2.72240 0.00000 0.00000 -0.00029 -0.00029 2.72212 D20 -1.54456 0.00000 0.00000 -0.00029 -0.00029 -1.54485 D21 0.56242 0.00000 0.00000 -0.00023 -0.00023 0.56219 D22 -0.80427 0.00000 0.00000 -0.00063 -0.00063 -0.80490 D23 1.21195 -0.00001 0.00000 -0.00063 -0.00063 1.21132 D24 -2.96425 0.00000 0.00000 -0.00057 -0.00057 -2.96482 D25 -0.00075 0.00000 0.00000 0.00077 0.00077 0.00002 D26 -2.64812 0.00000 0.00000 0.00003 0.00003 -2.64809 D27 2.64758 0.00000 0.00000 0.00053 0.00053 2.64810 D28 0.00020 0.00000 0.00000 -0.00021 -0.00021 -0.00001 D29 2.68720 0.00000 0.00000 -0.00003 -0.00003 2.68717 D30 -0.44424 0.00000 0.00000 -0.00008 -0.00008 -0.44432 D31 0.00541 0.00000 0.00000 0.00020 0.00020 0.00561 D32 -3.12602 0.00000 0.00000 0.00014 0.00014 -3.12588 D33 -0.00575 0.00000 0.00000 0.00016 0.00016 -0.00559 D34 3.12583 0.00000 0.00000 0.00010 0.00010 3.12593 D35 -2.68664 0.00000 0.00000 -0.00054 -0.00054 -2.68717 D36 0.44495 0.00000 0.00000 -0.00060 -0.00060 0.44435 D37 -0.00006 0.00000 0.00000 0.00020 0.00020 0.00014 D38 2.16115 0.00000 0.00000 0.00024 0.00024 2.16139 D39 -2.09112 0.00000 0.00000 0.00023 0.00023 -2.09090 D40 -2.16139 0.00000 0.00000 0.00029 0.00029 -2.16110 D41 -0.00018 0.00000 0.00000 0.00033 0.00033 0.00015 D42 2.03073 0.00000 0.00000 0.00032 0.00032 2.03105 D43 2.09091 0.00000 0.00000 0.00028 0.00028 2.09118 D44 -2.03107 0.00000 0.00000 0.00032 0.00032 -2.03075 D45 -0.00016 0.00000 0.00000 0.00031 0.00031 0.00015 D46 0.00914 0.00000 0.00000 -0.00003 -0.00003 0.00911 D47 -3.12453 0.00000 0.00000 0.00001 0.00001 -3.12452 D48 -0.00902 0.00000 0.00000 -0.00010 -0.00010 -0.00911 D49 3.12454 0.00000 0.00000 -0.00005 -0.00005 3.12449 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002007 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-5.327247D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361062 -0.680887 -0.599686 2 1 0 2.984096 -1.227269 -1.324018 3 6 0 2.358631 0.716250 -0.583620 4 1 0 2.979708 1.281312 -1.295187 5 6 0 1.409178 1.364220 0.203333 6 1 0 1.261650 2.452170 0.104427 7 6 0 1.413878 -1.350088 0.172084 8 1 0 1.270138 -2.435980 0.048159 9 6 0 -0.325386 -0.687400 -0.928734 10 1 0 -0.938100 -1.340459 -0.302199 11 6 0 -0.327849 0.721004 -0.912427 12 1 0 -0.942812 1.357226 -0.270947 13 6 0 0.968978 -0.770001 1.471017 14 1 0 -0.050151 -1.157661 1.737334 15 1 0 1.671056 -1.146107 2.267104 16 6 0 0.966440 0.752853 1.488585 17 1 0 -0.053921 1.130871 1.763885 18 1 0 1.667413 1.112832 2.293058 19 6 0 0.059068 1.172876 -2.277609 20 6 0 0.063037 -1.106182 -2.304003 21 8 0 0.293773 0.042962 -3.085948 22 8 0 0.198932 2.259300 -2.815968 23 8 0 0.206629 -2.179351 -2.867385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100619 0.000000 3 C 1.397231 2.171788 0.000000 4 H 2.171789 2.508751 1.100618 0.000000 5 C 2.394449 3.395436 1.393062 2.172326 0.000000 6 H 3.394190 4.306454 2.165686 2.506303 1.102353 7 C 1.393060 2.172323 2.394451 3.395434 2.714492 8 H 2.165680 2.506292 3.394188 4.306445 3.805908 9 C 2.706533 3.376445 3.048488 3.864422 2.915379 10 H 3.377574 4.054695 3.895855 4.817565 3.616707 11 C 3.048499 3.864473 2.706531 3.376445 2.162386 12 H 3.895838 4.817590 3.377593 4.054749 2.399343 13 C 2.496729 3.475920 2.891645 3.987833 2.521051 14 H 3.391596 4.310844 3.834136 4.932020 3.292823 15 H 2.985134 3.824502 3.473868 4.504981 3.260287 16 C 2.891618 3.987800 2.496711 3.475903 1.490523 17 H 3.834199 4.932091 3.391622 4.310854 2.151844 18 H 3.473693 4.504771 2.985018 3.824396 2.120573 19 C 3.398682 3.902028 2.892420 3.083350 2.830986 20 C 2.892489 3.083443 3.398636 3.901898 3.768517 21 O 3.313478 3.457705 3.313397 3.457540 3.716077 22 O 4.269825 4.705233 3.468239 3.316919 3.373729 23 O 3.468348 3.317042 4.269801 4.705100 4.840696 6 7 8 9 10 6 H 0.000000 7 C 3.805905 0.000000 8 H 4.888481 1.102352 0.000000 9 C 3.666470 2.162405 2.560772 0.000000 10 H 4.403212 2.399342 2.489827 1.092909 0.000000 11 C 2.560749 2.915338 3.666447 1.408500 2.234818 12 H 2.489871 3.616602 4.403111 2.234813 2.697870 13 C 3.512209 1.490525 2.211495 2.727821 2.665833 14 H 4.173498 2.151840 2.496112 2.721179 2.231942 15 H 4.218101 2.120579 2.597734 3.795994 3.666986 16 C 2.211497 2.521058 3.512223 3.096219 3.349050 17 H 2.496069 3.292935 4.173641 3.260368 3.340351 18 H 2.597801 3.260181 4.217993 4.194285 4.420712 19 C 2.959205 3.768535 4.460912 2.329784 3.348648 20 C 4.460838 2.831125 2.959413 1.489167 2.250418 21 O 4.113340 3.716180 4.113523 2.360161 3.343744 22 O 3.113724 4.840685 5.603246 3.538305 4.535432 23 O 5.603189 3.373945 3.114051 2.503463 2.931608 11 12 13 14 15 11 C 0.000000 12 H 1.092911 0.000000 13 C 3.096071 3.348801 0.000000 14 H 3.260020 3.339864 1.122420 0.000000 15 H 4.194179 4.420484 1.126110 1.800929 0.000000 16 C 2.727829 2.665794 1.522957 2.178393 2.169936 17 H 2.721337 2.232018 2.178396 2.288689 2.900587 18 H 3.796015 3.667031 2.169936 2.900689 2.259091 19 C 1.489166 2.250431 4.319132 4.643608 5.350757 20 C 2.329782 3.348646 3.896733 4.043249 4.845858 21 O 2.360159 3.343750 4.677899 4.982352 5.653845 22 O 2.503462 2.931629 5.305457 5.698265 6.292978 23 O 3.538303 4.535425 4.624844 4.723688 5.438302 16 17 18 19 20 16 C 0.000000 17 H 1.122419 0.000000 18 H 1.126111 1.800928 0.000000 19 C 3.896660 4.043291 4.845758 0.000000 20 C 4.319244 4.643899 5.350796 2.279215 0.000000 21 O 4.677903 4.982501 5.653779 1.408973 1.408974 22 O 4.624676 4.723594 5.438104 1.220536 3.406911 23 O 5.305620 5.698607 6.293054 3.406910 1.220537 21 22 23 21 O 0.000000 22 O 2.234735 0.000000 23 O 2.234734 4.438955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846332 -0.698677 1.436100 2 1 0 -0.349350 -1.254456 2.245717 3 6 0 -0.846303 0.698554 1.436118 4 1 0 -0.349275 1.254294 2.245734 5 6 0 -1.303494 1.357207 0.296920 6 1 0 -1.153332 2.444200 0.191672 7 6 0 -1.303509 -1.357286 0.296872 8 1 0 -1.153373 -2.444281 0.191607 9 6 0 0.277409 -0.704289 -1.026113 10 1 0 -0.141991 -1.349015 -1.802568 11 6 0 0.277336 0.704211 -1.026139 12 1 0 -0.142150 1.348855 -1.802618 13 6 0 -2.401676 -0.761494 -0.515979 14 1 0 -2.352317 -1.144280 -1.569956 15 1 0 -3.376305 -1.129628 -0.088545 16 6 0 -2.401731 0.761463 -0.515868 17 1 0 -2.352557 1.144409 -1.569794 18 1 0 -3.376323 1.129463 -0.088234 19 6 0 1.466943 1.139647 -0.243294 20 6 0 1.467073 -1.139568 -0.243265 21 8 0 2.155014 0.000085 0.218401 22 8 0 1.949398 2.219549 0.057964 23 8 0 1.949673 -2.219406 0.057993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578320 0.8580547 0.6509458 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5694893582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 204.374846 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.075234 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.060475 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.040975 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251743 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352601 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505522 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402643 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403565 Diff=-0.922D-03 RMSDP= 0.242D-03. It= 10 PL= 0.807D-04 DiagD=F ESCF= -1.404308 Diff=-0.743D-03 RMSDP= 0.250D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403915 Diff= 0.393D-03 RMSDP= 0.172D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403920 Diff=-0.492D-05 RMSDP= 0.309D-04. It= 13 PL= 0.806D-05 DiagD=F ESCF= -1.403930 Diff=-0.998D-05 RMSDP= 0.453D-05. It= 14 PL= 0.729D-05 DiagD=F ESCF= -1.403925 Diff= 0.528D-05 RMSDP= 0.302D-05. It= 15 PL= 0.503D-05 DiagD=F ESCF= -1.403925 Diff=-0.142D-06 RMSDP= 0.609D-05. It= 16 PL= 0.113D-05 DiagD=F ESCF= -1.403925 Diff=-0.367D-06 RMSDP= 0.769D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403925 Diff= 0.206D-06 RMSDP= 0.490D-06. It= 18 PL= 0.774D-06 DiagD=F ESCF= -1.403925 Diff=-0.377D-08 RMSDP= 0.113D-05. It= 19 PL= 0.216D-06 DiagD=F ESCF= -1.403925 Diff=-0.124D-07 RMSDP= 0.103D-06. It= 20 PL= 0.153D-06 DiagD=F ESCF= -1.403925 Diff= 0.777D-08 RMSDP= 0.585D-07. Energy= -0.051594301110 NIter= 21. Dipole moment= -2.304774 -0.000119 -0.758606 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001318 0.000002960 -0.000002170 2 1 0.000000080 0.000000048 0.000000104 3 6 0.000001744 -0.000003138 -0.000001246 4 1 0.000000364 0.000000004 0.000000259 5 6 -0.000007906 -0.000002288 -0.000000828 6 1 0.000000232 0.000000241 0.000000120 7 6 -0.000008936 0.000002583 -0.000001149 8 1 -0.000000054 -0.000000312 0.000000543 9 6 0.000005705 -0.000006374 0.000005110 10 1 -0.000000915 -0.000001193 0.000001174 11 6 0.000004758 0.000007696 0.000004949 12 1 -0.000000279 0.000001014 0.000000057 13 6 0.000001487 -0.000000137 -0.000001114 14 1 0.000000506 -0.000000089 -0.000000184 15 1 -0.000000165 0.000000222 -0.000000113 16 6 0.000001017 -0.000000878 -0.000000161 17 1 0.000000067 -0.000000394 -0.000000880 18 1 -0.000000258 0.000000004 0.000000155 19 6 -0.000000390 0.000000056 -0.000002382 20 6 0.000000355 -0.000000711 -0.000002472 21 8 0.000001025 -0.000000383 -0.000000516 22 8 -0.000000328 -0.000000363 -0.000000130 23 8 0.000000572 0.000001433 0.000000873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008936 RMS 0.000002471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005445 RMS 0.000001014 Search for a saddle point. Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04862 0.00153 0.00586 0.00631 0.00835 Eigenvalues --- 0.00917 0.01037 0.01292 0.01303 0.01496 Eigenvalues --- 0.01666 0.01830 0.01945 0.02041 0.02380 Eigenvalues --- 0.02670 0.03186 0.03211 0.03580 0.04192 Eigenvalues --- 0.04211 0.04619 0.06110 0.07354 0.07677 Eigenvalues --- 0.08418 0.08446 0.08714 0.09557 0.10566 Eigenvalues --- 0.10813 0.11185 0.11230 0.12618 0.14444 Eigenvalues --- 0.16415 0.16774 0.17375 0.22540 0.28131 Eigenvalues --- 0.30221 0.30708 0.31197 0.31511 0.31651 Eigenvalues --- 0.32227 0.33234 0.33710 0.34937 0.35732 Eigenvalues --- 0.36342 0.36421 0.38255 0.38739 0.39804 Eigenvalues --- 0.39854 0.43953 0.48542 0.54435 0.60789 Eigenvalues --- 0.66639 1.17488 1.186161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00173 0.10301 -0.11328 0.15410 0.00524 R6 R7 R8 R9 R10 1 0.00175 -0.11423 0.15602 -0.00341 -0.01549 R11 R12 R13 R14 R15 1 0.36797 0.13449 -0.01244 0.14322 0.21677 R16 R17 R18 R19 R20 1 -0.01511 0.36694 0.12578 -0.01387 0.15609 R21 R22 R23 R24 R25 1 0.21671 -0.01410 -0.12586 0.14462 0.01037 R26 R27 R28 R29 R30 1 -0.00264 -0.03046 -0.01519 0.14657 0.02485 R31 R32 R33 R34 R35 1 -0.00270 -0.02421 0.00084 0.00180 0.00744 R36 R37 R38 R39 R40 1 0.00114 0.00200 0.00616 -0.00176 0.00620 R41 A1 A2 A3 A4 1 -0.00190 -0.03782 0.01968 0.01596 -0.03821 A5 A6 A7 A8 A9 1 0.01617 0.01981 0.02844 0.03566 0.00339 A10 A11 A12 A13 A14 1 0.02652 0.03653 0.00465 0.05671 0.01243 A15 A16 A17 A18 A19 1 0.02237 0.05750 0.02244 0.01184 0.00925 A20 A21 A22 A23 A24 1 -0.01644 0.01443 -0.00159 0.00034 -0.00758 A25 A26 A27 A28 A29 1 0.01386 0.01152 -0.01787 0.00015 -0.00708 A30 A31 A32 A33 A34 1 -0.00223 -0.01673 0.00970 0.00702 -0.01673 A35 A36 A37 D1 D2 1 0.00966 0.00710 -0.01076 0.00157 -0.01110 D3 D4 D5 D6 D7 1 0.01401 0.00133 -0.04888 0.14470 -0.06716 D8 D9 D10 D11 D12 1 0.12642 0.06646 -0.12620 0.04789 -0.14477 D13 D14 D15 D16 D17 1 0.11769 0.09851 0.10505 -0.07328 -0.09246 D18 D19 D20 D21 D22 1 -0.08592 -0.10614 -0.11232 -0.12424 0.08501 D23 D24 D25 D26 D27 1 0.07883 0.06691 -0.00289 -0.19332 0.18720 D28 D29 D30 D31 D32 1 -0.00324 0.16089 0.15710 -0.03111 -0.03490 D33 D34 D35 D36 D37 1 0.03658 0.03645 -0.15620 -0.15633 