Entering Link 1 = C:\G03W\l1.exe PID= 504. 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=ENDO_TS_OPT1.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; ------------ ENDO_TS_OPT1 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.45781 -0.47502 -2.64982 H -0.44709 -0.89317 -3.66961 C -1.64196 0.01135 -2.09707 H -2.57661 0.00655 -2.67608 C -1.65733 0.31001 -0.73274 H -2.60419 0.54355 -0.225 C -0.48788 0.10404 -0.00175 H -0.50117 0.15075 1.09943 C 0.85215 0.01088 -2.13281 C 0.83544 0.3353 -0.6458 H 1.11668 0.94055 -2.71078 H 1.65969 -0.73852 -2.35511 H 1.63412 -0.2505 -0.11418 H 1.09243 1.42231 -0.5021 O -2.34813 -2.92838 -3.04916 C -1.75206 -2.65334 -2.02019 O -2.53674 -2.56996 -0.85221 C -0.33246 -2.37214 -1.67289 C -1.67964 -2.26767 0.22536 C -0.2878 -2.13326 -0.28385 H 0.47788 -2.78322 -2.27938 O -2.20728 -2.17839 1.32231 H 0.56271 -2.32752 0.37383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.6109 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.1376 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.518 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.7426 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.4874 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3967 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.6681 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.7524 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(5,19) 2.7501 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.4898 calculate D2E/DX2 analytically ! ! R18 R(7,19) 2.664 calculate D2E/DX2 analytically ! ! R19 R(7,20) 2.2639 calculate D2E/DX2 analytically ! ! R20 R(7,23) 2.6753 calculate D2E/DX2 analytically ! ! R21 R(8,20) 2.6787 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.5221 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.1239 calculate D2E/DX2 analytically ! ! R25 R(9,18) 2.7007 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.1241 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.1262 calculate D2E/DX2 analytically ! ! R28 R(10,20) 2.7361 calculate D2E/DX2 analytically ! ! R29 R(12,18) 2.6651 calculate D2E/DX2 analytically ! ! R30 R(13,20) 2.6958 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.4883 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.4097 calculate D2E/DX2 analytically ! ! R35 R(18,20) 1.4101 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0925 calculate D2E/DX2 analytically ! ! R37 R(19,20) 1.4881 calculate D2E/DX2 analytically ! ! R38 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.0925 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4872 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 115.8656 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 119.6959 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7728 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.1093 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.3968 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.3967 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 118.1154 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.7662 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 120.4869 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 119.6963 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 115.8505 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 113.5102 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 107.3184 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 110.2236 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.1482 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 110.0744 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 106.2689 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 113.5165 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 110.2282 calculate D2E/DX2 analytically ! ! A21 A(7,10,14) 107.2992 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 110.0692 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.1402 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 106.291 calculate D2E/DX2 analytically ! ! A25 A(15,16,17) 116.105 calculate D2E/DX2 analytically ! ! A26 A(15,16,18) 134.8407 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 109.0542 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 107.9152 calculate D2E/DX2 analytically ! ! A29 A(16,18,20) 106.9829 calculate D2E/DX2 analytically ! ! A30 A(16,18,21) 120.4564 calculate D2E/DX2 analytically ! ! A31 A(20,18,21) 125.9517 calculate D2E/DX2 analytically ! ! A32 A(17,19,20) 109.055 calculate D2E/DX2 analytically ! ! A33 A(17,19,22) 116.0947 calculate D2E/DX2 analytically ! ! A34 A(20,19,22) 134.8502 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 106.9857 calculate D2E/DX2 analytically ! ! A36 A(18,20,23) 125.9801 calculate D2E/DX2 analytically ! ! A37 A(19,20,23) 120.4011 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.3905 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 168.9182 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 155.325 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -34.3663 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -169.313 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 70.0005 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -45.3149 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) 32.932 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) -87.7545 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) 156.9301 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -170.3727 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -0.0304 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) -0.0261 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 170.3162 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) -168.9509 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,10) 34.3791 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 1.3542 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,10) -155.3158 calculate D2E/DX2 analytically ! ! D19 D(5,7,10,9) -32.8523 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,13) -156.8518 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) 87.8148 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,9) 169.433 calculate D2E/DX2 analytically ! ! D23 D(8,7,10,13) 45.4335 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) -69.8998 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,7) -0.0564 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,13) 124.0295 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,14) -119.68 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) 119.5931 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -116.3211 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -0.0305 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) -124.1355 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) -0.0497 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) 116.2409 calculate D2E/DX2 analytically ! ! D34 D(15,16,17,19) 179.0771 calculate D2E/DX2 analytically ! ! D35 D(18,16,17,19) -0.8274 calculate D2E/DX2 analytically ! ! D36 D(15,16,18,20) -179.3836 calculate D2E/DX2 analytically ! ! D37 D(15,16,18,21) -26.2933 calculate D2E/DX2 analytically ! ! D38 D(17,16,18,20) 0.4954 calculate D2E/DX2 analytically ! ! D39 D(17,16,18,21) 153.5858 calculate D2E/DX2 analytically ! ! D40 D(16,17,19,20) 0.8405 calculate D2E/DX2 analytically ! ! D41 D(16,17,19,22) -179.0366 calculate D2E/DX2 analytically ! ! D42 D(16,18,20,19) 0.0209 calculate D2E/DX2 analytically ! ! D43 D(16,18,20,23) 151.1422 calculate D2E/DX2 analytically ! ! D44 D(21,18,20,19) -151.167 calculate D2E/DX2 analytically ! ! D45 D(21,18,20,23) -0.0458 calculate D2E/DX2 analytically ! ! D46 D(17,19,20,18) -0.5307 calculate D2E/DX2 analytically ! ! D47 D(17,19,20,23) -153.5865 calculate D2E/DX2 analytically ! ! D48 D(22,19,20,18) 179.3136 calculate D2E/DX2 analytically ! ! D49 D(22,19,20,23) 26.2578 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457813 -0.475018 -2.649820 2 1 0 -0.447093 -0.893174 -3.669610 3 6 0 -1.641958 0.011351 -2.097069 4 1 0 -2.576613 0.006548 -2.676080 5 6 0 -1.657334 0.310013 -0.732740 6 1 0 -2.604185 0.543548 -0.225004 7 6 0 -0.487879 0.104037 -0.001753 8 1 0 -0.501172 0.150749 1.099434 9 6 0 0.852146 0.010880 -2.132813 10 6 0 0.835442 0.335295 -0.645803 11 1 0 1.116675 0.940545 -2.710777 12 1 0 1.659695 -0.738516 -2.355114 13 1 0 1.634121 -0.250501 -0.114182 14 1 0 1.092427 1.422308 -0.502103 15 8 0 -2.348131 -2.928384 -3.049161 16 6 0 -1.752058 -2.653343 -2.020186 17 8 0 -2.536744 -2.569962 -0.852209 18 6 0 -0.332463 -2.372138 -1.672887 19 6 0 -1.679641 -2.267666 0.225356 20 6 0 -0.287800 -2.133259 -0.283853 21 1 0 0.477884 -2.783217 -2.279381 22 8 0 -2.207283 -2.178385 1.322312 23 1 0 0.562711 -2.327516 0.373830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102244 0.000000 3 C 1.394377 2.172270 0.000000 4 H 2.172995 2.516239 1.099480 0.000000 5 C 2.393809 3.396697 1.396721 2.171114 0.000000 6 H 3.394720 4.310746 2.171115 2.509363 1.099482 7 C 2.710806 3.801219 2.393917 3.394752 1.394415 8 H 3.801364 4.882261 3.396830 4.310772 2.172312 9 C 1.489760 2.206146 2.494360 3.471533 2.889148 10 C 2.518968 3.506771 2.889399 3.983995 2.494420 11 H 2.118148 2.593696 2.974912 3.809716 3.464871 12 H 2.154094 2.488046 3.395556 4.313287 3.838514 13 H 3.294853 4.169598 3.838372 4.935552 3.395654 14 H 3.258187 4.214817 3.465773 4.493596 2.975160 15 O 3.122784 2.853241 3.169731 2.967359 4.041067 16 C 2.610864 2.742577 2.668075 2.860963 3.232332 17 O 3.455741 3.887931 3.002247 3.156976 3.013617 18 C 2.137563 2.487444 2.752404 3.420636 3.135776 19 C 3.601817 4.310355 3.254073 3.794066 2.750068 20 C 2.894213 3.609229 3.117828 3.942105 2.836671 21 H 2.518043 2.522019 3.512347 4.155733 4.064398 22 O 4.662611 5.446955 4.099598 4.571376 3.273807 23 H 3.689943 4.407544 4.054159 4.960359 3.620726 6 7 8 9 10 6 H 0.000000 7 C 2.172962 0.000000 8 H 2.516166 1.102257 0.000000 9 C 3.983679 2.519079 3.506915 0.000000 10 C 3.471524 1.489784 2.206002 1.522079 0.000000 11 H 4.492380 3.257783 4.214133 1.126186 2.170147 12 H 4.935760 3.295493 4.170616 1.123899 2.180415 13 H 4.313471 2.154349 2.488642 2.180522 1.124129 14 H 3.809717 2.117912 2.592554 2.170042 1.126183 15 O 4.482827 4.684315 5.486634 4.440804 5.153918 16 C 3.764161 3.643537 4.377176 3.727284 4.185217 17 O 3.176771 3.474391 3.918511 4.448063 4.455868 18 C 3.969674 2.991368 3.752223 2.700668 3.122355 19 C 2.993414 2.663992 2.828698 4.142787 3.722898 20 C 3.540395 2.263870 2.678750 3.052125 2.736136 21 H 4.978653 3.802174 4.580731 2.822859 3.538580 22 O 3.156048 3.149437 2.895748 5.107923 4.410243 23 H 4.316346 2.675304 2.792874 3.440222 2.864367 11 12 13 14 15 11 H 0.000000 12 H 1.800170 0.000000 13 H 2.903213 2.293597 0.000000 14 H 2.260736 2.902517 1.800613 0.000000 15 O 5.204613 4.619512 5.625254 6.103561 0.000000 16 C 4.650009 3.926678 4.568665 5.196788 1.220549 17 O 5.396796 4.819026 4.829150 5.406632 2.233974 18 C 3.761794 2.665117 3.286085 4.218870 2.503289 19 C 5.170385 4.488685 3.894259 4.672201 3.406741 20 C 4.160623 3.166728 2.695801 3.820303 3.538943 21 H 3.802705 2.362883 3.526985 4.606824 2.932575 22 O 6.086233 5.527224 4.531736 5.213595 4.437579 23 H 4.527903 3.342967 2.387481 3.887035 4.533311 16 17 18 19 20 16 C 0.000000 17 O 1.409558 0.000000 18 C 1.488268 2.360402 0.000000 19 C 2.279572 1.409664 2.330049 0.000000 20 C 2.330105 2.360400 1.410132 1.488147 0.000000 21 H 2.248709 3.342197 1.092468 3.345806 2.234022 22 O 3.406627 2.233924 3.538885 1.220528 2.503241 23 H 3.345987 3.341941 2.234362 2.248059 1.092543 21 22 23 21 H 0.000000 22 O 4.533006 0.000000 23 H 2.693397 2.931676 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 -1.159939 -1.369980 0.253514 2 1 0 -0.986087 -2.444082 0.077384 3 6 0 -0.671238 -0.753715 1.404894 4 1 0 -0.125882 -1.332250 2.164328 5 6 0 -0.709650 0.640878 1.471713 6 1 0 -0.195251 1.173268 2.284619 7 6 0 -1.233882 1.336723 0.382964 8 1 0 -1.120094 2.430738 0.311163 9 6 0 -2.317193 -0.771823 -0.469229 10 6 0 -2.358276 0.747993 -0.397160 11 1 0 -3.254478 -1.189132 -0.004852 12 1 0 -2.320902 -1.107402 -1.541852 13 1 0 -2.381897 1.182823 -1.433515 14 1 0 -3.315798 1.068258 0.101708 15 8 0 1.854177 -2.175879 0.121567 16 6 0 1.388256 -1.111786 -0.253086 17 8 0 1.991085 0.048759 0.272831 18 6 0 0.289192 -0.713592 -1.174194 19 6 0 1.339279 1.167029 -0.285538 20 6 0 0.258753 0.696073 -1.193968 21 1 0 -0.016139 -1.373229 -1.989753 22 8 0 1.759519 2.260234 0.057958 23 1 0 -0.073526 1.319291 -2.027539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315493 0.9326665 0.7020510 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 427.9774034257 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= 25.530209 Diff= 0.212D+02 RMSDP= 0.188D+00. It= 2 PL= 0.783D-01 DiagD=T ESCF= 0.907008 Diff=-0.246D+02 RMSDP= 0.804D-02. It= 3 PL= 0.365D-01 DiagD=F ESCF= -0.929775 Diff=-0.184D+01 RMSDP= 0.459D-02. It= 4 PL= 0.568D-02 DiagD=F ESCF= -1.352018 Diff=-0.422D+00 RMSDP= 0.790D-03. It= 5 PL= 0.201D-02 DiagD=F ESCF= -1.224145 Diff= 0.128D+00 RMSDP= 0.417D-03. It= 6 PL= 0.117D-02 DiagD=F ESCF= -1.227335 Diff=-0.319D-02 RMSDP= 0.559D-03. It= 7 PL= 0.508D-03 DiagD=F ESCF= -1.231039 Diff=-0.370D-02 RMSDP= 0.128D-03. It= 8 PL= 0.255D-03 DiagD=F ESCF= -1.229711 Diff= 0.133D-02 RMSDP= 0.944D-04. 3-point extrapolation. It= 9 PL= 0.209D-03 DiagD=F ESCF= -1.229850 Diff=-0.139D-03 RMSDP= 0.221D-03. It= 10 PL= 0.779D-03 DiagD=F ESCF= -1.229929 Diff=-0.789D-04 RMSDP= 0.110D-03. It= 11 PL= 0.240D-03 DiagD=F ESCF= -1.229776 Diff= 0.153D-03 RMSDP= 0.842D-04. It= 12 PL= 0.166D-03 DiagD=F ESCF= -1.229886 Diff=-0.111D-03 RMSDP= 0.241D-03. It= 13 PL= 0.212D-04 DiagD=F ESCF= -1.230412 Diff=-0.525D-03 RMSDP= 0.571D-05. It= 14 PL= 0.288D-04 DiagD=F ESCF= -1.230029 Diff= 0.382D-03 RMSDP= 0.355D-05. It= 15 PL= 0.978D-05 DiagD=F ESCF= -1.230029 Diff=-0.187D-06 RMSDP= 0.282D-05. It= 16 PL= 0.271D-05 DiagD=F ESCF= -1.230029 Diff=-0.107D-06 RMSDP= 0.116D-05. It= 17 PL= 0.201D-05 DiagD=F ESCF= -1.230029 Diff= 0.290D-08 RMSDP= 0.861D-06. 3-point extrapolation. It= 18 PL= 0.146D-05 DiagD=F ESCF= -1.230029 Diff=-0.117D-07 RMSDP= 0.206D-05. It= 19 PL= 0.532D-05 DiagD=F ESCF= -1.230029 Diff=-0.622D-08 RMSDP= 0.101D-05. It= 20 PL= 0.146D-05 DiagD=F ESCF= -1.230029 Diff= 0.121D-07 RMSDP= 0.761D-06. It= 21 PL= 0.118D-05 DiagD=F ESCF= -1.230029 Diff=-0.895D-08 RMSDP= 0.211D-05. It= 22 PL= 0.386D-06 DiagD=F ESCF= -1.230030 Diff=-0.404D-07 RMSDP= 0.727D-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= 65 J= 55 Difference= 1.5865271306D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.2185804634D-04 Energy= -0.045203636478 NIter= 23. Dipole moment= -2.118121 -0.086528 -0.860388 ********************************************************************** 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 -- -1.55864 -1.45090 -1.44145 -1.36574 -1.23393 Alpha occ. eigenvalues -- -1.19159 -1.17938 -0.97084 -0.89163 -0.86764 Alpha occ. eigenvalues -- -0.83142 -0.81128 -0.68064 -0.66001 -0.64614 Alpha occ. eigenvalues -- -0.64392 -0.63116 -0.59805 -0.58666 -0.56861 Alpha occ. eigenvalues -- -0.55200 -0.54818 -0.54333 -0.52675 -0.52369 Alpha occ. eigenvalues -- -0.47361 -0.47222 -0.45677 -0.45243 -0.44330 Alpha occ. eigenvalues -- -0.42844 -0.42321 -0.37489 -0.33988 Alpha virt. eigenvalues -- -0.03903 -0.02007 0.02678 0.05460 0.06798 Alpha virt. eigenvalues -- 0.06916 0.09291 0.10597 0.11647 0.11853 Alpha virt. eigenvalues -- 0.11923 0.12961 0.13555 0.13654 0.14230 Alpha virt. eigenvalues -- 0.14382 0.14641 0.15280 0.15311 0.15553 Alpha virt. eigenvalues -- 0.15972 0.16389 0.17590 0.18327 0.19191 Alpha virt. eigenvalues -- 0.19709 0.22908 0.23324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.103942 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859304 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140931 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.842413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150653 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843420 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.092205 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857202 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136792 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.137479 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902666 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.910647 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909004 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902300 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.271225 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.682328 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.259405 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.183217 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.680305 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.213831 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.824283 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.273140 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.823308 Mulliken atomic charges: 1 1 C -0.103942 2 H 0.140696 3 C -0.140931 4 H 0.157587 5 C -0.150653 6 H 0.156580 7 C -0.092205 8 H 0.142798 9 C -0.136792 10 C -0.137479 11 H 0.097334 12 H 0.089353 13 H 0.090996 14 H 0.097700 15 O -0.271225 16 C 0.317672 17 O -0.259405 18 C -0.183217 19 C 0.319695 20 C -0.213831 21 H 0.175717 22 O -0.273140 23 H 0.176692 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.036754 2 H 0.000000 3 C 0.016655 4 H 0.000000 5 C 0.005927 6 H 0.000000 7 C 0.050593 8 H 0.000000 9 C 0.049895 10 C 0.051218 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.271225 16 C 0.317672 17 O -0.259405 18 C -0.007500 19 C 0.319695 20 C -0.037139 21 H 0.000000 22 O -0.273140 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.172308 2 H 0.108611 3 C -0.152773 4 H 0.156865 5 C -0.209182 6 H 0.154922 7 C -0.075856 8 H 0.099262 9 C -0.022522 10 C -0.035757 11 H 0.046322 12 H 0.034632 13 H 0.037578 14 H 0.047454 15 O -0.695069 16 C 1.057975 17 O -0.776527 18 C -0.073788 19 C 1.079580 20 C -0.168295 21 H 0.130088 22 O -0.705367 23 H 0.134580 Sum of APT charges= 0.00043 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063697 2 H 0.000000 3 C 0.004092 4 H 0.000000 5 C -0.054259 6 H 0.000000 7 C 0.023406 8 H 0.000000 9 C 0.058431 10 C 0.049276 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.695069 16 C 1.057975 17 O -0.776527 18 C 0.056301 19 C 1.079580 20 C -0.033715 21 H 0.000000 22 O -0.705367 23 H 0.000000 Sum of APT charges= 0.00043 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003879220 0.004801890 -0.003908682 2 1 -0.001189022 0.001470353 -0.001408169 3 6 0.003762400 -0.001541632 -0.004481186 4 1 -0.000944169 -0.000386214 -0.000540071 5 6 0.007156124 -0.002346848 0.008264704 6 1 -0.000837440 -0.000470135 0.000497010 7 6 0.001554115 0.004449168 -0.003359967 8 1 -0.001034650 -0.002528261 -0.000492851 9 6 0.002102532 0.000434730 -0.000308475 10 6 0.000806036 -0.001848846 0.000967617 11 1 0.000123114 0.000239839 0.000178941 12 1 -0.000995235 0.000338531 0.000451609 13 1 -0.001157745 0.000210371 -0.000535078 14 1 0.000043654 0.000219781 -0.000121581 15 8 -0.000659410 -0.001373235 -0.001836921 16 6 -0.003861269 -0.004654613 0.002268629 17 8 0.000178606 -0.001115502 -0.001108325 18 6 -0.003043279 -0.002659472 0.012341434 19 6 0.002023224 -0.001293722 -0.000290033 20 6 -0.008128872 -0.005606454 -0.006432003 21 1 0.001012540 0.005408367 -0.001536150 22 8 -0.001003734 -0.000669214 0.002305127 23 1 0.000213259 0.008921119 -0.000915581 ------------------------------------------------------------------- Cartesian Forces: Max 0.012341434 RMS 0.003319505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007553771 RMS 0.001851050 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.03902 0.00165 0.00570 0.00777 0.00840 Eigenvalues --- 0.01002 0.01055 0.01144 0.01259 0.01340 Eigenvalues --- 0.01602 0.01929 0.01967 0.02120 0.02414 Eigenvalues --- 0.02626 0.03246 0.03454 0.03554 0.04141 Eigenvalues --- 0.04184 0.04706 0.06386 0.07541 0.08151 Eigenvalues --- 0.08403 0.08565 0.08672 0.09141 0.09917 Eigenvalues --- 0.10514 0.11027 0.11207 0.12506 0.14295 Eigenvalues --- 0.16613 0.17373 0.17621 0.23122 0.28468 Eigenvalues --- 0.30492 0.30911 0.31386 0.31667 0.31842 Eigenvalues --- 0.32537 0.33825 0.34203 0.35311 0.35758 Eigenvalues --- 0.36373 0.36726 0.38402 0.39535 0.39674 Eigenvalues --- 0.40354 0.44611 0.49118 0.54959 0.62086 Eigenvalues --- 0.67546 1.17454 1.185311000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01164 -0.10752 -0.01449 0.08099 0.38947 R6 R7 R8 R9 R10 1 0.18003 -0.00865 0.21288 0.00138 0.09950 R11 R12 R13 R14 R15 1 -0.03011 0.21972 -0.00014 -0.09676 0.00437 R16 R17 R18 R19 R20 1 -0.01222 -0.00836 0.03824 0.37158 0.21169 R21 R22 R23 R24 R25 1 0.22927 0.00355 0.00200 0.00054 0.12761 R26 R27 R28 R29 R30 1 0.00049 0.00142 0.10956 -0.02434 -0.04331 R31 R32 R33 R34 R35 1 -0.00302 0.00505 0.00384 0.00135 -0.11487 R36 R37 R38 R39 A1 1 -0.01412 0.01316 -0.00371 -0.01438 0.02985 A2 A3 A4 A5 A6 1 -0.00009 0.04062 0.02054 0.01634 -0.03877 A7 A8 A9 A10 A11 1 -0.03326 0.00592 0.02312 0.02659 0.03392 A12 A13 A14 A15 A16 1 -0.00343 0.01109 -0.01779 0.01440 -0.00468 A17 A18 A19 A20 A21 1 -0.00045 -0.00425 0.01238 0.01353 -0.01642 A22 A23 A24 A25 A26 1 0.00133 -0.00668 -0.00608 0.00668 0.00799 A27 A28 A29 A30 A31 1 -0.01467 -0.00873 0.02249 0.01403 0.06294 A32 A33 A34 A35 A36 1 -0.01330 0.00919 0.00409 0.01521 0.06384 A37 D1 D2 D3 D4 1 0.01562 -0.05698 -0.07336 0.14099 0.12461 D5 D6 D7 D8 D9 1 0.08293 0.09421 0.10164 -0.11243 -0.10115 D10 D11 D12 D13 D14 1 -0.09372 0.00786 -0.01778 -0.00251 -0.02815 D15 D16 D17 D18 D19 1 0.06178 -0.09770 0.03036 -0.12912 0.09885 D20 D21 D22 D23 D24 1 0.07750 0.08680 -0.05980 -0.08115 -0.07185 D25 D26 D27 D28 D29 1 0.00364 0.03158 0.02113 -0.01501 0.01292 D30 D31 D32 D33 D34 1 0.00247 -0.02311 0.00483 -0.00562 0.05368 D35 D36 D37 D38 D39 1 0.05983 -0.02946 0.17558 -0.03726 0.16778 D40 D41 D42 D43 D44 1 -0.05931 -0.05278 0.00084 0.19259 -0.20079 D45 D46 D47 D48 D49 1 -0.00904 0.03582 -0.15979 0.02755 -0.16806 RFO step: Lambda0=2.934319265D-04 Lambda=-8.39756342D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.03649766 RMS(Int)= 0.00070059 Iteration 2 RMS(Cart)= 0.00072393 RMS(Int)= 0.00024950 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00024950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 -0.00126 0.00000 -0.00048 -0.00056 2.08238 R2 2.63499 -0.00196 0.00000 -0.00303 -0.00304 2.63195 R3 2.81524 0.00068 0.00000 0.00028 0.00014 2.81538 R4 4.93382 0.00490 0.00000 0.09131 0.09067 5.02449 R5 4.03941 0.00159 0.00000 0.01057 0.01105 4.05046 R6 4.75841 -0.00414 0.00000 -0.07356 -0.07391 4.68450 R7 5.18272 0.00110 0.00000 0.06566 0.06581 5.24853 R8 4.70059 0.00318 0.00000 0.03597 0.03605 4.73664 R9 2.07772 0.00109 0.00000 0.00130 0.00130 2.07901 R10 2.63942 0.00504 0.00000 0.00327 0.00318 2.64260 R11 5.04193 0.00381 0.00000 0.08143 0.08133 5.12326 R12 5.20129 -0.00409 0.00000 -0.04539 -0.04532 5.15597 R13 2.07772 0.00085 0.00000 0.00139 0.00139 2.07912 R14 2.63506 -0.00736 0.00000 -0.00534 -0.00563 2.62944 R15 5.19688 0.00062 0.00000 0.03493 0.03563 5.23250 R16 2.08296 0.00023 0.00000 0.00042 0.00030 2.08327 R17 2.81528 -0.00081 0.00000 -0.00062 -0.00100 2.81428 R18 5.03421 0.00561 0.00000 0.10995 0.10883 5.14304 R19 4.27809 -0.00097 0.00000 -0.06127 -0.06038 4.21771 R20 5.05559 -0.00727 0.00000 -0.18327 -0.18433 4.87126 R21 5.06210 -0.00147 0.00000 -0.07377 -0.07356 4.98854 R22 2.87631 0.00061 0.00000 0.00126 0.00112 2.87743 R23 2.12818 0.00014 0.00000 -0.00025 -0.00025 2.12793 R24 2.12386 -0.00113 0.00000 -0.00149 -0.00148 2.12238 R25 5.10352 0.00034 0.00000 0.00898 0.00901 5.11253 R26 2.12430 -0.00131 0.00000 -0.00173 -0.00176 2.12254 R27 2.12818 0.00021 0.00000 0.00005 0.00005 2.12823 R28 5.17055 0.00065 0.00000 0.00392 0.00443 5.17498 R29 5.03634 0.00057 0.00000 0.02342 0.02338 5.05972 R30 5.09433 0.00070 0.00000 0.02300 0.02317 5.11749 R31 2.30650 0.00218 0.00000 0.00024 0.00024 2.30675 R32 2.66368 -0.00017 0.00000 -0.00018 -0.00027 2.66341 R33 2.81242 0.00049 0.00000 -0.00012 0.00020 2.81262 R34 2.66388 0.00161 0.00000 0.00106 0.00102 2.66490 R35 2.66476 -0.00755 0.00000 -0.00559 -0.00528 2.65949 R36 2.06446 0.00180 0.00000 0.00036 0.00054 2.06500 R37 2.81219 -0.00306 0.00000 -0.00160 -0.00108 2.81111 R38 2.30646 0.00246 0.00000 0.00012 0.00012 2.30658 R39 2.06461 0.00204 0.00000 -0.00027 0.00028 2.06488 A1 2.10290 -0.00132 0.00000 -0.00596 -0.00615 2.09675 A2 2.02224 0.00171 0.00000 0.00715 0.00714 2.02938 A3 2.08909 0.00022 0.00000 0.00376 0.00393 2.09302 A4 2.10788 0.00026 0.00000 0.00002 0.00005 2.10793 A5 2.06140 -0.00083 0.00000 0.00099 0.00091 2.06231 A6 2.10132 0.00049 0.00000 -0.00133 -0.00129 2.10003 A7 2.10132 -0.00031 0.00000 -0.00216 -0.00206 2.09926 A8 2.06150 0.00070 0.00000 0.00203 0.00186 2.06336 A9 2.10777 -0.00038 0.00000 0.00024 0.00033 2.10809 A10 2.10289 -0.00149 0.00000 -0.00335 -0.00350 2.09939 A11 2.08909 0.00127 0.00000 0.00523 0.00547 2.09457 A12 2.02197 0.00089 0.00000 0.00353 0.00341 2.02539 A13 1.98113 -0.00060 0.00000 0.00030 0.00007 1.98119 A14 1.87306 0.00079 0.00000 0.00238 0.00249 1.87555 A15 1.92377 -0.00050 0.00000 -0.00291 -0.00286 1.92091 A16 1.90499 -0.00025 0.00000 -0.00065 -0.00060 1.90440 A17 1.92116 0.00037 0.00000 -0.00126 -0.00120 1.91996 A18 1.85474 0.00026 0.00000 0.00242 0.00238 1.85713 A19 1.98124 0.00051 0.00000 0.00172 0.00177 1.98301 A20 1.92384 -0.00062 0.00000 -0.00305 -0.00310 1.92075 A21 1.87272 -0.00001 0.00000 0.00110 0.00107 1.87380 A22 1.92107 0.00012 0.00000 -0.00062 -0.00061 1.92046 A23 1.90486 -0.00044 0.00000 -0.00146 -0.00149 1.90337 A24 1.85513 0.00043 0.00000 0.00243 0.00248 1.85760 A25 2.02641 0.00107 0.00000 0.00140 0.00138 2.02780 A26 2.35341 0.00035 0.00000 0.00020 0.00018 2.35360 A27 1.90335 -0.00142 0.00000 -0.00161 -0.00156 1.90179 A28 1.88348 -0.00056 0.00000 0.00028 0.00030 1.88377 A29 1.86720 0.00089 0.00000 0.00135 0.00141 1.86861 A30 2.10236 0.00139 0.00000 0.00553 0.00535 2.10771 A31 2.19827 -0.00142 0.00000 0.00235 0.00215 2.20042 A32 1.90337 -0.00121 0.00000 -0.00130 -0.00114 1.90223 A33 2.02623 0.00051 0.00000 0.00024 0.00016 2.02639 A34 2.35358 0.00069 0.00000 0.00106 0.00098 2.35456 A35 1.86725 0.00231 0.00000 0.00134 0.00105 1.86830 A36 2.19877 -0.00220 0.00000 0.00314 0.00289 2.20165 A37 2.10140 0.00096 0.00000 0.00560 0.00567 2.10706 D1 -0.02427 -0.00078 0.00000 -0.00331 -0.00335 -0.02762 D2 2.94818 -0.00131 0.00000 -0.00560 -0.00568 2.94250 D3 2.71093 0.00133 0.00000 0.01228 0.01236 2.72330 D4 -0.59980 0.00080 0.00000 0.00998 0.01004 -0.58977 D5 -2.95507 0.00042 0.00000 0.00298 0.00309 -2.95198 D6 1.22174 0.00056 0.00000 0.00198 0.00208 1.22382 D7 -0.79089 0.00008 0.00000 -0.00071 -0.00064 -0.79153 D8 0.57477 -0.00092 0.00000 -0.00898 -0.00906 0.56571 D9 -1.53160 -0.00078 0.00000 -0.00999 -0.01007 -1.54167 D10 2.73895 -0.00126 0.00000 -0.01267 -0.01279 2.72616 D11 -2.97356 0.00047 0.00000 0.00173 0.00172 -2.97184 D12 -0.00053 0.00046 0.00000 0.00248 0.00259 0.00206 D13 -0.00046 -0.00008 0.00000 -0.00042 -0.00046 -0.00092 D14 2.97258 -0.00009 0.00000 0.00033 0.00041 2.97298 D15 -2.94875 0.00067 0.00000 0.00028 0.00025 -2.94850 D16 0.60003 -0.00142 0.00000 -0.01572 -0.01598 0.58405 D17 0.02364 0.00067 0.00000 0.00079 0.00088 0.02452 D18 -2.71077 -0.00142 0.00000 -0.01520 -0.01534 -2.72612 D19 -0.57338 0.00115 0.00000 0.01579 0.01598 -0.55740 D20 -2.73758 0.00109 0.00000 0.01770 0.01788 -2.71970 D21 1.53266 0.00091 0.00000 0.01580 0.01596 1.54861 D22 2.95716 -0.00029 0.00000 0.00211 0.00201 2.95918 D23 0.79296 -0.00035 0.00000 0.00401 0.00391 0.79688 D24 -1.21998 -0.00053 0.00000 0.00211 0.00199 -1.21799 D25 -0.00098 -0.00044 0.00000 -0.00367 -0.00374 -0.00472 D26 2.16472 -0.00079 0.00000 -0.00689 -0.00698 2.15774 D27 -2.08881 -0.00046 0.00000 -0.00517 -0.00521 -2.09401 D28 2.08729 -0.00001 0.00000 -0.00092 -0.00096 2.08634 D29 -2.03019 -0.00035 0.00000 -0.00414 -0.00420 -2.03439 D30 -0.00053 -0.00002 0.00000 -0.00242 -0.00243 -0.00296 D31 -2.16657 0.00037 0.00000 0.00091 0.00089 -2.16568 D32 -0.00087 0.00002 0.00000 -0.00231 -0.00235 -0.00322 D33 2.02879 0.00036 0.00000 -0.00059 -0.00058 2.02821 D34 3.12548 0.00022 0.00000 0.00333 0.00322 3.12870 D35 -0.01444 0.00078 0.00000 0.00418 0.00408 -0.01036 D36 -3.13084 0.00027 0.00000 -0.00276 -0.00266 -3.13350 D37 -0.45890 0.00142 0.00000 0.01505 0.01487 -0.44403 D38 0.00865 -0.00044 0.00000 -0.00384 -0.00375 0.00489 D39 2.68058 0.00071 0.00000 0.01396 0.01378 2.69436 D40 0.01467 -0.00080 0.00000 -0.00296 -0.00288 0.01179 D41 -3.12478 -0.00030 0.00000 -0.00371 -0.00351 -3.12829 D42 0.00037 -0.00004 0.00000 0.00195 0.00191 0.00228 D43 2.63793 0.00264 0.00000 0.02375 0.02323 2.66116 D44 -2.63836 -0.00230 0.00000 -0.01820 -0.01791 -2.65628 D45 -0.00080 0.00038 0.00000 0.00361 0.00340 0.00260 D46 -0.00926 0.00052 0.00000 0.00055 0.00052 -0.00874 D47 -2.68059 -0.00086 0.00000 -0.01903 -0.01853 -2.69912 D48 3.12961 -0.00013 0.00000 0.00150 0.00132 3.13093 D49 0.45828 -0.00150 0.00000 -0.01808 -0.01774 0.44055 Item Value Threshold Converged? Maximum Force 0.007554 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.162200 0.001800 NO RMS Displacement 0.036442 0.001200 NO Predicted change in Energy=-3.463713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455220 -0.458176 -2.657441 2 1 0 -0.461891 -0.873094 -3.678266 3 6 0 -1.633836 0.018476 -2.088691 4 1 0 -2.576049 0.011200 -2.656623 5 6 0 -1.636260 0.308696 -0.720735 6 1 0 -2.580768 0.532722 -0.202854 7 6 0 -0.461002 0.107908 -0.003411 8 1 0 -0.468202 0.148603 1.098231 9 6 0 0.861365 0.017257 -2.147365 10 6 0 0.858193 0.331239 -0.657421 11 1 0 1.129036 0.949154 -2.720000 12 1 0 1.659783 -0.737836 -2.379215 13 1 0 1.652693 -0.267717 -0.136272 14 1 0 1.127510 1.414709 -0.509415 15 8 0 -2.325979 -2.989821 -3.057030 16 6 0 -1.754305 -2.689120 -2.021258 17 8 0 -2.554439 -2.635672 -0.862218 18 6 0 -0.351515 -2.350755 -1.656640 19 6 0 -1.722992 -2.292654 0.223927 20 6 0 -0.332949 -2.104185 -0.271192 21 1 0 0.485584 -2.716313 -2.256423 22 8 0 -2.266813 -2.218742 1.314172 23 1 0 0.520991 -2.241684 0.396528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101946 0.000000 3 C 1.392770 2.166818 0.000000 4 H 2.172149 2.509063 1.100166 0.000000 5 C 2.394531 3.394519 1.398405 2.172411 0.000000 6 H 3.394825 4.306327 2.171983 2.508583 1.100220 7 C 2.713735 3.803541 2.394145 3.394453 1.391438 8 H 3.804395 4.884550 3.395896 4.308228 2.167631 9 C 1.489835 2.210743 2.495891 3.474938 2.891080 10 C 2.519585 3.509778 2.890772 3.986635 2.495358 11 H 2.119991 2.601905 2.982981 3.822490 3.471903 12 H 2.151478 2.491451 3.391804 4.310485 3.835320 13 H 3.291787 4.169372 3.833421 4.930743 3.389846 14 H 3.259870 4.219224 3.473991 4.505185 2.984350 15 O 3.173112 2.888130 3.235212 3.037925 4.100512 16 C 2.658846 2.777402 2.711114 2.893213 3.269892 17 O 3.517248 3.926267 3.065331 3.197857 3.087454 18 C 2.143411 2.506519 2.728419 3.395195 3.098252 19 C 3.643465 4.339659 3.270700 3.785897 2.768922 20 C 2.901462 3.624964 3.082418 3.898286 2.778975 21 H 2.478933 2.513325 3.463978 4.119840 4.001404 22 O 4.706928 5.476582 4.121321 4.564590 3.305508 23 H 3.668871 4.409427 3.990979 4.897844 3.522278 6 7 8 9 10 6 H 0.000000 7 C 2.171095 0.000000 8 H 2.510639 1.102417 0.000000 9 C 3.986867 2.520597 3.509828 0.000000 10 C 3.474721 1.489255 2.207939 1.522672 0.000000 11 H 4.502454 3.258185 4.215559 1.126051 2.170116 12 H 4.932863 3.295065 4.172137 1.123116 2.179459 13 H 4.308983 2.150919 2.489079 2.179887 1.123198 14 H 3.824031 2.118287 2.594966 2.169467 1.126208 15 O 4.540875 4.732721 5.528764 4.475396 5.189077 16 C 3.790765 3.683436 4.408848 3.765914 4.219925 17 O 3.236383 3.556298 3.993486 4.511912 4.526650 18 C 3.923965 2.964823 3.721521 2.705433 3.107238 19 C 2.983400 2.721580 2.880736 4.199716 3.784721 20 C 3.465637 2.231918 2.639823 3.073585 2.738482 21 H 4.916898 3.734743 4.513441 2.761432 3.461678 22 O 3.157608 3.226496 2.980932 5.173725 4.489460 23 H 4.204461 2.577759 2.680365 3.419073 2.800794 11 12 13 14 15 11 H 0.000000 12 H 1.801045 0.000000 13 H 2.903557 2.291693 0.000000 14 H 2.259077 2.900503 1.801558 0.000000 15 O 5.250357 4.627869 5.636533 6.149538 0.000000 16 C 4.694565 3.948625 4.585193 5.237551 1.220679 17 O 5.465375 4.864435 4.882025 5.485144 2.234908 18 C 3.769903 2.677489 3.266101 4.205040 2.503599 19 C 5.225906 4.542794 3.952893 4.733677 3.407978 20 C 4.178151 3.206502 2.708061 3.817370 3.537995 21 H 3.750278 2.303952 3.442790 4.530943 2.936097 22 O 6.151577 5.590380 4.612246 5.296118 4.439084 23 H 4.501546 3.356063 2.336915 3.815470 4.537842 16 17 18 19 20 16 C 0.000000 17 O 1.409413 0.000000 18 C 1.488373 2.359058 0.000000 19 C 2.280136 1.410204 2.328273 0.000000 20 C 2.329191 2.359408 1.407340 1.487576 0.000000 21 H 2.252363 3.345452 1.092752 3.348048 2.232898 22 O 3.407200 2.234554 3.537162 1.220590 2.503265 23 H 3.350054 3.346332 2.233531 2.251188 1.092689 21 22 23 21 H 0.000000 22 O 4.535682 0.000000 23 H 2.695306 2.935038 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 -1.195382 -1.361188 0.281168 2 1 0 -1.018560 -2.438861 0.134063 3 6 0 -0.699795 -0.719485 1.413608 4 1 0 -0.151149 -1.281255 2.184171 5 6 0 -0.731956 0.678142 1.447422 6 1 0 -0.209292 1.225899 2.245714 7 6 0 -1.259310 1.350932 0.349537 8 1 0 -1.138458 2.442697 0.255900 9 6 0 -2.345107 -0.773966 -0.462412 10 6 0 -2.378215 0.747923 -0.426551 11 1 0 -3.288797 -1.174386 0.003534 12 1 0 -2.339573 -1.133202 -1.526512 13 1 0 -2.386002 1.157382 -1.472427 14 1 0 -3.339789 1.083548 0.054154 15 8 0 1.859486 -2.200081 0.100402 16 6 0 1.398447 -1.126878 -0.254189 17 8 0 2.038120 0.022518 0.251927 18 6 0 0.274558 -0.706725 -1.134871 19 6 0 1.381782 1.153084 -0.276954 20 6 0 0.263344 0.700517 -1.147106 21 1 0 -0.083380 -1.360029 -1.934358 22 8 0 1.828820 2.238685 0.056912 23 1 0 -0.106599 1.335089 -1.956075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418976 0.9138485 0.6875373 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 426.7604072053 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= 12.633423 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= -0.336883 Diff=-0.130D+02 RMSDP= 0.517D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.223819 Diff=-0.887D+00 RMSDP= 0.243D-02. It= 4 PL= 0.318D-02 DiagD=F ESCF= -1.363112 Diff=-0.139D+00 RMSDP= 0.300D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -1.323530 Diff= 0.396D-01 RMSDP= 0.134D-03. It= 6 PL= 0.781D-03 DiagD=F ESCF= -1.323964 Diff=-0.434D-03 RMSDP= 0.139D-03. It= 7 PL= 0.215D-03 DiagD=F ESCF= -1.324262 Diff=-0.299D-03 RMSDP= 0.182D-04. It= 8 PL= 0.142D-03 DiagD=F ESCF= -1.324128 Diff= 0.134D-03 RMSDP= 0.130D-04. It= 9 PL= 0.929D-04 DiagD=F ESCF= -1.324131 Diff=-0.303D-05 RMSDP= 0.290D-04. It= 10 PL= 0.645D-05 DiagD=F ESCF= -1.324140 Diff=-0.900D-05 RMSDP= 0.187D-05. It= 11 PL= 0.448D-05 DiagD=F ESCF= -1.324135 Diff= 0.581D-05 RMSDP= 0.135D-05. It= 12 PL= 0.298D-05 DiagD=F ESCF= -1.324135 Diff=-0.292D-07 RMSDP= 0.262D-05. It= 13 PL= 0.103D-05 DiagD=F ESCF= -1.324135 Diff=-0.702D-07 RMSDP= 0.345D-06. It= 14 PL= 0.661D-06 DiagD=F ESCF= -1.324135 Diff= 0.368D-07 RMSDP= 0.259D-06. 3-point extrapolation. It= 15 PL= 0.506D-06 DiagD=F ESCF= -1.324135 Diff=-0.101D-08 RMSDP= 0.608D-06. It= 16 PL= 0.189D-05 DiagD=F ESCF= -1.324135 Diff=-0.569D-09 RMSDP= 0.306D-06. It= 17 PL= 0.568D-06 DiagD=F ESCF= -1.324135 Diff= 0.103D-08 RMSDP= 0.229D-06. It= 18 PL= 0.434D-06 DiagD=F ESCF= -1.324135 Diff=-0.757D-09 RMSDP= 0.669D-06. It= 19 PL= 0.669D-07 DiagD=F ESCF= -1.324135 Diff=-0.405D-08 RMSDP= 0.172D-07. Energy= -0.048662007425 NIter= 20. Dipole moment= -2.171504 -0.041088 -0.832835 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002369016 0.003691187 -0.002574359 2 1 -0.000342950 0.001151622 -0.001313677 3 6 0.002139824 -0.000410886 -0.002451986 4 1 -0.000493161 -0.000252927 -0.000228735 5 6 0.003550434 -0.000889624 0.004122517 6 1 -0.000447077 -0.000345418 0.000238631 7 6 0.001532068 0.002466019 -0.001192993 8 1 -0.000518342 -0.001645497 -0.000413982 9 6 0.001126629 0.000248922 -0.000126366 10 6 0.000605801 -0.001038385 0.000390592 11 1 0.000036444 0.000109986 0.000066876 12 1 -0.000341642 0.000273005 0.000219578 13 1 -0.000458968 0.000116529 -0.000304659 14 1 0.000084127 0.000093871 0.000006336 15 8 -0.000272771 -0.000826746 -0.000935739 16 6 -0.002662741 -0.003783984 0.001587609 17 8 0.000170656 -0.000601608 -0.000513303 18 6 -0.001824269 -0.002605802 0.007203498 19 6 0.000435784 -0.001164197 -0.000030149 20 6 -0.004007380 -0.003723636 -0.003230055 21 1 0.000250933 0.003526190 -0.000990885 22 8 -0.000482345 -0.000503015 0.001223923 23 1 -0.000450068 0.006114395 -0.000752673 ------------------------------------------------------------------- Cartesian Forces: Max 0.007203498 RMS 0.001982546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004985329 RMS 0.001086214 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03854 0.00165 0.00580 0.00783 0.00831 Eigenvalues --- 0.00986 0.01053 0.01140 0.01229 0.01344 Eigenvalues --- 0.01609 0.01922 0.01999 0.02119 0.02414 Eigenvalues --- 0.02625 0.03246 0.03454 0.03555 0.04142 Eigenvalues --- 0.04183 0.04704 0.06386 0.07539 0.08146 Eigenvalues --- 0.08402 0.08558 0.08671 0.09140 0.09916 Eigenvalues --- 0.10511 0.11026 0.11206 0.12505 0.14294 Eigenvalues --- 0.16612 0.17371 0.17620 0.23113 0.28465 Eigenvalues --- 0.30490 0.30909 0.31386 0.31664 0.31839 Eigenvalues --- 0.32531 0.33811 0.34189 0.35299 0.35757 Eigenvalues --- 0.36370 0.36719 0.38393 0.39532 0.39671 Eigenvalues --- 0.40349 0.44604 0.49114 0.54951 0.62081 Eigenvalues --- 0.67546 1.17454 1.185311000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01136 -0.10841 -0.01468 0.09042 0.39189 R6 R7 R8 R9 R10 1 0.17562 -0.00248 0.21782 0.00141 0.09938 R11 R12 R13 R14 R15 1 -0.02488 0.21920 -0.00009 -0.09692 0.00601 R16 R17 R18 R19 R20 1 -0.01207 -0.00765 0.05023 0.36520 0.19450 R21 R22 R23 R24 R25 1 0.22110 0.00388 0.00201 0.00044 0.12932 R26 R27 R28 R29 R30 1 0.00063 0.00140 0.10927 -0.02123 -0.04228 R31 R32 R33 R34 R35 1 -0.00309 0.00492 0.00344 0.00092 -0.11507 R36 R37 R38 R39 A1 1 -0.01455 0.01277 -0.00382 -0.01497 0.02915 A2 A3 A4 A5 A6 1 -0.00040 0.03953 0.02043 0.01678 -0.03912 A7 A8 A9 A10 A11 1 -0.03344 0.00604 0.02321 0.02604 0.03271 A12 A13 A14 A15 A16 1 -0.00375 0.01154 -0.01810 0.01429 -0.00468 A17 A18 A19 A20 A21 1 -0.00063 -0.00404 0.01184 0.01375 -0.01599 A22 A23 A24 A25 A26 1 0.00144 -0.00651 -0.00641 0.00657 0.00798 A27 A28 A29 A30 A31 1 -0.01456 -0.00903 0.02234 0.01240 0.06220 A32 A33 A34 A35 A36 1 -0.01317 0.00931 0.00385 0.01519 0.06333 A37 D1 D2 D3 D4 1 0.01354 -0.05674 -0.07324 0.14262 0.12613 D5 D6 D7 D8 D9 1 0.08388 0.09510 0.10246 -0.11404 -0.10282 D10 D11 D12 D13 D14 1 -0.09546 0.00788 -0.01774 -0.00249 -0.02812 D15 D16 D17 D18 D19 1 0.06141 -0.09908 0.02998 -0.13052 0.10028 D20 D21 D22 D23 D24 1 0.07910 0.08838 -0.05969 -0.08088 -0.07159 D25 D26 D27 D28 D29 1 0.00385 0.03172 0.02103 -0.01491 0.01296 D30 D31 D32 D33 D34 1 0.00228 -0.02284 0.00503 -0.00566 0.05444 D35 D36 D37 D38 D39 1 0.06004 -0.03055 0.17799 -0.03765 0.17089 D40 D41 D42 D43 D44 1 -0.05941 -0.05359 0.00116 0.19653 -0.20415 D45 D46 D47 D48 D49 1 -0.00877 0.03569 -0.16346 0.02831 -0.17085 RFO step: Lambda0=1.465987038D-04 Lambda=-4.44537085D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.03414802 RMS(Int)= 0.00059803 Iteration 2 RMS(Cart)= 0.00065522 RMS(Int)= 0.00021091 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08238 -0.00063 0.00000 -0.00003 -0.00011 2.08227 R2 2.63195 -0.00114 0.00000 -0.00189 -0.00192 2.63003 R3 2.81538 0.00034 0.00000 0.00008 -0.00002 2.81536 R4 5.02449 0.00322 0.00000 0.09928 0.09874 5.12323 R5 4.05046 0.00123 0.00000 0.01593 0.01633 4.06679 R6 4.68450 -0.00258 0.00000 -0.06396 -0.06427 4.62023 R7 5.24853 0.00114 0.00000 0.08554 0.08569 5.33422 R8 4.73664 0.00203 0.00000 0.04051 0.04058 4.77721 R9 2.07901 0.00054 0.00000 0.00069 0.00069 2.07970 R10 2.64260 0.00280 0.00000 0.00113 0.00105 2.64366 R11 5.12326 0.00266 0.00000 0.09695 0.09687 5.22013 R12 5.15597 -0.00218 0.00000 -0.03173 -0.03161 5.12435 R13 2.07912 0.00043 0.00000 0.00073 0.00073 2.07984 R14 2.62944 -0.00362 0.00000 -0.00177 -0.00201 2.62742 R15 5.23250 0.00081 0.00000 0.05581 0.05638 5.28888 R16 2.08327 0.00007 0.00000 -0.00018 -0.00028 2.08299 R17 2.81428 -0.00029 0.00000 -0.00009 -0.00045 2.81384 R18 5.14304 0.00353 0.00000 0.10232 0.10132 5.24437 R19 4.21771 -0.00048 0.00000 -0.05838 -0.05767 4.16004 R20 4.87126 -0.00499 0.00000 -0.17481 -0.17565 4.69561 R21 4.98854 -0.00098 0.00000 -0.07095 -0.07078 4.91777 R22 2.87743 0.00036 0.00000 0.00047 0.00035 2.87778 R23 2.12793 0.00007 0.00000 -0.00007 -0.00007 2.12786 R24 2.12238 -0.00056 0.00000 -0.00079 -0.00078 2.12160 R25 5.11253 0.00036 0.00000 0.01414 0.01415 5.12668 R26 2.12254 -0.00062 0.00000 -0.00089 -0.00093 2.12161 R27 2.12823 0.00011 0.00000 -0.00005 -0.00005 2.12817 R28 5.17498 0.00051 0.00000 0.00173 0.00218 5.17716 R29 5.05972 0.00047 0.00000 0.03202 0.03195 5.09167 R30 5.11749 0.00053 0.00000 0.02041 0.02061 5.13810 R31 2.30675 0.00113 0.00000 -0.00004 -0.00004 2.30671 R32 2.66341 -0.00008 0.00000 -0.00003 -0.00010 2.66331 R33 2.81262 0.00016 0.00000 -0.00035 -0.00008 2.81254 R34 2.66490 0.00077 0.00000 -0.00049 -0.00052 2.66438 R35 2.65949 -0.00399 0.00000 -0.00219 -0.00194 2.65755 R36 2.06500 0.00086 0.00000 -0.00016 -0.00001 2.06499 R37 2.81111 -0.00155 0.00000 0.00084 0.00133 2.81245 R38 2.30658 0.00128 0.00000 -0.00010 -0.00010 2.30648 R39 2.06488 0.00095 0.00000 -0.00069 -0.00029 2.06459 A1 2.09675 -0.00070 0.00000 -0.00254 -0.00269 2.09405 A2 2.02938 0.00089 0.00000 0.00306 0.00306 2.03243 A3 2.09302 0.00019 0.00000 0.00232 0.00250 2.09551 A4 2.10793 0.00012 0.00000 -0.00010 -0.00008 2.10785 A5 2.06231 -0.00037 0.00000 0.00091 0.00086 2.06317 A6 2.10003 0.00020 0.00000 -0.00095 -0.00093 2.09910 A7 2.09926 -0.00016 0.00000 -0.00096 -0.00087 2.09838 A8 2.06336 0.00030 0.00000 0.00098 0.00083 2.06419 A9 2.10809 -0.00014 0.00000 -0.00010 -0.00003 2.10807 A10 2.09939 -0.00073 0.00000 -0.00209 -0.00219 2.09720 A11 2.09457 0.00068 0.00000 0.00295 0.00319 2.09776 A12 2.02539 0.00046 0.00000 0.00194 0.00185 2.02723 A13 1.98119 -0.00026 0.00000 0.00043 0.00021 1.98141 A14 1.87555 0.00038 0.00000 0.00097 0.00108 1.87663 A15 1.92091 -0.00026 0.00000 -0.00104 -0.00099 1.91991 A16 1.90440 -0.00011 0.00000 -0.00022 -0.00018 1.90422 A17 1.91996 0.00014 0.00000 -0.00103 -0.00097 1.91899 A18 1.85713 0.00014 0.00000 0.00100 0.00096 1.85808 A19 1.98301 0.00026 0.00000 0.00084 0.00092 1.98392 A20 1.92075 -0.00030 0.00000 -0.00130 -0.00137 1.91937 A21 1.87380 -0.00001 0.00000 0.00086 0.00081 1.87461 A22 1.92046 0.00004 0.00000 -0.00083 -0.00082 1.91964 A23 1.90337 -0.00021 0.00000 -0.00035 -0.00039 1.90298 A24 1.85760 0.00022 0.00000 0.00085 0.00091 1.85851 A25 2.02780 0.00056 0.00000 0.00047 0.00045 2.02825 A26 2.35360 0.00017 0.00000 -0.00002 -0.00004 2.35356 A27 1.90179 -0.00074 0.00000 -0.00045 -0.00042 1.90137 A28 1.88377 -0.00030 0.00000 0.00006 0.00008 1.88385 A29 1.86861 0.00050 0.00000 0.00082 0.00090 1.86951 A30 2.10771 0.00069 0.00000 0.00237 0.00223 2.10994 A31 2.20042 -0.00069 0.00000 0.00319 0.00305 2.20347 A32 1.90223 -0.00063 0.00000 -0.00024 -0.00010 1.90213 A33 2.02639 0.00028 0.00000 0.00076 0.00069 2.02709 A34 2.35456 0.00035 0.00000 -0.00052 -0.00059 2.35397 A35 1.86830 0.00117 0.00000 -0.00019 -0.00046 1.86784 A36 2.20165 -0.00110 0.00000 0.00446 0.00435 2.20601 A37 2.10706 0.00053 0.00000 0.00224 0.00232 2.10938 D1 -0.02762 -0.00046 0.00000 -0.00066 -0.00073 -0.02834 D2 2.94250 -0.00074 0.00000 -0.00168 -0.00178 2.94073 D3 2.72330 0.00084 0.00000 0.00830 0.00838 2.73168 D4 -0.58977 0.00056 0.00000 0.00727 0.00733 -0.58243 D5 -2.95198 0.00033 0.00000 0.00241 0.00249 -2.94949 D6 1.22382 0.00037 0.00000 0.00176 0.00183 1.22565 D7 -0.79153 0.00013 0.00000 0.00057 0.00062 -0.79091 D8 0.56571 -0.00058 0.00000 -0.00499 -0.00506 0.56065 D9 -1.54167 -0.00054 0.00000 -0.00565 -0.00572 -1.54739 D10 2.72616 -0.00078 0.00000 -0.00683 -0.00693 2.71923 D11 -2.97184 0.00025 0.00000 0.00023 0.00023 -2.97162 D12 0.00206 0.00023 0.00000 -0.00033 -0.00026 0.00180 D13 -0.00092 -0.00004 0.00000 -0.00070 -0.00073 -0.00165 D14 2.97298 -0.00006 0.00000 -0.00126 -0.00122 2.97177 D15 -2.94850 0.00041 0.00000 -0.00002 -0.00001 -2.94851 D16 0.58405 -0.00091 0.00000 -0.00865 -0.00886 0.57519 D17 0.02452 0.00038 0.00000 -0.00067 -0.00059 0.02393 D18 -2.72612 -0.00093 0.00000 -0.00930 -0.00943 -2.73555 D19 -0.55740 0.00078 0.00000 0.01035 0.01052 -0.54688 D20 -2.71970 0.00077 0.00000 0.01183 0.01198 -2.70772 D21 1.54861 0.00067 0.00000 0.01103 0.01117 1.55978 D22 2.95918 -0.00022 0.00000 0.00297 0.00291 2.96209 D23 0.79688 -0.00023 0.00000 0.00444 0.00437 0.80125 D24 -1.21799 -0.00033 0.00000 0.00364 0.00356 -1.21443 D25 -0.00472 -0.00026 0.00000 -0.00343 -0.00350 -0.00822 D26 2.15774 -0.00043 0.00000 -0.00516 -0.00526 2.15247 D27 -2.09401 -0.00026 0.00000 -0.00481 -0.00485 -2.09887 D28 2.08634 -0.00002 0.00000 -0.00207 -0.00211 2.08422 D29 -2.03439 -0.00020 0.00000 -0.00381 -0.00388 -2.03827 D30 -0.00296 -0.00003 0.00000 -0.00346 -0.00347 -0.00643 D31 -2.16568 0.00017 0.00000 -0.00158 -0.00161 -2.16729 D32 -0.00322 -0.00001 0.00000 -0.00331 -0.00338 -0.00660 D33 2.02821 0.00016 0.00000 -0.00296 -0.00297 2.02524 D34 3.12870 0.00015 0.00000 0.00210 0.00199 3.13069 D35 -0.01036 0.00047 0.00000 0.00225 0.00216 -0.00820 D36 -3.13350 0.00015 0.00000 -0.00319 -0.00311 -3.13661 D37 -0.44403 0.00092 0.00000 0.01021 0.01005 -0.43399 D38 0.00489 -0.00026 0.00000 -0.00338 -0.00332 0.00157 D39 2.69436 0.00051 0.00000 0.01003 0.00984 2.70419 D40 0.01179 -0.00050 0.00000 -0.00034 -0.00026 0.01153 D41 -3.12829 -0.00016 0.00000 -0.00051 -0.00034 -3.12862 D42 0.00228 -0.00004 0.00000 0.00306 0.00305 0.00533 D43 2.66116 0.00150 0.00000 0.01720 0.01678 2.67793 D44 -2.65628 -0.00135 0.00000 -0.01094 -0.01070 -2.66698 D45 0.00260 0.00019 0.00000 0.00320 0.00303 0.00563 D46 -0.00874 0.00033 0.00000 -0.00179 -0.00183 -0.01057 D47 -2.69912 -0.00056 0.00000 -0.01579 -0.01538 -2.71450 D48 3.13093 -0.00010 0.00000 -0.00157 -0.00173 3.12920 D49 0.44055 -0.00099 0.00000 -0.01558 -0.01528 0.42527 Item Value Threshold Converged? Maximum Force 0.004985 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.153068 0.001800 NO RMS Displacement 0.034142 0.001200 NO Predicted change in Energy=-2.009189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452427 -0.440442 -2.665413 2 1 0 -0.470616 -0.849856 -3.688255 3 6 0 -1.625781 0.030933 -2.084014 4 1 0 -2.573278 0.025288 -2.643824 5 6 0 -1.617971 0.312877 -0.713780 6 1 0 -2.559557 0.532284 -0.187842 7 6 0 -0.438464 0.109403 -0.006321 8 1 0 -0.440472 0.144058 1.095403 9 6 0 0.869862 0.023891 -2.159918 10 6 0 0.878088 0.325984 -0.667348 11 1 0 1.140242 0.958604 -2.726590 12 1 0 1.661360 -0.734792 -2.401571 13 1 0 1.668938 -0.285535 -0.156398 14 1 0 1.159208 1.405489 -0.512678 15 8 0 -2.306606 -3.054366 -3.057683 16 6 0 -1.756365 -2.727570 -2.018238 17 8 0 -2.567422 -2.702093 -0.865921 18 6 0 -0.371387 -2.332387 -1.643015 19 6 0 -1.760068 -2.319918 0.224959 20 6 0 -0.374324 -2.076367 -0.260203 21 1 0 0.485491 -2.657506 -2.238126 22 8 0 -2.314779 -2.263099 1.310674 23 1 0 0.479261 -2.160684 0.416489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101888 0.000000 3 C 1.391753 2.164205 0.000000 4 H 2.171492 2.505573 1.100531 0.000000 5 C 2.394755 3.393505 1.398963 2.172646 0.000000 6 H 3.394782 4.304285 2.172270 2.507804 1.100606 7 C 2.715381 3.804977 2.394304 3.394249 1.390373 8 H 3.805984 4.885914 3.395062 4.306366 2.165212 9 C 1.489825 2.212720 2.496806 3.476978 2.892083 10 C 2.519909 3.511051 2.891947 3.988583 2.496525 11 H 2.120771 2.605800 2.987367 3.829903 3.475070 12 H 2.150430 2.492813 3.390055 4.309125 3.834092 13 H 3.289277 4.167753 3.830278 4.927504 3.387114 14 H 3.261763 4.222227 3.480613 4.514221 2.991148 15 O 3.228692 2.937404 3.306149 3.118759 4.160100 16 C 2.711096 2.822749 2.762375 2.938865 3.311357 17 O 3.581402 3.974033 3.136857 3.255700 3.164594 18 C 2.152051 2.527993 2.711691 3.377658 3.068367 19 C 3.687357 4.374586 3.297862 3.793576 2.798756 20 C 2.909878 3.642134 3.055020 3.864454 2.731461 21 H 2.444921 2.506913 3.421830 4.088770 3.946057 22 O 4.753914 5.512484 4.154661 4.576198 3.349569 23 H 3.650397 4.412421 3.935341 4.843757 3.434297 6 7 8 9 10 6 H 0.000000 7 C 2.170441 0.000000 8 H 2.507580 1.102270 0.000000 9 C 3.988541 2.521311 3.511201 0.000000 10 C 3.477052 1.489018 2.208844 1.522857 0.000000 11 H 4.507273 3.257810 4.215421 1.126016 2.170118 12 H 4.931756 3.295322 4.173595 1.122705 2.178597 13 H 4.306970 2.149336 2.490214 2.179074 1.122706 14 H 3.833696 2.118677 2.595402 2.169317 1.126181 15 O 4.600437 4.776002 5.564215 4.513491 5.223288 16 C 3.823887 3.719286 4.435378 3.806268 4.253167 17 O 3.304701 3.629860 4.058483 4.573876 4.591320 18 C 3.887410 2.940341 3.692761 2.712920 3.095165 19 C 2.990759 2.775199 2.927487 4.254129 3.841468 20 C 3.403754 2.201400 2.602370 3.093219 2.739634 21 H 4.863203 3.672933 4.451807 2.709935 3.394508 22 O 3.181137 3.299060 3.058394 5.236150 4.561833 23 H 4.105083 2.484810 2.572677 3.400414 2.741766 11 12 13 14 15 11 H 0.000000 12 H 1.801331 0.000000 13 H 2.904013 2.289692 0.000000 14 H 2.258645 2.898426 1.801755 0.000000 15 O 5.300407 4.642807 5.647020 6.195097 0.000000 16 C 4.741305 3.974789 4.600291 5.277258 1.220659 17 O 5.532592 4.910305 4.928481 5.557408 2.235160 18 C 3.780183 2.694397 3.250009 4.194294 2.503520 19 C 5.279408 4.595373 4.005275 4.790088 3.407910 20 C 4.193809 3.244886 2.718966 3.812976 3.537809 21 H 3.707229 2.259693 3.370517 4.465310 2.936831 22 O 6.214181 5.650324 4.683274 5.371381 4.439449 23 H 4.477254 3.372237 2.293406 3.747435 4.541982 16 17 18 19 20 16 C 0.000000 17 O 1.409360 0.000000 18 C 1.488330 2.358629 0.000000 19 C 2.279940 1.409928 2.327642 0.000000 20 C 2.329118 2.359684 1.406316 1.488283 0.000000 21 H 2.253703 3.347419 1.092748 3.350118 2.233648 22 O 3.407229 2.234751 3.536361 1.220537 2.503575 23 H 3.353696 3.349624 2.234870 2.253139 1.092533 21 22 23 21 H 0.000000 22 O 4.537736 0.000000 23 H 2.700714 2.935424 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 -1.232701 -1.353439 0.302991 2 1 0 -1.058345 -2.434455 0.179864 3 6 0 -0.736964 -0.692132 1.422765 4 1 0 -0.192290 -1.241223 2.205707 5 6 0 -0.761245 0.706605 1.429403 6 1 0 -0.236854 1.266150 2.218869 7 6 0 -1.281054 1.361467 0.318507 8 1 0 -1.152151 2.450482 0.207017 9 6 0 -2.371156 -0.773393 -0.463198 10 6 0 -2.393680 0.749292 -0.458975 11 1 0 -3.322635 -1.157316 0.000700 12 1 0 -2.356391 -1.153361 -1.519546 13 1 0 -2.383299 1.136164 -1.512869 14 1 0 -3.359562 1.101027 0.001065 15 8 0 1.869530 -2.220050 0.080276 16 6 0 1.411752 -1.139197 -0.254694 17 8 0 2.082588 -0.000431 0.234680 18 6 0 0.265740 -0.700128 -1.096716 19 6 0 1.422916 1.140687 -0.265898 20 6 0 0.269531 0.706178 -1.100099 21 1 0 -0.134268 -1.347084 -1.881280 22 8 0 1.893824 2.219275 0.057527 23 1 0 -0.130577 1.353626 -1.883906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507695 0.8944198 0.6736296 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 425.4439828227 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= 12.561017 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.392512 Diff=-0.130D+02 RMSDP= 0.516D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.278462 Diff=-0.886D+00 RMSDP= 0.242D-02. It= 4 PL= 0.315D-02 DiagD=F ESCF= -1.417108 Diff=-0.139D+00 RMSDP= 0.296D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= -1.377619 Diff= 0.395D-01 RMSDP= 0.131D-03. It= 6 PL= 0.728D-03 DiagD=F ESCF= -1.378038 Diff=-0.419D-03 RMSDP= 0.135D-03. It= 7 PL= 0.205D-03 DiagD=F ESCF= -1.378319 Diff=-0.282D-03 RMSDP= 0.175D-04. It= 8 PL= 0.129D-03 DiagD=F ESCF= -1.378194 Diff= 0.125D-03 RMSDP= 0.125D-04. It= 9 PL= 0.843D-04 DiagD=F ESCF= -1.378197 Diff=-0.281D-05 RMSDP= 0.280D-04. It= 10 PL= 0.633D-05 DiagD=F ESCF= -1.378205 Diff=-0.841D-05 RMSDP= 0.175D-05. It= 11 PL= 0.414D-05 DiagD=F ESCF= -1.378200 Diff= 0.547D-05 RMSDP= 0.125D-05. It= 12 PL= 0.267D-05 DiagD=F ESCF= -1.378200 Diff=-0.252D-07 RMSDP= 0.237D-05. It= 13 PL= 0.887D-06 DiagD=F ESCF= -1.378200 Diff=-0.582D-07 RMSDP= 0.331D-06. It= 14 PL= 0.564D-06 DiagD=F ESCF= -1.378200 Diff= 0.297D-07 RMSDP= 0.247D-06. 3-point extrapolation. It= 15 PL= 0.450D-06 DiagD=F ESCF= -1.378200 Diff=-0.964D-09 RMSDP= 0.612D-06. It= 16 PL= 0.173D-05 DiagD=F ESCF= -1.378200 Diff=-0.424D-09 RMSDP= 0.289D-06. It= 17 PL= 0.490D-06 DiagD=F ESCF= -1.378200 Diff= 0.875D-09 RMSDP= 0.217D-06. It= 18 PL= 0.369D-06 DiagD=F ESCF= -1.378200 Diff=-0.766D-09 RMSDP= 0.616D-06. It= 19 PL= 0.685D-07 DiagD=F ESCF= -1.378200 Diff=-0.349D-08 RMSDP= 0.180D-07. Energy= -0.050648906552 NIter= 20. Dipole moment= -2.223054 -0.001331 -0.805293 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001097522 0.002788664 -0.001586109 2 1 0.000066457 0.000787799 -0.001011631 3 6 0.001091355 0.000242819 -0.001504644 4 1 -0.000217381 -0.000137471 -0.000077207 5 6 0.001405027 0.000202866 0.001894299 6 1 -0.000196820 -0.000204302 0.000090190 7 6 0.000622451 0.001754057 -0.000080195 8 1 -0.000234072 -0.000733494 -0.000123703 9 6 0.000527973 0.000119581 -0.000065084 10 6 0.000536050 -0.000467529 0.000068444 11 1 -0.000021148 0.000043942 0.000009798 12 1 -0.000002206 0.000212754 0.000053609 13 1 -0.000066596 0.000047427 -0.000142901 14 1 0.000077860 0.000038241 0.000047981 15 8 -0.000101983 -0.000501142 -0.000466199 16 6 -0.001524116 -0.002690251 0.001061195 17 8 0.000179818 -0.000365093 -0.000126928 18 6 -0.000910941 -0.002230428 0.004077802 19 6 -0.000037528 -0.000587382 -0.000025880 20 6 -0.001606783 -0.002784850 -0.001749289 21 1 -0.000065539 0.001830129 -0.000487140 22 8 -0.000181700 -0.000374779 0.000646106 23 1 -0.000437697 0.003008442 -0.000502515 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077802 RMS 0.001133157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002403857 RMS 0.000560039 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03774 0.00165 0.00565 0.00776 0.00814 Eigenvalues --- 0.00960 0.01056 0.01128 0.01214 0.01354 Eigenvalues --- 0.01625 0.01918 0.02082 0.02145 0.02414 Eigenvalues --- 0.02626 0.03245 0.03454 0.03558 0.04144 Eigenvalues --- 0.04182 0.04704 0.06383 0.07534 0.08133 Eigenvalues --- 0.08399 0.08542 0.08670 0.09137 0.09913 Eigenvalues --- 0.10504 0.11023 0.11205 0.12502 0.14292 Eigenvalues --- 0.16609 0.17367 0.17617 0.23088 0.28461 Eigenvalues --- 0.30487 0.30901 0.31384 0.31656 0.31831 Eigenvalues --- 0.32513 0.33770 0.34151 0.35264 0.35753 Eigenvalues --- 0.36363 0.36706 0.38374 0.39524 0.39661 Eigenvalues --- 0.40338 0.44587 0.49105 0.54931 0.62071 Eigenvalues --- 0.67544 1.17453 1.185311000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01111 -0.10934 -0.01475 0.10819 0.39716 R6 R7 R8 R9 R10 1 0.16782 0.01164 0.22757 0.00142 0.09896 R11 R12 R13 R14 R15 1 -0.01151 0.21757 -0.00004 -0.09686 0.01303 R16 R17 R18 R19 R20 1 -0.01203 -0.00710 0.07066 0.35393 0.16208 R21 R22 R23 R24 R25 1 0.20660 0.00402 0.00205 0.00036 0.13265 R26 R27 R28 R29 R30 1 0.00075 0.00138 0.10900 -0.01466 -0.03973 R31 R32 R33 R34 R35 1 -0.00322 0.00494 0.00286 0.00040 -0.11505 R36 R37 R38 R39 A1 1 -0.01506 0.01277 -0.00401 -0.01558 0.02927 A2 A3 A4 A5 A6 1 -0.00086 0.03905 0.02036 0.01727 -0.03958 A7 A8 A9 A10 A11 1 -0.03370 0.00627 0.02318 0.02589 0.03212 A12 A13 A14 A15 A16 1 -0.00393 0.01206 -0.01843 0.01426 -0.00474 A17 A18 A19 A20 A21 1 -0.00083 -0.00393 0.01145 0.01396 -0.01559 A22 A23 A24 A25 A26 1 0.00141 -0.00629 -0.00679 0.00640 0.00800 A27 A28 A29 A30 A31 1 -0.01441 -0.00922 0.02230 0.01121 0.06268 A32 A33 A34 A35 A36 1 -0.01301 0.00959 0.00341 0.01501 0.06432 A37 D1 D2 D3 D4 1 0.01182 -0.05665 -0.07340 0.14501 0.12826 D5 D6 D7 D8 D9 1 0.08490 0.09610 0.10351 -0.11590 -0.10470 D10 D11 D12 D13 D14 1 -0.09729 0.00777 -0.01811 -0.00279 -0.02867 D15 D16 D17 D18 D19 1 0.06107 -0.10064 0.02932 -0.13239 0.10216 D20 D21 D22 D23 D24 1 0.08118 0.09055 -0.05923 -0.08022 -0.07085 D25 D26 D27 D28 D29 1 0.00377 0.03158 0.02056 -0.01511 0.01270 D30 D31 D32 D33 D34 1 0.00168 -0.02305 0.00475 -0.00626 0.05536 D35 D36 D37 D38 D39 1 0.06021 -0.03245 0.18097 -0.03861 0.17481 D40 D41 D42 D43 D44 1 -0.05890 -0.05421 0.00242 0.20226 -0.20817 D45 D46 D47 D48 D49 1 -0.00833 0.03455 -0.16888 0.02862 -0.17482 RFO step: Lambda0=1.096784760D-04 Lambda=-1.63164645D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.03006268 RMS(Int)= 0.00041703 Iteration 2 RMS(Cart)= 0.00052761 RMS(Int)= 0.00016736 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08227 -0.00027 0.00000 0.00064 0.00059 2.08286 R2 2.63003 -0.00069 0.00000 0.00124 0.00114 2.63117 R3 2.81536 0.00018 0.00000 0.00075 0.00056 2.81592 R4 5.12323 0.00190 0.00000 0.11777 0.11724 5.24047 R5 4.06679 0.00093 0.00000 0.00150 0.00194 4.06873 R6 4.62023 -0.00124 0.00000 -0.06658 -0.06706 4.55317 R7 5.33422 0.00097 0.00000 0.12992 0.12990 5.46412 R8 4.77721 0.00119 0.00000 0.03017 0.03027 4.80749 R9 2.07970 0.00023 0.00000 0.00019 0.00019 2.07990 R10 2.64366 0.00162 0.00000 -0.00146 -0.00149 2.64217 R11 5.22013 0.00174 0.00000 0.12095 0.12109 5.34122 R12 5.12435 -0.00078 0.00000 -0.02465 -0.02453 5.09983 R13 2.07984 0.00017 0.00000 0.00017 0.00017 2.08001 R14 2.62742 -0.00143 0.00000 0.00218 0.00206 2.62948 R15 5.28888 0.00087 0.00000 0.09570 0.09602 5.38490 R16 2.08299 -0.00004 0.00000 -0.00007 -0.00013 2.08286 R17 2.81384 0.00017 0.00000 0.00109 0.00081 2.81465 R18 5.24437 0.00166 0.00000 0.08425 0.08349 5.32785 R19 4.16004 0.00013 0.00000 -0.04203 -0.04155 4.11849 R20 4.69561 -0.00240 0.00000 -0.12409 -0.12461 