0.00448 D38 D39 D40 D41 D42 1 0.02981 0.02313 -0.01843 0.00690 0.00022 D43 D44 D45 D46 D47 1 -0.01234 0.01299 0.00631 -0.05618 -0.05613 D48 D49 1 0.05416 0.05721 RFO step: Lambda0=9.259038432D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R2 2.64038 0.00000 0.00000 0.00001 0.00001 2.64039 R3 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R4 5.11461 0.00000 0.00000 0.00002 0.00002 5.11463 R5 5.46601 0.00000 0.00000 -0.00007 -0.00007 5.46594 R6 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R7 2.63251 0.00000 0.00000 -0.00001 -0.00001 2.63249 R8 5.11460 0.00000 0.00000 0.00001 0.00001 5.11461 R9 5.46588 0.00000 0.00000 -0.00002 -0.00002 5.46587 R10 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R11 4.08632 0.00000 0.00000 0.00004 0.00004 4.08636 R12 4.53410 0.00000 0.00000 -0.00001 -0.00001 4.53409 R13 2.81668 0.00000 0.00000 0.00000 0.00000 2.81668 R14 5.34979 0.00000 0.00000 0.00006 0.00006 5.34985 R15 4.83911 0.00000 0.00000 0.00003 0.00003 4.83914 R16 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 R17 4.08635 0.00000 0.00000 0.00006 0.00006 4.08641 R18 4.53410 0.00000 0.00000 0.00000 0.00000 4.53410 R19 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R20 5.35005 0.00000 0.00000 -0.00006 -0.00006 5.35000 R21 4.83916 0.00000 0.00000 0.00004 0.00004 4.83920 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.66168 0.00001 0.00000 -0.00001 -0.00001 2.66167 R24 5.15483 0.00000 0.00000 0.00004 0.00004 5.15487 R25 5.14228 0.00000 0.00000 0.00011 0.00011 5.14239 R26 2.81412 0.00000 0.00000 0.00000 0.00000 2.81412 R27 5.03769 0.00000 0.00000 -0.00004 -0.00004 5.03766 R28 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R29 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R30 5.14258 0.00000 0.00000 -0.00012 -0.00012 5.14246 R31 2.81412 0.00000 0.00000 0.00001 0.00001 2.81412 R32 5.03762 0.00000 0.00000 0.00001 0.00001 5.03763 R33 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R34 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R35 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R36 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R37 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R38 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 R39 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R40 2.66258 0.00000 0.00000 0.00000 0.00000 2.66257 R41 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10012 A5 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A6 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09298 0.00000 0.00000 0.00002 0.00002 2.09299 A9 2.02910 0.00000 0.00000 0.00000 0.00000 2.02909 A10 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A11 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A12 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A13 2.20171 0.00000 0.00000 0.00002 0.00002 2.20173 A14 2.10321 0.00000 0.00000 0.00001 0.00001 2.10323 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 2.20170 0.00000 0.00000 0.00002 0.00002 2.20172 A17 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A18 2.10323 0.00000 0.00000 0.00000 0.00000 2.10323 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90376 0.00000 0.00000 0.00000 0.00000 1.90376 A25 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A26 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A27 1.87547 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A29 1.90376 0.00000 0.00000 0.00000 0.00000 1.90376 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A32 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A35 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A36 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 2.97270 0.00000 0.00000 -0.00003 -0.00003 2.97268 D3 -2.97264 0.00000 0.00000 -0.00002 -0.00002 -2.97266 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D5 -0.01846 0.00000 0.00000 0.00000 0.00000 -0.01845 D6 2.72337 0.00000 0.00000 0.00002 0.00002 2.72339 D7 2.95350 0.00000 0.00000 0.00000 0.00000 2.95350 D8 -0.58786 0.00000 0.00000 0.00002 0.00002 -0.58784 D9 -2.95351 0.00000 0.00000 0.00000 0.00000 -2.95351 D10 0.58788 0.00000 0.00000 -0.00003 -0.00003 0.58785 D11 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D12 -2.72334 0.00000 0.00000 -0.00003 -0.00003 -2.72337 D13 -0.56240 0.00000 0.00000 0.00009 0.00009 -0.56231 D14 -2.72233 0.00000 0.00000 0.00009 0.00009 -2.72224 D15 1.54464 0.00000 0.00000 0.00009 0.00009 1.54473 D16 2.96465 0.00000 0.00000 0.00006 0.00006 2.96471 D17 0.80471 0.00000 0.00000 0.00006 0.00006 0.80478 D18 -1.21150 0.00000 0.00000 0.00006 0.00006 -1.21144 D19 2.72212 0.00000 0.00000 0.00005 0.00005 2.72217 D20 -1.54485 0.00000 0.00000 0.00005 0.00005 -1.54481 D21 0.56219 0.00000 0.00000 0.00005 0.00005 0.56224 D22 -0.80490 0.00000 0.00000 0.00007 0.00007 -0.80483 D23 1.21132 0.00000 0.00000 0.00007 0.00007 1.21138 D24 -2.96482 0.00000 0.00000 0.00006 0.00006 -2.96476 D25 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D26 -2.64809 0.00000 0.00000 -0.00006 -0.00006 -2.64816 D27 2.64810 0.00000 0.00000 0.00003 0.00003 2.64814 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 2.68717 0.00000 0.00000 0.00007 0.00007 2.68724 D30 -0.44432 0.00000 0.00000 0.00005 0.00005 -0.44427 D31 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D32 -3.12588 0.00000 0.00000 -0.00001 -0.00001 -3.12589 D33 -0.00559 0.00000 0.00000 -0.00001 -0.00001 -0.00560 D34 3.12593 0.00000 0.00000 -0.00002 -0.00002 3.12591 D35 -2.68717 0.00000 0.00000 -0.00004 -0.00004 -2.68722 D36 0.44435 0.00000 0.00000 -0.00005 -0.00005 0.44430 D37 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00005 D38 2.16139 0.00000 0.00000 -0.00010 -0.00010 2.16129 D39 -2.09090 0.00000 0.00000 -0.00010 -0.00010 -2.09099 D40 -2.16110 0.00000 0.00000 -0.00009 -0.00009 -2.16120 D41 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00005 D42 2.03105 0.00000 0.00000 -0.00010 -0.00010 2.03095 D43 2.09118 0.00000 0.00000 -0.00009 -0.00009 2.09109 D44 -2.03075 0.00000 0.00000 -0.00010 -0.00010 -2.03085 D45 0.00015 0.00000 0.00000 -0.00010 -0.00010 0.00005 D46 0.00911 0.00000 0.00000 0.00001 0.00001 0.00912 D47 -3.12452 0.00000 0.00000 0.00002 0.00002 -3.12450 D48 -0.00911 0.00000 0.00000 -0.00001 -0.00001 -0.00912 D49 3.12449 0.00000 0.00000 0.00000 0.00000 3.12449 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy= 5.541558D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3931 -DE/DX = 0.0 ! ! R4 R(1,9) 2.7065 -DE/DX = 0.0 ! ! R5 R(1,20) 2.8925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,5) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,11) 2.7065 -DE/DX = 0.0 ! ! R9 R(3,19) 2.8924 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1624 -DE/DX = 0.0 ! ! R12 R(5,12) 2.3993 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4905 -DE/DX = 0.0 ! ! R14 R(5,19) 2.831 -DE/DX = 0.0 ! ! R15 R(6,11) 2.5607 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,9) 2.1624 -DE/DX = 0.0 ! ! R18 R(7,10) 2.3993 -DE/DX = 0.0 ! ! R19 R(7,13) 1.4905 -DE/DX = 0.0 ! ! R20 R(7,20) 2.8311 -DE/DX = 0.0 ! ! R21 R(8,9) 2.5608 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R23 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R24 R(9,13) 2.7278 -DE/DX = 0.0 ! ! R25 R(9,14) 2.7212 -DE/DX = 0.0 ! ! R26 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R27 R(10,13) 2.6658 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R29 R(11,16) 2.7278 -DE/DX = 0.0 ! ! R30 R(11,17) 2.7213 -DE/DX = 0.0 ! ! R31 R(11,19) 1.4892 -DE/DX = 0.0 ! ! R32 R(12,16) 2.6658 -DE/DX = 0.0 ! ! R33 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R34 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R35 R(13,16) 1.523 -DE/DX = 0.0 ! ! R36 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R37 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R38 R(19,21) 1.409 -DE/DX = 0.0 ! ! R39 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R40 R(20,21) 1.409 -DE/DX = 0.0 ! ! R41 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3281 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7316 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.2159 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3283 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2157 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7318 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.973 -DE/DX = 0.0 ! ! A8 A(3,5,16) 119.9187 -DE/DX = 0.0 ! ! A9 A(6,5,16) 116.2587 -DE/DX = 0.0 ! ! A10 A(1,7,8) 119.9727 -DE/DX = 0.0 ! ! A11 A(1,7,13) 119.9201 -DE/DX = 0.0 ! ! A12 A(8,7,13) 116.2584 -DE/DX = 0.0 ! ! A13 A(10,9,11) 126.1488 -DE/DX = 0.0 ! ! A14 A(10,9,20) 120.5051 -DE/DX = 0.0 ! ! A15 A(11,9,20) 106.9986 -DE/DX = 0.0 ! ! A16 A(9,11,12) 126.1481 -DE/DX = 0.0 ! ! A17 A(9,11,19) 106.9988 -DE/DX = 0.0 ! ! A18 A(12,11,19) 120.5063 -DE/DX = 0.0 ! ! A19 A(7,13,14) 110.0825 -DE/DX = 0.0 ! ! A20 A(7,13,15) 107.4571 -DE/DX = 0.0 ! ! A21 A(7,13,16) 113.5598 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.439 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9442 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0776 -DE/DX = 0.0 ! ! A25 A(5,16,13) 113.5595 -DE/DX = 0.0 ! ! A26 A(5,16,17) 110.0831 -DE/DX = 0.0 ! ! A27 A(5,16,18) 107.4567 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.9445 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.0776 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.439 -DE/DX = 0.0 ! ! A31 A(11,19,21) 109.019 -DE/DX = 0.0 ! ! A32 A(11,19,22) 134.7676 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.2112 -DE/DX = 0.0 ! ! A34 A(9,20,21) 109.0191 -DE/DX = 0.0 ! ! A35 A(9,20,23) 134.7676 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.2111 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9617 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0017 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3234 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3197 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.0574 -DE/DX = 0.0 ! ! D6 D(2,1,7,13) 156.0374 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 169.2233 -DE/DX = 0.0 ! ! D8 D(3,1,7,13) -33.6819 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -169.2239 -DE/DX = 0.0 ! ! D10 D(1,3,5,16) 33.683 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 1.0571 -DE/DX = 0.0 ! ! D12 D(4,3,5,16) -156.0359 -DE/DX = 0.0 ! ! D13 D(3,5,16,13) -32.2229 -DE/DX = 0.0 ! ! D14 D(3,5,16,17) -155.978 -DE/DX = 0.0 ! ! D15 D(3,5,16,18) 88.5014 -DE/DX = 0.0 ! ! D16 D(6,5,16,13) 169.8619 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 46.1068 -DE/DX = 0.0 ! ! D18 D(6,5,16,18) -69.4138 -DE/DX = 0.0 ! ! D19 D(1,7,13,14) 155.9659 -DE/DX = 0.0 ! ! D20 D(1,7,13,15) -88.5135 -DE/DX = 0.0 ! ! D21 D(1,7,13,16) 32.2113 -DE/DX = 0.0 ! ! D22 D(8,7,13,14) -46.1172 -DE/DX = 0.0 ! ! D23 D(8,7,13,15) 69.4034 -DE/DX = 0.0 ! ! D24 D(8,7,13,16) -169.8718 -DE/DX = 0.0 ! ! D25 D(10,9,11,12) 0.0011 -DE/DX = 0.0 ! ! D26 D(10,9,11,19) -151.7247 -DE/DX = 0.0 ! ! D27 D(20,9,11,12) 151.725 -DE/DX = 0.0 ! ! D28 D(20,9,11,19) -0.0007 -DE/DX = 0.0 ! ! D29 D(10,9,20,21) 153.9637 -DE/DX = 0.0 ! ! D30 D(10,9,20,23) -25.4576 -DE/DX = 0.0 ! ! D31 D(11,9,20,21) 0.3216 -DE/DX = 0.0 ! ! D32 D(11,9,20,23) -179.0997 -DE/DX = 0.0 ! ! D33 D(9,11,19,21) -0.3204 -DE/DX = 0.0 ! ! D34 D(9,11,19,22) 179.1026 -DE/DX = 0.0 ! ! D35 D(12,11,19,21) -153.9636 -DE/DX = 0.0 ! ! D36 D(12,11,19,22) 25.4595 -DE/DX = 0.0 ! ! D37 D(7,13,16,5) 0.0079 -DE/DX = 0.0 ! ! D38 D(7,13,16,17) 123.8384 -DE/DX = 0.0 ! ! D39 D(7,13,16,18) -119.7995 -DE/DX = 0.0 ! ! D40 D(14,13,16,5) -123.822 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) 0.0085 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.3706 -DE/DX = 0.0 ! ! D43 D(15,13,16,5) 119.816 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.3534 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 0.0086 -DE/DX = 0.0 ! ! D46 D(11,19,21,20) 0.5218 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) -179.0216 -DE/DX = 0.0 ! ! D48 D(9,20,21,19) -0.5222 -DE/DX = 0.0 ! ! D49 D(23,20,21,19) 179.0198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361062 -0.680887 -0.599686 2 1 0 2.984096 -1.227269 -1.324018 3 6 0 2.358631 0.716250 -0.583620 4 1 0 2.979708 1.281312 -1.295187 5 6 0 1.409178 1.364220 0.203333 6 1 0 1.261650 2.452170 0.104427 7 6 0 1.413878 -1.350088 0.172084 8 1 0 1.270138 -2.435980 0.048159 9 6 0 -0.325386 -0.687400 -0.928734 10 1 0 -0.938100 -1.340459 -0.302199 11 6 0 -0.327849 0.721004 -0.912427 12 1 0 -0.942812 1.357226 -0.270947 13 6 0 0.968978 -0.770001 1.471017 14 1 0 -0.050151 -1.157661 1.737334 15 1 0 1.671056 -1.146107 2.267104 16 6 0 0.966440 0.752853 1.488585 17 1 0 -0.053921 1.130871 1.763885 18 1 0 1.667413 1.112832 2.293058 19 6 0 0.059068 1.172876 -2.277609 20 6 0 0.063037 -1.106182 -2.304003 21 8 0 0.293773 0.042962 -3.085948 22 8 0 0.198932 2.259300 -2.815968 23 8 0 0.206629 -2.179351 -2.867385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100619 0.000000 3 C 1.397231 2.171788 0.000000 4 H 2.171789 2.508751 1.100618 0.000000 5 C 2.394449 3.395436 1.393062 2.172326 0.000000 6 H 3.394190 4.306454 2.165686 2.506303 1.102353 7 C 1.393060 2.172323 2.394451 3.395434 2.714492 8 H 2.165680 2.506292 3.394188 4.306445 3.805908 9 C 2.706533 3.376445 3.048488 3.864422 2.915379 10 H 3.377574 4.054695 3.895855 4.817565 3.616707 11 C 3.048499 3.864473 2.706531 3.376445 2.162386 12 H 3.895838 4.817590 3.377593 4.054749 2.399343 13 C 2.496729 3.475920 2.891645 3.987833 2.521051 14 H 3.391596 4.310844 3.834136 4.932020 3.292823 15 H 2.985134 3.824502 3.473868 4.504981 3.260287 16 C 2.891618 3.987800 2.496711 3.475903 1.490523 17 H 3.834199 4.932091 3.391622 4.310854 2.151844 18 H 3.473693 4.504771 2.985018 3.824396 2.120573 19 C 3.398682 3.902028 2.892420 3.083350 2.830986 20 C 2.892489 3.083443 3.398636 3.901898 3.768517 21 O 3.313478 3.457705 3.313397 3.457540 3.716077 22 O 4.269825 4.705233 3.468239 3.316919 3.373729 23 O 3.468348 3.317042 4.269801 4.705100 4.840696 6 7 8 9 10 6 H 0.000000 7 C 3.805905 0.000000 8 H 4.888481 1.102352 0.000000 9 C 3.666470 2.162405 2.560772 0.000000 10 H 4.403212 2.399342 2.489827 1.092909 0.000000 11 C 2.560749 2.915338 3.666447 1.408500 2.234818 12 H 2.489871 3.616602 4.403111 2.234813 2.697870 13 C 3.512209 1.490525 2.211495 2.727821 2.665833 14 H 4.173498 2.151840 2.496112 2.721179 2.231942 15 H 4.218101 2.120579 2.597734 3.795994 3.666986 16 C 2.211497 2.521058 3.512223 3.096219 3.349050 17 H 2.496069 3.292935 4.173641 3.260368 3.340351 18 H 2.597801 3.260181 4.217993 4.194285 4.420712 19 C 2.959205 3.768535 4.460912 2.329784 3.348648 20 C 4.460838 2.831125 2.959413 1.489167 2.250418 21 O 4.113340 3.716180 4.113523 2.360161 3.343744 22 O 3.113724 4.840685 5.603246 3.538305 4.535432 23 O 5.603189 3.373945 3.114051 2.503463 2.931608 11 12 13 14 15 11 C 0.000000 12 H 1.092911 0.000000 13 C 3.096071 3.348801 0.000000 14 H 3.260020 3.339864 1.122420 0.000000 15 H 4.194179 4.420484 1.126110 1.800929 0.000000 16 C 2.727829 2.665794 1.522957 2.178393 2.169936 17 H 2.721337 2.232018 2.178396 2.288689 2.900587 18 H 3.796015 3.667031 2.169936 2.900689 2.259091 19 C 1.489166 2.250431 4.319132 4.643608 5.350757 20 C 2.329782 3.348646 3.896733 4.043249 4.845858 21 O 2.360159 3.343750 4.677899 4.982352 5.653845 22 O 2.503462 2.931629 5.305457 5.698265 6.292978 23 O 3.538303 4.535425 4.624844 4.723688 5.438302 16 17 18 19 20 16 C 0.000000 17 H 1.122419 0.000000 18 H 1.126111 1.800928 0.000000 19 C 3.896660 4.043291 4.845758 0.000000 20 C 4.319244 4.643899 5.350796 2.279215 0.000000 21 O 4.677903 4.982501 5.653779 1.408973 1.408974 22 O 4.624676 4.723594 5.438104 1.220536 3.406911 23 O 5.305620 5.698607 6.293054 3.406910 1.220537 21 22 23 21 O 0.000000 22 O 2.234735 0.000000 23 O 2.234734 4.438955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846332 -0.698677 1.436100 2 1 0 -0.349350 -1.254456 2.245717 3 6 0 -0.846303 0.698554 1.436118 4 1 0 -0.349275 1.254294 2.245734 5 6 0 -1.303494 1.357207 0.296920 6 1 0 -1.153332 2.444200 0.191672 7 6 0 -1.303509 -1.357286 0.296872 8 1 0 -1.153373 -2.444281 0.191607 9 6 0 0.277409 -0.704289 -1.026113 10 1 0 -0.141991 -1.349015 -1.802568 11 6 0 0.277336 0.704211 -1.026139 12 1 0 -0.142150 1.348855 -1.802618 13 6 0 -2.401676 -0.761494 -0.515979 14 1 0 -2.352317 -1.144280 -1.569956 15 1 0 -3.376305 -1.129628 -0.088545 16 6 0 -2.401731 0.761463 -0.515868 17 1 0 -2.352557 1.144409 -1.569794 18 1 0 -3.376323 1.129463 -0.088234 19 6 0 1.466943 1.139647 -0.243294 20 6 0 1.467073 -1.139568 -0.243265 21 8 0 2.155014 0.000085 0.218401 22 8 0 1.949398 2.219549 0.057964 23 8 0 1.949673 -2.219406 0.057993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578320 0.8580547 0.6509458 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55308 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87037 Alpha occ. eigenvalues -- -0.83208 -0.81044 -0.68082 -0.66071 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36846 -0.34507 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14627 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150316 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150314 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847289 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861274 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206903 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826737 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206897 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826736 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140042 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900623 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678936 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678936 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258719 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265220 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265216 Mulliken atomic charges: 1 1 C -0.150316 2 H 0.152708 3 C -0.150314 4 H 0.152711 5 C -0.083413 6 H 0.138726 7 C -0.083405 8 H 0.138723 9 C -0.206903 10 H 0.173263 11 C -0.206897 12 H 0.173264 13 C -0.140042 14 H 0.090104 15 H 0.099378 16 C -0.140042 17 H 0.090105 18 H 0.099377 19 C 0.321064 20 C 0.321064 21 O -0.258719 22 O -0.265220 23 O -0.265216 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002393 2 H 0.000000 3 C 0.002396 4 H 0.000000 5 C 0.055314 6 H 0.000000 7 C 0.055318 8 H 0.000000 9 C -0.033640 10 H 0.000000 11 C -0.033633 12 H 0.000000 13 C 0.049439 14 H 0.000000 15 H 0.000000 16 C 0.049440 17 H 0.000000 18 H 0.000000 19 C 0.321064 20 C 0.321064 21 O -0.258719 22 O -0.265220 23 O -0.265216 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|22-Mar-2011|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||DielsAlder_fragment1Opt(toEND O)_Opt_ENDOTS(method1)||0,1|C,2.3610620563,-0.6808865061,-0.5996863152 |H,2.9840957451,-1.2272691158,-1.3240179666|C,2.3586305982,0.716249872 7,-0.5836198015|H,2.9797078829,1.2813118915,-1.2951874881|C,1.40917835 21,1.3642204671,0.2033334442|H,1.2616498895,2.4521699221,0.1044274442| C,1.4138784065,-1.3500877161,0.1720841699|H,1.2701384941,-2.4359799869 ,0.0481592337|C,-0.3253860887,-0.6873995309,-0.9287337086|H,-0.9381003 323,-1.3404588029,-0.3021988922|C,-0.3278487703,0.7210036664,-0.912426 6737|H,-0.9428115724,1.3572257252,-0.2709466471|C,0.9689776671,-0.7700 008132,1.4710173066|H,-0.0501508265,-1.1576608968,1.7373337795|H,1.671 0563496,-1.1461067258,2.2671039526|C,0.9664401024,0.7528527044,1.48858 46477|H,-0.0539211976,1.1308709379,1.7638852667|H,1.6674132223,1.11283 2335,2.2930575472|C,0.0590677256,1.1728763159,-2.2776085251|C,0.063036 8254,-1.1061820616,-2.3040030989|O,0.2937729434,0.0429618052,-3.085948 0987|O,0.1989315758,2.2592999157,-2.8159681596|O,0.2066285916,-2.17935 0863,-2.867385487||Version=IA32W-G03RevE.01|State=1-A|HF=-0.0515943|RM SD=0.000e+000|RMSF=2.471e-006|Thermal=0.|Dipole=-0.0282874,-0.0281245, 2.426082|PG=C01 [X(C10H10O3)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 15:24:16 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; --------------------------------------------------- DielsAlder_fragment1Opt(toENDO)_Opt_ENDOTS(method1) --------------------------------------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\DielsAlder_fragment1Opt(toENDO)_Opt_ENDOTS(method1).chk Charge = 0 Multiplicity = 1 C,0,2.3610620563,-0.6808865061,-0.5996863152 H,0,2.9840957451,-1.2272691158,-1.3240179666 C,0,2.3586305982,0.7162498727,-0.5836198015 H,0,2.9797078829,1.2813118915,-1.2951874881 C,0,1.4091783521,1.3642204671,0.2033334442 H,0,1.2616498895,2.4521699221,0.1044274442 C,0,1.4138784065,-1.3500877161,0.1720841699 H,0,1.2701384941,-2.4359799869,0.0481592337 C,0,-0.3253860887,-0.6873995309,-0.9287337086 H,0,-0.9381003323,-1.3404588029,-0.3021988922 C,0,-0.3278487703,0.7210036664,-0.9124266737 H,0,-0.9428115724,1.3572257252,-0.2709466471 C,0,0.9689776671,-0.7700008132,1.4710173066 H,0,-0.0501508265,-1.1576608968,1.7373337795 H,0,1.6710563496,-1.1461067258,2.2671039526 C,0,0.9664401024,0.7528527044,1.4885846477 H,0,-0.0539211976,1.1308709379,1.7638852667 H,0,1.6674132223,1.112832335,2.2930575472 C,0,0.0590677256,1.1728763159,-2.2776085251 C,0,0.0630368254,-1.1061820616,-2.3040030989 O,0,0.2937729434,0.0429618052,-3.0859480987 O,0,0.1989315758,2.2592999157,-2.8159681596 O,0,0.2066285916,-2.179350863,-2.867385487 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3931 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.7065 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.8925 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.7065 calculate D2E/DX2 analytically ! ! R9 R(3,19) 2.8924 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R11 R(5,11) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(5,12) 2.3993 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(5,19) 2.831 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.5607 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,9) 2.1624 calculate D2E/DX2 analytically ! ! R18 R(7,10) 2.3993 calculate D2E/DX2 analytically ! ! R19 R(7,13) 1.4905 calculate D2E/DX2 analytically ! ! R20 R(7,20) 2.8311 calculate D2E/DX2 analytically ! ! R21 R(8,9) 2.5608 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R24 R(9,13) 2.7278 calculate D2E/DX2 analytically ! ! R25 R(9,14) 2.7212 calculate D2E/DX2 analytically ! ! R26 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R27 R(10,13) 2.6658 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R29 R(11,16) 2.7278 calculate D2E/DX2 analytically ! ! R30 R(11,17) 2.7213 calculate D2E/DX2 analytically ! ! R31 R(11,19) 1.4892 calculate D2E/DX2 analytically ! ! R32 R(12,16) 2.6658 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R35 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R38 R(19,21) 1.409 calculate D2E/DX2 analytically ! ! R39 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R40 R(20,21) 1.409 calculate D2E/DX2 analytically ! ! R41 R(20,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3281 