4.57100 R21 4.91777 -0.00020 0.00000 -0.04780 -0.04769 4.87008 R22 2.87778 0.00027 0.00000 0.00021 0.00011 2.87789 R23 2.12786 0.00003 0.00000 0.00003 0.00003 2.12789 R24 2.12160 -0.00022 0.00000 -0.00045 -0.00045 2.12116 R25 5.12668 0.00033 0.00000 0.01650 0.01671 5.14338 R26 2.12161 -0.00019 0.00000 -0.00033 -0.00035 2.12126 R27 2.12817 0.00006 0.00000 -0.00004 -0.00004 2.12813 R28 5.17716 0.00035 0.00000 -0.00547 -0.00517 5.17199 R29 5.09167 0.00031 0.00000 0.04208 0.04207 5.13374 R30 5.13810 0.00030 0.00000 0.00809 0.00818 5.14628 R31 2.30671 0.00058 0.00000 -0.00017 -0.00017 2.30654 R32 2.66331 -0.00001 0.00000 -0.00062 -0.00069 2.66262 R33 2.81254 -0.00009 0.00000 0.00052 0.00084 2.81338 R34 2.66438 0.00027 0.00000 -0.00068 -0.00074 2.66364 R35 2.65755 -0.00208 0.00000 0.00173 0.00194 2.65949 R36 2.06499 0.00026 0.00000 0.00056 0.00077 2.06577 R37 2.81245 -0.00076 0.00000 0.00038 0.00078 2.81323 R38 2.30648 0.00064 0.00000 0.00001 0.00001 2.30649 R39 2.06459 0.00023 0.00000 -0.00030 -0.00007 2.06451 A1 2.09405 -0.00031 0.00000 -0.00089 -0.00096 2.09309 A2 2.03243 0.00038 0.00000 -0.00104 -0.00113 2.03131 A3 2.09551 0.00013 0.00000 -0.00152 -0.00135 2.09416 A4 2.10785 0.00003 0.00000 -0.00059 -0.00057 2.10728 A5 2.06317 -0.00009 0.00000 0.00037 0.00033 2.06350 A6 2.09910 0.00004 0.00000 0.00043 0.00045 2.09955 A7 2.09838 -0.00004 0.00000 0.00067 0.00073 2.09911 A8 2.06419 0.00004 0.00000 -0.00013 -0.00022 2.06397 A9 2.10807 -0.00001 0.00000 -0.00065 -0.00060 2.10747 A10 2.09720 -0.00028 0.00000 -0.00187 -0.00193 2.09527 A11 2.09776 0.00028 0.00000 -0.00037 -0.00018 2.09758 A12 2.02723 0.00023 0.00000 0.00166 0.00160 2.02883 A13 1.98141 -0.00005 0.00000 0.00047 0.00040 1.98181 A14 1.87663 0.00012 0.00000 -0.00032 -0.00028 1.87635 A15 1.91991 -0.00010 0.00000 0.00044 0.00045 1.92036 A16 1.90422 -0.00002 0.00000 -0.00029 -0.00031 1.90391 A17 1.91899 0.00001 0.00000 -0.00044 -0.00039 1.91861 A18 1.85808 0.00006 0.00000 0.00012 0.00011 1.85819 A19 1.98392 0.00009 0.00000 -0.00059 -0.00058 1.98335 A20 1.91937 -0.00007 0.00000 0.00067 0.00064 1.92002 A21 1.87461 -0.00002 0.00000 0.00067 0.00066 1.87528 A22 1.91964 -0.00002 0.00000 -0.00056 -0.00053 1.91911 A23 1.90298 -0.00005 0.00000 0.00033 0.00030 1.90328 A24 1.85851 0.00008 0.00000 -0.00049 -0.00047 1.85805 A25 2.02825 0.00028 0.00000 0.00026 0.00022 2.02847 A26 2.35356 0.00008 0.00000 -0.00095 -0.00099 2.35257 A27 1.90137 -0.00037 0.00000 0.00069 0.00077 1.90214 A28 1.88385 -0.00016 0.00000 0.00015 0.00016 1.88401 A29 1.86951 0.00029 0.00000 -0.00097 -0.00102 1.86849 A30 2.10994 0.00024 0.00000 -0.00183 -0.00186 2.10808 A31 2.20347 -0.00030 0.00000 -0.00036 -0.00045 2.20302 A32 1.90213 -0.00032 0.00000 0.00021 0.00031 1.90244 A33 2.02709 0.00018 0.00000 0.00048 0.00043 2.02751 A34 2.35397 0.00014 0.00000 -0.00069 -0.00074 2.35322 A35 1.86784 0.00056 0.00000 -0.00007 -0.00021 1.86763 A36 2.20601 -0.00049 0.00000 0.00083 0.00079 2.20679 A37 2.10938 0.00022 0.00000 -0.00054 -0.00051 2.10887 D1 -0.02834 -0.00026 0.00000 0.00774 0.00770 -0.02064 D2 2.94073 -0.00039 0.00000 0.00913 0.00912 2.94985 D3 2.73168 0.00044 0.00000 -0.00278 -0.00268 2.72900 D4 -0.58243 0.00032 0.00000 -0.00140 -0.00126 -0.58369 D5 -2.94949 0.00026 0.00000 -0.00555 -0.00553 -2.95502 D6 1.22565 0.00024 0.00000 -0.00525 -0.00520 1.22045 D7 -0.79091 0.00016 0.00000 -0.00545 -0.00541 -0.79632 D8 0.56065 -0.00028 0.00000 0.00457 0.00446 0.56512 D9 -1.54739 -0.00030 0.00000 0.00487 0.00479 -1.54261 D10 2.71923 -0.00038 0.00000 0.00468 0.00459 2.72381 D11 -2.97162 0.00012 0.00000 -0.00088 -0.00092 -2.97254 D12 0.00180 0.00005 0.00000 -0.00164 -0.00162 0.00017 D13 -0.00165 0.00000 0.00000 0.00039 0.00039 -0.00126 D14 2.97177 -0.00008 0.00000 -0.00036 -0.00031 2.97145 D15 -2.94851 0.00029 0.00000 0.00049 0.00050 -2.94801 D16 0.57519 -0.00045 0.00000 0.00186 0.00170 0.57689 D17 0.02393 0.00021 0.00000 -0.00014 -0.00007 0.02386 D18 -2.73555 -0.00052 0.00000 0.00123 0.00112 -2.73443 D19 -0.54688 0.00042 0.00000 0.00160 0.00174 -0.54514 D20 -2.70772 0.00044 0.00000 0.00225 0.00237 -2.70535 D21 1.55978 0.00039 0.00000 0.00212 0.00222 1.56200 D22 2.96209 -0.00018 0.00000 0.00364 0.00362 2.96570 D23 0.80125 -0.00016 0.00000 0.00429 0.00425 0.80549 D24 -1.21443 -0.00021 0.00000 0.00416 0.00410 -1.21033 D25 -0.00822 -0.00014 0.00000 -0.00445 -0.00447 -0.01269 D26 2.15247 -0.00018 0.00000 -0.00443 -0.00446 2.14801 D27 -2.09887 -0.00013 0.00000 -0.00515 -0.00515 -2.10402 D28 2.08422 -0.00003 0.00000 -0.00476 -0.00478 2.07944 D29 -2.03827 -0.00008 0.00000 -0.00474 -0.00477 -2.04304 D30 -0.00643 -0.00003 0.00000 -0.00546 -0.00546 -0.01189 D31 -2.16729 0.00003 0.00000 -0.00503 -0.00505 -2.17234 D32 -0.00660 -0.00002 0.00000 -0.00501 -0.00504 -0.01164 D33 2.02524 0.00004 0.00000 -0.00573 -0.00573 2.01951 D34 3.13069 0.00007 0.00000 -0.00074 -0.00086 3.12983 D35 -0.00820 0.00028 0.00000 -0.00083 -0.00090 -0.00911 D36 -3.13661 0.00014 0.00000 0.00100 0.00110 -3.13551 D37 -0.43399 0.00053 0.00000 -0.00549 -0.00569 -0.43967 D38 0.00157 -0.00012 0.00000 0.00111 0.00116 0.00273 D39 2.70419 0.00027 0.00000 -0.00537 -0.00563 2.69856 D40 0.01153 -0.00032 0.00000 0.00025 0.00033 0.01186 D41 -3.12862 -0.00003 0.00000 0.00290 0.00303 -3.12560 D42 0.00533 -0.00007 0.00000 -0.00093 -0.00093 0.00440 D43 2.67793 0.00068 0.00000 -0.00065 -0.00098 2.67695 D44 -2.66698 -0.00068 0.00000 0.00650 0.00681 -2.66017 D45 0.00563 0.00007 0.00000 0.00677 0.00676 0.01239 D46 -0.01057 0.00024 0.00000 0.00045 0.00041 -0.01016 D47 -2.71450 -0.00022 0.00000 -0.00024 0.00004 -2.71446 D48 3.12920 -0.00013 0.00000 -0.00290 -0.00301 3.12619 D49 0.42527 -0.00059 0.00000 -0.00359 -0.00338 0.42189 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.131557 0.001800 NO RMS Displacement 0.030109 0.001200 NO Predicted change in Energy=-8.014400D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444063 -0.425675 -2.672634 2 1 0 -0.463858 -0.822744 -3.700637 3 6 0 -1.614965 0.051669 -2.089725 4 1 0 -2.561666 0.055872 -2.651094 5 6 0 -1.606452 0.327937 -0.719143 6 1 0 -2.546545 0.552678 -0.192599 7 6 0 -0.428518 0.111401 -0.010800 8 1 0 -0.433534 0.141571 1.090977 9 6 0 0.880441 0.029880 -2.164086 10 6 0 0.890754 0.321641 -0.669417 11 1 0 1.154044 0.967633 -2.724183 12 1 0 1.669039 -0.729760 -2.411055 13 1 0 1.676253 -0.300190 -0.163088 14 1 0 1.181631 1.397376 -0.506890 15 8 0 -2.309366 -3.123983 -3.041729 16 6 0 -1.768350 -2.769398 -2.006666 17 8 0 -2.573931 -2.771599 -0.850678 18 6 0 -0.398401 -2.315197 -1.641439 19 6 0 -1.777891 -2.351940 0.234220 20 6 0 -0.405149 -2.053750 -0.258609 21 1 0 0.467564 -2.613289 -2.238297 22 8 0 -2.327978 -2.315737 1.323170 23 1 0 0.453874 -2.100199 0.414789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102201 0.000000 3 C 1.392355 2.164413 0.000000 4 H 2.171772 2.504856 1.100634 0.000000 5 C 2.394830 3.393950 1.398175 2.172300 0.000000 6 H 3.395317 4.305311 2.172081 2.508235 1.100696 7 C 2.715520 3.806412 2.394400 3.394783 1.391461 8 H 3.806133 4.887779 3.394220 4.305739 2.164949 9 C 1.490121 2.212487 2.496610 3.476486 2.891598 10 C 2.520535 3.511821 2.892886 3.989596 2.497709 11 H 2.120827 2.603175 2.984785 3.826636 3.471273 12 H 2.150835 2.494177 3.390954 4.309722 3.835379 13 H 3.287751 4.167421 3.829864 4.927161 3.388199 14 H 3.264482 4.223339 3.483855 4.517689 2.993687 15 O 3.300977 3.022542 3.387221 3.213679 4.219507 16 C 2.773136 2.891487 2.826454 3.004461 3.358185 17 O 3.655027 4.046320 3.228884 3.352051 3.249682 18 C 2.153077 2.544012 2.698711 3.364683 3.048963 19 C 3.733550 4.421338 3.347327 3.838867 2.849567 20 C 2.911985 3.656006 3.041287 3.850332 2.706964 21 H 2.409433 2.492396 3.385410 4.058455 3.906428 22 O 4.804989 5.562608 4.214362 4.633996 3.417697 23 H 3.625259 4.405775 3.896565 4.810589 3.380324 6 7 8 9 10 6 H 0.000000 7 C 2.171132 0.000000 8 H 2.506271 1.102201 0.000000 9 C 3.988022 2.521242 3.512042 0.000000 10 C 3.477896 1.489448 2.210238 1.522914 0.000000 11 H 4.502828 3.255777 4.214051 1.126032 2.169952 12 H 4.933290 3.296744 4.176632 1.122467 2.178182 13 H 4.308164 2.150038 2.493798 2.178591 1.122520 14 H 3.835569 2.119533 2.595955 2.169576 1.126158 15 O 4.657427 4.815789 5.591229 4.570774 5.266968 16 C 3.864274 3.752016 4.455430 3.857049 4.291105 17 O 3.388899 3.690512 4.103399 4.637457 4.648121 18 C 3.865018 2.923742 3.674648 2.721761 3.091870 19 C 3.034767 2.819378 2.959548 4.300195 3.884104 20 C 3.373930 2.179412 2.577135 3.102434 2.736898 21 H 4.826290 3.631617 4.414215 2.676251 3.354741 22 O 3.251635 3.358337 3.111462 5.287422 4.613719 23 H 4.050826 2.418867 2.504048 3.371912 2.689177 11 12 13 14 15 11 H 0.000000 12 H 1.801225 0.000000 13 H 2.905045 2.288655 0.000000 14 H 2.258723 2.896225 1.801272 0.000000 15 O 5.370043 4.685910 5.669704 6.249412 0.000000 16 C 4.797980 4.017374 4.621802 5.321064 1.220567 17 O 5.602648 4.960512 4.964343 5.621636 2.234921 18 C 3.789379 2.716658 3.248071 4.191289 2.503344 19 C 5.326158 4.637918 4.037158 4.833776 3.407397 20 C 4.199868 3.269286 2.723294 3.806546 3.537965 21 H 3.678361 2.240774 3.334344 4.426409 2.935583 22 O 6.267860 5.695253 4.722845 5.427126 4.439138 23 H 4.444657 3.367510 2.251263 3.689465 4.542152 16 17 18 19 20 16 C 0.000000 17 O 1.408997 0.000000 18 C 1.488774 2.359351 0.000000 19 C 2.279459 1.409537 2.328614 0.000000 20 C 2.329414 2.359972 1.407344 1.488698 0.000000 21 H 2.253293 3.346825 1.093158 3.350181 2.234698 22 O 3.406875 2.234707 3.537255 1.220540 2.503585 23 H 3.354034 3.349595 2.236217 2.253166 1.092494 21 22 23 21 H 0.000000 22 O 4.537360 0.000000 23 H 2.702279 2.934334 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 1.271831 1.352047 0.302054 2 1 0 1.110171 2.436742 0.191833 3 6 0 0.790690 0.688923 1.427853 4 1 0 0.264961 1.239137 2.223007 5 6 0 0.804712 -0.709181 1.428264 6 1 0 0.290952 -1.268963 2.224647 7 6 0 1.298824 -1.363339 0.303944 8 1 0 1.158406 -2.450800 0.191871 9 6 0 2.393863 0.766448 -0.484445 10 6 0 2.402673 -0.756427 -0.490808 11 1 0 3.355341 1.138328 -0.031441 12 1 0 2.367926 1.153291 -1.537827 13 1 0 2.368896 -1.135346 -1.546901 14 1 0 3.374025 -1.120222 -0.052221 15 8 0 -1.902398 2.226520 0.065378 16 6 0 -1.437628 1.143040 -0.250603 17 8 0 -2.126315 0.008380 0.222187 18 6 0 -0.266525 0.698419 -1.055139 19 6 0 -1.455525 -1.136347 -0.253667 20 6 0 -0.275242 -0.708898 -1.053943 21 1 0 0.154592 1.341153 -1.832664 22 8 0 -1.940950 -2.212442 0.056331 23 1 0 0.146004 -1.361093 -1.822536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570310 0.8733071 0.6598376 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 423.8650160597 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= 206.741066 Diff= 0.202D+03 RMSDP= 0.188D+00. It= 2 PL= 0.141D+00 DiagD=T ESCF= 33.217481 Diff=-0.174D+03 RMSDP= 0.354D-01. It= 3 PL= 0.498D-01 DiagD=T ESCF= 5.418066 Diff=-0.278D+02 RMSDP= 0.224D-01. It= 4 PL= 0.303D-01 DiagD=F ESCF= -3.158462 Diff=-0.858D+01 RMSDP= 0.492D-02. It= 5 PL= 0.132D-01 DiagD=F ESCF= -1.240494 Diff= 0.192D+01 RMSDP= 0.234D-02. It= 6 PL= 0.105D-01 DiagD=F ESCF= -1.346236 Diff=-0.106D+00 RMSDP= 0.366D-02. It= 7 PL= 0.327D-02 DiagD=F ESCF= -1.501383 Diff=-0.155D+00 RMSDP= 0.357D-03. It= 8 PL= 0.964D-03 DiagD=F ESCF= -1.398424 Diff= 0.103D+00 RMSDP= 0.230D-03. It= 9 PL= 0.540D-03 DiagD=F ESCF= -1.399414 Diff=-0.990D-03 RMSDP= 0.267D-03. It= 10 PL= 0.820D-04 DiagD=F ESCF= -1.400283 Diff=-0.869D-03 RMSDP= 0.341D-04. It= 11 PL= 0.490D-04 DiagD=F ESCF= -1.399836 Diff= 0.447D-03 RMSDP= 0.236D-04. It= 12 PL= 0.319D-04 DiagD=F ESCF= -1.399845 Diff=-0.898D-05 RMSDP= 0.450D-04. It= 13 PL= 0.101D-04 DiagD=F ESCF= -1.399866 Diff=-0.207D-04 RMSDP= 0.613D-05. It= 14 PL= 0.101D-04 DiagD=F ESCF= -1.399855 Diff= 0.113D-04 RMSDP= 0.394D-05. It= 15 PL= 0.673D-05 DiagD=F ESCF= -1.399855 Diff=-0.241D-06 RMSDP= 0.809D-05. It= 16 PL= 0.139D-05 DiagD=F ESCF= -1.399855 Diff=-0.642D-06 RMSDP= 0.981D-06. It= 17 PL= 0.129D-05 DiagD=F ESCF= -1.399855 Diff= 0.369D-06 RMSDP= 0.594D-06. It= 18 PL= 0.922D-06 DiagD=F ESCF= -1.399855 Diff=-0.550D-08 RMSDP= 0.132D-05. It= 19 PL= 0.286D-06 DiagD=F ESCF= -1.399855 Diff=-0.171D-07 RMSDP= 0.134D-06. It= 20 PL= 0.212D-06 DiagD=F ESCF= -1.399855 Diff= 0.106D-07 RMSDP= 0.765D-07. Energy= -0.051444735580 NIter= 21. Dipole moment= 2.277193 -0.011573 -0.775423 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190708 0.001520386 -0.000748613 2 1 0.000114736 0.000331563 -0.000438167 3 6 0.000263271 0.000558397 -0.000660581 4 1 -0.000075665 -0.000037409 -0.000009427 5 6 0.000458467 0.000451834 0.000655194 6 1 -0.000044300 -0.000068249 0.000007688 7 6 -0.000338558 0.000747357 0.000048296 8 1 -0.000050259 -0.000088719 0.000036320 9 6 0.000258337 0.000013833 0.000007465 10 6 0.000276339 -0.000085130 -0.000037738 11 1 -0.000024602 0.000014487 -0.000023793 12 1 0.000071396 0.000079134 -0.000002780 13 1 0.000036771 0.000010124 -0.000039903 14 1 0.000030396 0.000013614 0.000027644 15 8 -0.000045334 -0.000321131 -0.000224782 16 6 -0.000600374 -0.001148429 0.000441123 17 8 0.000161134 -0.000243623 0.000066475 18 6 0.000037841 -0.001266397 0.001634544 19 6 -0.000002869 -0.000050965 -0.000009354 20 6 -0.000304413 -0.001087027 -0.000804665 21 1 -0.000227716 0.000417607 0.000024836 22 8 0.000000729 -0.000167115 0.000212170 23 1 -0.000186037 0.000405858 -0.000161952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634544 RMS 0.000460017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000850045 RMS 0.000201293 Search for a saddle point. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03722 0.00165 0.00516 0.00699 0.00816 Eigenvalues --- 0.00949 0.01059 0.01122 0.01213 0.01360 Eigenvalues --- 0.01631 0.01918 0.02103 0.02257 0.02414 Eigenvalues --- 0.02629 0.03245 0.03454 0.03559 0.04144 Eigenvalues --- 0.04183 0.04705 0.06380 0.07530 0.08118 Eigenvalues --- 0.08396 0.08522 0.08668 0.09134 0.09911 Eigenvalues --- 0.10500 0.11021 0.11205 0.12496 0.14290 Eigenvalues --- 0.16606 0.17363 0.17616 0.23052 0.28458 Eigenvalues --- 0.30484 0.30892 0.31383 0.31648 0.31824 Eigenvalues --- 0.32491 0.33713 0.34109 0.35215 0.35750 Eigenvalues --- 0.36355 0.36691 0.38353 0.39516 0.39648 Eigenvalues --- 0.40330 0.44569 0.49099 0.54923 0.62047 Eigenvalues --- 0.67542 1.17452 1.185321000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01092 -0.10999 -0.01428 0.12555 0.39858 R6 R7 R8 R9 R10 1 0.15998 0.02899 0.23334 0.00139 0.09833 R11 R12 R13 R14 R15 1 0.00072 0.21625 -0.00005 -0.09634 0.02317 R16 R17 R18 R19 R20 1 -0.01201 -0.00629 0.08593 0.34862 0.14420 R21 R22 R23 R24 R25 1 0.19970 0.00420 0.00208 0.00034 0.13503 R26 R27 R28 R29 R30 1 0.00088 0.00138 0.10814 -0.00834 -0.03925 R31 R32 R33 R34 R35 1 -0.00335 0.00522 0.00175 0.00060 -0.11508 R36 R37 R38 R39 A1 1 -0.01507 0.01214 -0.00409 -0.01610 0.03058 A2 A3 A4 A5 A6 1 -0.00043 0.03898 0.02019 0.01776 -0.03988 A7 A8 A9 A10 A11 1 -0.03379 0.00643 0.02302 0.02605 0.03185 A12 A13 A14 A15 A16 1 -0.00356 0.01237 -0.01870 0.01446 -0.00473 A17 A18 A19 A20 A21 1 -0.00102 -0.00401 0.01122 0.01441 -0.01552 A22 A23 A24 A25 A26 1 0.00126 -0.00606 -0.00715 0.00656 0.00811 A27 A28 A29 A30 A31 1 -0.01469 -0.00912 0.02273 0.01182 0.06391 A32 A33 A34 A35 A36 1 -0.01319 0.00983 0.00334 0.01497 0.06552 A37 D1 D2 D3 D4 1 0.01168 -0.05543 -0.07205 0.14516 0.12854 D5 D6 D7 D8 D9 1 0.08449 0.09569 0.10325 -0.11560 -0.10440 D10 D11 D12 D13 D14 1 -0.09685 0.00760 -0.01881 -0.00288 -0.02928 D15 D16 D17 D18 D19 1 0.06132 -0.10036 0.02905 -0.13263 0.10261 D20 D21 D22 D23 D24 1 0.08166 0.09121 -0.05907 -0.08002 -0.07048 D25 D26 D27 D28 D29 1 0.00318 0.03126 0.01987 -0.01584 0.01224 D30 D31 D32 D33 D34 1 0.00084 -0.02399 0.00410 -0.00730 0.05609 D35 D36 D37 D38 D39 1 0.06003 -0.03371 0.18105 -0.03870 0.17605 D40 D41 D42 D43 D44 1 -0.05845 -0.05437 0.00277 0.20491 -0.20895 D45 D46 D47 D48 D49 1 -0.00681 0.03404 -0.17179 0.02889 -0.17694 RFO step: Lambda0=3.002039340D-05 Lambda=-2.76089995D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02117331 RMS(Int)= 0.00017820 Iteration 2 RMS(Cart)= 0.00022935 RMS(Int)= 0.00005328 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08286 -0.00011 0.00000 0.00049 0.00048 2.08334 R2 2.63117 -0.00025 0.00000 0.00203 0.00200 2.63317 R3 2.81592 0.00014 0.00000 0.00094 0.00084 2.81676 R4 5.24047 0.00074 0.00000 0.08685 0.08661 5.32707 R5 4.06873 0.00051 0.00000 0.00176 0.00189 4.07062 R6 4.55317 -0.00021 0.00000 -0.02834 -0.02849 4.52468 R7 5.46412 0.00045 0.00000 0.10698 0.10694 5.57105 R8 4.80749 0.00048 0.00000 0.01902 0.01906 4.82655 R9 2.07990 0.00007 0.00000 -0.00009 -0.00009 2.07980 R10 2.64217 0.00063 0.00000 -0.00193 -0.00192 2.64025 R11 5.34122 0.00085 0.00000 0.09819 0.09836 5.43958 R12 5.09983 0.00008 0.00000 0.00125 0.00123 5.10105 R13 2.08001 0.00003 0.00000 -0.00014 -0.00014 2.07987 R14 2.62948 -0.00047 0.00000 0.00287 0.00286 2.63234 R15 5.38490 0.00051 0.00000 0.07976 0.07983 5.46473 R16 2.08286 -0.00005 0.00000 0.00019 0.00017 2.08303 R17 2.81465 0.00029 0.00000 0.00162 0.00156 2.81621 R18 5.32785 0.00028 0.00000 0.03110 0.03092 5.35878 R19 4.11849 0.00024 0.00000 -0.02194 -0.02189 4.09660 R20 4.57100 -0.00038 0.00000 -0.03526 -0.03532 4.53568 R21 4.87008 0.00014 0.00000 -0.02166 -0.02163 4.84845 R22 2.87789 0.00012 0.00000 0.00010 0.00007 2.87796 R23 2.12789 0.00002 0.00000 0.00010 0.00010 2.12799 R24 2.12116 -0.00002 0.00000 -0.00015 -0.00016 2.12099 R25 5.14338 0.00018 0.00000 0.00924 0.00936 5.15274 R26 2.12126 -0.00001 0.00000 -0.00010 -0.00011 2.12115 R27 2.12813 0.00002 0.00000 -0.00006 -0.00006 2.12807 R28 5.17199 0.00010 0.00000 -0.01298 -0.01296 5.15902 R29 5.13374 0.00011 0.00000 0.01917 0.01922 5.15296 R30 5.14628 0.00004 0.00000 -0.00695 -0.00693 5.13935 R31 2.30654 0.00030 0.00000 -0.00009 -0.00009 2.30644 R32 2.66262 0.00003 0.00000 -0.00054 -0.00057 2.66205 R33 2.81338 -0.00006 0.00000 0.00095 0.00110 2.81447 R34 2.66364 0.00002 0.00000 -0.00055 -0.00060 2.66304 R35 2.65949 -0.00085 0.00000 0.00243 0.00250 2.66199 R36 2.06577 -0.00021 0.00000 0.00012 0.00019 2.06596 R37 2.81323 -0.00030 0.00000 -0.00003 0.00007 2.81330 R38 2.30649 0.00018 0.00000 0.00002 0.00002 2.30650 R39 2.06451 -0.00010 0.00000 0.00040 0.00042 2.06494 A1 2.09309 -0.00007 0.00000 0.00040 0.00036 2.09345 A2 2.03131 0.00009 0.00000 -0.00264 -0.00271 2.02860 A3 2.09416 0.00006 0.00000 -0.00242 -0.00238 2.09179 A4 2.10728 0.00002 0.00000 -0.00032 -0.00030 2.10698 A5 2.06350 -0.00001 0.00000 -0.00037 -0.00041 2.06309 A6 2.09955 -0.00002 0.00000 0.00092 0.00094 2.10050 A7 2.09911 -0.00002 0.00000 0.00108 0.00109 2.10020 A8 2.06397 0.00000 0.00000 -0.00060 -0.00063 2.06334 A9 2.10747 0.00001 0.00000 -0.00049 -0.00048 2.10699 A10 2.09527 -0.00005 0.00000 -0.00113 -0.00116 2.09411 A11 2.09758 0.00006 0.00000 -0.00302 -0.00299 2.09459 A12 2.02883 0.00005 0.00000 0.00064 0.00060 2.02943 A13 1.98181 -0.00001 0.00000 0.00010 0.00012 1.98193 A14 1.87635 -0.00001 0.00000 -0.00093 -0.00093 1.87541 A15 1.92036 0.00001 0.00000 0.00099 0.00097 1.92133 A16 1.90391 0.00003 0.00000 -0.00017 -0.00019 1.90372 A17 1.91861 -0.00002 0.00000 0.00020 0.00021 1.91881 A18 1.85819 0.00001 0.00000 -0.00025 -0.00024 1.85795 A19 1.98335 0.00000 0.00000 -0.00125 -0.00129 1.98206 A20 1.92002 0.00004 0.00000 0.00117 0.00117 1.92118 A21 1.87528 -0.00001 0.00000 0.00039 0.00041 1.87569 A22 1.91911 -0.00004 0.00000 -0.00016 -0.00013 1.91897 A23 1.90328 0.00002 0.00000 0.00043 0.00043 1.90371 A24 1.85805 0.00000 0.00000 -0.00054 -0.00054 1.85751 A25 2.02847 0.00011 0.00000 0.00007 0.00004 2.02851 A26 2.35257 0.00005 0.00000 -0.00090 -0.00093 2.35164 A27 1.90214 -0.00016 0.00000 0.00082 0.00088 1.90302 A28 1.88401 -0.00006 0.00000 0.00021 0.00020 1.88421 A29 1.86849 0.00012 0.00000 -0.00148 -0.00156 1.86692 A30 2.10808 -0.00001 0.00000 -0.00404 -0.00409 2.10400 A31 2.20302 -0.00007 0.00000 -0.00239 -0.00247 2.20055 A32 1.90244 -0.00011 0.00000 0.00018 0.00022 1.90266 A33 2.02751 0.00010 0.00000 0.00035 0.00033 2.02784 A34 2.35322 0.00001 0.00000 -0.00055 -0.00057 2.35265 A35 1.86763 0.00022 0.00000 0.00028 0.00028 1.86791 A36 2.20679 -0.00014 0.00000 -0.00367 -0.00373 2.20306 A37 2.10887 -0.00003 0.00000 -0.00363 -0.00371 2.10516 D1 -0.02064 -0.00011 0.00000 0.00667 0.00667 -0.01397 D2 2.94985 -0.00016 0.00000 0.00827 0.00830 2.95815 D3 2.72900 0.00013 0.00000 -0.00742 -0.00738 2.72161 D4 -0.58369 0.00009 0.00000 -0.00583 -0.00575 -0.58945 D5 -2.95502 0.00012 0.00000 -0.00837 -0.00836 -2.96338 D6 1.22045 0.00010 0.00000 -0.00757 -0.00755 1.21290 D7 -0.79632 0.00009 0.00000 -0.00727 -0.00725 -0.80358 D8 0.56512 -0.00008 0.00000 0.00458 0.00452 0.56963 D9 -1.54261 -0.00010 0.00000 0.00538 0.00533 -1.53727 D10 2.72381 -0.00011 0.00000 0.00568 0.00563 2.72944 D11 -2.97254 0.00004 0.00000 -0.00072 -0.00074 -2.97327 D12 0.00017 -0.00002 0.00000 -0.00086 -0.00087 -0.00069 D13 -0.00126 0.00000 0.00000 0.00075 0.00076 -0.00050 D14 2.97145 -0.00006 0.00000 0.00060 0.00063 2.97208 D15 -2.94801 0.00012 0.00000 -0.00162 -0.00161 -2.94962 D16 0.57689 -0.00008 0.00000 0.00874 0.00869 0.58558 D17 0.02386 0.00005 0.00000 -0.00161 -0.00158 0.02228 D18 -2.73443 -0.00015 0.00000 0.00875 0.00871 -2.72571 D19 -0.54514 0.00008 0.00000 -0.00922 -0.00917 -0.55432 D20 -2.70535 0.00011 0.00000 -0.00900 -0.00896 -2.71431 D21 1.56200 0.00010 0.00000 -0.00919 -0.00916 1.55285 D22 2.96570 -0.00009 0.00000 0.00110 0.00109 2.96679 D23 0.80549 -0.00006 0.00000 0.00131 0.00130 0.80680 D24 -1.21033 -0.00007 0.00000 0.00112 0.00111 -1.20923 D25 -0.01269 -0.00002 0.00000 0.00266 0.00267 -0.01002 D26 2.14801 -0.00001 0.00000 0.00317 0.00317 2.15118 D27 -2.10402 -0.00002 0.00000 0.00267 0.00269 -2.10134 D28 2.07944 -0.00002 0.00000 0.00142 0.00143 2.08087 D29 -2.04304 -0.00001 0.00000 0.00193 0.00192 -2.04112 D30 -0.01189 -0.00002 0.00000 0.00144 0.00144 -0.01045 D31 -2.17234 -0.00001 0.00000 0.00113 0.00115 -2.17119 D32 -0.01164 0.00001 0.00000 0.00164 0.00165 -0.00999 D33 2.01951 -0.00001 0.00000 0.00115 0.00117 2.02068 D34 3.12983 -0.00004 0.00000 -0.00305 -0.00307 3.12676 D35 -0.00911 0.00014 0.00000 -0.00050 -0.00051 -0.00962 D36 -3.13551 0.00017 0.00000 0.00535 0.00537 -3.13014 D37 -0.43967 0.00021 0.00000 -0.01102 -0.01107 -0.45074 D38 0.00273 -0.00006 0.00000 0.00213 0.00214 0.00487 D39 2.69856 -0.00001 0.00000 -0.01424 -0.01430 2.68427 D40 0.01186 -0.00017 0.00000 -0.00125 -0.00123 0.01062 D41 -3.12560 0.00003 0.00000 0.00201 0.00203 -3.12357 D42 0.00440 -0.00004 0.00000 -0.00279 -0.00279 0.00160 D43 2.67695 0.00006 0.00000 -0.01896 -0.01900 2.65795 D44 -2.66017 -0.00012 0.00000 0.01525 0.01533 -2.64484 D45 0.01239 -0.00002 0.00000 -0.00091 -0.00088 0.01151 D46 -0.01016 0.00013 0.00000 0.00259 0.00258 -0.00758 D47 -2.71446 0.00008 0.00000 0.01775 0.01779 -2.69668 D48 3.12619 -0.00012 0.00000 -0.00153 -0.00154 3.12465 D49 0.42189 -0.00017 0.00000 0.01363 0.01366 0.43555 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.092429 0.001800 NO RMS Displacement 0.021235 0.001200 NO Predicted change in Energy=-1.287709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437526 -0.414907 -2.677776 2 1 0 -0.453145 -0.800999 -3.710293 3 6 0 -1.607638 0.073694 -2.100099 4 1 0 -2.550116 0.091677 -2.668165 5 6 0 -1.604228 0.344608 -0.729461 6 1 0 -2.544120 0.578686 -0.206798 7 6 0 -0.431683 0.110800 -0.014720 8 1 0 -0.443380 0.138542 1.087159 9 6 0 0.887448 0.031945 -2.161491 10 6 0 0.892420 0.319541 -0.665949 11 1 0 1.167672 0.970175 -2.717604 12 1 0 1.673866 -0.730189 -2.407332 13 1 0 1.674297 -0.305689 -0.158328 14 1 0 1.185764 1.393859 -0.498757 15 8 0 -2.321988 -3.172894 -3.021602 16 6 0 -1.779880 -2.797707 -1.994462 17 8 0 -2.572094 -2.816493 -0.829789 18 6 0 -0.417420 -2.306413 -1.647314 19 6 0 -1.775533 -2.372787 0.244695 20 6 0 -0.415752 -2.042637 -0.263567 21 1 0 0.448158 -2.597584 -2.248321 22 8 0 -2.313463 -2.348893 1.340048 23 1 0 0.451274 -2.082140 0.400314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102454 0.000000 3 C 1.393414 2.165795 0.000000 4 H 2.172500 2.506031 1.100585 0.000000 5 C 2.394574 3.394520 1.397159 2.171923 0.000000 6 H 3.395687 4.306993 2.171774 2.509092 1.100621 7 C 2.714455 3.806455 2.394379 3.395422 1.392976 8 H 3.805400 4.888597 3.393864 4.306157 2.165673 9 C 1.490565 2.211283 2.496190 3.475217 2.890832 10 C 2.521035 3.512006 2.892666 3.988965 2.497581 11 H 2.120542 2.597987 2.981164 3.820491 3.468065 12 H 2.151864 2.495375 3.392475 4.311093 3.836188 13 H 3.289277 4.169868 3.832168 4.929792 3.390842 14 H 3.264174 4.221065 3.479976 4.512074 2.989684 15 O 3.357962 3.097218 3.449609 3.291563 4.259332 16 C 2.818966 2.948075 2.878502 3.065238 3.391936 17 O 3.706622 4.104810 3.301067 3.440576 3.307475 18 C 2.154078 2.554100 2.699360 3.367694 3.046125 19 C 3.763561 4.456586 3.392863 3.893369 2.891810 20 C 2.911766 3.663739 3.045045 3.859132 2.707115 21 H 2.394358 2.485443 3.374018 4.049450 3.895602 22 O 4.837597 5.600241 4.266348 4.698740 3.469990 23 H 3.611685 4.399589 3.890862 4.811381 3.374994 6 7 8 9 10 6 H 0.000000 7 C 2.172142 0.000000 8 H 2.506224 1.102290 0.000000 9 C 3.986904 2.520902 3.512291 0.000000 10 C 3.476748 1.490275 2.211449 1.522951 0.000000 11 H 4.498311 3.256078 4.214655 1.126083 2.169879 12 H 4.934258 3.296239 4.177187 1.122381 2.178304 13 H 4.310396 2.151567 2.496625 2.178483 1.122464 14 H 3.829071 2.120535 2.597125 2.169905 1.126128 15 O 4.695404 4.837069 5.601490 4.616413 5.298927 16 C 3.896131 3.767815 4.461410 3.892232 4.315480 17 O 3.451976 3.716819 4.115622 4.674982 4.675939 18 C 3.862866 2.916930 3.668217 2.726715 3.094251 19 C 3.083142 2.835742 2.964988 4.320177 3.898189 20 C 3.377056 2.167826 2.565690 3.099086 2.730038 21 H 4.817700 3.619176 4.405298 2.667384 3.348267 22 O 3.319134 3.380323 3.122258 5.308012 4.628417 23 H 4.052279 2.400178 2.490701 3.349991 2.664507 11 12 13 14 15 11 H 0.000000 12 H 1.801039 0.000000 13 H 2.904203 2.288716 0.000000 14 H 2.259008 2.896979 1.800839 0.000000 15 O 5.425419 4.723450 5.691177 6.286836 0.000000 16 C 4.838175 4.046412 4.638198 5.348029 1.220518 17 O 5.646995 4.986931 4.978638 5.653154 2.234640 18 C 3.793951 2.726827 3.255035 4.193018 2.503365 19 C 5.349118 4.650777 4.041862 4.848673 3.406975 20 C 4.196018 3.268754 2.719627 3.798642 3.538075 21 H 3.669719 2.239377 3.335307 4.420029 2.933028 22 O 6.292778 5.706299 4.724621 5.443711 4.438810 23 H 4.421681 3.347443 2.227923 3.664747 4.537646 16 17 18 19 20 16 C 0.000000 17 O 1.408694 0.000000 18 C 1.489355 2.360328 0.000000 19 C 2.279123 1.409220 2.329930 0.000000 20 C 2.329586 2.359930 1.408665 1.488736 0.000000 21 H 2.251365 3.343961 1.093259 3.348203 2.234626 22 O 3.406626 2.234666 3.538519 1.220548 2.503334 23 H 3.350378 3.345622 2.235555 2.251081 1.092718 21 22 23 21 H 0.000000 22 O 4.534841 0.000000 23 H 2.698325 2.932240 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 1.298558 1.355089 0.291020 2 1 0 1.149944 2.442092 0.182657 3 6 0 0.837622 0.700296 1.431365 4 1 0 0.335777 1.258658 2.236144 5 6 0 0.841029 -0.696846 1.437411 6 1 0 0.342195 -1.250400 2.247417 7 6 0 1.304177 -1.359334 0.302958 8 1 0 1.153898 -2.446473 0.200051 9 6 0 2.403353 0.757935 -0.511862 10 6 0 2.401806 -0.765015 -0.511238 11 1 0 3.374446 1.125141 -0.075741 12 1 0 2.363712 1.140316 -1.566354 13 1 0 2.350857 -1.148364 -1.564981 14 1 0 3.376699 -1.133847 -0.084961 15 8 0 -1.937041 2.222891 0.059234 16 6 0 -1.460754 1.141008 -0.244646 17 8 0 -2.152404 0.004322 0.217937 18 6 0 -0.273317 0.701357 -1.028788 19 6 0 -1.469335 -1.138098 -0.244874 20 6 0 -0.278371 -0.707298 -1.027403 21 1 0 0.146654 1.342961 -1.808008 22 8 0 -1.956519 -2.215876 0.056431 23 1 0 0.144915 -1.355347 -1.798696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584164 0.8597289 0.6517753 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 422.7382105654 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= 12.503631 Diff= 0.817D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.420969 Diff=-0.129D+02 RMSDP= 0.515D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.305155 Diff=-0.884D+00 RMSDP= 0.241D-02. It= 4 PL= 0.343D-02 DiagD=F ESCF= -1.442519 Diff=-0.137D+00 RMSDP= 0.284D-03. It= 5 PL= 0.145D-02 DiagD=F ESCF= -1.403174 Diff= 0.393D-01 RMSDP= 0.119D-03. It= 6 PL= 0.645D-03 DiagD=F ESCF= -1.403538 Diff=-0.364D-03 RMSDP= 0.111D-03. It= 7 PL= 0.101D-03 DiagD=F ESCF= -1.403744 Diff=-0.206D-03 RMSDP= 0.859D-05. It= 8 PL= 0.631D-04 DiagD=F ESCF= -1.403650 Diff= 0.940D-04 RMSDP= 0.531D-05. It= 9 PL= 0.395D-04 DiagD=F ESCF= -1.403650 Diff=-0.581D-06 RMSDP= 0.965D-05. It= 10 PL= 0.620D-05 DiagD=F ESCF= -1.403651 Diff=-0.116D-05 RMSDP= 0.588D-06. It= 11 PL= 0.450D-05 DiagD=F ESCF= -1.403651 Diff= 0.725D-06 RMSDP= 0.346D-06. It= 12 PL= 0.259D-05 DiagD=F ESCF= -1.403651 Diff=-0.247D-08 RMSDP= 0.531D-06. It= 13 PL= 0.578D-06 DiagD=F ESCF= -1.403651 Diff=-0.362D-08 RMSDP= 0.531D-07. Energy= -0.051584222156 NIter= 14. Dipole moment= 2.306129 -0.004433 -0.758453 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065704 0.000189414 -0.000159319 2 1 -0.000032553 -0.000022029 -0.000006828 3 6 -0.000155169 0.000348943 0.000144333 4 1 -0.000028621 0.000016813 -0.000003072 5 6 0.000045130 0.000035331 -0.000069202 6 1 -0.000003366 0.000004731 -0.000007906 7 6 -0.000169718 -0.000433870 -0.000029940 8 1 0.000014970 0.000051924 0.000004596 9 6 0.000114518 -0.000009619 0.000052057 10 6 0.000001604 0.000070129 -0.000018413 11 1 0.000013354 0.000001974 -0.000014538 12 1 -0.000006075 -0.000026170 0.000010528 13 1 0.000003634 0.000012637 0.000000459 14 1 -0.000006482 0.000002016 -0.000001521 15 8 -0.000038977 -0.000158995 -0.000098866 16 6 -0.000089315 -0.000088665 -0.000049965 17 8 0.000041303 -0.000094051 0.000070160 18 6 0.000255703 -0.000172248 -0.000019109 19 6 0.000035493 0.000092960 0.000004897 20 6 0.000077155 0.000523189 0.000054628 21 1 -0.000115739 -0.000087488 0.000101855 22 8 0.000015725 -0.000001391 0.000012787 23 1 -0.000038277 -0.000255533 0.000022380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523189 RMS 0.000123013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202999 RMS 0.000052049 Search for a saddle point. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03739 0.00162 0.00509 0.00634 0.00830 Eigenvalues --- 0.00959 0.01058 0.01122 0.01209 0.01361 Eigenvalues --- 0.01631 0.01918 0.02104 0.02289 0.02414 Eigenvalues --- 0.02630 0.03245 0.03454 0.03559 0.04144 Eigenvalues --- 0.04183 0.04700 0.06378 0.07527 0.08112 Eigenvalues --- 0.08395 0.08507 0.08667 0.09132 0.09909 Eigenvalues --- 0.10502 0.11022 0.11205 0.12491 0.14289 Eigenvalues --- 0.16605 0.17362 0.17616 0.23025 0.28457 Eigenvalues --- 0.30483 0.30889 0.31382 0.31643 0.31821 Eigenvalues --- 0.32475 0.33680 0.34095 0.35189 0.35748 Eigenvalues --- 0.36350 0.36681 0.38344 0.39512 0.39637 Eigenvalues --- 0.40330 0.44562 0.49100 0.54928 0.62030 Eigenvalues --- 0.67542 1.17450 1.185301000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01101 -0.11040 -0.01367 0.12125 0.39591 R6 R7 R8 R9 R10 1 0.15956 0.02281 0.23111 0.00136 0.09809 R11 R12 R13 R14 R15 1 -0.00863 0.21475 -0.00005 -0.09622 0.01725 R16 R17 R18 R19 R20 1 -0.01203 -0.00581 0.08672 0.35056 0.14649 R21 R22 R23 R24 R25 1 0.20128 0.00436 0.00204 0.00041 0.13315 R26 R27 R28 R29 R30 1 0.00095 0.00140 0.10891 -0.00955 -0.03879 R31 R32 R33 R34 R35 1 -0.00339 0.00572 0.00042 0.00132 -0.11564 R36 R37 R38 R39 A1 1 -0.01485 0.01116 -0.00408 -0.01640 0.03153 A2 A3 A4 A5 A6 1 0.00064 0.03941 0.02000 0.01810 -0.04002 A7 A8 A9 A10 A11 1 -0.03388 0.00657 0.02292 0.02656 0.03241 A12 A13 A14 A15 A16 1 -0.00279 0.01226 -0.01848 0.01445 -0.00453 A17 A18 A19 A20 A21 1 -0.00128 -0.00407 0.01141 0.01460 -0.01578 A22 A23 A24 A25 A26 1 0.00102 -0.00596 -0.00713 0.00689 0.00836 A27 A28 A29 A30 A31 1 -0.01526 -0.00891 0.02337 0.01413 0.06535 A32 A33 A34 A35 A36 1 -0.01378 0.00999 0.00376 0.01527 0.06714 A37 D1 D2 D3 D4 1 0.01403 -0.05527 -0.07201 0.14482 0.12808 D5 D6 D7 D8 D9 1 0.08472 0.09557 0.10310 -0.11475 -0.10389 D10 D11 D12 D13 D14 1 -0.09636 0.00782 -0.01894 -0.00283 -0.02960 D15 D16 D17 D18 D19 1 0.06188 -0.10018 0.02928 -0.13278 0.10292 D20 D21 D22 D23 D24 1 0.08202 0.09160 -0.05940 -0.08030 -0.07071 D25 D26 D27 D28 D29 1 0.00243 0.03069 0.01924 -0.01624 0.01201 D30 D31 D32 D33 D34 1 0.00057 -0.02448 0.00378 -0.00767 0.05679 D35 D36 D37 D38 D39 1 0.05984 -0.03481 0.18065 -0.03869 0.17676 D40 D41 D42 D43 D44 1 -0.05801 -0.05465 0.00298 0.20673 -0.20935 D45 D46 D47 D48 D49 1 -0.00560 0.03363 -0.17409 0.02939 -0.17833 RFO step: Lambda0=4.397458584D-07 Lambda=-1.96827047D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00471105 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08334 0.00001 0.00000 -0.00011 -0.00011 2.08322 R2 2.63317 0.00014 0.00000 -0.00044 -0.00044 2.63273 R3 2.81676 0.00009 0.00000 0.00017 0.00017 2.81693 R4 5.32707 0.00008 0.00000 0.01795 0.01795 5.34503 R5 4.07062 0.00002 0.00000 0.01437 0.01436 4.08498 R6 4.52468 0.00010 0.00000 0.01143 0.01143 4.53611 R7 5.57105 -0.00001 0.00000 0.01481 0.01481 5.58587 R8 4.82655 0.00001 0.00000 0.01213 0.01213 4.83868 R9 2.07980 0.00003 0.00000 0.00001 0.00001 2.07982 R10 2.64025 -0.00010 0.00000 -0.00007 -0.00007 2.64018 R11 5.43958 0.00020 0.00000 0.02633 0.02633 5.46591 R12 5.10105 0.00014 0.00000 0.01468 0.01468 5.11574 R13 2.07987 0.00000 0.00000 -0.00003 -0.00003 2.07985 R14 2.63234 -0.00002 0.00000 0.00036 0.00036 2.63270 R15 5.46473 -0.00001 0.00000 0.00628 0.00628 5.47101 R16 2.08303 0.00003 0.00000 0.00006 0.00006 2.08308 R17 2.81621 0.00008 0.00000 0.00052 0.00052 2.81673 R18 5.35878 -0.00010 0.00000 -0.00334 -0.00334 5.35543 R19 4.09660 -0.00011 0.00000 -0.01184 -0.01184 4.08476 R20 4.53568 0.00003 0.00000 -0.00607 -0.00607 4.52961 R21 4.84845 -0.00004 0.00000 -0.01218 -0.01218 4.83627 R22 2.87796 0.00000 0.00000 0.00004 0.00004 2.87800 R23 2.12799 0.00001 0.00000 0.00006 0.00006 2.12805 R24 2.12099 0.00001 0.00000 0.00007 0.00007 2.12107 R25 5.15274 0.00001 0.00000 0.00093 0.00092 5.15367 R26 2.12115 0.00000 0.00000 -0.00011 -0.00011 2.12104 R27 2.12807 0.00000 0.00000 -0.00004 -0.00004 2.12803 R28 5.15902 -0.00005 0.00000 -0.00393 -0.00393 5.15510 R29 5.15296 0.00000 0.00000 -0.00901 -0.00901 5.14394 R30 5.13935 -0.00002 0.00000 0.00268 0.00268 5.14203 R31 2.30644 0.00015 0.00000 0.00003 0.00003 2.30648 R32 2.66205 0.00007 0.00000 0.00047 0.00047 2.66252 R33 2.81447 0.00009 0.00000 -0.00048 -0.00048 2.81399 R34 2.66304 0.00002 0.00000 -0.00045 -0.00045 2.66259 R35 2.66199 0.00006 0.00000 -0.00020 -0.00020 2.66179 R36 2.06596 -0.00017 0.00000 -0.00072 -0.00072 2.06524 R37 2.81330 -0.00001 0.00000 0.00093 0.00093 2.81423 R38 2.30650 0.00000 0.00000 -0.00005 -0.00005 2.30645 R39 2.06494 -0.00002 0.00000 0.00025 0.00025 2.06519 A1 2.09345 -0.00001 0.00000 0.00062 0.00062 2.09407 A2 2.02860 0.00003 0.00000 0.00031 0.00031 2.02891 A3 2.09179 -0.00001 0.00000 0.00070 0.00069 2.09248 A4 2.10698 0.00002 0.00000 0.00017 0.00017 2.10715 A5 2.06309 0.00000 0.00000 0.00004 0.00004 2.06313 A6 2.10050 -0.00002 0.00000 -0.00025 -0.00025 2.10025 A7 2.10020 -0.00002 0.00000 0.00006 0.00006 2.10027 A8 2.06334 0.00003 0.00000 -0.00019 -0.00019 2.06315 A9 2.10699 -0.00001 0.00000 0.00011 0.00011 2.10710 A10 2.09411 0.00000 0.00000 -0.00011 -0.00011 2.09400 A11 2.09459 0.00000 0.00000 -0.00173 -0.00174 2.09284 A12 2.02943 -0.00002 0.00000 -0.00034 -0.00034 2.02909 A13 1.98193 -0.00002 0.00000 -0.00019 -0.00020 1.98173 A14 1.87541 0.00000 0.00000 0.00001 0.00001 1.87542 A15 1.92133 0.00001 0.00000 0.00023 0.00023 1.92156 A16 1.90372 0.00000 0.00000 0.00010 0.00010 1.90382 A17 1.91881 0.00001 0.00000 0.00013 0.00013 1.91895 A18 1.85795 0.00000 0.00000 -0.00029 -0.00030 1.85766 A19 1.98206 0.00000 0.00000 -0.00008 -0.00008 1.98198 A20 1.92118 0.00000 0.00000 0.00017 0.00017 1.92136 A21 1.87569 0.00001 0.00000 -0.00022 -0.00022 1.87547 A22 1.91897 0.00000 0.00000 -0.00010 -0.00009 1.91888 A23 1.90371 0.00000 0.00000 0.00003 0.00004 1.90375 A24 1.85751 -0.00001 0.00000 0.00020 0.00020 1.85771 A25 2.02851 0.00002 0.00000 -0.00017 -0.00017 2.02834 A26 2.35164 0.00004 0.00000 0.00040 0.00040 2.35204 A27 1.90302 -0.00006 0.00000 -0.00025 -0.00026 1.90277 A28 1.88421 0.00004 0.00000 0.00010 0.00009 1.88430 A29 1.86692 0.00001 0.00000 0.00062 0.00062 1.86755 A30 2.10400 -0.00006 0.00000 -0.00096 -0.00096 2.10303 A31 2.20055 0.00001 0.00000 0.00080 0.00079 2.20135 A32 1.90266 0.00000 0.00000 0.00008 0.00009 1.90274 A33 2.02784 0.00002 0.00000 0.00047 0.00047 2.02831 A34 2.35265 -0.00002 0.00000 -0.00056 -0.00056 2.35209 A35 1.86791 0.00000 0.00000 -0.00053 -0.00054 1.86737 A36 2.20306 0.00001 0.00000 -0.00116 -0.00117 2.20189 A37 2.10516 -0.00008 0.00000 -0.00230 -0.00232 2.10284 D1 -0.01397 -0.00003 0.00000 -0.00399 -0.00399 -0.01796 D2 2.95815 -0.00002 0.00000 -0.00427 -0.00427 2.95388 D3 2.72161 0.00000 0.00000 0.00065 0.00065 2.72226 D4 -0.58945 0.00000 0.00000 0.00037 0.00037 -0.58908 D5 -2.96338 -0.00001 0.00000 -0.00027 -0.00026 -2.96364 D6 1.21290 0.00000 0.00000 -0.00028 -0.00028 1.21263 D7 -0.80358 -0.00001 0.00000 -0.00005 -0.00005 -0.80363 D8 0.56963 -0.00003 0.00000 -0.00480 -0.00480 0.56484 D9 -1.53727 -0.00002 0.00000 -0.00481 -0.00481 -1.54208 D10 2.72944 -0.00002 0.00000 -0.00459 -0.00459 2.72485 D11 -2.97327 -0.00001 0.00000 0.00023 0.00023 -2.97304 D12 -0.00069 -0.00001 0.00000 0.00013 0.00013 -0.00057 D13 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D14 2.97208 0.00000 0.00000 -0.00011 -0.00011 2.97197 D15 -2.94962 -0.00004 0.00000 -0.00310 -0.00310 -2.95272 D16 0.58558 0.00003 0.00000 0.00328 0.00328 0.58885 D17 0.02228 -0.00004 0.00000 -0.00321 -0.00321 0.01907 D18 -2.72571 0.00003 0.00000 0.00317 0.00317 -2.72254 D19 -0.55432 -0.00005 0.00000 -0.00752 -0.00752 -0.56183 D20 -2.71431 -0.00004 0.00000 -0.00746 -0.00746 -2.72178 D21 1.55285 -0.00004 0.00000 -0.00767 -0.00767 1.54518 D22 2.96679 0.00002 0.00000 -0.00143 -0.00143 2.96536 D23 0.80680 0.00002 0.00000 -0.00138 -0.00138 0.80542 D24 -1.20923 0.00003 0.00000 -0.00159 -0.00159 -1.21081 D25 -0.01002 0.00003 0.00000 0.00796 0.00796 -0.00205 D26 2.15118 0.00003 0.00000 0.00806 0.00806 2.15924 D27 -2.10134 0.00002 0.00000 0.00827 0.00827 -2.09307 D28 2.08087 0.00001 0.00000 0.00792 0.00792 2.08880 D29 -2.04112 0.00001 0.00000 0.00802 0.00802 -2.03310 D30 -0.01045 0.00000 0.00000 0.00822 0.00822 -0.00222 D31 -2.17119 0.00002 0.00000 0.00770 0.00770 -2.16349 D32 -0.00999 0.00002 0.00000 0.00780 0.00779 -0.00220 D33 2.02068 0.00001 0.00000 0.00800 0.00800 2.02868 D34 3.12676 -0.00006 0.00000 -0.00147 -0.00146 3.12529 D35 -0.00962 0.00004 0.00000 0.00112 0.00112 -0.00850 D36 -3.13014 0.00010 0.00000 0.00253 0.00253 -3.12760 D37 -0.45074 0.00005 0.00000 0.00369 0.00369 -0.44705 D38 0.00487 -0.00003 0.00000 -0.00073 -0.00073 0.00414 D39 2.68427 -0.00008 0.00000 0.00043 0.00043 2.68469 D40 0.01062 -0.00003 0.00000 -0.00107 -0.00107 0.00955 D41 -3.12357 0.00002 0.00000 -0.00019 -0.00019 -3.12376 D42 0.00160 0.00001 0.00000 0.00006 0.00006 0.00167 D43 2.65795 -0.00014 0.00000 -0.00896 -0.00896 2.64900 D44 -2.64484 0.00009 0.00000 -0.00057 -0.00057 -2.64541 D45 0.01151 -0.00006 0.00000 -0.00959 -0.00959 0.00192 D46 -0.00758 0.00001 0.00000 0.00062 0.00062 -0.00696 D47 -2.69668 0.00013 0.00000 0.00868 0.00868 -2.68800 D48 3.12465 -0.00005 0.00000 -0.00049 -0.00049 3.12416 D49 0.43555 0.00006 0.00000 0.00757 0.00757 0.44312 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.024582 0.001800 NO RMS Displacement 0.004713 0.001200 NO Predicted change in Energy=-9.657845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439290 -0.408765 -2.679819 2 1 0 -0.456163 -0.794968 -3.712212 3 6 0 -1.607763 0.081327 -2.100653 4 1 0 -2.550253 0.104100 -2.668542 5 6 0 -1.603759 0.347345 -0.729098 6 1 0 -2.542997 0.582268 -0.205668 7 6 0 -0.431746 0.107389 -0.015154 8 1 0 -0.442822 0.134103 1.086787 9 6 0 0.887545 0.031189 -2.162130 10 6 0 0.892029 0.319277 -0.666659 11 1 0 1.173483 0.967699 -2.718298 12 1 0 1.670389 -0.735035 -2.406841 13 1 0 1.675584 -0.303789 -0.159091 14 1 0 1.182415 1.394433 -0.499832 15 8 0 -2.317394 -3.185902 -3.019420 16 6 0 -1.777710 -2.804117 -1.993417 17 8 0 -2.570441 -2.823543 -0.828805 18 6 0 -0.417508 -2.307290 -1.646386 19 6 0 -1.776573 -2.373597 0.244761 20 6 0 -0.417123 -2.039814 -0.263458 21 1 0 0.448524 -2.596545 -2.246973 22 8 0 -2.314716 -2.349008 1.339965 23 1 0 0.449221 -2.082563 0.401330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102394 0.000000 3 C 1.393180 2.165917 0.000000 4 H 2.172400 2.506548 1.100592 0.000000 5 C 2.394369 3.394234 1.397121 2.171742 0.000000 6 H 3.395460 4.306682 2.171767 2.508874 1.100607 7 C 2.714206 3.805665 2.394369 3.395373 1.393166 8 H 3.805528 4.888123 3.394061 4.306352 2.165799 9 C 1.490655 2.211524 2.496569 3.475662 2.891390 10 C 2.520966 3.512059 2.891699 3.987875 2.496727 11 H 2.120653 2.598192 2.983700 3.822889 3.472006 12 H 2.152142 2.495958 3.392120 4.311201 3.834895 13 H 3.292079 4.172562 3.833842 4.931675 3.391603 14 H 3.260950 4.218744 3.474474 4.505671 2.985250 15 O 3.369733 3.108169 3.467347 3.316844 4.270678 16 C 2.828467 2.955913 2.892433 3.083884 3.400070 17 O 3.714729 4.110879 3.314003 3.457764 3.316466 18 C 2.161679 2.560517 2.707130 3.377603 3.048885 19 C 3.768562 4.460178 3.399429 3.901910 2.895132 20 C 2.915410 3.666752 3.048303 3.864071 2.706188 21 H 2.400407 2.492201 3.379456 4.057569 3.896447 22 O 4.841532 5.603013 4.271319 4.705460 3.472291 23 H 3.617255 4.404413 3.895321 4.816893 3.375952 6 7 8 9 10 6 H 0.000000 7 C 2.172369 0.000000 8 H 2.506398 1.102320 0.000000 9 C 3.987487 2.521080 3.512255 0.000000 10 C 3.475785 1.490549 2.211491 1.522974 0.000000 11 H 4.502676 3.259430 4.217345 1.126115 2.169998 12 H 4.932857 3.293755 4.174506 1.122420 2.178452 13 H 4.310881 2.151888 2.496318 2.178390 1.122405 14 H 3.824243 2.120591 2.597534 2.169936 1.126106 15 O 4.708207 4.840151 5.603338 4.621283 5.303034 16 C 3.905037 3.768556 4.461246 3.894998 4.317799 17 O 3.462456 3.718388 4.116300 4.678132 4.678922 18 C 3.865607 2.914069 3.664871 2.727203 3.094125 19 C 3.086654 2.833974 2.962509 4.321302 3.899192 20 C 3.376092 2.161562 2.559245 3.097768 2.727959 21 H 4.818815 3.614852 4.400556 2.665506 3.346059 22 O 3.321668 3.378729 3.119925 5.308906 4.629201 23 H 4.052548 2.396968 2.485800 3.351329 2.665618 11 12 13 14 15 11 H 0.000000 12 H 1.800895 0.000000 13 H 2.901435 2.288751 0.000000 14 H 2.259154 2.899903 1.800910 0.000000 15 O 5.434087 4.720638 5.694905 6.290983 0.000000 16 C 4.843716 4.042451 4.641296 5.349855 1.220534 17 O 5.653376 4.983644 4.982610 5.655393 2.234755 18 C 3.795497 2.722057 3.256854 4.192504 2.503348 19 C 5.352271 4.647304 4.045317 4.848513 3.406936 20 C 4.195402 3.264085 2.721047 3.795846 3.538344 21 H 3.667635 2.232428 3.334915 4.418032 2.931608 22 O 6.295838 5.703028 4.727852 5.443173 4.438991 23 H 4.422752 3.345581 2.232057 3.665947 4.535753 16 17 18 19 20 16 C 0.000000 17 O 1.408943 0.000000 18 C 1.489099 2.360101 0.000000 19 C 2.279208 1.408980 2.329784 0.000000 20 C 2.329831 2.360218 1.408558 1.489229 0.000000 21 H 2.250221 3.343184 1.092879 3.348060 2.234642 22 O 3.406895 2.234758 3.538281 1.220522 2.503483 23 H 3.348831 3.343747 2.234919 2.250194 1.092850 21 22 23 21 H 0.000000 22 O 4.534633 0.000000 23 H 2.697719 2.931105 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 1.303441 1.355574 0.297187 2 1 0 1.153367 2.442668 0.192421 3 6 0 0.847384 0.696435 1.436704 4 1 0 0.350923 1.251827 2.246870 5 6 0 0.847719 -0.700685 1.436098 6 1 0 0.351934 -1.257046 2.246033 7 6 0 1.303437 -1.358632 0.295774 8 1 0 1.152816 -2.445454 0.189749 9 6 0 2.402205 0.760402 -0.515550 10 6 0 2.401157 -0.762570 -0.517526 11 1 0 3.376574 1.127305 -0.086456 12 1 0 2.354381 1.144730 -1.569035 13 1 0 2.350489 -1.144016 -1.571910 14 1 0 3.375986 -1.131842 -0.091544 15 8 0 -1.944063 2.222448 0.057717 16 6 0 -1.464574 1.141224 -0.243528 17 8 0 -2.155598 0.003527 0.218266 18 6 0 -0.276128 0.702672 -1.026269 19 6 0 -1.470170 -1.137977 -0.242579 20 6 0 -0.278676 -0.705883 -1.024524 21 1 0 0.143466 1.345300 -1.804314 22 8 0 -1.955915 -2.216527 0.058179 23 1 0 0.139901 -1.352412 -1.799840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578735 0.8578146 0.6508128 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 422.5527950630 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= 12.486791 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424352 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -1.306193 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.348D-02 DiagD=F ESCF= -1.442583 Diff=-0.136D+00 RMSDP= 0.282D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -1.403428 Diff= 0.392D-01 RMSDP= 0.119D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= -1.403784 Diff=-0.357D-03 RMSDP= 0.115D-03. It= 7 PL= 0.531D-04 DiagD=F ESCF= -1.403997 Diff=-0.213D-03 RMSDP= 0.142D-04. It= 8 PL= 0.366D-04 DiagD=F ESCF= -1.403902 Diff= 0.955D-04 RMSDP= 0.103D-04. It= 9 PL= 0.245D-04 DiagD=F ESCF= -1.403903 Diff=-0.170D-05 RMSDP= 0.181D-04. It= 10 PL= 0.771D-05 DiagD=F ESCF= -1.403907 Diff=-0.349D-05 RMSDP= 0.314D-05. It= 11 PL= 0.617D-05 DiagD=F ESCF= -1.403905 Diff= 0.158D-05 RMSDP= 0.236D-05. 3-point extrapolation. It= 12 PL= 0.454D-05 DiagD=F ESCF= -1.403905 Diff=-0.882D-07 RMSDP= 0.639D-05. It= 13 PL= 0.186D-04 DiagD=F ESCF= -1.403905 Diff=-0.351D-07 RMSDP= 0.270D-05. It= 14 PL= 0.501D-05 DiagD=F ESCF= -1.403905 Diff= 0.710D-07 RMSDP= 0.204D-05. It= 15 PL= 0.380D-05 DiagD=F ESCF= -1.403905 Diff=-0.655D-07 RMSDP= 0.612D-05. It= 16 PL= 0.482D-06 DiagD=F ESCF= -1.403906 Diff=-0.340D-06 RMSDP= 0.493D-07. It= 17 PL= 0.315D-06 DiagD=F ESCF= -1.403905 Diff= 0.253D-06 RMSDP= 0.354D-07. Energy= -0.051593586517 NIter= 18. Dipole moment= 2.305784 -0.005431 -0.757710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232261 -0.000155936 0.000036508 2 1 -0.000023856 -0.000012627 0.000035898 3 6 -0.000076211 0.000026802 0.000120792 4 1 -0.000010410 0.000013724 -0.000011827 5 6 -0.000103448 -0.000032762 -0.000113960 6 1 -0.000004391 0.000007684 -0.000002436 7 6 0.000032547 -0.000189641 0.000034597 8 1 -0.000005034 0.000060932 0.000024698 9 6 -0.000053752 0.000006700 -0.000006945 10 6 0.000011310 0.000019931 -0.000012921 11 1 0.000000826 -0.000001901 0.000006815 12 1 -0.000028055 -0.000004584 0.000004036 13 1 -0.000001047 -0.000010199 0.000007370 14 1 0.000002653 0.000000045 -0.000001168 15 8 -0.000026901 -0.000018135 -0.000015740 16 6 0.000006194 -0.000093440 0.000013555 17 8 -0.000022104 0.000013868 0.000036953 18 6 -0.000050654 0.000169613 -0.000258600 19 6 0.000013194 0.000073105 -0.000046027 20 6 0.000015397 0.000203240 0.000160930 21 1 0.000031332 0.000035948 -0.000036327 22 8 -0.000008448 0.000016119 -0.000001348 23 1 0.000068598 -0.000128486 0.000025146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258600 RMS 0.000074858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164320 RMS 0.000032114 Search for a saddle point. Step number 6 out of a maximum of 135 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 --- -0.03749 0.00141 0.00450 0.00696 0.00827 Eigenvalues --- 0.00976 0.01052 0.01124 0.01210 0.01367 Eigenvalues --- 0.01644 0.01917 0.02100 0.02261 0.02414 Eigenvalues --- 0.02631 0.03244 0.03454 0.03558 0.04145 Eigenvalues --- 0.04183 0.04698 0.06374 0.07526 0.08112 Eigenvalues --- 0.08395 0.08506 0.08667 0.09132 0.09909 Eigenvalues --- 0.10503 0.11022 0.11205 0.12490 0.14289 Eigenvalues --- 0.16603 0.17362 0.17616 0.23021 0.28458 Eigenvalues --- 0.30483 0.30888 0.31382 0.31642 0.31821 Eigenvalues --- 0.32471 0.33679 0.34098 0.35188 0.35748 Eigenvalues --- 0.36350 0.36682 0.38341 0.39512 0.39638 Eigenvalues --- 0.40331 0.44563 0.49097 0.54928 0.62028 Eigenvalues --- 0.67543 1.17449 1.185281000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01099 -0.10989 -0.01335 0.09676 0.38066 R6 R7 R8 R9 R10 1 0.15090 -0.00125 0.21728 0.00138 0.09818 R11 R12 R13 R14 R15 1 -0.04181 0.20013 0.00000 -0.09696 0.00558 R16 R17 R18 R19 R20 1 -0.01202 -0.00626 0.08879 0.36386 0.15470 R21 R22 R23 R24 R25 1 0.21498 0.00434 0.00200 0.00040 0.13128 R26 R27 R28 R29 R30 1 0.00105 0.00143 0.11370 -0.00103 -0.04153 R31 R32 R33 R34 R35 1 -0.00335 0.00547 0.00079 0.00194 -0.11583 R36 R37 R38 R39 A1 1 -0.01461 0.00995 -0.00403 -0.01678 0.03049 A2 A3 A4 A5 A6 1 0.00027 0.03847 0.01985 0.01815 -0.03993 A7 A8 A9 A10 A11 1 -0.03411 0.00691 0.02281 0.02720 0.03457 A12 A13 A14 A15 A16 1 -0.00222 0.01224 -0.01853 0.01442 -0.00443 A17 A18 A19 A20 A21 1 -0.00150 -0.00382 0.01178 0.01428 -0.01561 A22 A23 A24 A25 A26 1 0.00095 -0.00595 -0.00732 0.00716 0.00803 A27 A28 A29 A30 A31 1 -0.01520 -0.00893 0.02278 0.01483 0.06478 A32 A33 A34 A35 A36 1 -0.01417 0.00967 0.00447 0.01612 0.06943 A37 D1 D2 D3 D4 1 0.01704 -0.05161 -0.06837 0.14443 0.12768 D5 D6 D7 D8 D9 1 0.08588 0.09665 0.10394 -0.10943 -0.09866 D10 D11 D12 D13 D14 1 -0.09137 0.00769 -0.01899 -0.00299 -0.02967 D15 D16 D17 D18 D19 1 0.06499 -0.10375 0.03244 -0.13629 0.11124 D20 D21 D22 D23 D24 1 0.09040 0.10028 -0.05758 -0.07843 -0.06854 D25 D26 D27 D28 D29 1 -0.00650 0.02156 0.00984 -0.02518 0.00288 D30 D31 D32 D33 D34 1 -0.00884 -0.03319 -0.00513 -0.01684 0.05791 D35 D36 D37 D38 D39 1 0.05913 -0.03694 0.17774 -0.03852 0.17616 D40 D41 D42 D43 D44 1 -0.05706 -0.05429 0.00339 0.21635 -0.20885 D45 D46 D47 D48 D49 1 0.00411 0.03280 -0.18347 0.02930 -0.18697 RFO step: Lambda0=8.813138116D-07 Lambda=-2.37284851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278730 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08322 0.00001 0.00000 -0.00003 -0.00003 2.08319 R2 2.63273 0.00011 0.00000 -0.00037 -0.00037 2.63236 R3 2.81693 -0.00005 0.00000 -0.00030 -0.00030 2.81663 R4 5.34503 0.00004 0.00000 0.00604 0.00603 5.35106 R5 4.08498 -0.00009 0.00000 0.00123 0.00123 4.08621 R6 4.53611 -0.00004 0.00000 -0.00295 -0.00295 4.53316 R7 5.58587 0.00004 0.00000 0.00859 0.00859 5.59445 R8 4.83868 -0.00010 0.00000 0.00050 0.00050 4.83917 R9 2.07982 0.00002 0.00000 0.00006 0.00006 2.07987 R10 2.64018 -0.00008 0.00000 0.00028 0.00028 2.64046 R11 5.46591 0.00000 0.00000 0.00105 0.00106 5.46696 R12 5.11574 -0.00002 0.00000 -0.00081 -0.00081 5.11493 R13 2.07985 0.00000 0.00000 0.00002 0.00002 2.07987 R14 2.63270 0.00012 0.00000 -0.00023 -0.00023 2.63247 R15 5.47101 -0.00005 0.00000 -0.00264 -0.00264 5.46837 R16 2.08308 0.00002 0.00000 0.00006 0.00006 2.08314 R17 2.81673 0.00002 0.00000 0.00005 0.00005 2.81678 R18 5.35543 -0.00008 0.00000 -0.00522 -0.00523 5.35021 R19 4.08476 -0.00005 0.00000 0.00299 0.00299 4.08775 R20 4.52961 0.00006 0.00000 0.00643 0.00643 4.53604 R21 4.83627 0.00001 0.00000 0.00458 0.00459 4.84086 R22 2.87800 0.00000 0.00000 -0.00003 -0.00003 2.87797 R23 2.12805 0.00000 0.00000 -0.00002 -0.00002 2.12803 R24 2.12107 -0.00002 0.00000 0.00000 0.00000 2.12107 R25 5.15367 -0.00001 0.00000 0.00078 0.00078 5.15445 R26 2.12104 0.00001 0.00000 0.00004 0.00004 2.12108 R27 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R28 5.15510 -0.00003 0.00000 -0.00045 -0.00045 5.15464 R29 5.14394 -0.00001 0.00000 -0.00274 -0.00274 5.14120 R30 5.14203 0.00000 0.00000 0.00005 0.00005 5.14208 R31 2.30648 0.00003 0.00000 -0.00001 -0.00001 2.30646 R32 2.66252 0.00004 0.00000 0.00001 0.00001 2.66253 R33 2.81399 0.00002 0.00000 0.00020 0.00020 2.81419 R34 2.66259 0.00000 0.00000 0.00002 0.00002 2.66261 R35 2.66179 0.00016 0.00000 -0.00019 -0.00019 2.66160 R36 2.06524 0.00005 0.00000 0.00015 0.00015 2.06539 R37 2.81423 0.00003 0.00000 -0.00012 -0.00012 2.81411 R38 2.30645 0.00000 0.00000 0.00003 0.00003 2.30648 R39 2.06519 0.00005 0.00000 0.00006 0.00006 2.06525 A1 2.09407 -0.00004 0.00000 -0.00006 -0.00006 2.09401 A2 2.02891 0.00004 0.00000 0.00003 0.00003 2.02894 A3 2.09248 -0.00001 0.00000 0.00050 0.00050 2.09298 A4 2.10715 0.00000 0.00000 0.00003 0.00003 2.10718 A5 2.06313 0.00000 0.00000 0.00016 0.00016 2.06329 A6 2.10025 0.00000 0.00000 -0.00018 -0.00018 2.10007 A7 2.10027 0.00000 0.00000 -0.00022 -0.00022 2.10005 A8 2.06315 0.00000 0.00000 0.00015 0.00015 2.06330 A9 2.10710 0.00001 0.00000 0.00009 0.00009 2.10719 A10 2.09400 0.00000 0.00000 -0.00003 -0.00003 2.09397 A11 2.09284 -0.00001 0.00000 0.00006 0.00006 2.09290 A12 2.02909 0.00001 0.00000 0.00002 0.00002 2.02911 A13 1.98173 0.00002 0.00000 0.00037 0.00037 1.98210 A14 1.87542 0.00000 0.00000 0.00004 0.00004 1.87546 A15 1.92156 -0.00002 0.00000 -0.00030 -0.00030 1.92126 A16 1.90382 -0.00001 0.00000 -0.00008 -0.00008 1.90374 A17 1.91895 0.00000 0.00000 -0.00009 -0.00009 1.91886 A18 1.85766 0.00001 0.00000 0.00005 0.00005 1.85770 A19 1.98198 -0.00001 0.00000 -0.00004 -0.00004 1.98194 A20 1.92136 0.00000 0.00000 0.00010 0.00010 1.92146 A21 1.87547 0.00001 0.00000 -0.00007 -0.00007 1.87540 A22 1.91888 0.00001 0.00000 0.00003 0.00003 1.91891 A23 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A24 1.85771 0.00000 0.00000 -0.00005 -0.00005 1.85765 A25 2.02834 -0.00002 0.00000 -0.00004 -0.00004 2.02830 A26 2.35204 0.00002 0.00000 0.00003 0.00003 2.35208 A27 1.90277 0.00000 0.00000 0.00000 0.00000 1.90277 A28 1.88430 0.00003 0.00000 -0.00002 -0.00002 1.88429 A29 1.86755 -0.00001 0.00000 -0.00013 -0.00013 1.86742 A30 2.10303 0.00000 0.00000 0.00014 0.00014 2.10318 A31 2.20135 0.00000 0.00000 0.00042 0.00042 2.20176 A32 1.90274 0.00002 0.00000 -0.00005 -0.00005 1.90270 A33 2.02831 -0.00001 0.00000 -0.00005 -0.00005 2.02826 A34 2.35209 -0.00001 0.00000 0.00010 0.00010 2.35219 A35 1.86737 -0.00003 0.00000 0.00019 0.00019 1.86756 A36 2.20189 -0.00001 0.00000 -0.00014 -0.00014 2.20175 A37 2.10284 0.00002 0.00000 0.00031 0.00031 2.10315 D1 -0.01796 0.00000 0.00000 -0.00014 -0.00014 -0.01810 D2 2.95388 0.00001 0.00000 -0.00004 -0.00004 2.95384 D3 2.72226 -0.00001 0.00000 0.00117 0.00118 2.72344 D4 -0.58908 0.00000 0.00000 0.00127 0.00127 -0.58781 D5 -2.96364 -0.00002 0.00000 -0.00164 -0.00164 -2.96528 D6 1.21263 -0.00002 0.00000 -0.00180 -0.00180 1.21083 D7 -0.80363 -0.00001 0.00000 -0.00172 -0.00172 -0.80535 D8 0.56484 0.00001 0.00000 -0.00288 -0.00288 0.56196 D9 -1.54208 0.00001 0.00000 -0.00304 -0.00304 -1.54512 D10 2.72485 0.00001 0.00000 -0.00296 -0.00296 2.72189 D11 -2.97304 -0.00001 0.00000 0.00057 0.00057 -2.97248 D12 -0.00057 0.00000 0.00000 0.00070 0.00070 0.00014 D13 -0.00051 0.00000 0.00000 0.00068 0.00068 0.00018 D14 2.97197 0.00001 0.00000 0.00082 0.00082 2.97279 D15 -2.95272 -0.00002 0.00000 -0.00088 -0.00088 -2.95360 D16 0.58885 0.00000 0.00000 -0.00103 -0.00103 0.58782 D17 0.01907 -0.00001 0.00000 -0.00078 -0.00078 0.01829 D18 -2.72254 0.00001 0.00000 -0.00092 -0.00092 -2.72347 D19 -0.56183 -0.00001 0.00000 -0.00069 -0.00069 -0.56252 D20 -2.72178 -0.00001 0.00000 -0.00078 -0.00078 -2.72255 D21 1.54518 -0.00001 0.00000 -0.00073 -0.00073 1.54445 D22 2.96536 0.00002 0.00000 -0.00082 -0.00082 2.96454 D23 0.80542 0.00002 0.00000 -0.00091 -0.00091 0.80451 D24 -1.21081 0.00002 0.00000 -0.00086 -0.00086 -1.21167 D25 -0.00205 0.00000 0.00000 0.00246 0.00246 0.00040 D26 2.15924 0.00000 0.00000 0.00258 0.00258 2.16182 D27 -2.09307 0.00000 0.00000 0.00255 0.00255 -2.09052 D28 2.08880 0.00000 0.00000 0.00269 0.00269 2.09148 D29 -2.03310 0.00000 0.00000 0.00282 0.00282 -2.03028 D30 -0.00222 0.00000 0.00000 0.00278 0.00278 0.00056 D31 -2.16349 0.00001 0.00000 0.00265 0.00265 -2.16084 D32 -0.00220 0.00000 0.00000 0.00278 0.00278 0.00058 D33 2.02868 0.00000 0.00000 0.00274 0.00274 2.03142 D34 3.12529 -0.00001 0.00000 -0.00056 -0.00056 3.12473 D35 -0.00850 -0.00002 0.00000 -0.00050 -0.00050 -0.00900 D36 -3.12760 0.00001 0.00000 0.00145 0.00145 -3.12615 D37 -0.44705 -0.00001 0.00000 0.00239 0.00239 -0.44466 D38 0.00414 0.00002 0.00000 0.00137 0.00137 0.00550 D39 2.68469 0.00000 0.00000 0.00231 0.00231 2.68700 D40 0.00955 0.00001 0.00000 -0.00052 -0.00052 0.00903 D41 -3.12376 0.00001 0.00000 -0.00042 -0.00042 -3.12417 D42 0.00167 -0.00002 0.00000 -0.00162 -0.00162 0.00005 D43 2.64900 -0.00004 0.00000 -0.00078 -0.00078 2.64822 D44 -2.64541 0.00000 0.00000 -0.00253 -0.00253 -2.64794 D45 0.00192 -0.00002 0.00000 -0.00168 -0.00168 0.00023 D46 -0.00696 0.00001 0.00000 0.00138 0.00138 -0.00558 D47 -2.68800 0.00004 0.00000 0.00074 0.00074 -2.68726 D48 3.12416 0.00000 0.00000 0.00125 0.00125 3.12541 D49 0.44312 0.00003 0.00000 0.00062 0.00062 0.44373 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009205 0.001800 NO RMS Displacement 0.002788 0.001200 NO Predicted change in Energy=-7.457326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438014 -0.407684 -2.680269 2 1 0 -0.453802 -0.793132 -3.712943 3 6 0 -1.607099 0.081370 -2.101931 4 1 0 -2.549079 0.104241 -2.670719 5 6 0 -1.604744 0.346451 -0.730039 6 1 0 -2.544880 0.580005 -0.207585 7 6 0 -0.433339 0.107449 -0.015012 8 1 0 -0.445528 0.134248 1.086947 9 6 0 0.888325 0.030754 -2.160482 10 6 0 0.890965 0.320075 -0.665261 11 1 0 1.176721 0.966353 -2.716899 12 1 0 1.670307 -0.736970 -2.403240 13 1 0 1.674673 -0.301729 -0.156335 14 1 0 1.180060 1.395678 -0.498992 15 8 0 -2.322002 -3.186816 -3.016920 16 6 0 -1.780030 -2.804370 -1.992377 17 8 0 -2.570402 -2.822439 -0.826133 18 6 0 -0.418782 -2.307886 -1.648509 19 6 0 -1.773914 -2.372612 0.245555 20 6 0 -0.415075 -2.041057 -0.265562 21 1 0 0.445730 -2.596269 -2.251844 22 8 0 -2.309980 -2.346521 1.341759 23 1 0 0.452822 -2.084944 0.397177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102377 0.000000 3 C 1.392986 2.165688 0.000000 4 H 2.172269 2.506331 1.100622 0.000000 5 C 2.394447 3.394264 1.397269 2.171791 0.000000 6 H 3.395376 4.306466 2.171777 2.508665 1.100619 7 C 2.714585 3.806068 2.394498 3.395459 1.393045 8 H 3.806003 4.888665 3.394258 4.306493 2.165698 9 C 1.490497 2.211386 2.496624 3.475843 2.891578 10 C 2.521125 3.512263 2.891596 3.987775 2.496689 11 H 2.120539 2.597401 2.985135 3.824520 3.473966 12 H 2.151788 2.496060 3.391440 4.310731 3.833975 13 H 3.293162 4.173888 3.834337 4.932243 3.391733 14 H 3.260099 4.217804 3.473482 4.504519 2.984861 15 