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7316 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 118.2159 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3283 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.2157 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.7318 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 119.973 calculate D2E/DX2 analytically ! ! A8 A(3,5,16) 119.9187 calculate D2E/DX2 analytically ! ! A9 A(6,5,16) 116.2587 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 119.9727 calculate D2E/DX2 analytically ! ! A11 A(1,7,13) 119.9201 calculate D2E/DX2 analytically ! ! A12 A(8,7,13) 116.2584 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 126.1488 calculate D2E/DX2 analytically ! ! A14 A(10,9,20) 120.5051 calculate D2E/DX2 analytically ! ! A15 A(11,9,20) 106.9986 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 126.1481 calculate D2E/DX2 analytically ! ! A17 A(9,11,19) 106.9988 calculate D2E/DX2 analytically ! ! A18 A(12,11,19) 120.5063 calculate D2E/DX2 analytically ! ! A19 A(7,13,14) 110.0825 calculate D2E/DX2 analytically ! ! A20 A(7,13,15) 107.4571 calculate D2E/DX2 analytically ! ! A21 A(7,13,16) 113.5598 calculate D2E/DX2 analytically ! ! A22 A(14,13,15) 106.439 calculate D2E/DX2 analytically ! ! A23 A(14,13,16) 109.9442 calculate D2E/DX2 analytically ! ! A24 A(15,13,16) 109.0776 calculate D2E/DX2 analytically ! ! A25 A(5,16,13) 113.5595 calculate D2E/DX2 analytically ! ! A26 A(5,16,17) 110.0831 calculate D2E/DX2 analytically ! ! A27 A(5,16,18) 107.4567 calculate D2E/DX2 analytically ! ! A28 A(13,16,17) 109.9445 calculate D2E/DX2 analytically ! ! A29 A(13,16,18) 109.0776 calculate D2E/DX2 analytically ! ! A30 A(17,16,18) 106.439 calculate D2E/DX2 analytically ! ! A31 A(11,19,21) 109.019 calculate D2E/DX2 analytically ! ! A32 A(11,19,22) 134.7676 calculate D2E/DX2 analytically ! ! A33 A(21,19,22) 116.2112 calculate D2E/DX2 analytically ! ! A34 A(9,20,21) 109.0191 calculate D2E/DX2 analytically ! ! A35 A(9,20,23) 134.7676 calculate D2E/DX2 analytically ! ! A36 A(21,20,23) 116.2111 calculate D2E/DX2 analytically ! ! A37 A(19,21,20) 107.9617 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0017 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 170.3234 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -170.3197 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -1.0574 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,13) 156.0374 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 169.2233 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,13) -33.6819 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -169.2239 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,16) 33.683 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 1.0571 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,16) -156.0359 calculate D2E/DX2 analytically ! ! D13 D(3,5,16,13) -32.2229 calculate D2E/DX2 analytically ! ! D14 D(3,5,16,17) -155.978 calculate D2E/DX2 analytically ! ! D15 D(3,5,16,18) 88.5014 calculate D2E/DX2 analytically ! ! D16 D(6,5,16,13) 169.8619 calculate D2E/DX2 analytically ! ! D17 D(6,5,16,17) 46.1068 calculate D2E/DX2 analytically ! ! D18 D(6,5,16,18) -69.4138 calculate D2E/DX2 analytically ! ! D19 D(1,7,13,14) 155.9659 calculate D2E/DX2 analytically ! ! D20 D(1,7,13,15) -88.5135 calculate D2E/DX2 analytically ! ! D21 D(1,7,13,16) 32.2113 calculate D2E/DX2 analytically ! ! D22 D(8,7,13,14) -46.1172 calculate D2E/DX2 analytically ! ! D23 D(8,7,13,15) 69.4034 calculate D2E/DX2 analytically ! ! D24 D(8,7,13,16) -169.8718 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,12) 0.0011 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,19) -151.7247 calculate D2E/DX2 analytically ! ! D27 D(20,9,11,12) 151.725 calculate D2E/DX2 analytically ! ! D28 D(20,9,11,19) -0.0007 calculate D2E/DX2 analytically ! ! D29 D(10,9,20,21) 153.9637 calculate D2E/DX2 analytically ! ! D30 D(10,9,20,23) -25.4576 calculate D2E/DX2 analytically ! ! D31 D(11,9,20,21) 0.3216 calculate D2E/DX2 analytically ! ! D32 D(11,9,20,23) -179.0997 calculate D2E/DX2 analytically ! ! D33 D(9,11,19,21) -0.3204 calculate D2E/DX2 analytically ! ! D34 D(9,11,19,22) 179.1026 calculate D2E/DX2 analytically ! ! D35 D(12,11,19,21) -153.9636 calculate D2E/DX2 analytically ! ! D36 D(12,11,19,22) 25.4595 calculate D2E/DX2 analytically ! ! D37 D(7,13,16,5) 0.0079 calculate D2E/DX2 analytically ! ! D38 D(7,13,16,17) 123.8384 calculate D2E/DX2 analytically ! ! D39 D(7,13,16,18) -119.7995 calculate D2E/DX2 analytically ! ! D40 D(14,13,16,5) -123.822 calculate D2E/DX2 analytically ! ! D41 D(14,13,16,17) 0.0085 calculate D2E/DX2 analytically ! ! D42 D(14,13,16,18) 116.3706 calculate D2E/DX2 analytically ! ! D43 D(15,13,16,5) 119.816 calculate D2E/DX2 analytically ! ! D44 D(15,13,16,17) -116.3534 calculate D2E/DX2 analytically ! ! D45 D(15,13,16,18) 0.0086 calculate D2E/DX2 analytically ! ! D46 D(11,19,21,20) 0.5218 calculate D2E/DX2 analytically ! ! D47 D(22,19,21,20) -179.0216 calculate D2E/DX2 analytically ! ! D48 D(9,20,21,19) -0.5222 calculate D2E/DX2 analytically ! ! D49 D(23,20,21,19) 179.0198 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 2.361062 -0.680887 -0.599686 2 1 0 2.984096 -1.227269 -1.324018 3 6 0 2.358631 0.716250 -0.583620 4 1 0 2.979708 1.281312 -1.295187 5 6 0 1.409178 1.364220 0.203333 6 1 0 1.261650 2.452170 0.104427 7 6 0 1.413878 -1.350088 0.172084 8 1 0 1.270138 -2.435980 0.048159 9 6 0 -0.325386 -0.687400 -0.928734 10 1 0 -0.938100 -1.340459 -0.302199 11 6 0 -0.327849 0.721004 -0.912427 12 1 0 -0.942812 1.357226 -0.270947 13 6 0 0.968978 -0.770001 1.471017 14 1 0 -0.050151 -1.157661 1.737334 15 1 0 1.671056 -1.146107 2.267104 16 6 0 0.966440 0.752853 1.488585 17 1 0 -0.053921 1.130871 1.763885 18 1 0 1.667413 1.112832 2.293058 19 6 0 0.059068 1.172876 -2.277609 20 6 0 0.063037 -1.106182 -2.304003 21 8 0 0.293773 0.042962 -3.085948 22 8 0 0.198932 2.259300 -2.815968 23 8 0 0.206629 -2.179351 -2.867385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100619 0.000000 3 C 1.397231 2.171788 0.000000 4 H 2.171789 2.508751 1.100618 0.000000 5 C 2.394449 3.395436 1.393062 2.172326 0.000000 6 H 3.394190 4.306454 2.165686 2.506303 1.102353 7 C 1.393060 2.172323 2.394451 3.395434 2.714492 8 H 2.165680 2.506292 3.394188 4.306445 3.805908 9 C 2.706533 3.376445 3.048488 3.864422 2.915379 10 H 3.377574 4.054695 3.895855 4.817565 3.616707 11 C 3.048499 3.864473 2.706531 3.376445 2.162386 12 H 3.895838 4.817590 3.377593 4.054749 2.399343 13 C 2.496729 3.475920 2.891645 3.987833 2.521051 14 H 3.391596 4.310844 3.834136 4.932020 3.292823 15 H 2.985134 3.824502 3.473868 4.504981 3.260287 16 C 2.891618 3.987800 2.496711 3.475903 1.490523 17 H 3.834199 4.932091 3.391622 4.310854 2.151844 18 H 3.473693 4.504771 2.985018 3.824396 2.120573 19 C 3.398682 3.902028 2.892420 3.083350 2.830986 20 C 2.892489 3.083443 3.398636 3.901898 3.768517 21 O 3.313478 3.457705 3.313397 3.457540 3.716077 22 O 4.269825 4.705233 3.468239 3.316919 3.373729 23 O 3.468348 3.317042 4.269801 4.705100 4.840696 6 7 8 9 10 6 H 0.000000 7 C 3.805905 0.000000 8 H 4.888481 1.102352 0.000000 9 C 3.666470 2.162405 2.560772 0.000000 10 H 4.403212 2.399342 2.489827 1.092909 0.000000 11 C 2.560749 2.915338 3.666447 1.408500 2.234818 12 H 2.489871 3.616602 4.403111 2.234813 2.697870 13 C 3.512209 1.490525 2.211495 2.727821 2.665833 14 H 4.173498 2.151840 2.496112 2.721179 2.231942 15 H 4.218101 2.120579 2.597734 3.795994 3.666986 16 C 2.211497 2.521058 3.512223 3.096219 3.349050 17 H 2.496069 3.292935 4.173641 3.260368 3.340351 18 H 2.597801 3.260181 4.217993 4.194285 4.420712 19 C 2.959205 3.768535 4.460912 2.329784 3.348648 20 C 4.460838 2.831125 2.959413 1.489167 2.250418 21 O 4.113340 3.716180 4.113523 2.360161 3.343744 22 O 3.113724 4.840685 5.603246 3.538305 4.535432 23 O 5.603189 3.373945 3.114051 2.503463 2.931608 11 12 13 14 15 11 C 0.000000 12 H 1.092911 0.000000 13 C 3.096071 3.348801 0.000000 14 H 3.260020 3.339864 1.122420 0.000000 15 H 4.194179 4.420484 1.126110 1.800929 0.000000 16 C 2.727829 2.665794 1.522957 2.178393 2.169936 17 H 2.721337 2.232018 2.178396 2.288689 2.900587 18 H 3.796015 3.667031 2.169936 2.900689 2.259091 19 C 1.489166 2.250431 4.319132 4.643608 5.350757 20 C 2.329782 3.348646 3.896733 4.043249 4.845858 21 O 2.360159 3.343750 4.677899 4.982352 5.653845 22 O 2.503462 2.931629 5.305457 5.698265 6.292978 23 O 3.538303 4.535425 4.624844 4.723688 5.438302 16 17 18 19 20 16 C 0.000000 17 H 1.122419 0.000000 18 H 1.126111 1.800928 0.000000 19 C 3.896660 4.043291 4.845758 0.000000 20 C 4.319244 4.643899 5.350796 2.279215 0.000000 21 O 4.677903 4.982501 5.653779 1.408973 1.408974 22 O 4.624676 4.723594 5.438104 1.220536 3.406911 23 O 5.305620 5.698607 6.293054 3.406910 1.220537 21 22 23 21 O 0.000000 22 O 2.234735 0.000000 23 O 2.234734 4.438955 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846332 -0.698677 1.436100 2 1 0 -0.349350 -1.254456 2.245717 3 6 0 -0.846303 0.698554 1.436118 4 1 0 -0.349275 1.254294 2.245734 5 6 0 -1.303494 1.357207 0.296920 6 1 0 -1.153332 2.444200 0.191672 7 6 0 -1.303509 -1.357286 0.296872 8 1 0 -1.153373 -2.444281 0.191607 9 6 0 0.277409 -0.704289 -1.026113 10 1 0 -0.141991 -1.349015 -1.802568 11 6 0 0.277336 0.704211 -1.026139 12 1 0 -0.142150 1.348855 -1.802618 13 6 0 -2.401676 -0.761494 -0.515979 14 1 0 -2.352317 -1.144280 -1.569956 15 1 0 -3.376305 -1.129628 -0.088545 16 6 0 -2.401731 0.761463 -0.515868 17 1 0 -2.352557 1.144409 -1.569794 18 1 0 -3.376323 1.129463 -0.088234 19 6 0 1.466943 1.139647 -0.243294 20 6 0 1.467073 -1.139568 -0.243265 21 8 0 2.155014 0.000085 0.218401 22 8 0 1.949398 2.219549 0.057964 23 8 0 1.949673 -2.219406 0.057993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578320 0.8580547 0.6509458 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 422.5694893582 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\DielsAlder_fragment1Opt(toEND O)_Opt_ENDOTS(method1).chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.484458 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424742 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306299 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442579 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403447 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403803 Diff=-0.356D-03 RMSDP= 0.115D-03. It= 7 PL= 0.392D-04 DiagD=F ESCF= -1.404017 Diff=-0.214D-03 RMSDP= 0.144D-04. It= 8 PL= 0.272D-04 DiagD=F ESCF= -1.403921 Diff= 0.959D-04 RMSDP= 0.104D-04. It= 9 PL= 0.180D-04 DiagD=F ESCF= -1.403923 Diff=-0.176D-05 RMSDP= 0.174D-04. It= 10 PL= 0.672D-05 DiagD=F ESCF= -1.403926 Diff=-0.331D-05 RMSDP= 0.343D-05. It= 11 PL= 0.551D-05 DiagD=F ESCF= -1.403925 Diff= 0.136D-05 RMSDP= 0.259D-05. 