O 3.374362 3.115180 3.468333 3.316998 4.269456 16 C 2.831661 2.960457 2.892992 3.084088 3.398807 17 O 3.716980 4.114821 3.314773 3.459539 3.314150 18 C 2.162329 2.560780 2.706702 3.376602 3.048868 19 C 3.769087 4.461744 3.400080 3.903887 2.893735 20 C 2.915346 3.666504 3.049241 3.865367 2.707627 21 H 2.398845 2.489031 3.377327 4.054269 3.896144 22 O 4.841493 5.604322 4.271732 4.707800 3.470129 23 H 3.616277 4.402707 3.896374 4.818291 3.378738 6 7 8 9 10 6 H 0.000000 7 C 2.172326 0.000000 8 H 2.506350 1.102353 0.000000 9 C 3.987779 2.521055 3.512217 0.000000 10 C 3.475927 1.490576 2.211556 1.522957 0.000000 11 H 4.505134 3.260398 4.218214 1.126107 2.169918 12 H 4.931849 3.292720 4.173390 1.122421 2.178368 13 H 4.310999 2.152003 2.496213 2.178415 1.122428 14 H 3.824320 2.120572 2.597873 2.169948 1.126118 15 O 4.704358 4.840525 5.602887 4.625197 5.305822 16 C 3.901855 3.768586 4.460786 3.896961 4.319446 17 O 3.458306 3.716073 4.113024 4.678033 4.677856 18 C 3.864773 2.915882 3.667077 2.727615 3.096514 19 C 3.085072 2.831208 2.959205 4.318877 3.896374 20 C 3.377780 2.163144 2.561672 3.095477 2.727719 21 H 4.817828 3.617495 4.404270 2.665612 3.349708 22 O 3.319668 3.374104 3.113732 5.305307 4.624383 23 H 4.056342 2.400369 2.491511 3.347755 2.665495 11 12 13 14 15 11 H 0.000000 12 H 1.800921 0.000000 13 H 2.900427 2.288676 0.000000 14 H 2.259080 2.900808 1.800902 0.000000 15 O 5.438739 4.724075 5.699130 6.293143 0.000000 16 C 4.846200 4.043239 4.644269 5.350956 1.220527 17 O 5.654278 4.981974 4.982296 5.653804 2.234730 18 C 3.795751 2.720605 3.260951 4.194529 2.503460 19 C 5.350800 4.642640 4.042626 4.845650 3.406916 20 C 4.193731 3.258701 2.721073 3.796063 3.538234 21 H 3.666456 2.231480 3.341612 4.421241 2.931626 22 O 6.293243 5.697224 4.722596 5.438087 4.438955 23 H 4.419492 3.337910 2.231401 3.666977 4.535397 16 17 18 19 20 16 C 0.000000 17 O 1.408950 0.000000 18 C 1.489207 2.360198 0.000000 19 C 2.279209 1.408990 2.329818 0.000000 20 C 2.329729 2.360134 1.408458 1.489165 0.000000 21 H 2.250475 3.343779 1.092959 3.348708 2.234851 22 O 3.406896 2.234743 3.538336 1.220537 2.503488 23 H 3.348608 3.343691 2.234777 2.250355 1.092884 21 22 23 21 H 0.000000 22 O 4.535448 0.000000 23 H 2.697928 2.931506 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 -1.304142 -1.357401 0.295629 2 1 0 -1.154646 -2.444426 0.189503 3 6 0 -0.847453 -0.700043 1.435684 4 1 0 -0.351138 -1.256729 2.245091 5 6 0 -0.846914 0.697225 1.437043 6 1 0 -0.350023 1.251934 2.247450 7 6 0 -1.303267 1.357183 0.298285 8 1 0 -1.152730 2.444236 0.194192 9 6 0 -2.401542 -0.760426 -0.517338 10 6 0 -2.401312 0.762529 -0.515657 11 1 0 -3.376564 -1.128795 -0.091014 12 1 0 -2.351505 -1.142099 -1.571687 13 1 0 -2.351769 1.146575 -1.569175 14 1 0 -3.375983 1.130282 -0.087970 15 8 0 1.949620 -2.219378 0.058246 16 6 0 1.467236 -1.139494 -0.243155 17 8 0 2.155222 0.000095 0.218529 18 6 0 0.277613 -0.704165 -1.026114 19 6 0 1.467174 1.139715 -0.243107 20 6 0 0.277604 0.704292 -1.026015 21 1 0 -0.141669 -1.348878 -1.802714 22 8 0 1.949894 2.219578 0.057873 23 1 0 -0.141844 1.349050 -1.802382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577024 0.8578979 0.6508842 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 422.5505458077 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= 204.339350 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.058737 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.055576 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.039884 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251819 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352609 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.333D-02 DiagD=F ESCF= -1.505499 Diff=-0.153D+00 RMSDP= 0.351D-03. It= 8 PL= 0.984D-03 DiagD=F ESCF= -1.402641 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403562 Diff=-0.921D-03 RMSDP= 0.242D-03. It= 10 PL= 0.807D-04 DiagD=F ESCF= -1.404304 Diff=-0.742D-03 RMSDP= 0.250D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403911 Diff= 0.392D-03 RMSDP= 0.172D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403916 Diff=-0.492D-05 RMSDP= 0.309D-04. It= 13 PL= 0.805D-05 DiagD=F ESCF= -1.403926 Diff=-0.998D-05 RMSDP= 0.452D-05. It= 14 PL= 0.729D-05 DiagD=F ESCF= -1.403921 Diff= 0.528D-05 RMSDP= 0.302D-05. It= 15 PL= 0.504D-05 DiagD=F ESCF= -1.403921 Diff=-0.142D-06 RMSDP= 0.609D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403922 Diff=-0.367D-06 RMSDP= 0.767D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403921 Diff= 0.206D-06 RMSDP= 0.489D-06. It= 18 PL= 0.774D-06 DiagD=F ESCF= -1.403921 Diff=-0.385D-08 RMSDP= 0.113D-05. It= 19 PL= 0.213D-06 DiagD=F ESCF= -1.403921 Diff=-0.123D-07 RMSDP= 0.103D-06. It= 20 PL= 0.156D-06 DiagD=F ESCF= -1.403921 Diff= 0.779D-08 RMSDP= 0.588D-07. Energy= -0.051594170448 NIter= 21. Dipole moment= -2.304212 -0.000431 -0.758829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008023 0.000057037 -0.000056118 2 1 -0.000011377 -0.000004677 0.000015549 3 6 -0.000025578 -0.000023777 -0.000005517 4 1 -0.000001271 -0.000001681 0.000000796 5 6 0.000058096 -0.000047802 0.000072690 6 1 0.000002563 0.000001031 0.000001499 7 6 0.000014977 0.000052716 -0.000052751 8 1 0.000001556 -0.000025509 -0.000011700 9 6 0.000040487 0.000003546 0.000012468 10 6 -0.000040218 -0.000000790 0.000014884 11 1 0.000001555 0.000003696 -0.000001080 12 1 0.000006388 0.000001397 -0.000000958 13 1 -0.000015690 0.000001611 -0.000001394 14 1 -0.000000821 -0.000002094 -0.000001962 15 8 -0.000005544 -0.000014502 -0.000008730 16 6 0.000003010 0.000036652 -0.000009842 17 8 -0.000007503 0.000008923 0.000000098 18 6 0.000013937 -0.000059063 0.000057332 19 6 0.000021660 -0.000029829 -0.000004869 20 6 -0.000049186 -0.000026466 -0.000029454 21 1 -0.000021874 0.000003402 0.000016394 22 8 0.000000879 0.000018813 -0.000013374 23 1 0.000005932 0.000047366 0.000006040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072690 RMS 0.000026227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068712 RMS 0.000013281 Search for a saddle point. Step number 7 out of a maximum of 135 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 --- -0.03802 0.00104 0.00476 0.00717 0.00822 Eigenvalues --- 0.00931 0.01052 0.01147 0.01210 0.01374 Eigenvalues --- 0.01684 0.01918 0.02094 0.02311 0.02414 Eigenvalues --- 0.02636 0.03244 0.03454 0.03568 0.04146 Eigenvalues --- 0.04182 0.04699 0.06372 0.07527 0.08111 Eigenvalues --- 0.08395 0.08507 0.08667 0.09132 0.09908 Eigenvalues --- 0.10503 0.11022 0.11205 0.12490 0.14292 Eigenvalues --- 0.16605 0.17362 0.17615 0.23021 0.28456 Eigenvalues --- 0.30483 0.30892 0.31382 0.31642 0.31823 Eigenvalues --- 0.32473 0.33677 0.34101 0.35189 0.35748 Eigenvalues --- 0.36351 0.36681 0.38339 0.39513 0.39648 Eigenvalues --- 0.40350 0.44566 0.49100 0.54938 0.62029 Eigenvalues --- 0.67548 1.17448 1.185271000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01145 -0.10949 -0.01319 0.12949 0.38239 R6 R7 R8 R9 R10 1 0.13586 0.04116 0.22302 0.00140 0.09837 R11 R12 R13 R14 R15 1 -0.02120 0.19270 0.00002 -0.09789 0.00919 R16 R17 R18 R19 R20 1 -0.01184 -0.00749 0.08658 0.36187 0.15065 R21 R22 R23 R24 R25 1 0.21609 0.00405 0.00200 0.00048 0.13639 R26 R27 R28 R29 R30 1 0.00085 0.00143 0.11191 -0.00115 -0.03885 R31 R32 R33 R34 R35 1 -0.00331 0.00531 0.00163 0.00186 -0.11559 R36 R37 R38 R39 A1 1 -0.01515 0.00949 -0.00405 -0.01599 0.02971 A2 A3 A4 A5 A6 1 -0.00024 0.03972 0.01982 0.01821 -0.03981 A7 A8 A9 A10 A11 1 -0.03406 0.00694 0.02287 0.02667 0.03511 A12 A13 A14 A15 A16 1 -0.00241 0.01216 -0.01802 0.01384 -0.00441 A17 A18 A19 A20 A21 1 -0.00142 -0.00375 0.01218 0.01354 -0.01544 A22 A23 A24 A25 A26 1 0.00080 -0.00595 -0.00699 0.00703 0.00800 A27 A28 A29 A30 A31 1 -0.01504 -0.00911 0.02233 0.01393 0.06514 A32 A33 A34 A35 A36 1 -0.01385 0.00947 0.00437 0.01627 0.06855 A37 D1 D2 D3 D4 1 0.01723 -0.05028 -0.06607 0.14626 0.13048 D5 D6 D7 D8 D9 1 0.07891 0.08937 0.09658 -0.11679 -0.10634 D10 D11 D12 D13 D14 1 -0.09912 0.00872 -0.01707 -0.00102 -0.02681 D15 D16 D17 D18 D19 1 0.06269 -0.10556 0.03105 -0.13721 0.10819 D20 D21 D22 D23 D24 1 0.08782 0.09761 -0.06009 -0.08046 -0.07067 D25 D26 D27 D28 D29 1 0.00040 0.02766 0.01625 -0.01768 0.00958 D30 D31 D32 D33 D34 1 -0.00182 -0.02554 0.00172 -0.00969 0.05456 D35 D36 D37 D38 D39 1 0.05679 -0.03161 0.18169 -0.03448 0.17883 D40 D41 D42 D43 D44 1 -0.05715 -0.05637 -0.00059 0.21173 -0.21098 D45 D46 D47 D48 D49 1 0.00134 0.03546 -0.17989 0.03447 -0.18088 RFO step: Lambda0=5.067991020D-08 Lambda=-3.38371817D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00077303 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08319 -0.00002 0.00000 -0.00005 -0.00005 2.08314 R2 2.63236 0.00002 0.00000 0.00014 0.00014 2.63250 R3 2.81663 0.00001 0.00000 0.00005 0.00005 2.81668 R4 5.35106 0.00001 0.00000 -0.00020 -0.00020 5.35086 R5 4.08621 0.00002 0.00000 0.00040 0.00040 4.08661 R6 4.53316 0.00001 0.00000 0.00090 0.00090 4.53406 R7 5.59445 -0.00002 0.00000 -0.00094 -0.00094 5.59352 R8 4.83917 0.00002 0.00000 0.00041 0.00041 4.83959 R9 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R10 2.64046 0.00002 0.00000 -0.00007 -0.00007 2.64038 R11 5.46696 0.00000 0.00000 -0.00044 -0.00044 5.46652 R12 5.11493 0.00000 0.00000 -0.00041 -0.00041 5.11452 R13 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R14 2.63247 -0.00007 0.00000 0.00001 0.00001 2.63248 R15 5.46837 -0.00004 0.00000 -0.00255 -0.00255 5.46582 R16 2.08314 -0.00001 0.00000 0.00000 0.00000 2.08314 R17 2.81678 -0.00005 0.00000 -0.00012 -0.00012 2.81666 R18 5.35021 0.00003 0.00000 -0.00022 -0.00022 5.34998 R19 4.08775 0.00001 0.00000 -0.00159 -0.00159 4.08616 R20 4.53604 -0.00003 0.00000 -0.00227 -0.00227 4.53377 R21 4.84086 -0.00001 0.00000 -0.00202 -0.00202 4.83884 R22 2.87797 -0.00001 0.00000 -0.00001 -0.00001 2.87796 R23 2.12803 0.00000 0.00000 0.00000 0.00000 2.12803 R24 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R25 5.15445 0.00002 0.00000 0.00020 0.00020 5.15465 R26 2.12108 -0.00001 0.00000 -0.00003 -0.00003 2.12106 R27 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12805 R28 5.15464 0.00001 0.00000 0.00083 0.00083 5.15547 R29 5.14120 0.00002 0.00000 -0.00041 -0.00041 5.14079 R30 5.14208 0.00000 0.00000 0.00243 0.00243 5.14451 R31 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R32 2.66253 0.00000 0.00000 0.00005 0.00005 2.66258 R33 2.81419 0.00001 0.00000 -0.00007 -0.00007 2.81412 R34 2.66261 0.00000 0.00000 -0.00003 -0.00003 2.66258 R35 2.66160 -0.00003 0.00000 0.00009 0.00009 2.66168 R36 2.06539 -0.00003 0.00000 -0.00010 -0.00010 2.06529 R37 2.81411 -0.00003 0.00000 0.00001 0.00001 2.81413 R38 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R39 2.06525 0.00002 0.00000 0.00008 0.00008 2.06533 A1 2.09401 0.00000 0.00000 -0.00013 -0.00013 2.09388 A2 2.02894 0.00000 0.00000 0.00014 0.00014 2.02908 A3 2.09298 0.00000 0.00000 0.00016 0.00016 2.09314 A4 2.10718 0.00001 0.00000 -0.00003 -0.00003 2.10715 A5 2.06329 -0.00001 0.00000 -0.00001 -0.00001 2.06328 A6 2.10007 0.00001 0.00000 0.00004 0.00004 2.10011 A7 2.10005 0.00000 0.00000 0.00007 0.00007 2.10012 A8 2.06330 0.00000 0.00000 -0.00005 -0.00005 2.06325 A9 2.10719 0.00000 0.00000 -0.00001 -0.00001 2.10718 A10 2.09397 -0.00001 0.00000 -0.00002 -0.00002 2.09395 A11 2.09290 0.00002 0.00000 -0.00001 -0.00001 2.09289 A12 2.02911 -0.00001 0.00000 0.00001 0.00001 2.02912 A13 1.98210 -0.00001 0.00000 -0.00010 -0.00010 1.98200 A14 1.87546 0.00001 0.00000 0.00011 0.00011 1.87557 A15 1.92126 0.00000 0.00000 -0.00004 -0.00004 1.92122 A16 1.90374 0.00000 0.00000 0.00005 0.00005 1.90379 A17 1.91886 0.00001 0.00000 0.00001 0.00001 1.91886 A18 1.85770 0.00000 0.00000 -0.00001 -0.00001 1.85770 A19 1.98194 0.00001 0.00000 0.00006 0.00006 1.98199 A20 1.92146 -0.00001 0.00000 -0.00012 -0.00012 1.92134 A21 1.87540 0.00000 0.00000 0.00001 0.00001 1.87541 A22 1.91891 0.00000 0.00000 -0.00003 -0.00003 1.91888 A23 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A24 1.85765 0.00000 0.00000 0.00009 0.00009 1.85774 A25 2.02830 0.00000 0.00000 -0.00004 -0.00004 2.02827 A26 2.35208 0.00001 0.00000 0.00006 0.00006 2.35214 A27 1.90277 -0.00001 0.00000 -0.00003 -0.00003 1.90274 A28 1.88429 -0.00001 0.00000 -0.00001 -0.00001 1.88428 A29 1.86742 0.00000 0.00000 0.00007 0.00007 1.86748 A30 2.10318 0.00000 0.00000 -0.00002 -0.00002 2.10316 A31 2.20176 0.00000 0.00000 -0.00001 -0.00001 2.20175 A32 1.90270 0.00001 0.00000 0.00005 0.00005 1.90275 A33 2.02826 0.00000 0.00000 0.00000 0.00000 2.02826 A34 2.35219 0.00000 0.00000 -0.00005 -0.00005 2.35214 A35 1.86756 0.00001 0.00000 -0.00009 -0.00009 1.86747 A36 2.20175 0.00000 0.00000 -0.00008 -0.00008 2.20167 A37 2.10315 0.00000 0.00000 0.00007 0.00007 2.10321 D1 -0.01810 0.00000 0.00000 -0.00040 -0.00040 -0.01850 D2 2.95384 0.00000 0.00000 -0.00039 -0.00039 2.95345 D3 2.72344 0.00001 0.00000 0.00013 0.00013 2.72356 D4 -0.58781 0.00002 0.00000 0.00014 0.00014 -0.58767 D5 -2.96528 0.00000 0.00000 -0.00026 -0.00026 -2.96554 D6 1.21083 0.00001 0.00000 -0.00033 -0.00033 1.21050 D7 -0.80535 0.00000 0.00000 -0.00036 -0.00036 -0.80571 D8 0.56196 -0.00002 0.00000 -0.00071 -0.00071 0.56125 D9 -1.54512 -0.00001 0.00000 -0.00078 -0.00078 -1.54590 D10 2.72189 -0.00002 0.00000 -0.00081 -0.00081 2.72108 D11 -2.97248 0.00000 0.00000 0.00004 0.00004 -2.97243 D12 0.00014 0.00000 0.00000 0.00017 0.00017 0.00030 D13 0.00018 0.00000 0.00000 0.00005 0.00005 0.00023 D14 2.97279 0.00000 0.00000 0.00018 0.00018 2.97296 D15 -2.95360 0.00000 0.00000 -0.00001 -0.00001 -2.95360 D16 0.58782 0.00000 0.00000 0.00006 0.00006 0.58788 D17 0.01829 0.00001 0.00000 0.00013 0.00013 0.01842 D18 -2.72347 0.00000 0.00000 0.00019 0.00019 -2.72328 D19 -0.56252 0.00000 0.00000 -0.00064 -0.00064 -0.56316 D20 -2.72255 0.00000 0.00000 -0.00055 -0.00055 -2.72311 D21 1.54445 0.00000 0.00000 -0.00061 -0.00061 1.54384 D22 2.96454 -0.00001 0.00000 -0.00057 -0.00057 2.96397 D23 0.80451 -0.00001 0.00000 -0.00049 -0.00049 0.80402 D24 -1.21167 0.00000 0.00000 -0.00054 -0.00054 -1.21221 D25 0.00040 0.00000 0.00000 0.00088 0.00088 0.00129 D26 2.16182 0.00000 0.00000 0.00075 0.00075 2.16257 D27 -2.09052 0.00000 0.00000 0.00084 0.00084 -2.08968 D28 2.09148 0.00000 0.00000 0.00099 0.00099 2.09247 D29 -2.03028 0.00000 0.00000 0.00085 0.00085 -2.02943 D30 0.00056 0.00000 0.00000 0.00095 0.00095 0.00151 D31 -2.16084 0.00001 0.00000 0.00101 0.00101 -2.15983 D32 0.00058 0.00000 0.00000 0.00087 0.00087 0.00145 D33 2.03142 0.00000 0.00000 0.00097 0.00097 2.03239 D34 3.12473 -0.00001 0.00000 -0.00023 -0.00023 3.12450 D35 -0.00900 0.00000 0.00000 -0.00008 -0.00008 -0.00908 D36 -3.12615 0.00000 0.00000 0.00024 0.00024 -3.12591 D37 -0.44466 0.00001 0.00000 0.00031 0.00031 -0.44435 D38 0.00550 0.00000 0.00000 0.00005 0.00005 0.00556 D39 2.68700 0.00000 0.00000 0.00012 0.00012 2.68712 D40 0.00903 0.00000 0.00000 0.00008 0.00008 0.00911 D41 -3.12417 -0.00001 0.00000 -0.00036 -0.00036 -3.12454 D42 0.00005 0.00001 0.00000 0.00000 0.00000 0.00004 D43 2.64822 0.00001 0.00000 -0.00019 -0.00019 2.64803 D44 -2.64794 0.00000 0.00000 -0.00008 -0.00008 -2.64801 D45 0.00023 0.00001 0.00000 -0.00026 -0.00026 -0.00002 D46 -0.00558 -0.00001 0.00000 -0.00005 -0.00005 -0.00563 D47 -2.68726 -0.00002 0.00000 0.00017 0.00017 -2.68709 D48 3.12541 0.00002 0.00000 0.00051 0.00051 3.12592 D49 0.44373 0.00001 0.00000 0.00073 0.00073 0.44446 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002852 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-1.438458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438124 -0.407515 -2.680219 2 1 0 -0.454367 -0.792951 -3.712860 3 6 0 -1.607201 0.081117 -2.101335 4 1 0 -2.549347 0.103943 -2.669845 5 6 0 -1.604456 0.345770 -0.729400 6 1 0 -2.544440 0.578916 -0.206490 7 6 0 -0.432666 0.106989 -0.014921 8 1 0 -0.444440 0.133439 1.087050 9 6 0 0.888411 0.030803 -2.160757 10 6 0 0.891231 0.320400 -0.665596 11 1 0 1.177010 0.966194 -2.717412 12 1 0 1.670165 -0.737192 -2.403431 13 1 0 1.675413 -0.300865 -0.156771 14 1 0 1.179652 1.396222 -0.499605 15 8 0 -2.321111 -3.187351 -3.017433 16 6 0 -1.779690 -2.804451 -1.992757 17 8 0 -2.570689 -2.822211 -0.826901 18 6 0 -0.418676 -2.307862 -1.648282 19 6 0 -1.774741 -2.372184 0.245084 20 6 0 -0.415624 -2.040694 -0.265353 21 1 0 0.446104 -2.596296 -2.251112 22 8 0 -2.311489 -2.345437 1.340939 23 1 0 0.452010 -2.084587 0.397796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102349 0.000000 3 C 1.393058 2.165649 0.000000 4 H 2.172317 2.506241 1.100620 0.000000 5 C 2.394465 3.394175 1.397230 2.171779 0.000000 6 H 3.395431 4.306397 2.171787 2.508733 1.100619 7 C 2.714508 3.805932 2.394436 3.395434 1.393050 8 H 3.805914 4.888500 3.394193 4.306479 2.165690 9 C 1.490523 2.211481 2.496827 3.476019 2.891778 10 C 2.521061 3.512265 2.891499 3.987662 2.496632 11 H 2.120641 2.597480 2.985757 3.825112 3.474719 12 H 2.151785 2.496267 3.391462 4.310773 3.833840 13 H 3.293357 4.174192 3.834422 4.932343 3.391693 14 H 3.259715 4.217524 3.472979 4.503927 2.984546 15 O 3.374439 3.114724 3.468686 3.317457 4.269851 16 C 2.831555 2.959961 2.892757 3.083760 3.398627 17 O 3.716635 4.114058 3.313881 3.458219 3.313490 18 C 2.162543 2.560998 2.706487 3.376412 3.048308 19 C 3.768802 4.461243 3.398888 3.902311 2.892385 20 C 2.915366 3.666561 3.048404 3.864431 2.706266 21 H 2.399323 2.489901 3.377430 4.054547 3.895658 22 O 4.840945 5.603571 4.270063 4.705574 3.468255 23 H 3.616502 4.403106 3.895674 4.817492 3.377316 6 7 8 9 10 6 H 0.000000 7 C 2.172327 0.000000 8 H 2.506331 1.102351 0.000000 9 C 3.987990 2.521044 3.512161 0.000000 10 C 3.475838 1.490512 2.211502 1.522951 0.000000 11 H 4.505986 3.260789 4.218591 1.126104 2.169947 12 H 4.931692 3.292342 4.172890 1.122428 2.178373 13 H 4.310876 2.151851 2.495894 2.178379 1.122414 14 H 3.823973 2.120521 2.598031 2.169935 1.126114 15 O 4.704895 4.840865 5.603242 4.625088 5.306090 16 C 3.901636 3.768659 4.460863 3.896878 4.319707 17 O 3.457349 3.716270 4.113394 4.678059 4.678345 18 C 3.864082 2.915402 3.666423 2.727721 3.096658 19 C 3.083074 2.831090 2.959182 4.319121 3.897019 20 C 3.376045 2.162302 2.560602 3.095831 2.728155 21 H 4.817240 3.616702 4.403163 2.665605 3.349494 22 O 3.316721 3.373830 3.113705 5.305446 4.624964 23 H 4.054396 2.399165 2.489646 3.348360 2.666023 11 12 13 14 15 11 H 0.000000 12 H 1.800919 0.000000 13 H 2.900125 2.288644 0.000000 14 H 2.259115 2.901140 1.800949 0.000000 15 O 5.438640 4.723405 5.699771 6.293166 0.000000 16 C 4.846129 4.042736 4.645054 5.350968 1.220536 17 O 5.654316 4.981725 4.983537 5.653968 2.234736 18 C 3.795879 2.720388 3.261572 4.194562 2.503465 19 C 5.351074 4.642759 4.044183 4.846018 3.406910 20 C 4.194098 3.258989 2.722358 3.796337 3.538311 21 H 3.666469 2.231097 3.341627 4.421094 2.931565 22 O 6.293389 5.697397 4.724278 5.438353 4.438954 23 H 4.420115 3.338599 2.232918 3.667536 4.535425 16 17 18 19 20 16 C 0.000000 17 O 1.408976 0.000000 18 C 1.489169 2.360165 0.000000 19 C 2.279213 1.408974 2.329783 0.000000 20 C 2.329791 2.360171 1.408503 1.489171 0.000000 21 H 2.250386 3.343718 1.092905 3.348638 2.234839 22 O 3.406910 2.234732 3.538304 1.220537 2.503467 23 H 3.348647 3.343752 2.234811 2.250434 1.092924 21 22 23 21 H 0.000000 22 O 4.535425 0.000000 23 H 2.697887 2.931636 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 -1.303729 -1.357363 0.296893 2 1 0 -1.153683 -2.444379 0.191753 3 6 0 -0.846527 -0.698723 1.436090 4 1 0 -0.349673 -1.254513 2.245780 5 6 0 -0.846280 0.698507 1.436016 6 1 0 -0.349048 1.254220 2.245526 7 6 0 -1.303598 1.357145 0.296874 8 1 0 -1.153376 2.444121 0.191533 9 6 0 -2.401581 -0.761526 -0.516347 10 6 0 -2.402092 0.761425 -0.515563 11 1 0 -3.376401 -1.130166 -0.089801 12 1 0 -2.351349 -1.143803 -1.570475 13 1 0 -2.353649 1.144839 -1.569347 14 1 0 -3.376531 1.128947 -0.087160 15 8 0 1.950018 -2.219295 0.058055 16 6 0 1.467291 -1.139511 -0.243194 17 8 0 2.155197 0.000223 0.218333 18 6 0 0.277507 -0.704370 -1.025939 19 6 0 1.466958 1.139702 -0.243320 20 6 0 0.277277 0.704133 -1.025988 21 1 0 -0.141858 -1.349187 -1.802331 22 8 0 1.949350 2.219660 0.057848 23 1 0 -0.142313 1.348700 -1.802493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578741 0.8579701 0.6508852 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 422.5633248129 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= 12.484279 Diff= 0.815D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.424773 Diff=-0.129D+02 RMSDP= 0.514D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= -1.306314 Diff=-0.882D+00 RMSDP= 0.239D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.442581 Diff=-0.136D+00 RMSDP= 0.281D-03. It= 5 PL= 0.143D-02 DiagD=F ESCF= -1.403449 Diff= 0.391D-01 RMSDP= 0.118D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.403804 Diff=-0.355D-03 RMSDP= 0.115D-03. It= 7 PL= 0.402D-04 DiagD=F ESCF= -1.404015 Diff=-0.211D-03 RMSDP= 0.140D-04. It= 8 PL= 0.270D-04 DiagD=F ESCF= -1.403920 Diff= 0.953D-04 RMSDP= 0.101D-04. It= 9 PL= 0.179D-04 DiagD=F ESCF= -1.403922 Diff=-0.165D-05 RMSDP= 0.166D-04. It= 10 PL= 0.673D-05 DiagD=F ESCF= -1.403925 Diff=-0.303D-05 RMSDP= 0.335D-05. It= 11 PL= 0.547D-05 DiagD=F ESCF= -1.403924 Diff= 0.122D-05 RMSDP= 0.252D-05. 3-point extrapolation. It= 12 PL= 0.406D-05 DiagD=F ESCF= -1.403924 Diff=-0.101D-06 RMSDP= 0.716D-05. It= 13 PL= 0.172D-04 DiagD=F ESCF= -1.403924 Diff=-0.363D-07 RMSDP= 0.286D-05. It= 14 PL= 0.441D-05 DiagD=F ESCF= -1.403924 Diff= 0.741D-07 RMSDP= 0.216D-05. It= 15 PL= 0.340D-05 DiagD=F ESCF= -1.403924 Diff=-0.736D-07 RMSDP= 0.681D-05. It= 16 PL= 0.320D-06 DiagD=F ESCF= -1.403924 Diff=-0.415D-06 RMSDP= 0.616D-07. It= 17 PL= 0.176D-06 DiagD=F ESCF= -1.403924 Diff= 0.318D-06 RMSDP= 0.445D-07. Energy= -0.051594261934 NIter= 18. Dipole moment= -2.304966 -0.000234 -0.758566 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015689 0.000000791 0.000012002 2 1 0.000003290 -0.000003409 -0.000001135 3 6 0.000009523 -0.000003519 -0.000013207 4 1 0.000001194 -0.000001875 0.000000102 5 6 -0.000011620 0.000014991 -0.000001324 6 1 0.000000263 0.000000456 -0.000000173 7 6 -0.000007223 -0.000002073 0.000008231 8 1 -0.000000369 0.000003213 0.000001551 9 6 -0.000003698 -0.000004163 -0.000003164 10 6 0.000003400 -0.000007419 -0.000000089 11 1 -0.000004803 0.000001550 0.000001118 12 1 0.000005051 0.000005701 -0.000003270 13 1 -0.000002444 -0.000004304 0.000000767 14 1 0.000003184 -0.000001356 0.000001527 15 8 0.000000653 0.000001819 0.000002948 16 6 0.000001341 0.000006491 -0.000001043 17 8 0.000003879 0.000001771 0.000001437 18 6 -0.000002881 -0.000001066 0.000003196 19 6 -0.000008461 0.000007164 -0.000000870 20 6 0.000022703 -0.000012224 -0.000001032 21 1 0.000002909 -0.000002530 -0.000001156 22 8 0.000002754 -0.000001469 -0.000002119 23 1 -0.000002959 0.000001456 -0.000004297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022703 RMS 0.000005879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012023 RMS 0.000003239 Search for a saddle point. Step number 8 out of a maximum of 135 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 --- -0.03815 0.00145 0.00500 0.00684 0.00822 Eigenvalues --- 0.00904 0.01069 0.01145 0.01219 0.01380 Eigenvalues --- 0.01701 0.01914 0.02102 0.02410 0.02448 Eigenvalues --- 0.02638 0.03252 0.03454 0.03575 0.04151 Eigenvalues --- 0.04182 0.04692 0.06378 0.07527 0.08112 Eigenvalues --- 0.08395 0.08507 0.08667 0.09132 0.09914 Eigenvalues --- 0.10503 0.11022 0.11205 0.12490 0.14293 Eigenvalues --- 0.16604 0.17363 0.17615 0.23021 0.28456 Eigenvalues --- 0.30484 0.30896 0.31382 0.31642 0.31829 Eigenvalues --- 0.32483 0.33676 0.34105 0.35189 0.35748 Eigenvalues --- 0.36351 0.36680 0.38341 0.39514 0.39651 Eigenvalues --- 0.40353 0.44566 0.49098 0.54951 0.62029 Eigenvalues --- 0.67550 1.17451 1.185271000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01180 -0.10880 -0.01313 0.12404 0.37878 R6 R7 R8 R9 R10 1 0.13290 0.03473 0.21988 0.00143 0.09833 R11 R12 R13 R14 R15 1 -0.03459 0.18369 0.00010 -0.09872 -0.00719 R16 R17 R18 R19 R20 1 -0.01179 -0.00851 0.08525 0.36308 0.14903 R21 R22 R23 R24 R25 1 0.21711 0.00391 0.00195 0.00053 0.13709 R26 R27 R28 R29 R30 1 0.00075 0.00143 0.11768 -0.00195 -0.02963 R31 R32 R33 R34 R35 1 -0.00321 0.00530 0.00177 0.00217 -0.11544 R36 R37 R38 R39 A1 1 -0.01544 0.00882 -0.00400 -0.01545 0.02863 A2 A3 A4 A5 A6 1 0.00043 0.04055 0.01977 0.01817 -0.03969 A7 A8 A9 A10 A11 1 -0.03408 0.00715 0.02284 0.02667 0.03615 A12 A13 A14 A15 A16 1 -0.00235 0.01195 -0.01739 0.01322 -0.00425 A17 A18 A19 A20 A21 1 -0.00151 -0.00357 0.01271 0.01260 -0.01525 A22 A23 A24 A25 A26 1 0.00061 -0.00605 -0.00646 0.00704 0.00803 A27 A28 A29 A30 A31 1 -0.01509 -0.00923 0.02227 0.01429 0.06517 A32 A33 A34 A35 A36 1 -0.01370 0.00911 0.00460 0.01635 0.06865 A37 D1 D2 D3 D4 1 0.01840 -0.05051 -0.06612 0.14769 0.13208 D5 D6 D7 D8 D9 1 0.07668 0.08662 0.09359 -0.12025 -0.11031 D10 D11 D12 D13 D14 1 -0.10334 0.00934 -0.01544 -0.00024 -0.02502 D15 D16 D17 D18 D19 1 0.06291 -0.10844 0.03229 -0.13906 0.10894 D20 D21 D22 D23 D24 1 0.08915 0.09869 -0.06230 -0.08209 -0.07255 D25 D26 D27 D28 D29 1 0.00241 0.02869 0.01777 -0.01488 0.01139 D30 D31 D32 D33 D34 1 0.00047 -0.02249 0.00379 -0.00713 0.05368 D35 D36 D37 D38 D39 1 0.05567 -0.03058 0.18339 -0.03314 0.18083 D40 D41 D42 D43 D44 1 -0.05665 -0.05796 -0.00158 0.21374 -0.21279 D45 D46 D47 D48 D49 1 0.00253 0.03580 -0.18203 0.03745 -0.18038 RFO step: Lambda0=7.876972789D-10 Lambda=-6.79086186D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042887 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 0.00000 0.00000 0.00001 0.00001 2.08315 R2 2.63250 -0.00001 0.00000 0.00001 0.00001 2.63251 R3 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R4 5.35086 0.00000 0.00000 -0.00105 -0.00105 5.34981 R5 4.08661 0.00000 0.00000 -0.00042 -0.00042 4.08620 R6 4.53406 0.00000 0.00000 -0.00003 -0.00003 4.53403 R7 5.59352 0.00000 0.00000 -0.00132 -0.00132 5.59220 R8 4.83959 0.00000 0.00000 -0.00054 -0.00054 4.83905 R9 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R10 2.64038 0.00001 0.00000 0.00000 0.00000 2.64039 R11 5.46652 0.00000 0.00000 -0.00067 -0.00067 5.46585 R12 5.11452 0.00000 0.00000 0.00000 0.00000 5.11452 R13 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R14 2.63248 0.00001 0.00000 0.00000 0.00000 2.63248 R15 5.46582 0.00001 0.00000 0.00036 0.00036 5.46617 R16 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R17 2.81666 0.00001 0.00000 0.00001 0.00001 2.81667 R18 5.34998 -0.00001 0.00000 0.00026 0.00026 5.35025 R19 4.08616 0.00000 0.00000 0.00036 0.00036 4.08652 R20 4.53377 0.00001 0.00000 0.00037 0.00037 4.53414 R21 4.83884 0.00001 0.00000 0.00048 0.00048 4.83932 R22 2.87796 0.00000 0.00000 0.00001 0.00001 2.87797 R23 2.12803 0.00000 0.00000 0.00001 0.00001 2.12804 R24 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12107 R25 5.15465 0.00000 0.00000 0.00003 0.00003 5.15467 R26 2.12106 0.00000 0.00000 0.00001 0.00001 2.12106 R27 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R28 5.15547 -0.00001 0.00000 -0.00044 -0.00044 5.15502 R29 5.14079 0.00000 0.00000 0.00118 0.00118 5.14197 R30 5.14451 -0.00001 0.00000 -0.00173 -0.00173 5.14279 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R32 2.66258 0.00000 0.00000 -0.00001 -0.00001 2.66257 R33 2.81412 0.00000 0.00000 0.00001 0.00001 2.81413 R34 2.66258 -0.00001 0.00000 0.00001 0.00001 2.66259 R35 2.66168 0.00000 0.00000 -0.00001 -0.00001 2.66168 R36 2.06529 0.00000 0.00000 0.00001 0.00001 2.06531 R37 2.81413 0.00001 0.00000 -0.00001 -0.00001 2.81412 R38 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R39 2.06533 -0.00001 0.00000 -0.00002 -0.00002 2.06530 A1 2.09388 0.00000 0.00000 0.00003 0.00003 2.09390 A2 2.02908 0.00000 0.00000 0.00001 0.00001 2.02909 A3 2.09314 0.00000 0.00000 -0.00013 -0.00013 2.09301 A4 2.10715 0.00000 0.00000 0.00001 0.00001 2.10717 A5 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A6 2.10011 0.00000 0.00000 0.00001 0.00001 2.10012 A7 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10012 A8 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A9 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10717 A10 2.09395 0.00000 0.00000 -0.00001 -0.00001 2.09394 A11 2.09289 0.00000 0.00000 0.00009 0.00009 2.09299 A12 2.02912 0.00000 0.00000 -0.00002 -0.00002 2.02910 A13 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A14 1.87557 0.00000 0.00000 -0.00006 -0.00006 1.87551 A15 1.92122 0.00000 0.00000 0.00006 0.00006 1.92128 A16 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A17 1.91886 0.00000 0.00000 0.00002 0.00002 1.91888 A18 1.85770 0.00000 0.00000 0.00002 0.00002 1.85771 A19 1.98199 0.00000 0.00000 0.00000 0.00000 1.98200 A20 1.92134 0.00000 0.00000 -0.00004 -0.00004 1.92130 A21 1.87541 0.00000 0.00000 0.00005 0.00005 1.87546 A22 1.91888 0.00000 0.00000 0.00000 0.00000 1.91889 A23 1.90376 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.85774 0.00000 0.00000 -0.00002 -0.00002 1.85772 A25 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 A26 2.35214 0.00000 0.00000 -0.00001 -0.00001 2.35213 A27 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A28 1.88428 0.00000 0.00000 0.00000 0.00000 1.88429 A29 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A30 2.10316 0.00000 0.00000 0.00003 0.00003 2.10319 A31 2.20175 0.00000 0.00000 -0.00004 -0.00004 2.20171 A32 1.90275 0.00000 0.00000 -0.00001 -0.00001 1.90274 A33 2.02826 0.00000 0.00000 0.00000 0.00000 2.02826 A34 2.35214 0.00000 0.00000 0.00001 0.00001 2.35215 A35 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A36 2.20167 0.00000 0.00000 0.00005 0.00005 2.20172 A37 2.10321 0.00000 0.00000 0.00001 0.00001 2.10322 D1 -0.01850 0.00000 0.00000 0.00009 0.00009 -0.01841 D2 2.95345 0.00000 0.00000 0.00009 0.00009 2.95354 D3 2.72356 0.00000 0.00000 -0.00018 -0.00018 2.72338 D4 -0.58767 0.00000 0.00000 -0.00018 -0.00018 -0.58785 D5 -2.96554 0.00000 0.00000 0.00063 0.00063 -2.96491 D6 1.21050 0.00000 0.00000 0.00070 0.00070 1.21120 D7 -0.80571 0.00000 0.00000 0.00069 0.00069 -0.80502 D8 0.56125 0.00000 0.00000 0.00088 0.00088 0.56213 D9 -1.54590 0.00000 0.00000 0.00095 0.00095 -1.54494 D10 2.72108 0.00001 0.00000 0.00094 0.00094 2.72202 D11 -2.97243 0.00000 0.00000 -0.00017 -0.00017 -2.97261 D12 0.00030 0.00000 0.00000 -0.00022 -0.00022 0.00008 D13 0.00023 0.00000 0.00000 -0.00017 -0.00017 0.00005 D14 2.97296 0.00000 0.00000 -0.00022 -0.00022 2.97275 D15 -2.95360 0.00000 0.00000 0.00010 0.00010 -2.95351 D16 0.58788 0.00000 0.00000 -0.00006 -0.00006 0.58782 D17 0.01842 0.00000 0.00000 0.00005 0.00005 0.01847 D18 -2.72328 0.00000 0.00000 -0.00011 -0.00011 -2.72338 D19 -0.56316 0.00000 0.00000 0.00077 0.00077 -0.56239 D20 -2.72311 0.00000 0.00000 0.00079 0.00079 -2.72232 D21 1.54384 0.00000 0.00000 0.00081 0.00081 1.54465 D22 2.96397 0.00000 0.00000 0.00062 0.00062 2.96459 D23 0.80402 0.00000 0.00000 0.00064 0.00064 0.80466 D24 -1.21221 0.00000 0.00000 0.00065 0.00065 -1.21156 D25 0.00129 0.00000 0.00000 -0.00110 -0.00110 0.00019 D26 2.16257 0.00000 0.00000 -0.00114 -0.00114 2.16143 D27 -2.08968 0.00000 0.00000 -0.00117 -0.00117 -2.09085 D28 2.09247 0.00000 0.00000 -0.00120 -0.00120 2.09127 D29 -2.02943 0.00000 0.00000 -0.00125 -0.00125 -2.03067 D30 0.00151 0.00000 0.00000 -0.00127 -0.00127 0.00024 D31 -2.15983 0.00000 0.00000 -0.00118 -0.00118 -2.16102 D32 0.00145 0.00000 0.00000 -0.00123 -0.00123 0.00023 D33 2.03239 0.00000 0.00000 -0.00125 -0.00125 2.03114 D34 3.12450 0.00000 0.00000 0.00006 0.00006 3.12456 D35 -0.00908 0.00000 0.00000 0.00001 0.00001 -0.00908 D36 -3.12591 0.00000 0.00000 -0.00010 -0.00010 -3.12601 D37 -0.44435 0.00000 0.00000 -0.00014 -0.00014 -0.44449 D38 0.00556 0.00000 0.00000 -0.00003 -0.00003 0.00552 D39 2.68712 0.00000 0.00000 -0.00007 -0.00007 2.68705 D40 0.00911 0.00000 0.00000 0.00002 0.00002 0.00913 D41 -3.12454 0.00000 0.00000 0.00009 0.00009 -3.12444 D42 0.00004 0.00000 0.00000 0.00004 0.00004 0.00009 D43 2.64803 0.00000 0.00000 0.00018 0.00018 2.64821 D44 -2.64801 0.00000 0.00000 0.00006 0.00006 -2.64795 D45 -0.00002 0.00000 0.00000 0.00020 0.00020 0.00017 D46 -0.00563 0.00000 0.00000 -0.00004 -0.00004 -0.00567 D47 -2.68709 0.00000 0.00000 -0.00018 -0.00018 -2.68727 D48 3.12592 0.00000 0.00000 -0.00013 -0.00013 3.12579 D49 0.44446 0.00000 0.00000 -0.00027 -0.00027 0.44419 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-3.356047D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438222 -0.407811 -2.680152 2 1 0 -0.454454 -0.793467 -3.712717 3 6 0 -1.607294 0.080944 -2.101348 4 1 0 -2.549471 0.103583 -2.669812 5 6 0 -1.604466 0.345971 -0.729485 6 1 0 -2.544403 0.579390 -0.206611 7 6 0 -0.432710 0.107176 -0.014956 8 1 0 -0.444498 0.133846 1.087010 9 6 0 0.888234 0.030988 -2.160886 10 6 0 0.891286 0.320053 -0.665619 11 1 0 1.176120 0.966765 -2.717270 12 1 0 1.670362 -0.736457 -2.404061 13 1 0 1.675102 -0.301879 -0.157037 14 1 0 1.180402 1.395627 -0.499253 15 8 0 -2.320807 -3.187018 -3.017579 16 6 0 -1.779479 -2.804289 -1.992790 17 8 0 -2.570629 -2.822051 -0.827045 18 6 0 -0.418462 -2.307846 -1.648106 19 6 0 -1.774784 -2.372155 0.245079 20 6 0 -0.415587 -2.040726 -0.265171 21 1 0 0.446405 -2.596361 -2.250785 22 8 0 -2.311650 -2.345525 1.340878 23 1 0 0.451938 -2.084561 0.398105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102354 0.000000 3 C 1.393063 2.165674 0.000000 4 H 2.172327 2.506281 1.100619 0.000000 5 C 2.394455 3.394189 1.397232 2.171786 0.000000 6 H 3.395433 4.306437 2.171785 2.508740 1.100619 7 C 2.714500 3.805925 2.394445 3.395430 1.393049 8 H 3.805909 4.888496 3.394189 4.306453 2.165681 9 C 1.490526 2.211497 2.496738 3.475930 2.891657 10 C 2.521055 3.512229 2.891607 3.987788 2.496703 11 H 2.120598 2.597711 2.985202 3.824574 3.473951 12 H 2.151826 2.496132 3.391578 4.310832 3.834104 13 H 3.292942 4.173671 3.834191 4.932084 3.391604 14 H 3.260161 4.217966 3.473665 4.504737 2.985009 15 O 3.373718 3.113772 3.468163 3.316818 4.269722 16 C 2.830997 2.959264 2.892404 3.083337 3.398633 17 O 3.716143 4.113447 3.313494 3.457683 3.313510 18 C 2.162323 2.560714 2.706486 3.376399 3.048477 19 C 3.768556 4.460905 3.398744 3.902051 2.892574 20 C 2.915314 3.666434 3.048474 3.864430 2.706537 21 H 2.399306 2.489823 3.377569 4.054695 3.895862 22 O 4.840779 5.603292 4.269987 4.705350 3.468524 23 H 3.616565 4.403104 3.895781 4.817524 3.377535 6 7 8 9 10 6 H 0.000000 7 C 2.172318 0.000000 8 H 2.506305 1.102352 0.000000 9 C 3.987848 2.521054 3.512205 0.000000 10 C 3.475903 1.490517 2.211493 1.522955 0.000000 11 H 4.505081 3.260326 4.218140 1.126108 2.169940 12 H 4.931985 3.292788 4.173445 1.122421 2.178384 13 H 4.310837 2.151833 2.496040 2.178388 1.122419 14 H 3.824402 2.120561 2.597812 2.169937 1.126111 15 O 4.705036 4.840699 5.603242 4.624655 5.305544 16 C 3.901901 3.768587 4.460940 3.896633 4.319246 17 O 3.457662 3.716256 4.113558 4.677894 4.678004 18 C 3.864410 2.915427 3.666524 2.727736 3.096219 19 C 3.083497 2.831230 2.959484 4.319193 3.896829 20 C 3.376433 2.162495 2.560858 3.096076 2.727921 21 H 4.817569 3.616751 4.403250 2.665757 3.349051 22 O 3.317232 3.374084 3.114158 5.305603 4.624946 23 H 4.054674 2.399361 2.489883 3.348782 2.665840 11 12 13 14 15 11 H 0.000000 12 H 1.800927 0.000000 13 H 2.900558 2.288668 0.000000 14 H 2.259102 2.900713 1.800936 0.000000 15 O 5.438069 4.723460 5.698598 6.292938 0.000000 16 C 4.845750 4.043078 4.643940 5.350781 1.220536 17 O 5.653866 4.982236 4.982610 5.653892 2.234737 18 C 3.795903 2.721013 3.260399 4.194275 2.503461 19 C 5.350862 4.643541 4.043445 4.845961 3.406916 20 C 4.194201 3.259931 2.721445 3.796117 3.538304 21 H 3.666873 2.231772 3.340378 4.420700 2.931606 22 O 6.293200 5.698253 4.723815 5.438449 4.438957 23 H 4.420474 3.339772 2.232100 3.667101 4.535462 16 17 18 19 20 16 C 0.000000 17 O 1.408969 0.000000 18 C 1.489172 2.360163 0.000000 19 C 2.279215 1.408980 2.329784 0.000000 20 C 2.329785 2.360164 1.408499 1.489166 0.000000 21 H 2.250413 3.343720 1.092913 3.348624 2.234821 22 O 3.406906 2.234734 3.538305 1.220537 2.503468 23 H 3.348673 3.343769 2.234822 2.250425 1.092912 21 22 23 21 H 0.000000 22 O 4.535397 0.000000 23 H 2.697886 2.931610 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 1.303515 1.357223 0.296778 2 1 0 1.153394 2.444220 0.191484 3 6 0 0.846360 0.698678 1.436054 4 1 0 0.349383 1.254500 2.245645 5 6 0 0.846337 -0.698554 1.436156 6 1 0 0.349296 -1.254240 2.245802 7 6 0 1.303562 -1.357277 0.297027 8 1 0 1.153403 -2.444275 0.191832 9 6 0 2.401662 0.761392 -0.516073 10 6 0 2.401767 -0.761562 -0.515816 11 1 0 3.376312 1.129609 -0.088764 12 1 0 2.352197 1.144063 -1.570087 13 1 0 2.352593 -1.144605 -1.569706 14 1 0 3.376371 -1.129492 -0.088145 15 8 0 -1.949392 2.219530 0.058035 16 6 0 -1.466964 1.139626 -0.243262 17 8 0 -2.155051 0.000061 0.218390 18 6 0 -0.277354 0.704204 -1.026120 19 6 0 -1.467095 -1.139589 -0.243281 20 6 0 -0.277396 -0.704295 -1.026065 21 1 0 0.142043 1.348853 -1.802646 22 8 0 -1.949738 -2.219427 0.057908 23 1 0 0.142095 -1.349033 -1.802464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578360 0.8580384 0.6509347 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 422.5681843829 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= 204.384935 Diff= 0.200D+03 RMSDP= 0.188D+00. It= 2 PL= 0.127D+00 DiagD=T ESCF= 32.079093 Diff=-0.172D+03 RMSDP= 0.348D-01. It= 3 PL= 0.476D-01 DiagD=T ESCF= 5.061908 Diff=-0.270D+02 RMSDP= 0.217D-01. It= 4 PL= 0.284D-01 DiagD=F ESCF= -3.040741 Diff=-0.810D+01 RMSDP= 0.471D-02. It= 5 PL= 0.135D-01 DiagD=F ESCF= -1.251654 Diff= 0.179D+01 RMSDP= 0.227D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.352568 Diff=-0.101D+00 RMSDP= 0.362D-02. It= 7 PL= 0.332D-02 DiagD=F ESCF= -1.505564 Diff=-0.153D+00 RMSDP= 0.352D-03. It= 8 PL= 0.983D-03 DiagD=F ESCF= -1.402642 Diff= 0.103D+00 RMSDP= 0.218D-03. It= 9 PL= 0.542D-03 DiagD=F ESCF= -1.403564 Diff=-0.923D-03 RMSDP= 0.242D-03. It= 10 PL= 0.807D-04 DiagD=F ESCF= -1.404308 Diff=-0.744D-03 RMSDP= 0.251D-04. It= 11 PL= 0.479D-04 DiagD=F ESCF= -1.403915 Diff= 0.393D-03 RMSDP= 0.173D-04. It= 12 PL= 0.298D-04 DiagD=F ESCF= -1.403920 Diff=-0.494D-05 RMSDP= 0.310D-04. It= 13 PL= 0.807D-05 DiagD=F ESCF= -1.403930 Diff=-0.100D-04 RMSDP= 0.454D-05. It= 14 PL= 0.731D-05 DiagD=F ESCF= -1.403925 Diff= 0.532D-05 RMSDP= 0.302D-05. It= 15 PL= 0.505D-05 DiagD=F ESCF= -1.403925 Diff=-0.142D-06 RMSDP= 0.610D-05. It= 16 PL= 0.112D-05 DiagD=F ESCF= -1.403925 Diff=-0.369D-06 RMSDP= 0.770D-06. It= 17 PL= 0.109D-05 DiagD=F ESCF= -1.403925 Diff= 0.207D-06 RMSDP= 0.490D-06. It= 18 PL= 0.781D-06 DiagD=F ESCF= -1.403925 Diff=-0.380D-08 RMSDP= 0.113D-05. It= 19 PL= 0.215D-06 DiagD=F ESCF= -1.403925 Diff=-0.124D-07 RMSDP= 0.103D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= -1.403925 Diff= 0.781D-08 RMSDP= 0.588D-07. Energy= -0.051594298020 NIter= 21. Dipole moment= 2.304786 -0.000094 -0.758602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000654 0.000000959 0.000001630 2 1 0.000001191 -0.000000061 0.000000181 3 6 0.000000082 -0.000000144 -0.000000996 4 1 0.000000291 -0.000000294 -0.000000345 5 6 -0.000006173 0.000002759 -0.000001569 6 1 0.000000132 0.000000432 -0.000000094 7 6 0.000001356 -0.000010200 0.000002361 8 1 0.000000078 -0.000000469 -0.000000414 9 6 -0.000001009 -0.000000762 -0.000000771 10 6 0.000000305 -0.000000808 0.000000063 11 1 -0.000001371 0.000000390 0.000000323 12 1 0.000001502 0.000001568 -0.000001058 13 1 0.000000255 -0.000000207 0.000000250 14 1 0.000000972 -0.000000496 0.000000216 15 8 -0.000000745 -0.000001511 0.000000455 16 6 -0.000001609 -0.000001295 0.000000614 17 8 0.000000720 0.000001951 0.000001952 18 6 -0.000001235 0.000000262 -0.000002365 19 6 -0.000001217 0.000001151 -0.000001738 20 6 0.000004145 0.000003479 0.000004839 21 1 0.000001332 0.000000898 -0.000000426 22 8 0.000001229 0.000002073 -0.000002619 23 1 -0.000000887 0.000000326 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010200 RMS 0.000002005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006063 RMS 0.000001091 Search for a saddle point. Step number 9 out of a maximum of 135 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 9 Eigenvalues --- -0.03832 0.00141 0.00524 0.00663 0.00821 Eigenvalues --- 0.00877 0.01066 0.01152 0.01216 0.01382 Eigenvalues --- 0.01711 0.01907 0.02095 0.02408 0.02443 Eigenvalues --- 0.02641 0.03252 0.03454 0.03578 0.04152 Eigenvalues --- 0.04183 0.04682 0.06378 0.07528 0.08112 Eigenvalues --- 0.08395 0.08506 0.08667 0.09132 0.09914 Eigenvalues --- 0.10503 0.11022 0.11205 0.12490 0.14294 Eigenvalues --- 0.16602 0.17362 0.17615 0.23022 0.28457 Eigenvalues --- 0.30484 0.30897 0.31382 0.31642 0.31829 Eigenvalues --- 0.32482 0.33677 0.34106 0.35190 0.35748 Eigenvalues --- 0.36351 0.36681 0.38343 0.39514 0.39654 Eigenvalues --- 0.40357 0.44565 0.49097 0.54953 0.62030 Eigenvalues --- 0.67551 1.17450 1.185261000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01171 -0.10856 -0.01302 0.12845 0.37386 R6 R7 R8 R9 R10 1 0.12376 0.04425 0.21836 0.00145 0.09827 R11 R12 R13 R14 R15 1 -0.03417 0.17740 0.00015 -0.09933 -0.00032 R16 R17 R18 R19 R20 1 -0.01182 -0.00883 0.09149 0.36774 0.15022 R21 R22 R23 R24 R25 1 0.22257 0.00384 0.00190 0.00055 0.13623 R26 R27 R28 R29 R30 1 0.00071 0.00150 0.12021 -0.00435 -0.02507 R31 R32 R33 R34 R35 1 -0.00324 0.00496 0.00212 0.00265 -0.11538 R36 R37 R38 R39 A1 1 -0.01528 0.00842 -0.00394 -0.01528 0.02824 A2 A3 A4 A5 A6 1 0.00002 0.04064 0.01978 0.01822 -0.03974 A7 A8 A9 A10 A11 1 -0.03429 0.00747 0.02280 0.02678 0.03634 A12 A13 A14 A15 A16 1 -0.00212 0.01218 -0.01703 0.01280 -0.00428 A17 A18 A19 A20 A21 1 -0.00167 -0.00353 0.01279 0.01262 -0.01544 A22 A23 A24 A25 A26 1 0.00059 -0.00607 -0.00632 0.00736 0.00753 A27 A28 A29 A30 A31 1 -0.01490 -0.00930 0.02193 0.01381 0.06521 A32 A33 A34 A35 A36 1 -0.01382 0.00874 0.00508 0.01668 0.06858 A37 D1 D2 D3 D4 1 0.01870 -0.04794 -0.06346 0.14797 0.13244 D5 D6 D7 D8 D9 1 0.07224 0.08183 0.08879 -0.12248 -0.11289 D10 D11 D12 D13 D14 1 -0.10593 0.01038 -0.01391 0.00089 -0.02340 D15 D16 D17 D18 D19 1 0.06310 -0.10991 0.03296 -0.14006 0.10849 D20 D21 D22 D23 D24 1 0.08867 0.09814 -0.06433 -0.08415 -0.07468 D25 D26 D27 D28 D29 1 0.00444 0.03077 0.01999 -0.01227 0.01406 D30 D31 D32 D33 D34 1 0.00328 -0.01994 0.00639 -0.00439 0.05447 D35 D36 D37 D38 D39 1 0.05560 -0.03191 0.18057 -0.03337 0.17911 D40 D41 D42 D43 D44 1 -0.05631 -0.05694 -0.00115 0.21552 -0.21058 D45 D46 D47 D48 D49 1 0.00609 0.03531 -0.18364 0.03609 -0.18286 RFO step: Lambda0=1.797359171D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010500 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 R2 2.63251 0.00000 0.00000 -0.00001 -0.00001 2.63249 R3 2.81669 0.00000 0.00000 -0.00001 -0.00001 2.81668 R4 5.34981 0.00000 0.00000 0.00003 0.00003 5.34984 R5 4.08620 0.00000 0.00000 0.00014 0.00014 4.08634 R6 4.53403 0.00000 0.00000 0.00008 0.00008 4.53411 R7 5.59220 0.00000 0.00000 -0.00002 -0.00002 5.59218 R8 4.83905 0.00000 0.00000 0.00007 0.00007 4.83912 R9 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R10 2.64039 0.00000 0.00000 0.00001 0.00001 2.64039 R11 5.46585 0.00000 0.00000 -0.00002 -0.00002 5.46584 R12 5.11452 0.00000 0.00000 0.00008 0.00008 5.11460 R13 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R14 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R15 5.46617 0.00000 0.00000 -0.00028 -0.00028 5.46590 R16 2.08314 0.00000 0.00000 0.00000 0.00000 2.08314 R17 2.81667 0.00000 0.00000 0.00001 0.00001 2.81668 R18 5.35025 0.00000 0.00000 -0.00031 -0.00031 5.34994 R19 4.08652 0.00000 0.00000 -0.00012 -0.00012 4.08640 R20 4.53414 0.00000 0.00000 -0.00005 -0.00005 4.53408 R21 4.83932 0.00000 0.00000 -0.00015 -0.00015 4.83917 R22 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R23 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R24 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R25 5.15467 0.00000 0.00000 0.00015 0.00015 5.15482 R26 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R27 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R28 5.15502 0.00000 0.00000 -0.00012 -0.00012 5.15490 R29 5.14197 0.00000 0.00000 0.00038 0.00038 5.14235 R30 5.14279 0.00000 0.00000 -0.00026 -0.00026 5.14252 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R32 2.66257 0.00000 0.00000 0.00001 0.00001 2.66257 R33 2.81413 0.00000 0.00000 -0.00001 -0.00001 2.81412 R34 2.66259 0.00000 0.00000 -0.00001 -0.00001 2.66258 R35 2.66168 0.00000 0.00000 -0.00001 -0.00001 2.66167 R36 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R37 2.81412 0.00000 0.00000 0.00000 0.00000 2.81412 R38 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R39 2.06530 0.00000 0.00000 -0.00001 -0.00001 2.06530 A1 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A2 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A3 2.09301 0.00000 0.00000 -0.00001 -0.00001 2.09300 A4 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A5 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A6 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A7 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A8 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 A9 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A10 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A11 2.09299 0.00000 0.00000 0.00001 0.00001 2.09299 A12 2.02910 0.00000 0.00000 0.00000 0.00000 2.02909 A13 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A14 1.87551 0.00000 0.00000 -0.00002 -0.00002 1.87548 A15 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A16 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A17 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A18 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A19 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A20 1.92130 0.00000 0.00000 0.00000 0.00000 1.92131 A21 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A22 1.91889 0.00000 0.00000 0.00001 0.00001 1.91889 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90376 A24 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A25 2.02828 0.00000 0.00000 -0.00001 -0.00001 2.02827 A26 2.35213 0.00000 0.00000 0.00001 0.00001 2.35214 A27 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A28 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 A29 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A30 2.10319 0.00000 0.00000 0.00003 0.00003 2.10322 A31 2.20171 0.00000 0.00000 0.00001 0.00001 2.20172 A32 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A33 2.02826 0.00000 0.00000 0.00001 0.00001 2.02827 A34 2.35215 0.00000 0.00000 -0.00001 -0.00001 2.35214 A35 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A36 2.20172 0.00000 0.00000 0.00001 0.00001 2.20173 A37 2.10322 0.00000 0.00000 0.00001 0.00001 2.10323 D1 -0.01841 0.00000 0.00000 -0.00005 -0.00005 -0.01846 D2 2.95354 0.00000 0.00000 -0.00004 -0.00004 2.95350 D3 2.72338 0.00000 0.00000 -0.00001 -0.00001 2.72338 D4 -0.58785 0.00000 0.00000 -0.00001 -0.00001 -0.58785 D5 -2.96491 0.00000 0.00000 0.00016 0.00016 -2.96475 D6 1.21120 0.00000 0.00000 0.00019 0.00019 1.21139 D7 -0.80502 0.00000 0.00000 0.00020 0.00020 -0.80483 D8 0.56213 0.00000 0.00000 0.00012 0.00012 0.56225 D9 -1.54494 0.00000 0.00000 0.00015 0.00015 -1.54479 D10 2.72202 0.00000 0.00000 0.00016 0.00016 2.72218 D11 -2.97261 0.00000 0.00000 -0.00005 -0.00005 -2.97266 D12 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D13 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00001 D14 2.97275 0.00000 0.00000 -0.00007 -0.00007 2.97268 D15 -2.95351 0.00000 0.00000 0.00001 0.00001 -2.95349 D16 0.58782 0.00000 0.00000 0.00003 0.00003 0.58785 D17 0.01847 0.00000 0.00000 -0.00001 -0.00001 0.01847 D18 -2.72338 0.00000 0.00000 0.00001 0.00001 -2.72337 D19 -0.56239 0.00000 0.00000 0.00009 0.00009 -0.56230 D20 -2.72232 0.00000 0.00000 0.00008 0.00008 -2.72224 D21 1.54465 0.00000 0.00000 0.00009 0.00009 1.54474 D22 2.96459 0.00000 0.00000 0.00011 0.00011 2.96469 D23 0.80466 0.00000 0.00000 0.00010 0.00010 0.80476 D24 -1.21156 0.00000 0.00000 0.00011 0.00011 -1.21145 D25 0.00019 0.00000 0.00000 -0.00015 -0.00015 0.00003 D26 2.16143 0.00000 0.00000 -0.00015 -0.00015 2.16128 D27 -2.09085 0.00000 0.00000 -0.00016 -0.00016 -2.09100 D28 2.09127 0.00000 0.00000 -0.00019 -0.00019 2.09108 D29 -2.03067 0.00000 0.00000 -0.00018 -0.00018 -2.03086 D30 0.00024 0.00000 0.00000 -0.00019 -0.00019 0.00005 D31 -2.16102 0.00000 0.00000 -0.00019 -0.00019 -2.16120 D32 0.00023 0.00000 0.00000 -0.00018 -0.00018 0.00004 D33 2.03114 0.00000 0.00000 -0.00019 -0.00019 2.03094 D34 3.12456 0.00000 0.00000 -0.00006 -0.00006 3.12450 D35 -0.00908 0.00000 0.00000 -0.00004 -0.00004 -0.00911 D36 -3.12601 0.00000 0.00000 0.00010 0.00010 -3.12591 D37 -0.44449 0.00000 0.00000 0.00018 0.00018 -0.44431 D38 0.00552 0.00000 0.00000 0.00007 0.00007 0.00559 D39 2.68705 0.00000 0.00000 0.00015 0.00015 2.68720 D40 0.00913 0.00000 0.00000 -0.00001 -0.00001 0.00912 D41 -3.12444 0.00000 0.00000 -0.00004 -0.00004 -3.12448 D42 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00001 D43 2.64821 0.00000 0.00000 -0.00003 -0.00003 2.64818 D44 -2.64795 0.00000 0.00000 -0.00017 -0.00017 -2.64812 D45 0.00017 0.00000 0.00000 -0.00012 -0.00012 0.00005 D46 -0.00567 0.00000 0.00000 0.00006 0.00006 -0.00562 D47 -2.68727 0.00000 0.00000 0.00001 0.00001 -2.68726 D48 3.12579 0.00000 0.00000 0.00009 0.00009 3.12588 D49 0.44419 0.00000 0.00000 0.00004 0.00004 0.44424 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.820571D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,16) 2.831 -DE/DX = 0.0 ! ! R5 R(1,18) 2.1623 -DE/DX = 0.0 ! ! R6 R(1,21) 2.3993 -DE/DX = 0.0 ! ! R7 R(2,16) 2.9593 -DE/DX = 0.0 ! ! R8 R(2,18) 2.5607 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3972 -DE/DX = 0.0 ! ! R11 R(3,16) 2.8924 -DE/DX = 0.0 ! ! R12 R(3,18) 2.7065 -DE/DX = 0.0 ! ! R13 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R14 R(5,7) 1.393 -DE/DX = 0.0 ! ! R15 R(5,19) 2.8926 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4905 -DE/DX = 0.0 ! ! R18 R(7,19) 2.8312 -DE/DX = 0.0 ! ! R19 R(7,20) 2.1625 -DE/DX = 0.0 ! ! R20 R(7,23) 2.3994 -DE/DX = 0.0 ! ! R21 R(8,20) 2.5609 -DE/DX = 0.0 ! ! R22 R(9,10) 1.523 -DE/DX = 0.0 ! ! R23 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R24 R(9,12) 1.1224 -DE/DX = 0.0 ! ! R25 R(9,18) 2.7277 -DE/DX = 0.0 ! ! R26 R(10,13) 1.1224 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1261 -DE/DX = 0.0 ! ! R28 R(10,20) 2.7279 -DE/DX = 0.0 ! ! R29 R(12,18) 2.721 -DE/DX = 0.0 ! ! R30 R(13,20) 2.7214 -DE/DX = 0.0 ! ! R31 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R32 R(16,17) 1.409 -DE/DX = 0.0 ! ! R33 R(16,18) 1.4892 -DE/DX = 0.0 ! ! R34 R(17,19) 1.409 -DE/DX = 0.0 ! ! R35 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0929 -DE/DX = 0.0 ! ! R37 R(19,20) 1.4892 -DE/DX = 0.0 ! ! R38 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R39 R(20,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9717 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2583 -DE/DX = 0.0 ! ! A3 A(3,1,9) 119.9205 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7317 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.216 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.3279 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.3278 -DE/DX = 0.0 ! ! A8 A(3,5,7) 118.2161 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.732 -DE/DX = 0.0 ! ! A10 A(5,7,8) 119.9737 -DE/DX = 0.0 ! ! A11 A(5,7,10) 119.9193 -DE/DX = 0.0 ! ! A12 A(8,7,10) 116.2588 -DE/DX = 0.0 ! ! A13 A(1,9,10) 113.5597 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.4586 -DE/DX = 0.0 ! ! A15 A(1,9,12) 110.0813 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0782 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9436 -DE/DX = 0.0 ! ! A18 A(11,9,12) 106.439 -DE/DX = 0.0 ! ! A19 A(7,10,9) 113.5601 -DE/DX = 0.0 ! ! A20 A(7,10,13) 110.0826 -DE/DX = 0.0 ! ! A21 A(7,10,14) 107.4561 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.9441 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.0777 -DE/DX = 0.0 ! ! A24 A(13,10,14) 106.4397 -DE/DX = 0.0 ! ! A25 A(15,16,17) 116.2118 -DE/DX = 0.0 ! ! A26 A(15,16,18) 134.7668 -DE/DX = 0.0 ! ! A27 A(17,16,18) 109.0192 -DE/DX = 0.0 ! ! A28 A(16,17,19) 107.9617 -DE/DX = 0.0 ! ! A29 A(16,18,20) 106.9986 -DE/DX = 0.0 ! ! A30 A(16,18,21) 120.504 -DE/DX = 0.0 ! ! A31 A(20,18,21) 126.1488 -DE/DX = 0.0 ! ! A32 A(17,19,20) 109.019 -DE/DX = 0.0 ! ! A33 A(17,19,22) 116.2107 -DE/DX = 0.0 ! ! A34 A(20,19,22) 134.7681 -DE/DX = 0.0 ! ! A35 A(18,20,19) 106.9988 -DE/DX = 0.0 ! ! A36 A(18,20,23) 126.149 -DE/DX = 0.0 ! ! A37 A(19,20,23) 120.5057 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.0549 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2254 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 156.0384 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.6813 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -169.8771 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 69.3965 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -46.1243 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 32.2077 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) -88.5188 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) 155.9605 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -170.3179 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 0.0049 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 0.0031 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 170.3259 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -169.2235 -DE/DX = 0.0 ! ! D16 D(3,5,7,10) 33.6796 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 1.0585 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) -156.0384 -DE/DX = 0.0 ! ! D19 D(5,7,10,9) -32.2226 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) -155.9773 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) 88.5019 -DE/DX = 0.0 ! ! D22 D(8,7,10,9) 169.8583 -DE/DX = 0.0 ! ! D23 D(8,7,10,13) 46.1037 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) -69.4172 -DE/DX = 0.0 ! ! D25 D(1,9,10,7) 0.0106 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) 123.8406 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) -119.7966 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) 119.821 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -116.349 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 0.0138 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) -123.8171 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 0.0129 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) 116.3757 -DE/DX = 0.0 ! ! D34 D(15,16,17,19) 179.024 -DE/DX = 0.0 ! ! D35 D(18,16,17,19) -0.52 -DE/DX = 0.0 ! ! D36 D(15,16,18,20) -179.1073 -DE/DX = 0.0 ! ! D37 D(15,16,18,21) -25.4674 -DE/DX = 0.0 ! ! D38 D(17,16,18,20) 0.3165 -DE/DX = 0.0 ! ! D39 D(17,16,18,21) 153.9564 -DE/DX = 0.0 ! ! D40 D(16,17,19,20) 0.5231 -DE/DX = 0.0 ! ! D41 D(16,17,19,22) -179.0175 -DE/DX = 0.0 ! ! D42 D(16,18,20,19) 0.005 -DE/DX = 0.0 ! ! D43 D(16,18,20,23) 151.7313 -DE/DX = 0.0 ! ! D44 D(21,18,20,19) -151.7162 -DE/DX = 0.0 ! ! D45 D(21,18,20,23) 0.01 -DE/DX = 0.0 ! ! D46 D(17,19,20,18) -0.325 -DE/DX = 0.0 ! ! D47 D(17,19,20,23) -153.9691 -DE/DX = 0.0 ! ! D48 D(22,19,20,18) 179.0945 -DE/DX = 0.0 ! ! D49 D(22,19,20,23) 25.4503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438222 -0.407811 -2.680152 2 1 0 -0.454454 -0.793467 -3.712717 3 6 0 -1.607294 0.080944 -2.101348 4 1 0 -2.549471 0.103583 -2.669812 5 6 0 -1.604466 0.345971 -0.729485 6 1 0 -2.544403 0.579390 -0.206611 7 6 0 -0.432710 0.107176 -0.014956 8 1 0 -0.444498 0.133846 1.087010 9 6 0 0.888234 0.030988 -2.160886 10 6 0 0.891286 0.320053 -0.665619 11 1 0 1.176120 0.966765 -2.717270 12 1 0 1.670362 -0.736457 -2.404061 13 1 0 1.675102 -0.301879 -0.157037 14 1 0 1.180402 1.395627 -0.499253 15 8 0 -2.320807 -3.187018 -3.017579 16 6 0 -1.779479 -2.804289 -1.992790 17 8 0 -2.570629 -2.822051 -0.827045 18 6 0 -0.418462 -2.307846 -1.648106 19 6 0 -1.774784 -2.372155 0.245079 20 6 0 -0.415587 -2.040726 -0.265171 21 1 0 0.446405 -2.596361 -2.250785 22 8 0 -2.311650 -2.345525 1.340878 23 1 0 0.451938 -2.084561 0.398105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102354 0.000000 3 C 1.393063 2.165674 0.000000 4 H 2.172327 2.506281 1.100619 0.000000 5 C 2.394455 3.394189 1.397232 2.171786 0.000000 6 H 3.395433 4.306437 2.171785 2.508740 1.100619 7 C 2.714500 3.805925 2.394445 3.395430 1.393049 8 H 3.805909 4.888496 3.394189 4.306453 2.165681 9 C 1.490526 2.211497 2.496738 3.475930 2.891657 10 C 2.521055 3.512229 2.891607 3.987788 2.496703 11 H 2.120598 2.597711 2.985202 3.824574 3.473951 12 H 2.151826 2.496132 3.391578 4.310832 3.834104 13 H 3.292942 4.173671 3.834191 4.932084 3.391604 14 H 3.260161 4.217966 3.473665 4.504737 2.985009 15 O 3.373718 3.113772 3.468163 3.316818 4.269722 16 C 2.830997 2.959264 2.892404 3.083337 3.398633 17 O 3.716143 4.113447 3.313494 3.457683 3.313510 18 C 2.162323 2.560714 2.706486 3.376399 3.048477 19 C 3.768556 4.460905 3.398744 3.902051 2.892574 20 C 2.915314 3.666434 3.048474 3.864430 2.706537 21 H 2.399306 2.489823 3.377569 4.054695 3.895862 22 O 4.840779 5.603292 4.269987 4.705350 3.468524 23 H 3.616565 4.403104 3.895781 4.817524 3.377535 6 7 8 9 10 6 H 0.000000 7 C 2.172318 0.000000 8 H 2.506305 1.102352 0.000000 9 C 3.987848 2.521054 3.512205 0.000000 10 C 3.475903 1.490517 2.211493 1.522955 0.000000 11 H 4.505081 3.260326 4.218140 1.126108 2.169940 12 H 4.931985 3.292788 4.173445 1.122421 2.178384 13 H 4.310837 2.151833 2.496040 2.178388 1.122419 14 H 3.824402 2.120561 2.597812 2.169937 1.126111 15 O 4.705036 4.840699 5.603242 4.624655 5.305544 16 C 3.901901 3.768587 4.460940 3.896633 4.319246 17 O 3.457662 3.716256 4.113558 4.677894 4.678004 18 C 3.864410 2.915427 3.666524 2.727736 3.096219 19 C 3.083497 2.831230 2.959484 4.319193 3.896829 20 C 