3-point extrapolation. It= 12 PL= 0.410D-05 DiagD=F ESCF= -1.403925 Diff=-0.106D-06 RMSDP= 0.732D-05. It= 13 PL= 0.173D-04 DiagD=F ESCF= -1.403925 Diff=-0.382D-07 RMSDP= 0.293D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -1.403925 Diff= 0.780D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403925 Diff=-0.772D-07 RMSDP= 0.698D-05. It= 16 PL= 0.332D-06 DiagD=F ESCF= -1.403925 Diff=-0.436D-06 RMSDP= 0.619D-07. It= 17 PL= 0.169D-06 DiagD=F ESCF= -1.403925 Diff= 0.334D-06 RMSDP= 0.451D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 58 Difference= 1.6768625184D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.1630562166D-04 Energy= -0.051594301110 NIter= 18. Dipole moment= -2.304769 -0.000119 -0.758608 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55308 -1.45886 -1.44119 -1.36634 -1.22980 Alpha occ. eigenvalues -- -1.19315 -1.18296 -0.97001 -0.89297 -0.87037 Alpha occ. eigenvalues -- -0.83208 -0.81044 -0.68082 -0.66071 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62924 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54050 -0.52975 -0.52507 Alpha occ. eigenvalues -- -0.48000 -0.47291 -0.45830 -0.45292 -0.44565 Alpha occ. eigenvalues -- -0.42903 -0.42340 -0.36846 -0.34507 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06916 0.09393 0.10661 0.11414 0.11630 Alpha virt. eigenvalues -- 0.11752 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14627 0.15075 0.15205 0.15539 Alpha virt. eigenvalues -- 0.15826 0.16196 0.17500 0.18342 0.19148 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150316 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847292 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150314 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847290 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861274 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206902 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826737 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206897 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826736 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140042 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900622 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909895 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900623 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678935 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678936 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258719 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265220 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265216 Mulliken atomic charges: 1 1 C -0.150316 2 H 0.152708 3 C -0.150314 4 H 0.152710 5 C -0.083413 6 H 0.138726 7 C -0.083405 8 H 0.138723 9 C -0.206902 10 H 0.173263 11 C -0.206897 12 H 0.173264 13 C -0.140042 14 H 0.090103 15 H 0.099378 16 C -0.140042 17 H 0.090105 18 H 0.099377 19 C 0.321065 20 C 0.321064 21 O -0.258719 22 O -0.265220 23 O -0.265216 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002393 2 H 0.000000 3 C 0.002396 4 H 0.000000 5 C 0.055313 6 H 0.000000 7 C 0.055317 8 H 0.000000 9 C -0.033639 10 H 0.000000 11 C -0.033633 12 H 0.000000 13 C 0.049439 14 H 0.000000 15 H 0.000000 16 C 0.049440 17 H 0.000000 18 H 0.000000 19 C 0.321065 20 C 0.321064 21 O -0.258719 22 O -0.265220 23 O -0.265216 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.188984 2 H 0.147451 3 C -0.188964 4 H 0.147452 5 C -0.066344 6 H 0.098163 7 C -0.066323 8 H 0.098158 9 C -0.150851 10 H 0.116828 11 C -0.150834 12 H 0.116827 13 C -0.041907 14 H 0.036093 15 H 0.050511 16 C -0.041899 17 H 0.036097 18 H 0.050508 19 C 1.115126 20 C 1.115144 21 O -0.809938 22 O -0.710944 23 O -0.710953 Sum of APT charges= 0.00042 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041533 2 H 0.000000 3 C -0.041512 4 H 0.000000 5 C 0.031818 6 H 0.000000 7 C 0.031835 8 H 0.000000 9 C -0.034023 10 H 0.000000 11 C -0.034008 12 H 0.000000 13 C 0.044697 14 H 0.000000 15 H 0.000000 16 C 0.044706 17 H 0.000000 18 H 0.000000 19 C 1.115126 20 C 1.115144 21 O -0.809938 22 O -0.710944 23 O -0.710953 Sum of APT charges= 0.00042 Full mass-weighted force constant matrix: Low frequencies --- -805.7092 -5.0554 -3.9966 -2.3267 -0.0039 0.1192 Low frequencies --- 0.1570 62.2883 111.6255 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5086022 23.6539494 8.9872523 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 -- -805.7092 62.2882 111.6255 Red. masses -- 6.6975 4.3306 6.7986 Frc consts -- 2.5616 0.0099 0.0499 IR Inten -- 71.3151 1.5368 3.4279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 2 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 3 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 4 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 5 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 6 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 7 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 8 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 10 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 11 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 12 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 13 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 15 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 16 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 17 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 0.00 0.06 18 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.20 0.01 0.15 23 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.21 -0.01 0.15 4 5 6 A A A Frequencies -- 113.5042 166.2102 188.1374 Red. masses -- 7.1885 15.5288 2.2235 Frc consts -- 0.0546 0.2528 0.0464 IR Inten -- 0.2317 0.9950 0.4179 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 2 1 -0.15 0.08 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 3 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 4 1 0.15 0.08 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 5 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.02 6 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 7 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.02 8 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 11 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 12 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 13 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 15 1 -0.07 0.16 -0.11 0.01 0.00 0.04 -0.11 0.24 0.37 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 18 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 21 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 23 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 7 8 9 A A A Frequencies -- 221.7499 241.4661 340.2879 Red. masses -- 4.0736 3.2254 3.0425 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6999 0.6204 0.4187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 2 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 3 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 4 1 -0.24 0.00 0.26 0.24 0.00 -0.17 0.31 0.00 -0.14 5 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 6 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 7 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 8 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 9 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 11 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 12 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 13 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 15 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.33 16 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 17 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 18 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 -0.03 0.00 -0.33 19 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 20 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 21 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 23 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 10 11 12 A A A Frequencies -- 392.3160 447.5527 492.3313 Red. masses -- 10.8555 7.7063 2.1125 Frc consts -- 0.9844 0.9095 0.3017 IR Inten -- 18.5129 0.2206 0.3129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.03 0.03 0.02 0.00 0.17 0.01 -0.08 2 1 -0.07 0.00 -0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 3 6 -0.04 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 4 1 -0.07 0.00 -0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 5 6 0.03 -0.01 -0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 6 1 0.10 -0.02 -0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 7 6 0.03 0.01 -0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 8 1 0.10 0.02 -0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 9 6 0.17 0.02 0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 10 1 0.20 -0.01 0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 11 6 0.17 -0.02 0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 12 1 0.20 0.01 0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 13 6 -0.05 0.00 0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 14 1 -0.17 -0.01 0.05 0.03 0.01 0.04 0.14 0.04 -0.02 15 1 0.01 0.00 0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 16 6 -0.05 0.00 0.05 0.00 0.04 -0.03 0.01 0.01 0.01 17 1 -0.17 0.01 0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 18 1 0.01 0.00 0.18 0.02 0.08 -0.01 0.09 0.01 0.19 19 6 0.14 -0.01 0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 20 6 0.14 0.01 0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 21 8 0.25 0.00 0.15 0.00 -0.07 0.00 0.00 0.01 0.00 22 8 -0.32 0.28 -0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 23 8 -0.32 -0.28 -0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6586 583.2042 600.5503 Red. masses -- 6.4125 5.5395 5.4337 Frc consts -- 1.1415 1.1101 1.1546 IR Inten -- 11.9093 0.8335 0.8035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 2 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 0.00 3 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 4 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 5 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 6 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 7 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 8 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 11 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 12 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 13 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 14 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 16 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 17 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 18 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 21 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 22 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 23 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 677.7651 698.3032 732.2115 Red. masses -- 7.2736 12.1305 5.8989 Frc consts -- 1.9686 3.4851 1.8633 IR Inten -- 6.6454 1.3810 5.9602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 2 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 3 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 4 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 5 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 6 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 7 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 8 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 9 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 10 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 11 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 12 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 13 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 16 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 18 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 21 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 22 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 23 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 19 20 21 A A A Frequencies -- 773.3119 800.2608 801.7169 Red. masses -- 6.3615 1.2572 1.1400 Frc consts -- 2.2414 0.4744 0.4317 IR Inten -- 2.3053 1.4675 62.0454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 2 1 0.04 -0.03 -0.01 -0.13 0.01 0.07 0.40 0.06 -0.22 3 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 4 1 -0.04 -0.03 0.01 -0.13 -0.01 0.07 0.40 -0.06 -0.22 5 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 -0.01 6 1 -0.13 0.05 0.12 -0.08 0.05 0.04 0.39 -0.08 -0.27 7 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 8 1 0.13 0.05 -0.12 -0.08 -0.05 0.04 0.39 0.08 -0.27 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.02 10 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.05 11 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.02 12 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.05 13 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 14 1 0.03 0.00 -0.01 0.35 0.25 -0.02 0.13 0.08 -0.01 15 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.33 -0.03 -0.08 -0.13 16 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 17 1 -0.03 0.00 0.01 0.35 -0.25 -0.02 0.13 -0.08 -0.01 18 1 0.04 -0.01 0.06 -0.11 0.24 -0.33 -0.03 0.08 -0.13 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6934 895.6388 973.8770 Red. masses -- 1.5263 1.1394 1.5916 Frc consts -- 0.6959 0.5385 0.8894 IR Inten -- 1.6669 15.6980 0.1928 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 2 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 3 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 4 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 5 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.07 0.01 6 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 7 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.07 -0.01 8 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.31 0.01 0.14 9 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 10 1 -0.02 0.06 0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 11 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 12 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 13 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 14 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 15 1 0.15 0.02 0.20 0.01 0.11 0.09 -0.12 -0.03 -0.14 16 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 17 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 18 1 -0.15 0.02 -0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 19 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 20 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.6294 982.6838 995.0201 Red. masses -- 1.3116 1.4252 1.9054 Frc consts -- 0.7431 0.8109 1.1114 IR Inten -- 1.7892 6.1701 0.0606 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.11 0.02 -0.06 0.04 -0.06 0.08 2 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 3 6 0.05 0.00 0.00 -0.11 0.02 0.06 -0.04 -0.06 -0.08 4 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 5 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 6 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 0.27 0.06 -0.14 7 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 8 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.27 0.06 0.14 9 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 10 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 11 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 12 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 13 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 14 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 15 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 16 6 -0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 -0.04 0.08 17 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 18 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.8367 1060.3585 1071.5978 Red. masses -- 2.1769 1.6495 1.9826 Frc consts -- 1.4380 1.0927 1.3414 IR Inten -- 1.7651 2.2272 7.0122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 -0.02 0.00 0.00 2 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 3 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 4 1 -0.09 0.16 -0.08 0.03 -0.20 0.18 -0.03 0.02 0.02 5 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 6 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 7 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 8 1 -0.25 0.09 -0.45 -0.22 -0.01 0.08 -0.04 -0.03 0.04 9 6 0.03 0.01 0.05 0.04 0.02 -0.01 -0.06 -0.03 -0.09 10 1 0.04 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 11 6 0.03 -0.01 0.05 -0.04 0.02 0.01 0.06 -0.03 0.09 12 1 0.04 -0.20 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 13 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.03 0.00 0.04 14 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.10 0.05 0.02 15 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.01 -0.15 16 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 17 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.10 0.05 -0.02 18 1 0.08 -0.17 0.08 0.11 -0.07 0.20 0.09 0.01 0.15 19 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 21 8 -0.03 0.00 -0.01 0.00 -0.05 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0032 1099.5455 1099.6986 Red. masses -- 1.5582 2.4249 1.7794 Frc consts -- 1.0988 1.7273 1.2678 IR Inten -- 5.1865 7.7883 13.9097 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 -0.01 0.00 0.05 2 1 0.02 0.03 0.01 0.00 0.01 0.01 0.14 0.34 0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 4 1 0.02 -0.03 0.01 0.00 -0.02 0.01 -0.14 0.34 -0.19 5 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 6 1 -0.03 0.03 0.16 0.03 0.00 0.06 0.05 -0.11 -0.16 7 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 8 1 -0.03 -0.03 0.16 0.03 0.00 0.06 -0.05 -0.11 0.16 9 6 0.10 0.02 0.06 0.13 -0.01 0.10 0.04 0.02 -0.01 10 1 -0.28 0.55 -0.16 0.43 -0.42 0.28 -0.01 -0.12 0.14 11 6 0.10 -0.02 0.06 0.13 0.01 0.10 -0.04 0.02 0.01 12 1 -0.28 -0.55 -0.16 0.43 0.42 0.28 0.01 -0.12 -0.14 13 6 -0.03 -0.03 -0.02 -0.01 -0.02 -0.01 -0.10 0.01 -0.02 14 1 -0.06 0.05 -0.05 0.01 -0.03 0.00 -0.08 0.25 -0.10 15 1 0.05 -0.19 0.01 0.01 -0.03 0.03 -0.23 0.18 -0.22 16 6 -0.03 0.03 -0.02 -0.01 0.02 -0.01 0.10 0.01 0.02 17 1 -0.06 -0.05 -0.05 0.00 0.03 0.00 0.08 0.25 0.10 18 1 0.05 0.19 0.01 0.01 0.03 0.03 0.23 0.18 0.22 19 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 20 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 21 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 22 8 -0.02 -0.05 -0.02 -0.04 -0.07 -0.02 0.00 0.02 0.00 23 8 -0.02 0.05 -0.02 -0.04 0.07 -0.02 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1165.3981 1170.6483 1181.9627 Red. masses -- 1.2118 1.1505 1.2199 Frc consts -- 0.9696 0.9289 1.0041 IR Inten -- 1.6824 1.5447 0.7352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 2 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.39 0.25 3 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 4 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.39 0.25 5 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 6 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 7 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 8 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 13 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 14 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 15 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 16 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 17 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 18 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.4369 1204.1301 1209.2297 Red. masses -- 1.4187 1.1362 3.1700 Frc consts -- 1.2066 0.9707 2.7310 IR Inten -- 1.1331 29.4207 238.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 2 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.07 3 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 4 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.07 5 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 6 1 0.14 -0.09 0.16 -0.33 0.01 -0.46 -0.18 0.00 -0.30 7 6 -0.03 0.08 0.02 0.01 0.01 0.02 0.02 0.00 0.00 8 1 0.14 0.09 0.16 0.33 0.01 0.46 0.18 0.00 0.30 9 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 10 1 0.07 0.01 -0.04 -0.03 0.07 -0.06 0.33 -0.34 0.16 11 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 12 1 0.07 -0.01 -0.04 0.03 0.07 0.06 -0.33 -0.34 -0.16 13 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 14 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.01 0.13 -0.04 15 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 16 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 17 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.01 0.13 0.04 18 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 19 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 20 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 21 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 40 41 42 A A A Frequencies -- 1240.3927 1306.5689 1335.6022 Red. masses -- 1.1159 2.8548 1.3217 Frc consts -- 1.0116 2.8714 1.3891 IR Inten -- 2.6860 11.1441 0.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 2 1 0.02 0.04 0.04 -0.01 -0.08 -0.05 0.07 0.39 0.22 3 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 4 1 0.02 -0.04 0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 5 6 0.00 0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 0.06 6 1 0.17 0.01 0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 7 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 8 1 0.17 -0.01 0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 9 6 0.02 -0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 10 1 -0.03 0.00 0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 11 6 0.02 0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 12 1 -0.03 0.00 0.02 0.23 0.56 0.17 0.03 0.04 0.01 13 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 -0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 15 1 -0.19 0.35 -0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 16 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 -0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 18 1 -0.19 -0.35 -0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 19 6 0.00 0.00 0.00 0.09 -0.04 0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.09 -0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4334 1391.5859 1403.8993 Red. masses -- 1.1131 8.0346 1.4219 Frc consts -- 1.2697 9.1672 1.6512 IR Inten -- 2.6425 207.4128 10.7117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 2 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 4 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 6 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.09 0.04 0.09 7 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 8 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.09 -0.04 0.09 9 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 10 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 11 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 12 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 13 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 14 1 -0.44 -0.24 0.08 -0.15 -0.06 0.02 0.48 0.12 -0.03 15 1 -0.07 -0.25 -0.41 -0.02 -0.08 -0.14 0.11 0.17 0.42 16 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 17 1 0.44 -0.24 -0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 18 1 0.07 -0.25 0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2980 1441.3642 1480.2204 Red. masses -- 2.1298 2.3176 5.6625 Frc consts -- 2.4887 2.8368 7.3100 IR Inten -- 1.4563 3.1152 98.2511 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 -0.04 -0.14 -0.08 2 1 0.00 -0.07 -0.03 0.03 0.24 0.13 -0.05 -0.06 -0.01 3 6 0.00 0.01 0.00 0.01 -0.05 0.04 -0.04 0.14 -0.08 4 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 -0.05 0.06 -0.01 5 6 0.03 0.05 0.01 0.07 0.08 0.04 