3.376433 2.162495 2.560858 3.096076 2.727921 21 H 4.817569 3.616751 4.403250 2.665757 3.349051 22 O 3.317232 3.374084 3.114158 5.305603 4.624946 23 H 4.054674 2.399361 2.489883 3.348782 2.665840 11 12 13 14 15 11 H 0.000000 12 H 1.800927 0.000000 13 H 2.900558 2.288668 0.000000 14 H 2.259102 2.900713 1.800936 0.000000 15 O 5.438069 4.723460 5.698598 6.292938 0.000000 16 C 4.845750 4.043078 4.643940 5.350781 1.220536 17 O 5.653866 4.982236 4.982610 5.653892 2.234737 18 C 3.795903 2.721013 3.260399 4.194275 2.503461 19 C 5.350862 4.643541 4.043445 4.845961 3.406916 20 C 4.194201 3.259931 2.721445 3.796117 3.538304 21 H 3.666873 2.231772 3.340378 4.420700 2.931606 22 O 6.293200 5.698253 4.723815 5.438449 4.438957 23 H 4.420474 3.339772 2.232100 3.667101 4.535462 16 17 18 19 20 16 C 0.000000 17 O 1.408969 0.000000 18 C 1.489172 2.360163 0.000000 19 C 2.279215 1.408980 2.329784 0.000000 20 C 2.329785 2.360164 1.408499 1.489166 0.000000 21 H 2.250413 3.343720 1.092913 3.348624 2.234821 22 O 3.406906 2.234734 3.538305 1.220537 2.503468 23 H 3.348673 3.343769 2.234822 2.250425 1.092912 21 22 23 21 H 0.000000 22 O 4.535397 0.000000 23 H 2.697886 2.931610 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 1.303515 1.357223 0.296778 2 1 0 1.153394 2.444220 0.191484 3 6 0 0.846360 0.698678 1.436054 4 1 0 0.349383 1.254500 2.245645 5 6 0 0.846337 -0.698554 1.436156 6 1 0 0.349296 -1.254240 2.245802 7 6 0 1.303562 -1.357277 0.297027 8 1 0 1.153403 -2.444275 0.191832 9 6 0 2.401662 0.761392 -0.516073 10 6 0 2.401767 -0.761562 -0.515816 11 1 0 3.376312 1.129609 -0.088764 12 1 0 2.352197 1.144063 -1.570087 13 1 0 2.352593 -1.144605 -1.569706 14 1 0 3.376371 -1.129492 -0.088145 15 8 0 -1.949392 2.219530 0.058035 16 6 0 -1.466964 1.139626 -0.243262 17 8 0 -2.155051 0.000061 0.218390 18 6 0 -0.277354 0.704204 -1.026120 19 6 0 -1.467095 -1.139589 -0.243281 20 6 0 -0.277396 -0.704295 -1.026065 21 1 0 0.142043 1.348853 -1.802646 22 8 0 -1.949738 -2.219427 0.057908 23 1 0 0.142095 -1.349033 -1.802464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578360 0.8580384 0.6509347 ********************************************************************** 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 0.02872 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 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150306 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150324 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847293 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.083396 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909894 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900620 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265218 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678940 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258719 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206872 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678933 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206927 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826737 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265214 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826736 Mulliken atomic charges: 1 1 C -0.083421 2 H 0.138724 3 C -0.150306 4 H 0.152709 5 C -0.150324 6 H 0.152707 7 C -0.083396 8 H 0.138724 9 C -0.140037 10 C -0.140046 11 H 0.099377 12 H 0.090099 13 H 0.090106 14 H 0.099380 15 O -0.265218 16 C 0.321060 17 O -0.258719 18 C -0.206872 19 C 0.321067 20 C -0.206927 21 H 0.173263 22 O -0.265214 23 H 0.173264 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055303 2 H 0.000000 3 C 0.002403 4 H 0.000000 5 C 0.002383 6 H 0.000000 7 C 0.055328 8 H 0.000000 9 C 0.049439 10 C 0.049441 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.265218 16 C 0.321060 17 O -0.258719 18 C -0.033609 19 C 0.321067 20 C -0.033663 21 H 0.000000 22 O -0.265214 23 H 0.000000 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||ENDO_TS_OPT1||0,1|C,-0.438221 7051,-0.4078113793,-2.6801518422|H,-0.4544544255,-0.7934673539,-3.7127 171298|C,-1.60729353,0.0809437736,-2.1013481791|H,-2.5494708621,0.1035 82805,-2.6698116887|C,-1.6044660916,0.3459705893,-0.729484698|H,-2.544 4028288,0.579390462,-0.2066114273|C,-0.4327098033,0.1071762601,-0.0149 56267|H,-0.4444982751,0.1338455064,1.0870101958|C,0.8882342036,0.03098 83168,-2.1608859226|C,0.8912856879,0.3200528514,-0.6656188276|H,1.1761 199972,0.9667647358,-2.7172702947|H,1.6703615038,-0.7364570884,-2.4040 614344|H,1.6751023578,-0.3018794082,-0.157036827|H,1.1804021341,1.3956 274962,-0.4992534022|O,-2.320806887,-3.1870181399,-3.0175786155|C,-1.7 79479377,-2.8042894389,-1.9927901295|O,-2.570628652,-2.8220507968,-0.8 270450158|C,-0.4184618028,-2.3078458817,-1.6481059994|C,-1.7747836248, -2.3721545049,0.2450787921|C,-0.4155870088,-2.0407261276,-0.26517126|H ,0.4464051942,-2.5963607944,-2.2507852044|O,-2.3116498173,-2.345524910 8,1.3408776371|H,0.4519376525,-2.0845613418,0.3981049803||Version=IA32 W-G03RevE.01|State=1-A|HF=-0.0515943|RMSD=0.000e+000|RMSF=2.005e-006|T hermal=0.|Dipole=2.0493801,1.274684,-0.2504766|PG=C01 [X(C10H10O3)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:32:21 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; ------------ ENDO_TS_OPT1 ------------ Redundant internal coordinates taken from checkpoint file: ENDO_TS_OPT1.chk Charge = 0 Multiplicity = 1 C,0,-0.4382217051,-0.4078113793,-2.6801518422 H,0,-0.4544544255,-0.7934673539,-3.7127171298 C,0,-1.60729353,0.0809437736,-2.1013481791 H,0,-2.5494708621,0.103582805,-2.6698116887 C,0,-1.6044660916,0.3459705893,-0.729484698 H,0,-2.5444028288,0.579390462,-0.2066114273 C,0,-0.4327098033,0.1071762601,-0.014956267 H,0,-0.4444982751,0.1338455064,1.0870101958 C,0,0.8882342036,0.0309883168,-2.1608859226 C,0,0.8912856879,0.3200528514,-0.6656188276 H,0,1.1761199972,0.9667647358,-2.7172702947 H,0,1.6703615038,-0.7364570884,-2.4040614344 H,0,1.6751023578,-0.3018794082,-0.157036827 H,0,1.1804021341,1.3956274962,-0.4992534022 O,0,-2.320806887,-3.1870181399,-3.0175786155 C,0,-1.779479377,-2.8042894389,-1.9927901295 O,0,-2.570628652,-2.8220507968,-0.8270450158 C,0,-0.4184618028,-2.3078458817,-1.6481059994 C,0,-1.7747836248,-2.3721545049,0.2450787921 C,0,-0.4155870088,-2.0407261276,-0.26517126 H,0,0.4464051942,-2.5963607944,-2.2507852044 O,0,-2.3116498173,-2.3455249108,1.3408776371 H,0,0.4519376525,-2.0845613418,0.3981049803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.831 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.1623 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.3993 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.9593 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.5607 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3972 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.8924 calculate D2E/DX2 analytically ! ! R12 R(3,18) 2.7065 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.1006 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.393 calculate D2E/DX2 analytically ! ! R15 R(5,19) 2.8926 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.4905 calculate D2E/DX2 analytically ! ! R18 R(7,19) 2.8312 calculate D2E/DX2 analytically ! ! R19 R(7,20) 2.1625 calculate D2E/DX2 analytically ! ! R20 R(7,23) 2.3994 calculate D2E/DX2 analytically ! ! R21 R(8,20) 2.5609 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.523 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(9,12) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(9,18) 2.7277 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(10,14) 1.1261 calculate D2E/DX2 analytically ! ! R28 R(10,20) 2.7279 calculate D2E/DX2 analytically ! ! R29 R(12,18) 2.721 calculate D2E/DX2 analytically ! ! R30 R(13,20) 2.7214 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.2205 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.409 calculate D2E/DX2 analytically ! ! R33 R(16,18) 1.4892 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.409 calculate D2E/DX2 analytically ! ! R35 R(18,20) 1.4085 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0929 calculate D2E/DX2 analytically ! ! R37 R(19,20) 1.4892 calculate D2E/DX2 analytically ! ! R38 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(20,23) 1.0929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9717 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 116.2583 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 119.9205 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.7317 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.216 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.3279 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 120.3278 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 118.2161 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 120.732 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 119.9737 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 119.9193 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 116.2588 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 113.5597 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 107.4586 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 110.0813 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.0782 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9436 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 106.439 calculate D2E/DX2 analytically ! ! A19 A(7,10,9) 113.5601 calculate D2E/DX2 analytically ! ! A20 A(7,10,13) 110.0826 calculate D2E/DX2 analytically ! ! A21 A(7,10,14) 107.4561 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 109.9441 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.0777 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 106.4397 calculate D2E/DX2 analytically ! ! A25 A(15,16,17) 116.2118 calculate D2E/DX2 analytically ! ! A26 A(15,16,18) 134.7668 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 109.0192 calculate D2E/DX2 analytically ! ! A28 A(16,17,19) 107.9617 calculate D2E/DX2 analytically ! ! A29 A(16,18,20) 106.9986 calculate D2E/DX2 analytically ! ! A30 A(16,18,21) 120.504 calculate D2E/DX2 analytically ! ! A31 A(20,18,21) 126.1488 calculate D2E/DX2 analytically ! ! A32 A(17,19,20) 109.019 calculate D2E/DX2 analytically ! ! A33 A(17,19,22) 116.2107 calculate D2E/DX2 analytically ! ! A34 A(20,19,22) 134.7681 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 106.9988 calculate D2E/DX2 analytically ! ! A36 A(18,20,23) 126.149 calculate D2E/DX2 analytically ! ! A37 A(19,20,23) 120.5057 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -1.0549 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 169.2254 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 156.0384 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -33.6813 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -169.8771 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 69.3965 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,12) -46.1243 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,10) 32.2077 calculate D2E/DX2 analytically ! ! D9 D(3,1,9,11) -88.5188 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,12) 155.9605 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -170.3179 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 0.0049 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) 0.0031 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 170.3259 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) -169.2235 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,10) 33.6796 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 1.0585 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,10) -156.0384 calculate D2E/DX2 analytically ! ! D19 D(5,7,10,9) -32.2226 calculate D2E/DX2 analytically ! ! D20 D(5,7,10,13) -155.9773 calculate D2E/DX2 analytically ! ! D21 D(5,7,10,14) 88.5019 calculate D2E/DX2 analytically ! ! D22 D(8,7,10,9) 169.8583 calculate D2E/DX2 analytically ! ! D23 D(8,7,10,13) 46.1037 calculate D2E/DX2 analytically ! ! D24 D(8,7,10,14) -69.4172 calculate D2E/DX2 analytically ! ! D25 D(1,9,10,7) 0.0106 calculate D2E/DX2 analytically ! ! D26 D(1,9,10,13) 123.8406 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,14) -119.7966 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,7) 119.821 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -116.349 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 0.0138 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) -123.8171 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) 0.0129 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) 116.3757 calculate D2E/DX2 analytically ! ! D34 D(15,16,17,19) 179.024 calculate D2E/DX2 analytically ! ! D35 D(18,16,17,19) -0.52 calculate D2E/DX2 analytically ! ! D36 D(15,16,18,20) -179.1073 calculate D2E/DX2 analytically ! ! D37 D(15,16,18,21) -25.4674 calculate D2E/DX2 analytically ! ! D38 D(17,16,18,20) 0.3165 calculate D2E/DX2 analytically ! ! D39 D(17,16,18,21) 153.9564 calculate D2E/DX2 analytically ! ! D40 D(16,17,19,20) 0.5231 calculate D2E/DX2 analytically ! ! D41 D(16,17,19,22) -179.0175 calculate D2E/DX2 analytically ! ! D42 D(16,18,20,19) 0.005 calculate D2E/DX2 analytically ! ! D43 D(16,18,20,23) 151.7313 calculate D2E/DX2 analytically ! ! D44 D(21,18,20,19) -151.7162 calculate D2E/DX2 analytically ! ! D45 D(21,18,20,23) 0.01 calculate D2E/DX2 analytically ! ! D46 D(17,19,20,18) -0.325 calculate D2E/DX2 analytically ! ! D47 D(17,19,20,23) -153.9691 calculate D2E/DX2 analytically ! ! D48 D(22,19,20,18) 179.0945 calculate D2E/DX2 analytically ! ! D49 D(22,19,20,23) 25.4503 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438222 -0.407811 -2.680152 2 1 0 -0.454454 -0.793467 -3.712717 3 6 0 -1.607294 0.080944 -2.101348 4 1 0 -2.549471 0.103583 -2.669812 5 6 0 -1.604466 0.345971 -0.729485 6 1 0 -2.544403 0.579390 -0.206611 7 6 0 -0.432710 0.107176 -0.014956 8 1 0 -0.444498 0.133846 1.087010 9 6 0 0.888234 0.030988 -2.160886 10 6 0 0.891286 0.320053 -0.665619 11 1 0 1.176120 0.966765 -2.717270 12 1 0 1.670362 -0.736457 -2.404061 13 1 0 1.675102 -0.301879 -0.157037 14 1 0 1.180402 1.395627 -0.499253 15 8 0 -2.320807 -3.187018 -3.017579 16 6 0 -1.779479 -2.804289 -1.992790 17 8 0 -2.570629 -2.822051 -0.827045 18 6 0 -0.418462 -2.307846 -1.648106 19 6 0 -1.774784 -2.372155 0.245079 20 6 0 -0.415587 -2.040726 -0.265171 21 1 0 0.446405 -2.596361 -2.250785 22 8 0 -2.311650 -2.345525 1.340878 23 1 0 0.451938 -2.084561 0.398105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102354 0.000000 3 C 1.393063 2.165674 0.000000 4 H 2.172327 2.506281 1.100619 0.000000 5 C 2.394455 3.394189 1.397232 2.171786 0.000000 6 H 3.395433 4.306437 2.171785 2.508740 1.100619 7 C 2.714500 3.805925 2.394445 3.395430 1.393049 8 H 3.805909 4.888496 3.394189 4.306453 2.165681 9 C 1.490526 2.211497 2.496738 3.475930 2.891657 10 C 2.521055 3.512229 2.891607 3.987788 2.496703 11 H 2.120598 2.597711 2.985202 3.824574 3.473951 12 H 2.151826 2.496132 3.391578 4.310832 3.834104 13 H 3.292942 4.173671 3.834191 4.932084 3.391604 14 H 3.260161 4.217966 3.473665 4.504737 2.985009 15 O 3.373718 3.113772 3.468163 3.316818 4.269722 16 C 2.830997 2.959264 2.892404 3.083337 3.398633 17 O 3.716143 4.113447 3.313494 3.457683 3.313510 18 C 2.162323 2.560714 2.706486 3.376399 3.048477 19 C 3.768556 4.460905 3.398744 3.902051 2.892574 20 C 2.915314 3.666434 3.048474 3.864430 2.706537 21 H 2.399306 2.489823 3.377569 4.054695 3.895862 22 O 4.840779 5.603292 4.269987 4.705350 3.468524 23 H 3.616565 4.403104 3.895781 4.817524 3.377535 6 7 8 9 10 6 H 0.000000 7 C 2.172318 0.000000 8 H 2.506305 1.102352 0.000000 9 C 3.987848 2.521054 3.512205 0.000000 10 C 3.475903 1.490517 2.211493 1.522955 0.000000 11 H 4.505081 3.260326 4.218140 1.126108 2.169940 12 H 4.931985 3.292788 4.173445 1.122421 2.178384 13 H 4.310837 2.151833 2.496040 2.178388 1.122419 14 H 3.824402 2.120561 2.597812 2.169937 1.126111 15 O 4.705036 4.840699 5.603242 4.624655 5.305544 16 C 3.901901 3.768587 4.460940 3.896633 4.319246 17 O 3.457662 3.716256 4.113558 4.677894 4.678004 18 C 3.864410 2.915427 3.666524 2.727736 3.096219 19 C 3.083497 2.831230 2.959484 4.319193 3.896829 20 C 3.376433 2.162495 2.560858 3.096076 2.727921 21 H 4.817569 3.616751 4.403250 2.665757 3.349051 22 O 3.317232 3.374084 3.114158 5.305603 4.624946 23 H 4.054674 2.399361 2.489883 3.348782 2.665840 11 12 13 14 15 11 H 0.000000 12 H 1.800927 0.000000 13 H 2.900558 2.288668 0.000000 14 H 2.259102 2.900713 1.800936 0.000000 15 O 5.438069 4.723460 5.698598 6.292938 0.000000 16 C 4.845750 4.043078 4.643940 5.350781 1.220536 17 O 5.653866 4.982236 4.982610 5.653892 2.234737 18 C 3.795903 2.721013 3.260399 4.194275 2.503461 19 C 5.350862 4.643541 4.043445 4.845961 3.406916 20 C 4.194201 3.259931 2.721445 3.796117 3.538304 21 H 3.666873 2.231772 3.340378 4.420700 2.931606 22 O 6.293200 5.698253 4.723815 5.438449 4.438957 23 H 4.420474 3.339772 2.232100 3.667101 4.535462 16 17 18 19 20 16 C 0.000000 17 O 1.408969 0.000000 18 C 1.489172 2.360163 0.000000 19 C 2.279215 1.408980 2.329784 0.000000 20 C 2.329785 2.360164 1.408499 1.489166 0.000000 21 H 2.250413 3.343720 1.092913 3.348624 2.234821 22 O 3.406906 2.234734 3.538305 1.220537 2.503468 23 H 3.348673 3.343769 2.234822 2.250425 1.092912 21 22 23 21 H 0.000000 22 O 4.535397 0.000000 23 H 2.697886 2.931610 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 1.303515 1.357223 0.296778 2 1 0 1.153394 2.444220 0.191484 3 6 0 0.846360 0.698678 1.436054 4 1 0 0.349383 1.254500 2.245645 5 6 0 0.846337 -0.698554 1.436156 6 1 0 0.349296 -1.254240 2.245802 7 6 0 1.303562 -1.357277 0.297027 8 1 0 1.153403 -2.444275 0.191832 9 6 0 2.401662 0.761392 -0.516073 10 6 0 2.401767 -0.761562 -0.515816 11 1 0 3.376312 1.129609 -0.088764 12 1 0 2.352197 1.144063 -1.570087 13 1 0 2.352593 -1.144605 -1.569706 14 1 0 3.376371 -1.129492 -0.088145 15 8 0 -1.949392 2.219530 0.058035 16 6 0 -1.466964 1.139626 -0.243262 17 8 0 -2.155051 0.000061 0.218390 18 6 0 -0.277354 0.704204 -1.026120 19 6 0 -1.467095 -1.139589 -0.243281 20 6 0 -0.277396 -0.704295 -1.026065 21 1 0 0.142043 1.348853 -1.802646 22 8 0 -1.949738 -2.219427 0.057908 23 1 0 0.142095 -1.349033 -1.802464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578360 0.8580384 0.6509347 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 422.5681843829 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: ENDO_TS_OPT1.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= 12.484441 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=-0.332D-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=-0.383D-07 RMSDP= 0.294D-05. It= 14 PL= 0.445D-05 DiagD=F ESCF= -1.403925 Diff= 0.781D-07 RMSDP= 0.221D-05. It= 15 PL= 0.344D-05 DiagD=F ESCF= -1.403925 Diff=-0.772D-07 RMSDP= 0.699D-05. It= 16 PL= 0.330D-06 DiagD=F ESCF= -1.403925 Diff=-0.437D-06 RMSDP= 0.639D-07. It= 17 PL= 0.171D-06 DiagD=F ESCF= -1.403925 Diff= 0.335D-06 RMSDP= 0.466D-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= 46 J= 44 Difference= 1.6592692739D-04 Max difference between analytic and numerical forces: I= 44 Difference= 1.1630710308D-04 Energy= -0.051594298021 NIter= 18. Dipole moment= 2.304782 -0.000094 -0.758604 ********************************************************************** 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 0.02872 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 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150306 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150324 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847293 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.083397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140037 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.140046 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900623 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909901 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909894 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900620 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265218 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678940 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258719 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206872 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678933 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.206927 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826736 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265213 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826735 Mulliken atomic charges: 1 1 C -0.083422 2 H 0.138724 3 C -0.150306 4 H 0.152709 5 C -0.150324 6 H 0.152707 7 C -0.083397 8 H 0.138724 9 C -0.140037 10 C -0.140046 11 H 0.099377 12 H 0.090099 13 H 0.090106 14 H 0.099380 15 O -0.265218 16 C 0.321060 17 O -0.258719 18 C -0.206872 19 C 0.321067 20 C -0.206927 21 H 0.173264 22 O -0.265213 23 H 0.173265 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055302 2 H 0.000000 3 C 0.002403 4 H 0.000000 5 C 0.002383 6 H 0.000000 7 C 0.055327 8 H 0.000000 9 C 0.049439 10 C 0.049441 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.265218 16 C 0.321060 17 O -0.258719 18 C -0.033608 19 C 0.321067 20 C -0.033662 21 H 0.000000 22 O -0.265213 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.066429 2 H 0.098184 3 C -0.188879 4 H 0.147485 5 C -0.189026 6 H 0.147454 7 C -0.066222 8 H 0.098164 9 C -0.041861 10 C -0.041931 11 H 0.050450 12 H 0.036132 13 H 0.036146 14 H 0.050517 15 O -0.710953 16 C 1.115066 17 O -0.809927 18 C -0.150772 19 C 1.115176 20 C -0.150957 21 H 0.116831 22 O -0.710991 23 H 0.116765 Sum of APT charges= 0.00042 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031755 2 H 0.000000 3 C -0.041394 4 H 0.000000 5 C -0.041572 6 H 0.000000 7 C 0.031942 8 H 0.000000 9 C 0.044722 10 C 0.044732 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.710953 16 C 1.115066 17 O -0.809927 18 C -0.033940 19 C 1.115176 20 C -0.034192 21 H 0.000000 22 O -0.710991 23 H 0.000000 Sum of APT charges= 0.00042 Full mass-weighted force constant matrix: Low frequencies --- -805.7115 -5.0634 -4.0423 -2.3530 0.0383 0.1051 Low frequencies --- 0.1938 62.2769 111.6254 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5163006 23.6552686 8.9874618 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 -- -805.7115 62.2768 111.6254 Red. masses -- 6.6911 4.3303 6.7988 Frc consts -- 2.5592 0.0099 0.0499 IR Inten -- 71.3543 1.5365 3.4300 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 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 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 6 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 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 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 10 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 11 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 12 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 13 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 14 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 15 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 16 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 17 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 18 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 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 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.21 0.01 -0.15 23 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 4 5 6 A A A Frequencies -- 113.4992 166.2098 188.1335 Red. masses -- 7.1885 15.5285 2.2235 Frc consts -- 0.0546 0.2528 0.0464 IR Inten -- 0.2317 0.9952 0.4180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 0.02 0.00 0.00 0.09 0.05 0.02 2 1 -0.24 0.05 -0.13 0.01 0.00 0.01 0.11 0.05 -0.03 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 0.07 0.08 0.04 0.05 0.00 0.01 -0.02 0.08 0.00 6 1 0.15 0.08 0.08 0.07 0.00 0.03 0.00 0.09 0.02 7 6 0.11 0.07 0.06 0.02 0.00 0.00 -0.09 0.05 -0.02 8 1 0.23 0.05 0.13 0.01 0.00 0.01 -0.11 0.05 0.03 9 6 -0.02 0.14 0.02 0.01 0.00 -0.02 0.13 -0.01 0.12 10 6 0.02 0.14 -0.02 0.01 0.00 -0.02 -0.13 -0.01 -0.12 11 1 -0.07 0.16 0.12 0.01 0.00 -0.04 0.11 -0.24 0.37 12 1 0.06 0.16 0.02 -0.01 0.00 -0.02 0.38 0.17 0.18 13 1 -0.06 0.16 -0.02 -0.01 0.00 -0.02 -0.38 0.17 -0.18 14 1 0.07 0.16 -0.11 0.01 0.00 -0.04 -0.11 -0.24 -0.37 15 8 0.32 -0.02 0.15 0.21 0.01 0.36 -0.01 -0.04 -0.01 16 6 0.11 -0.08 0.02 -0.07 0.00 -0.08 0.01 -0.03 0.00 17 8 0.00 -0.01 0.00 -0.44 0.00 -0.64 0.00 -0.03 0.00 18 6 0.02 -0.18 -0.05 0.00 0.00 0.02 0.01 -0.02 0.00 19 6 -0.11 -0.08 -0.02 -0.07 0.00 -0.08 -0.01 -0.03 0.00 20 6 -0.02 -0.18 0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 21 1 0.02 -0.26 -0.12 0.04 0.00 0.04 0.06 -0.02 0.04 22 8 -0.32 -0.02 -0.15 0.21 -0.01 0.36 0.01 -0.04 0.01 23 1 -0.02 -0.26 0.12 0.04 0.00 0.04 -0.06 -0.02 -0.04 7 8 9 A A A Frequencies -- 221.7522 241.4656 340.2729 Red. masses -- 4.0735 3.2257 3.0431 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.7006 0.6206 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 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 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 6 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 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 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 10 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 11 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 12 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 13 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 14 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 15 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 16 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 17 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 18 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 19 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 20 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.3157 447.5618 492.3219 Red. masses -- 10.8553 7.7066 2.1125 Frc consts -- 0.9844 0.9095 0.3017 IR Inten -- 18.5109 0.2211 0.3128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 2 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 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 0.04 0.00 -0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 6 1 0.07 0.00 -0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 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 0.05 0.00 0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 10 6 0.05 0.00 0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 11 1 -0.01 0.00 0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 12 1 0.17 0.01 0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 13 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 14 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 15 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 16 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 17 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 0.01 0.00 18 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 19 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 0.01 0.02 20 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 21 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 22 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 23 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 0.03 -0.05 0.07 13 14 15 A A A Frequencies -- 549.6600 583.2017 600.5547 Red. masses -- 6.4122 5.5396 5.4337 Frc consts -- 1.1414 1.1101 1.1547 IR Inten -- 11.9081 0.8340 0.8032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 1 0.03 0.02 -0.02 0.06 0.06 -0.06 -0.07 0.30 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 0.00 5 6 0.01 0.06 -0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 6 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 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 -0.06 -0.09 0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 10 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 11 1 -0.08 -0.10 0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 12 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 13 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 14 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 15 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 6 -0.23 -0.13 0.04 0.09 0.04 0.00 0.07 0.00 0.08 17 8 0.00 -0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 18 6 -0.19 0.13 0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 19 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 0.07 0.00 0.08 20 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 21 1 -0.32 0.33 0.11 0.12 -0.09 0.01 0.06 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 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.7676 698.3020 732.2157 Red. masses -- 7.2731 12.1305 5.8990 Frc consts -- 1.9685 3.4851 1.8634 IR Inten -- 6.6419 