0.15 -0.06 0.07 6 1 0.18 0.04 0.16 -0.01 0.07 -0.06 -0.12 -0.01 0.11 7 6 0.03 -0.05 0.01 -0.07 0.08 -0.04 0.15 0.06 0.07 8 1 0.18 -0.04 0.16 0.01 0.07 0.06 -0.12 0.01 0.11 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 0.04 10 1 0.02 -0.01 0.00 0.00 0.01 -0.01 0.43 0.07 0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 0.04 12 1 0.02 0.01 0.00 0.00 0.01 0.01 0.43 -0.07 0.01 13 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 -0.05 0.00 -0.02 14 1 -0.20 -0.38 0.16 -0.26 0.35 -0.10 -0.08 0.10 -0.05 15 1 0.05 -0.34 -0.24 -0.17 0.30 -0.19 -0.13 0.16 -0.09 16 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 -0.05 0.00 -0.02 17 1 -0.20 0.38 0.16 0.26 0.35 0.10 -0.08 -0.10 -0.05 18 1 0.05 0.34 -0.24 0.17 0.30 0.19 -0.13 -0.16 -0.09 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 21 8 0.01 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 0.01 0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1545.0264 1672.6274 1695.3646 Red. masses -- 4.5411 9.5429 8.4367 Frc consts -- 6.3869 15.7300 14.2872 IR Inten -- 2.7851 13.5317 18.2264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 -0.11 0.07 0.43 0.17 0.14 0.19 0.31 2 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 0.04 -0.30 0.00 3 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 -0.14 0.19 -0.31 4 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 -0.04 -0.30 0.00 5 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 0.21 -0.13 0.34 6 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 -0.11 -0.15 -0.08 7 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 -0.21 -0.13 -0.34 8 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 0.11 -0.15 0.08 9 6 0.01 -0.06 0.00 0.01 0.33 -0.03 0.02 0.01 0.00 10 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 -0.05 -0.01 0.04 11 6 0.01 0.06 0.00 0.01 -0.33 -0.03 -0.02 0.01 0.00 12 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 0.05 -0.01 -0.04 13 6 -0.06 0.03 -0.06 0.03 0.01 0.01 0.07 -0.01 0.06 14 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 0.14 -0.05 0.04 15 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 0.03 -0.01 0.04 16 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 -0.07 -0.01 -0.06 17 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 -0.14 -0.05 -0.04 18 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 -0.03 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3624 2175.7795 2985.4387 Red. masses -- 13.1578 12.8774 1.0862 Frc consts -- 34.1670 35.9177 5.7038 IR Inten -- 616.6690 199.8128 0.5101 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 1 0.00 0.00 0.01 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 1 0.00 0.00 -0.01 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 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.04 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 11 6 -0.04 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9607 3078.3576 3079.2529 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8243 5.8568 5.8770 IR Inten -- 11.2923 6.3380 2.0304 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 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.18 0.53 15 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.17 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 17 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.54 18 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3164.6225 3165.5806 3179.2864 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3641 6.3612 6.4192 IR Inten -- 49.0655 10.7233 46.6378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.02 0.03 -0.04 2 1 0.07 -0.08 0.12 -0.09 0.10 -0.14 0.31 -0.35 0.51 3 6 0.01 0.01 0.01 0.01 0.00 0.01 0.02 0.03 0.04 4 1 -0.07 -0.08 -0.12 -0.09 -0.10 -0.14 -0.31 -0.35 -0.51 5 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 0.01 0.00 6 1 0.09 0.68 -0.07 0.09 0.67 -0.07 -0.02 -0.16 0.02 7 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 0.01 0.00 8 1 -0.09 0.67 0.07 0.09 -0.67 -0.07 0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3189.6629 3219.9706 3226.7809 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6010 6.6711 IR Inten -- 73.6612 52.8546 86.2752 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 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 5 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 10 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 0.27 0.42 0.50 11 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 12 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.42 0.50 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.803062103.293842772.49076 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25783 0.85805 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485703.5 (Joules/Mol) 116.08592 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.62 160.60 163.31 239.14 270.69 (Kelvin) 319.05 347.42 489.60 564.45 643.93 708.35 790.84 839.10 864.06 975.15 1004.70 1053.49 1112.62 1151.40 1153.49 1265.68 1288.62 1401.19 1410.91 1413.86 1431.61 1523.43 1525.62 1541.79 1574.02 1582.00 1582.22 1676.75 1684.30 1700.58 1728.60 1732.47 1739.81 1784.65 1879.86 1921.63 2001.96 2002.18 2019.90 2026.22 2073.80 2129.70 2222.95 2406.53 2439.25 3020.51 3130.46 4295.38 4327.78 4429.06 4430.35 4553.18 4554.56 4574.28 4589.21 4632.81 4642.61 Zero-point correction= 0.184995 (Hartree/Particle) Thermal correction to Energy= 0.195185 Thermal correction to Enthalpy= 0.196129 Thermal correction to Gibbs Free Energy= 0.148847 Sum of electronic and zero-point Energies= 0.133400 Sum of electronic and thermal Energies= 0.143591 Sum of electronic and thermal Enthalpies= 0.144535 Sum of electronic and thermal Free Energies= 0.097253 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.480 39.447 99.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.703 33.486 27.571 Vibration 1 0.597 1.972 4.383 Vibration 2 0.607 1.940 3.240 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.342954D-68 -68.464765 -157.645946 Total V=0 0.423355D+17 16.626705 38.284402 Vib (Bot) 0.354644D-82 -82.450208 -189.848619 Vib (Bot) 1 0.331438D+01 0.520403 1.198271 Vib (Bot) 2 0.183417D+01 0.263440 0.606594 Vib (Bot) 3 0.180308D+01 0.256014 0.589495 Vib (Bot) 4 0.121396D+01 0.084205 0.193888 Vib (Bot) 5 0.106452D+01 0.027152 0.062520 Vib (Bot) 6 0.891356D+00 -0.049949 -0.115011 Vib (Bot) 7 0.811499D+00 -0.090712 -0.208872 Vib (Bot) 8 0.545571D+00 -0.263149 -0.605922 Vib (Bot) 9 0.456859D+00 -0.340218 -0.783381 Vib (Bot) 10 0.383927D+00 -0.415752 -0.957304 Vib (Bot) 11 0.336091D+00 -0.473543 -1.090372 Vib (Bot) 12 0.285603D+00 -0.544238 -1.253154 Vib (Bot) 13 0.260445D+00 -0.584283 -1.345362 Vib (Bot) 14 0.248497D+00 -0.604678 -1.392323 Vib (V=0) 0.437785D+03 2.641261 6.081729 Vib (V=0) 1 0.385188D+01 0.585673 1.348562 Vib (V=0) 2 0.240110D+01 0.380411 0.875928 Vib (V=0) 3 0.237112D+01 0.374953 0.863362 Vib (V=0) 4 0.181290D+01 0.258373 0.594927 Vib (V=0) 5 0.167609D+01 0.224298 0.516465 Vib (V=0) 6 0.152202D+01 0.182419 0.420036 Vib (V=0) 7 0.145317D+01 0.162316 0.373746 Vib (V=0) 8 0.124003D+01 0.093433 0.215138 Vib (V=0) 9 0.117729D+01 0.070883 0.163214 Vib (V=0) 10 0.113040D+01 0.053231 0.122568 Vib (V=0) 11 0.110246D+01 0.042363 0.097544 Vib (V=0) 12 0.107582D+01 0.031740 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105835D+01 0.024628 0.056708 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015128 13.850343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000758 0.000001772 -0.000001764 2 1 0.000000041 0.000000062 0.000000071 3 6 0.000001168 -0.000001957 -0.000000808 4 1 0.000000326 -0.000000007 0.000000222 5 6 -0.000006585 -0.000002326 -0.000000737 6 1 0.000000176 0.000000210 0.000000104 7 6 -0.000007625 0.000002630 -0.000001038 8 1 -0.000000103 -0.000000287 0.000000525 9 6 0.000004896 -0.000005314 0.000004680 10 1 -0.000000759 -0.000001233 0.000001260 11 6 0.000003961 0.000006637 0.000004495 12 1 -0.000000125 0.000001055 0.000000147 13 6 0.000001366 -0.000000116 -0.000001203 14 1 0.000000504 -0.000000079 -0.000000166 15 1 -0.000000154 0.000000206 -0.000000142 16 6 0.000000893 -0.000000893 -0.000000242 17 1 0.000000074 -0.000000408 -0.000000865 18 1 -0.000000241 0.000000015 0.000000128 19 6 -0.000000268 0.000000147 -0.000002398 20 6 0.000000507 -0.000000780 -0.000002469 21 8 0.000000995 -0.000000403 -0.000000528 22 8 -0.000000333 -0.000000413 -0.000000130 23 8 0.000000526 0.000001480 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007625 RMS 0.000002126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004793 RMS 0.000000904 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04112 0.00142 0.00550 0.00594 0.00774 Eigenvalues --- 0.00783 0.00969 0.01212 0.01222 0.01279 Eigenvalues --- 0.01456 0.01605 0.01664 0.01885 0.02416 Eigenvalues --- 0.02527 0.03066 0.03163 0.03552 0.04137 Eigenvalues --- 0.04163 0.04484 0.05429 0.07102 0.07587 Eigenvalues --- 0.08397 0.08445 0.08675 0.09481 0.10559 Eigenvalues --- 0.10697 0.11154 0.11236 0.12419 0.14223 Eigenvalues --- 0.16381 0.16832 0.17253 0.21925 0.28065 Eigenvalues --- 0.30248 0.30599 0.31274 0.31310 0.31722 Eigenvalues --- 0.32411 0.33617 0.33778 0.35288 0.35539 Eigenvalues --- 0.36222 0.36682 0.38469 0.38807 0.39487 Eigenvalues --- 0.39661 0.43886 0.48536 0.54626 0.60634 Eigenvalues --- 0.66925 1.17394 1.185631000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00109 0.10267 -0.10683 0.14061 -0.01825 R6 R7 R8 R9 R10 1 0.00109 -0.10683 0.14061 -0.01826 -0.01258 R11 R12 R13 R14 R15 1 0.36370 0.11452 -0.01539 0.15436 0.21436 R16 R17 R18 R19 R20 1 -0.01257 0.36368 0.11451 -0.01539 0.15439 R21 R22 R23 R24 R25 1 0.21435 -0.01013 -0.11686 0.15277 0.01552 R26 R27 R28 R29 R30 1 0.00122 -0.03149 -0.01013 0.15277 0.01554 R31 R32 R33 R34 R35 1 0.00122 -0.03152 0.00001 0.00150 0.00407 R36 R37 R38 R39 R40 1 0.00001 0.00150 0.00516 -0.00290 0.00515 R41 A1 A2 A3 A4 1 -0.00290 -0.03723 0.02112 0.01420 -0.03724 A5 A6 A7 A8 A9 1 0.01420 0.02112 0.02639 0.03972 0.00255 A10 A11 A12 A13 A14 1 0.02639 0.03971 0.00255 0.05856 0.01697 A15 A16 A17 A18 A19 1 0.01992 0.05856 0.01992 0.01696 0.00394 A20 A21 A22 A23 A24 1 -0.01346 0.01467 0.00076 0.00087 -0.00812 A25 A26 A27 A28 A29 1 0.01467 0.00393 -0.01346 0.00086 -0.00812 A30 A31 A32 A33 A34 1 0.00076 -0.01414 0.00746 0.00673 -0.01413 A35 A36 A37 D1 D2 1 0.00745 0.00674 -0.01102 0.00001 -0.01049 D3 D4 D5 D6 D7 1 0.01050 0.00001 -0.04875 0.14706 -0.06517 D8 D9 D10 D11 D12 1 0.13063 0.06518 -0.13064 0.04875 -0.14706 D13 D14 D15 D16 D17 1 0.12428 0.10940 0.11390 -0.06941 -0.08429 D18 D19 D20 D21 D22 1 -0.07979 -0.10939 -0.11390 -0.12429 0.08429 D23 D24 D25 D26 D27 1 0.07978 0.06940 0.00000 -0.19934 0.19933 D28 D29 D30 D31 D32 1 0.00000 0.16787 0.16009 -0.03199 -0.03977 D33 D34 D35 D36 D37 1 0.03199 0.03977 -0.16788 -0.16010 0.00000 D38 D39 D40 D41 D42 1 0.01653 0.01326 -0.01653 0.00000 -0.00327 D43 D44 D45 D46 D47 1 -0.01326 0.00327 0.00000 -0.05214 -0.05833 D48 D49 1 0.05214 0.05833 Angle between quadratic step and forces= 85.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R2 2.64038 0.00000 0.00000 0.00001 0.00001 2.64039 R3 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R4 5.11461 0.00000 0.00000 -0.00001 -0.00001 5.11460 R5 5.46601 0.00000 0.00000 -0.00012 -0.00012 5.46589 R6 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R7 2.63251 0.00000 0.00000 -0.00001 -0.00001 2.63249 R8 5.11460 0.00000 0.00000 0.00000 0.00000 5.11460 R9 5.46588 0.00000 0.00000 0.00001 0.00001 5.46589 R10 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 R11 4.08632 0.00000 0.00000 0.00006 0.00006 4.08637 R12 4.53410 0.00000 0.00000 -0.00001 -0.00001 4.53409 R13 2.81668 0.00000 0.00000 0.00000 0.00000 2.81668 R14 5.34979 0.00000 0.00000 0.00013 0.00013 5.34992 R15 4.83911 0.00000 0.00000 0.00005 0.00005 4.83917 R16 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 R17 4.08635 0.00000 0.00000 0.00002 0.00002 4.08637 R18 4.53410 0.00000 0.00000 -0.00001 -0.00001 4.53409 R19 2.81668 0.00000 0.00000 -0.00001 -0.00001 2.81668 R20 5.35005 0.00000 0.00000 -0.00013 -0.00013 5.34992 R21 4.83916 0.00000 0.00000 0.00001 0.00001 4.83917 R22 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R23 2.66168 0.00000 0.00000 -0.00001 -0.00001 2.66167 R24 5.15483 0.00000 0.00000 0.00003 0.00003 5.15486 R25 5.14228 0.00000 0.00000 0.00015 0.00015 5.14243 R26 2.81412 0.00000 0.00000 0.00001 0.00001 2.81412 R27 5.03769 0.00000 0.00000 -0.00005 -0.00005 5.03764 R28 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 R29 5.15485 0.00000 0.00000 0.00001 0.00001 5.15486 R30 5.14258 0.00000 0.00000 -0.00015 -0.00015 5.14243 R31 2.81412 0.00000 0.00000 0.00001 0.00001 2.81412 R32 5.03762 0.00000 0.00000 0.00003 0.00003 5.03765 R33 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R34 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R35 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R36 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R37 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R38 2.66257 0.00000 0.00000 0.00000 0.00000 2.66257 R39 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R40 2.66258 0.00000 0.00000 0.00000 0.00000 2.66257 R41 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10012 A5 2.06325 0.00000 0.00000 0.00000 0.00000 2.06326 A6 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A7 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A8 2.09298 0.00000 0.00000 0.00002 0.00002 2.09300 A9 2.02910 0.00000 0.00000 -0.00001 -0.00001 2.02909 A10 2.09392 0.00000 0.00000 0.00001 0.00001 2.09392 A11 2.09300 0.00000 0.00000 0.00000 0.00000 2.09300 A12 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A13 2.20171 0.00000 0.00000 0.00001 0.00001 2.20172 A14 2.10321 0.00000 0.00000 0.00001 0.00001 2.10323 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 2.20170 0.00000 0.00000 0.00002 0.00002 2.20172 A17 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A18 2.10323 0.00000 0.00000 -0.00001 -0.00001 2.10323 A19 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A20 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A24 1.90376 0.00000 0.00000 0.00000 0.00000 1.90376 A25 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A26 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A27 1.87547 0.00000 0.00000 0.00000 0.00000 1.87548 A28 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A29 1.90376 0.00000 0.00000 0.00000 0.00000 1.90376 A30 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A31 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A32 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A33 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A34 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A35 2.35214 0.00000 0.00000 0.00000 0.00000 2.35214 A36 2.02827 0.00000 0.00000 0.00000 0.00000 2.02827 A37 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 2.97270 0.00000 0.00000 -0.00003 -0.00003 2.97267 D3 -2.97264 0.00000 0.00000 -0.00003 -0.00003 -2.97267 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D6 2.72337 0.00000 0.00000 0.00001 0.00001 2.72338 D7 2.95350 0.00000 0.00000 0.00001 0.00001 2.95351 D8 -0.58786 0.00000 0.00000 0.00001 0.00001 -0.58785 D9 -2.95351 0.00000 0.00000 0.00000 0.00000 -2.95351 D10 0.58788 0.00000 0.00000 -0.00003 -0.00003 0.58785 D11 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D12 -2.72334 0.00000 0.00000 -0.00004 -0.00004 -2.72338 D13 -0.56240 0.00000 0.00000 0.00012 0.00012 -0.56227 D14 -2.72233 0.00000 0.00000 0.00013 0.00013 -2.72220 D15 1.54464 0.00000 0.00000 0.00013 0.00013 1.54477 D16 2.96465 0.00000 0.00000 0.00009 0.00009 2.96474 D17 0.80471 0.00000 0.00000 0.00009 0.00009 0.80481 D18 -1.21150 0.00000 0.00000 0.00009 0.00009 -1.21141 D19 2.72212 0.00000 0.00000 0.00008 0.00008 2.72220 D20 -1.54485 0.00000 0.00000 0.00008 0.00008 -1.54477 D21 0.56219 0.00000 0.00000 0.00008 0.00008 0.56227 D22 -0.80490 0.00000 0.00000 0.00009 0.00009 -0.80481 D23 1.21132 0.00000 0.00000 0.00009 0.00009 1.21141 D24 -2.96482 0.00000 0.00000 0.00009 0.00009 -2.96474 D25 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D26 -2.64809 0.00000 0.00000 -0.00005 -0.00005 -2.64814 D27 2.64810 0.00000 0.00000 0.00004 0.00004 2.64814 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 2.68717 0.00000 0.00000 0.00005 0.00005 2.68723 D30 -0.44432 0.00000 0.00000 0.00003 0.00003 -0.44428 D31 0.00561 0.00000 0.00000 0.00000 0.00000 0.00561 D32 -3.12588 0.00000 0.00000 -0.00002 -0.00002 -3.12590 D33 -0.00559 0.00000 0.00000 -0.00002 -0.00002 -0.00561 D34 3.12593 0.00000 0.00000 -0.00003 -0.00003 3.12590 D35 -2.68717 0.00000 0.00000 -0.00005 -0.00005 -2.68723 D36 0.44435 0.00000 0.00000 -0.00007 -0.00007 0.44429 D37 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D38 2.16139 0.00000 0.00000 -0.00015 -0.00015 2.16124 D39 -2.09090 0.00000 0.00000 -0.00015 -0.00015 -2.09104 D40 -2.16110 0.00000 0.00000 -0.00014 -0.00014 -2.16124 D41 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D42 2.03105 0.00000 0.00000 -0.00015 -0.00015 2.03090 D43 2.09118 0.00000 0.00000 -0.00014 -0.00014 2.09104 D44 -2.03075 0.00000 0.00000 -0.00015 -0.00015 -2.03090 D45 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D46 0.00911 0.00000 0.00000 0.00001 0.00001 0.00912 D47 -3.12452 0.00000 0.00000 0.00002 0.00002 -3.12449 D48 -0.00911 0.00000 0.00000 -0.00001 -0.00001 -0.00912 D49 3.12449 0.00000 0.00000 0.00001 0.00001 3.12449 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.641432D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3931 -DE/DX = 0.0 ! ! R4 R(1,9) 2.7065 -DE/DX = 0.0 ! ! R5 R(1,20) 2.8925 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,5) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,11) 2.7065 -DE/DX = 0.0 ! ! R9 R(3,19) 2.8924 -DE/DX = 0.0 ! ! R10 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R11 R(5,11) 2.1624 -DE/DX = 0.0 ! ! R12 R(5,12) 2.3993 -DE/DX = 0.0 ! ! R13 R(5,16) 1.4905 -DE/DX = 0.0 ! ! R14 R(5,19) 2.831 -DE/DX = 0.0 ! ! R15 R(6,11) 2.5607 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,9) 2.1624 -DE/DX = 0.0 ! ! R18 R(7,10) 2.3993 -DE/DX = 0.0 ! ! R19 R(7,13) 1.4905 -DE/DX = 0.0 ! ! R20 R(7,20) 2.8311 -DE/DX = 0.0 ! ! R21 R(8,9) 2.5608 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R23 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R24 R(9,13) 2.7278 -DE/DX = 0.0 ! ! R25 R(9,14) 2.7212 -DE/DX = 0.0 ! ! R26 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R27 R(10,13) 2.6658 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R29 R(11,16) 2.7278 -DE/DX = 0.0 ! ! R30 R(11,17) 2.7213 -DE/DX = 0.0 ! ! R31 R(11,19) 1.4892 -DE/DX = 0.0 ! ! R32 R(12,16) 2.6658 -DE/DX = 0.0 ! ! R33 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R34 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R35 R(13,16) 1.523 -DE/DX = 0.0 ! ! R36 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R37 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R38 R(19,21) 1.409 -DE/DX = 0.0 ! ! R39 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R40 R(20,21) 1.409 -DE/DX = 0.0 ! ! R41 R(20,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3281 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7316 -DE/DX = 0.0 ! ! A3 A(3,1,7) 118.2159 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3283 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2157 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.7318 -DE/DX = 0.0 ! ! A7 A(3,5,6) 119.973 -DE/DX = 0.0 ! ! A8 A(3,5,16) 119.9187 -DE/DX = 0.0 ! ! A9 A(6,5,16) 116.2587 -DE/DX = 0.0 ! ! A10 A(1,7,8) 119.9727 -DE/DX = 0.0 ! ! A11 A(1,7,13) 119.9201 -DE/DX = 0.0 ! ! A12 A(8,7,13) 116.2584 -DE/DX = 0.0 ! ! A13 A(10,9,11) 126.1488 -DE/DX = 0.0 ! ! A14 A(10,9,20) 120.5051 -DE/DX = 0.0 ! ! A15 A(11,9,20) 106.9986 -DE/DX = 0.0 ! ! A16 A(9,11,12) 126.1481 -DE/DX = 0.0 ! ! A17 A(9,11,19) 106.9988 -DE/DX = 0.0 ! ! A18 A(12,11,19) 120.5063 -DE/DX = 0.0 ! ! A19 A(7,13,14) 110.0825 -DE/DX = 0.0 ! ! A20 A(7,13,15) 107.4571 -DE/DX = 0.0 ! ! A21 A(7,13,16) 113.5598 -DE/DX = 0.0 ! ! A22 A(14,13,15) 106.439 -DE/DX = 0.0 ! ! A23 A(14,13,16) 109.9442 -DE/DX = 0.0 ! ! A24 A(15,13,16) 109.0776 -DE/DX = 0.0 ! ! A25 A(5,16,13) 113.5595 -DE/DX = 0.0 ! ! A26 A(5,16,17) 110.0831 -DE/DX = 0.0 ! ! A27 A(5,16,18) 107.4567 -DE/DX = 0.0 ! ! A28 A(13,16,17) 109.9445 -DE/DX = 0.0 ! ! A29 A(13,16,18) 109.0776 -DE/DX = 0.0 ! ! A30 A(17,16,18) 106.439 -DE/DX = 0.0 ! ! A31 A(11,19,21) 109.019 -DE/DX = 0.0 ! ! A32 A(11,19,22) 134.7676 -DE/DX = 0.0 ! ! A33 A(21,19,22) 116.2112 -DE/DX = 0.0 ! ! A34 A(9,20,21) 109.0191 -DE/DX = 0.0 ! ! A35 A(9,20,23) 134.7676 -DE/DX = 0.0 ! ! A36 A(21,20,23) 116.2111 -DE/DX = 0.0 ! ! A37 A(19,21,20) 107.9617 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0017 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 170.3234 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -170.3197 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 0.002 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -1.0574 -DE/DX = 0.0 ! ! D6 D(2,1,7,13) 156.0374 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 169.2233 -DE/DX = 0.0 ! ! D8 D(3,1,7,13) -33.6819 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -169.2239 -DE/DX = 0.0 ! ! D10 D(1,3,5,16) 33.683 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 1.0571 -DE/DX = 0.0 ! ! D12 D(4,3,5,16) -156.0359 -DE/DX = 0.0 ! ! D13 D(3,5,16,13) -32.2229 -DE/DX = 0.0 ! ! D14 D(3,5,16,17) -155.978 -DE/DX = 0.0 ! ! D15 D(3,5,16,18) 88.5014 -DE/DX = 0.0 ! ! D16 D(6,5,16,13) 169.8619 -DE/DX = 0.0 ! ! D17 D(6,5,16,17) 46.1068 -DE/DX = 0.0 ! ! D18 D(6,5,16,18) -69.4138 -DE/DX = 0.0 ! ! D19 D(1,7,13,14) 155.9659 -DE/DX = 0.0 ! ! D20 D(1,7,13,15) -88.5135 -DE/DX = 0.0 ! ! D21 D(1,7,13,16) 32.2113 -DE/DX = 0.0 ! ! D22 D(8,7,13,14) -46.1172 -DE/DX = 0.0 ! ! D23 D(8,7,13,15) 69.4034 -DE/DX = 0.0 ! ! D24 D(8,7,13,16) -169.8718 -DE/DX = 0.0 ! ! D25 D(10,9,11,12) 0.0011 -DE/DX = 0.0 ! ! D26 D(10,9,11,19) -151.7247 -DE/DX = 0.0 ! ! D27 D(20,9,11,12) 151.725 -DE/DX = 0.0 ! ! D28 D(20,9,11,19) -0.0007 -DE/DX = 0.0 ! ! D29 D(10,9,20,21) 153.9637 -DE/DX = 0.0 ! ! D30 D(10,9,20,23) -25.4576 -DE/DX = 0.0 ! ! D31 D(11,9,20,21) 0.3216 -DE/DX = 0.0 ! ! D32 D(11,9,20,23) -179.0997 -DE/DX = 0.0 ! ! D33 D(9,11,19,21) -0.3204 -DE/DX = 0.0 ! ! D34 D(9,11,19,22) 179.1026 -DE/DX = 0.0 ! ! D35 D(12,11,19,21) -153.9636 -DE/DX = 0.0 ! ! D36 D(12,11,19,22) 25.4595 -DE/DX = 0.0 ! ! D37 D(7,13,16,5) 0.0079 -DE/DX = 0.0 ! ! D38 D(7,13,16,17) 123.8384 -DE/DX = 0.0 ! ! D39 D(7,13,16,18) -119.7995 -DE/DX = 0.0 ! ! D40 D(14,13,16,5) -123.822 -DE/DX = 0.0 ! ! D41 D(14,13,16,17) 0.0085 -DE/DX = 0.0 ! ! D42 D(14,13,16,18) 116.3706 -DE/DX = 0.0 ! ! D43 D(15,13,16,5) 119.816 -DE/DX = 0.0 ! ! D44 D(15,13,16,17) -116.3534 -DE/DX = 0.0 ! ! D45 D(15,13,16,18) 0.0086 -DE/DX = 0.0 ! ! D46 D(11,19,21,20) 0.5218 -DE/DX = 0.0 ! ! D47 D(22,19,21,20) -179.0216 -DE/DX = 0.0 ! ! D48 D(9,20,21,19) -0.5222 -DE/DX = 0.0 ! ! 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time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 15:24:36 2011.