1.3809 5.9602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 2 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 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 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 6 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 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 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 10 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 11 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 12 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 13 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 14 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 16 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 17 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 18 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 19 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 20 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 21 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 22 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 23 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3111 800.2300 801.6766 Red. masses -- 6.3616 1.2566 1.1405 Frc consts -- 2.2414 0.4741 0.4319 IR Inten -- 2.3046 2.0380 61.5100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.01 2 1 0.13 0.05 0.12 0.09 0.05 0.05 0.39 0.08 0.26 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 0.14 -0.01 0.08 0.40 0.06 0.21 5 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 6 1 -0.04 -0.03 -0.01 0.14 0.01 0.08 0.40 -0.06 0.21 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 0.09 -0.05 0.05 0.39 -0.08 0.26 9 6 -0.02 -0.01 0.00 0.05 0.00 0.08 -0.01 -0.01 -0.03 10 6 0.02 -0.01 0.00 0.05 0.00 0.08 -0.01 0.01 -0.03 11 1 -0.04 -0.01 0.06 0.11 0.23 -0.33 -0.04 -0.09 0.14 12 1 0.03 0.00 0.01 -0.34 -0.25 -0.02 0.14 0.09 0.01 13 1 -0.03 0.00 -0.01 -0.34 0.25 -0.02 0.14 -0.09 0.01 14 1 0.04 -0.01 -0.06 0.11 -0.23 -0.33 -0.04 0.09 0.14 15 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 0.27 -0.24 -0.01 0.02 -0.03 -0.01 0.01 -0.02 19 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 6 -0.01 0.27 0.24 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.06 0.01 -0.05 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.06 -0.01 -0.05 22 23 24 A A A Frequencies -- 879.6890 895.5981 973.8764 Red. masses -- 1.5262 1.1395 1.5921 Frc consts -- 0.6958 0.5385 0.8896 IR Inten -- 1.6664 15.7072 0.1933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.02 0.02 0.02 0.01 -0.01 -0.07 -0.01 2 1 0.45 0.18 0.37 0.21 0.06 0.19 0.32 -0.01 0.14 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 0.01 -0.05 0.08 0.05 0.01 0.04 0.10 0.04 -0.03 6 1 -0.17 -0.01 -0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 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 -0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 10 6 0.07 -0.02 0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 11 1 -0.15 -0.02 0.20 -0.01 -0.11 0.09 0.12 0.03 -0.14 12 1 0.12 -0.02 -0.01 0.06 0.09 0.03 -0.09 0.07 0.02 13 1 -0.12 -0.02 0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 14 1 0.15 -0.02 -0.20 -0.01 0.11 0.09 -0.12 0.03 0.14 15 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 18 6 -0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 19 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 20 6 0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 21 1 0.02 -0.06 0.01 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.01 -0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 25 26 27 A A A Frequencies -- 980.6290 982.6885 995.0205 Red. masses -- 1.3116 1.4252 1.9050 Frc consts -- 0.7431 0.8109 1.1113 IR Inten -- 1.7890 6.1679 0.0609 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 1 -0.38 -0.05 -0.23 0.19 0.03 0.14 -0.27 0.06 -0.14 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 -0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 6 1 0.19 -0.01 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 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 0.03 -0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 10 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 11 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 12 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 13 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 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 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 21 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.8380 1060.3600 1071.5968 Red. masses -- 2.1769 1.6495 1.9825 Frc consts -- 1.4379 1.0927 1.3413 IR Inten -- 1.7647 2.2284 7.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 2 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 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 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 6 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 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 -0.21 0.01 -0.08 0.04 -0.03 0.04 9 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 10 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 11 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.01 0.15 12 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.10 0.05 -0.02 13 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.10 0.05 0.02 14 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.01 -0.15 15 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 16 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 17 8 -0.03 0.00 0.01 0.00 0.05 0.00 0.00 0.16 0.00 18 6 0.03 0.01 -0.05 -0.04 -0.02 -0.01 -0.06 -0.03 0.09 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 20 6 0.03 -0.01 -0.05 0.04 -0.02 0.01 0.06 -0.03 -0.09 21 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 1 0.04 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0125 1099.5440 1099.7032 Red. masses -- 1.5600 2.4198 1.7799 Frc consts -- 1.1001 1.7237 1.2682 IR Inten -- 5.2003 7.7957 13.9049 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 2 1 -0.03 -0.03 -0.16 -0.04 0.00 0.05 0.05 0.11 0.16 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 4 1 0.02 0.03 -0.01 0.01 0.00 0.00 -0.14 -0.34 0.19 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 6 1 0.02 -0.03 -0.01 0.00 0.03 0.01 0.14 -0.34 -0.19 7 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.10 0.08 0.03 8 1 -0.03 0.03 -0.16 -0.03 -0.01 0.06 -0.05 0.11 -0.16 9 6 -0.03 -0.03 0.02 0.01 0.02 -0.01 0.10 -0.01 -0.02 10 6 -0.03 0.03 0.02 0.02 -0.02 -0.01 -0.10 -0.01 0.02 11 1 0.05 -0.19 -0.01 -0.02 0.04 0.04 0.23 -0.18 -0.22 12 1 -0.06 0.05 0.05 -0.01 0.04 0.01 0.08 -0.25 -0.10 13 1 -0.06 -0.05 0.05 0.00 -0.02 0.00 -0.08 -0.25 0.10 14 1 0.05 0.19 -0.01 0.00 -0.03 0.02 -0.23 -0.18 0.23 15 8 -0.02 0.05 0.02 0.04 -0.07 -0.02 0.00 -0.02 0.00 16 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.02 0.00 17 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 0.06 0.00 18 6 0.10 0.02 -0.06 -0.13 0.01 0.10 -0.04 -0.02 0.00 19 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 20 6 0.10 -0.02 -0.06 -0.13 -0.01 0.10 0.03 -0.02 0.01 21 1 -0.28 0.55 0.16 -0.43 0.41 0.28 0.00 0.14 0.15 22 8 -0.02 -0.05 0.02 0.04 0.07 -0.02 0.00 -0.01 0.00 23 1 -0.28 -0.55 0.16 -0.43 -0.42 0.29 -0.02 0.11 -0.13 34 35 36 A A A Frequencies -- 1165.4125 1170.6466 1181.9702 Red. masses -- 1.2119 1.1505 1.2197 Frc consts -- 0.9698 0.9290 1.0040 IR Inten -- 1.6765 1.5526 0.7329 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 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 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 6 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.39 0.25 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 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 10 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 11 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 12 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 13 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 21 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.4456 1204.1308 1209.2255 Red. masses -- 1.4187 1.1374 3.1608 Frc consts -- 1.2066 0.9717 2.7231 IR Inten -- 1.1269 29.7607 237.7181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 2 1 0.14 0.09 -0.16 -0.33 -0.01 0.46 0.18 0.00 -0.30 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 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 6 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.07 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 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 10 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 11 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 12 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.01 0.13 0.04 13 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 14 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 16 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 17 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 0.00 18 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.01 0.05 -0.02 19 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 20 6 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 21 1 0.07 0.01 0.04 0.03 -0.07 -0.06 0.33 -0.34 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 1 0.07 -0.01 0.04 -0.03 -0.07 0.06 -0.33 -0.34 0.16 40 41 42 A A A Frequencies -- 1240.3716 1306.5655 1335.6056 Red. masses -- 1.1160 2.8544 1.3217 Frc consts -- 1.0116 2.8710 1.3891 IR Inten -- 2.7038 11.1358 0.0599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 2 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 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 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 6 1 0.02 -0.04 -0.04 -0.01 0.08 0.05 -0.07 0.39 0.22 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 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 10 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 11 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 12 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 13 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 14 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 15 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 18 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 19 6 0.00 0.00 0.00 -0.09 0.04 0.05 0.01 0.00 0.00 20 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 21 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4333 1391.5824 1403.9005 Red. masses -- 1.1132 8.0340 1.4213 Frc consts -- 1.2698 9.1664 1.6505 IR Inten -- 2.6609 207.3799 10.7242 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 2 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.09 -0.04 -0.09 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 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 6 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 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 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 10 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.05 11 1 -0.07 -0.25 0.41 -0.02 -0.09 0.15 0.11 0.17 -0.42 12 1 -0.43 -0.24 -0.08 -0.17 -0.06 -0.02 0.48 0.12 0.03 13 1 0.44 -0.24 0.08 -0.14 0.05 -0.01 0.48 -0.12 0.03 14 1 0.07 -0.25 -0.41 -0.02 0.08 0.13 0.11 -0.17 -0.42 15 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 17 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 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 -0.12 -0.02 0.08 0.00 0.00 0.01 21 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 46 47 48 A A A Frequencies -- 1408.3038 1441.3678 1480.2599 Red. masses -- 2.1311 2.3176 5.6599 Frc consts -- 2.4903 2.8369 7.3069 IR Inten -- 1.4524 3.1151 98.2072 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 2 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 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 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 6 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 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 -0.03 0.22 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 10 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 11 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 -0.13 0.16 0.09 12 1 -0.20 -0.38 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.04 13 1 -0.20 0.38 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 14 1 0.05 0.34 0.24 -0.17 -0.30 0.19 -0.13 -0.16 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 21 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 49 50 51 A A A Frequencies -- 1545.0299 1672.6440 1695.3811 Red. masses -- 4.5410 9.5410 8.4368 Frc consts -- 6.3868 15.7271 14.2877 IR Inten -- 2.7872 13.5356 18.2264 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 -0.21 -0.13 0.34 2 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 0.11 -0.15 -0.08 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 -0.05 -0.24 0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 6 1 -0.13 0.15 0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 7 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 0.21 -0.14 -0.34 8 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 9 6 -0.06 0.03 0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 10 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 11 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 12 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 0.14 -0.05 -0.04 13 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 14 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.01 -0.06 0.00 0.01 0.33 0.03 0.02 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 0.00 21 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 52 53 54 A A A Frequencies -- 2099.3616 2175.7791 2985.4428 Red. masses -- 13.1578 12.8774 1.0862 Frc consts -- 34.1670 35.9177 5.7038 IR Inten -- 616.6788 199.8047 0.5100 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 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.01 0.00 0.00 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 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 -0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 0.20 15 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 16 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 17 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.04 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 19 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 20 6 -0.04 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 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 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.9654 3078.3573 3079.2524 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8243 5.8568 5.8770 IR Inten -- 11.2764 6.3281 2.0306 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 0.01 0.00 0.00 0.01 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 0.00 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 0.00 0.00 0.00 0.00 0.01 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 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 10 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 11 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.17 12 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 13 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.54 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.6157 3165.5750 3179.2862 Red. masses -- 1.0786 1.0774 1.0779 Frc consts -- 6.3641 6.3612 6.4192 IR Inten -- 49.0751 10.7239 46.6104 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 2 1 -0.10 0.68 -0.07 0.09 -0.66 0.07 0.02 -0.16 0.02 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 -0.08 0.10 0.14 0.31 -0.35 -0.51 5 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 6 1 -0.07 -0.08 0.12 -0.09 -0.10 0.14 -0.31 -0.35 0.51 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 0.10 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 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 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.6605 3219.9531 3226.7670 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5149 6.6009 6.6710 IR Inten -- 73.6647 52.8661 86.2616 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 19 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 0.02 -0.04 -0.04 -0.02 0.04 0.04 21 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 0.27 0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.02 0.02 -0.27 0.42 0.50 0.27 -0.42 -0.50 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1434.798552103.333962772.53810 X 0.99984 -0.00001 -0.01763 Y 0.00001 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): 1.25784 0.85804 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485703.0 (Joules/Mol) 116.08581 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.60 160.60 163.30 239.14 270.68 (Kelvin) 319.05 347.41 489.58 564.45 643.94 708.34 790.84 839.10 864.06 975.16 1004.70 1053.49 1112.62 1151.35 1153.43 1265.67 1288.56 1401.19 1410.90 1413.87 1431.61 1523.43 1525.62 1541.79 1574.04 1582.00 1582.23 1676.77 1684.30 1700.59 1728.61 1732.47 1739.80 1784.62 1879.85 1921.64 2001.96 2002.17 2019.90 2026.23 2073.80 2129.76 2222.95 2406.56 2439.27 3020.51 3130.46 4295.38 4327.79 4429.06 4430.35 4553.17 4554.55 4574.28 4589.20 4632.79 4642.59 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= 0.097252 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.480 39.448 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 27.572 Vibration 1 0.597 1.972 4.384 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 0.343099D-68 -68.464580 -157.645521 Total V=0 0.423457D+17 16.626809 38.284643 Vib (Bot) 0.354789D-82 -82.450030 -189.848211 Vib (Bot) 1 0.331499D+01 0.520482 1.198455 Vib (Bot) 2 0.183418D+01 0.263441 0.606595 Vib (Bot) 3 0.180316D+01 0.256034 0.589540 Vib (Bot) 4 0.121396D+01 0.084206 0.193891 Vib (Bot) 5 0.106454D+01 0.027162 0.062543 Vib (Bot) 6 0.891346D+00 -0.049954 -0.115022 Vib (Bot) 7 0.811501D+00 -0.090711 -0.208870 Vib (Bot) 8 0.545600D+00 -0.263125 -0.605868 Vib (Bot) 9 0.456859D+00 -0.340217 -0.783380 Vib (Bot) 10 0.383916D+00 -0.415764 -0.957331 Vib (Bot) 11 0.336101D+00 -0.473531 -1.090345 Vib (Bot) 12 0.285602D+00 -0.544240 -1.253158 Vib (Bot) 13 0.260447D+00 -0.584280 -1.345355 Vib (Bot) 14 0.248495D+00 -0.604683 -1.392334 Vib (V=0) 0.437884D+03 2.641359 6.081953 Vib (V=0) 1 0.385249D+01 0.585741 1.348719 Vib (V=0) 2 0.240110D+01 0.380411 0.875929 Vib (V=0) 3 0.237120D+01 0.374968 0.863396 Vib (V=0) 4 0.181290D+01 0.258374 0.594928 Vib (V=0) 5 0.167611D+01 0.224304 0.516478 Vib (V=0) 6 0.152201D+01 0.182417 0.420030 Vib (V=0) 7 0.145317D+01 0.162317 0.373748 Vib (V=0) 8 0.124005D+01 0.093441 0.215155 Vib (V=0) 9 0.117729D+01 0.070883 0.163214 Vib (V=0) 10 0.113039D+01 0.053228 0.122563 Vib (V=0) 11 0.110246D+01 0.042365 0.097548 Vib (V=0) 12 0.107582D+01 0.031739 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105835D+01 0.024627 0.056707 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103546D+07 6.015135 13.850360 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000007 0.000002119 0.000001454 2 1 0.000001205 -0.000000104 0.000000221 3 6 0.000000773 -0.000000614 -0.000002142 4 1 0.000000283 -0.000000342 -0.000000324 5 6 -0.000005508 0.000002743 -0.000000339 6 1 0.000000124 0.000000375 -0.000000097 7 6 0.000000714 -0.000009045 0.000002098 8 1 0.000000093 -0.000000529 -0.000000430 9 6 -0.000001015 -0.000000914 -0.000000724 10 6 0.000000300 -0.000000955 0.000000071 11 1 -0.000001402 0.000000379 0.000000311 12 1 0.000001511 0.000001579 -0.000001047 13 1 0.000000271 -0.000000195 0.000000236 14 1 0.000000941 -0.000000492 0.000000230 15 8 -0.000000744 -0.000001531 0.000000507 16 6 -0.000001688 -0.000001199 0.000000511 17 8 0.000000727 0.000001918 0.000001951 18 6 -0.000001162 -0.000000450 -0.000001122 19 6 -0.000001306 0.000001287 -0.000001679 20 6 0.000004207 0.000002356 0.000003957 21 1 0.000001326 0.000001069 -0.000000499 22 8 0.000001243 0.000002032 -0.000002662 23 1 -0.000000902 0.000000512 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009045 RMS 0.000001837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005273 RMS 0.000001047 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 --- -0.04235 0.00136 0.00469 0.00632 0.00769 Eigenvalues --- 0.00877 0.01027 0.01092 0.01269 0.01383 Eigenvalues --- 0.01649 0.01734 0.02097 0.02374 0.02416 Eigenvalues --- 0.02656 0.03354 0.03466 0.03601 0.04159 Eigenvalues --- 0.04186 0.04506 0.06713 0.07901 0.08353 Eigenvalues --- 0.08396 0.08726 0.08743 0.09183 0.10023 Eigenvalues --- 0.10596 0.11055 0.11231 0.12361 0.14009 Eigenvalues --- 0.16577 0.17292 0.17742 0.22671 0.28488 Eigenvalues --- 0.30351 0.30813 0.31423 0.31526 0.31921 Eigenvalues --- 0.32678 0.34292 0.34667 0.35541 0.35884 Eigenvalues --- 0.36252 0.36442 0.38711 0.39358 0.39723 Eigenvalues --- 0.39892 0.44320 0.49353 0.55860 0.61729 Eigenvalues --- 0.67573 1.17410 1.185341000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01295 -0.10761 -0.01541 0.13786 0.36134 R6 R7 R8 R9 R10 1 0.10396 0.02796 0.20276 0.00134 0.10380 R11 R12 R13 R14 R15 1 -0.01206 0.15949 0.00039 -0.10480 0.01704 R16 R17 R18 R19 R20 1 -0.01354 -0.01464 0.14641 0.38113 0.12722 R21 R22 R23 R24 R25 1 0.22274 0.00505 0.00154 0.00016 0.13776 R26 R27 R28 R29 R30 1 0.00015 0.00181 0.14400 -0.00053 -0.00334 R31 R32 R33 R34 R35 1 -0.00300 0.00534 -0.00005 0.00611 -0.11900 R36 R37 R38 R39 A1 1 -0.00991 -0.00024 -0.00292 -0.01218 0.02229 A2 A3 A4 A5 A6 1 0.00678 0.03984 0.01990 0.01707 -0.03841 A7 A8 A9 A10 A11 1 -0.03447 0.00800 0.02327 0.02543 0.03945 A12 A13 A14 A15 A16 1 0.00200 0.01174 -0.01302 0.00771 -0.00709 A17 A18 A19 A20 A21 1 0.00077 -0.00146 0.01478 0.00848 -0.01546 A22 A23 A24 A25 A26 1 0.00041 -0.00802 -0.00180 0.00744 0.00836 A27 A28 A29 A30 A31 1 -0.01572 -0.01091 0.02204 0.02205 0.05406 A32 A33 A34 A35 A36 1 -0.01415 0.00620 0.00802 0.01931 0.06047 A37 D1 D2 D3 D4 1 0.02535 -0.05288 -0.06625 0.14459 0.13122 D5 D6 D7 D8 D9 1 0.07429 0.08489 0.08982 -0.11919 -0.10858 D10 D11 D12 D13 D14 1 -0.10365 0.00873 -0.01011 0.00126 -0.01758 D15 D16 D17 D18 D19 1 0.07312 -0.11755 0.04838 -0.14228 0.11720 D20 D21 D22 D23 D24 1 0.09934 0.10562 -0.07143 -0.08929 -0.08301 D25 D26 D27 D28 D29 1 -0.00266 0.01956 0.01301 -0.01653 0.00569 D30 D31 D32 D33 D34 1 -0.00086 -0.02193 0.00029 -0.00627 0.06127 D35 D36 D37 D38 D39 1 0.05279 -0.03982 0.16372 -0.02915 0.17440 D40 D41 D42 D43 D44 1 -0.05588 -0.06344 -0.00495 0.21668 -0.21167 D45 D46 D47 D48 D49 1 0.00996 0.03752 -0.18112 0.04703 -0.17162 Angle between quadratic step and forces= 64.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012254 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 R2 2.63251 0.00000 0.00000 -0.00001 -0.00001 2.63249 R3 2.81669 0.00000 0.00000 -0.00001 -0.00001 2.81668 R4 5.34981 0.00000 0.00000 0.00011 0.00011 5.34992 R5 4.08620 0.00000 0.00000 0.00017 0.00017 4.08637 R6 4.53403 0.00000 0.00000 0.00006 0.00006 4.53409 R7 5.59220 0.00000 0.00000 0.00009 0.00009 5.59229 R8 4.83905 0.00000 0.00000 0.00012 0.00012 4.83917 R9 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R10 2.64039 0.00000 0.00000 0.00001 0.00001 2.64039 R11 5.46585 0.00000 0.00000 0.00004 0.00004 5.46589 R12 5.11452 0.00000 0.00000 0.00008 0.00008 5.11460 R13 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R14 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R15 5.46617 0.00000 0.00000 -0.00028 -0.00028 5.46589 R16 2.08314 0.00000 0.00000 0.00000 0.00000 2.08315 R17 2.81667 0.00000 0.00000 0.00001 0.00001 2.81668 R18 5.35025 0.00000 0.00000 -0.00033 -0.00033 5.34992 R19 4.08652 0.00000 0.00000 -0.00015 -0.00015 4.08637 R20 4.53414 0.00000 0.00000 -0.00005 -0.00005 4.53409 R21 4.83932 0.00000 0.00000 -0.00015 -0.00015 4.83917 R22 2.87797 0.00000 0.00000 0.00000 0.00000 2.87797 R23 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R24 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R25 5.15467 0.00000 0.00000 0.00019 0.00019 5.15486 R26 2.12106 0.00000 0.00000 0.00000 0.00000 2.12107 R27 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R28 5.15502 0.00000 0.00000 -0.00016 -0.00016 5.15486 R29 5.14197 0.00000 0.00000 0.00046 0.00046 5.14243 R30 5.14279 0.00000 0.00000 -0.00036 -0.00036 5.14243 R31 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R32 2.66257 0.00000 0.00000 0.00001 0.00001 2.66257 R33 2.81413 0.00000 0.00000 0.00000 0.00000 2.81412 R34 2.66259 0.00000 0.00000 -0.00001 -0.00001 2.66257 R35 2.66168 0.00000 0.00000 0.00000 0.00000 2.66167 R36 2.06531 0.00000 0.00000 0.00000 0.00000 2.06530 R37 2.81412 0.00000 0.00000 0.00001 0.00001 2.81412 R38 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R39 2.06530 0.00000 0.00000 0.00000 0.00000 2.06530 A1 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A2 2.02909 0.00000 0.00000 0.00000 0.00000 2.02909 A3 2.09301 0.00000 0.00000 -0.00001 -0.00001 2.09300 A4 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A5 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A6 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A7 2.10012 0.00000 0.00000 0.00000 0.00000 2.10012 A8 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06326 A9 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A10 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09392 A11 2.09299 0.00000 0.00000 0.00001 0.00001 2.09300 A12 2.02910 0.00000 0.00000 -0.00001 -0.00001 2.02909 A13 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A14 1.87551 0.00000 0.00000 -0.00003 -0.00003 1.87548 A15 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A16 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A17 1.91888 0.00000 0.00000 0.00001 0.00001 1.91889 A18 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A19 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A20 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.87546 0.00000 0.00000 0.00001 0.00001 1.87548 A22 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90376 A24 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A25 2.02828 0.00000 0.00000 -0.00001 -0.00001 2.02827 A26 2.35213 0.00000 0.00000 0.00001 0.00001 2.35214 A27 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A28 1.88429 0.00000 0.00000 0.00000 0.00000 1.88429 A29 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A30 2.10319 0.00000 0.00000 0.00003 0.00003 2.10323 A31 2.20171 0.00000 0.00000 0.00001 0.00001 2.20172 A32 1.90274 0.00000 0.00000 0.00000 0.00000 1.90274 A33 2.02826 0.00000 0.00000 0.00001 0.00001 2.02827 A34 2.35215 0.00000 0.00000 -0.00001 -0.00001 2.35214 A35 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A36 2.20172 0.00000 0.00000 0.00001 0.00001 2.20172 A37 2.10322 0.00000 0.00000 0.00000 0.00000 2.10323 D1 -0.01841 0.00000 0.00000 -0.00004 -0.00004 -0.01845 D2 2.95354 0.00000 0.00000 -0.00003 -0.00003 2.95351 D3 2.72338 0.00000 0.00000 -0.00001 -0.00001 2.72338 D4 -0.58785 0.00000 0.00000 0.00000 0.00000 -0.58785 D5 -2.96491 0.00000 0.00000 0.00018 0.00018 -2.96474 D6 1.21120 0.00000 0.00000 0.00021 0.00021 1.21141 D7 -0.80502 0.00000 0.00000 0.00021 0.00021 -0.80481 D8 0.56213 0.00000 0.00000 0.00014 0.00014 0.56227 D9 -1.54494 0.00000 0.00000 0.00017 0.00017 -1.54477 D10 2.72202 0.00000 0.00000 0.00018 0.00018 2.72220 D11 -2.97261 0.00000 0.00000 -0.00006 -0.00006 -2.97267 D12 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D13 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D14 2.97275 0.00000 0.00000 -0.00008 -0.00008 2.97267 D15 -2.95351 0.00000 0.00000 0.00000 0.00000 -2.95351 D16 0.58782 0.00000 0.00000 0.00003 0.00003 0.58785 D17 0.01847 0.00000 0.00000 -0.00003 -0.00003 0.01845 D18 -2.72338 0.00000 0.00000 0.00001 0.00001 -2.72338 D19 -0.56239 0.00000 0.00000 0.00012 0.00012 -0.56227 D20 -2.72232 0.00000 0.00000 0.00012 0.00012 -2.72220 D21 1.54465 0.00000 0.00000 0.00012 0.00012 1.54477 D22 2.96459 0.00000 0.00000 0.00015 0.00015 2.96474 D23 0.80466 0.00000 0.00000 0.00015 0.00015 0.80481 D24 -1.21156 0.00000 0.00000 0.00015 0.00015 -1.21141 D25 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D26 2.16143 0.00000 0.00000 -0.00019 -0.00019 2.16124 D27 -2.09085 0.00000 0.00000 -0.00020 -0.00020 -2.09104 D28 2.09127 0.00000 0.00000 -0.00023 -0.00023 2.09104 D29 -2.03067 0.00000 0.00000 -0.00023 -0.00023 -2.03090 D30 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D31 -2.16102 0.00000 0.00000 -0.00022 -0.00022 -2.16124 D32 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D33 2.03114 0.00000 0.00000 -0.00024 -0.00024 2.03090 D34 3.12456 0.00000 0.00000 -0.00006 -0.00006 3.12449 D35 -0.00908 0.00000 0.00000 -0.00005 -0.00005 -0.00912 D36 -3.12601 0.00000 0.00000 0.00011 0.00011 -3.12590 D37 -0.44449 0.00000 0.00000 0.00020 0.00020 -0.44429 D38 0.00552 0.00000 0.00000 0.00009 0.00009 0.00561 D39 2.68705 0.00000 0.00000 0.00018 0.00018 2.68723 D40 0.00913 0.00000 0.00000 -0.00001 -0.00001 0.00912 D41 -3.12444 0.00000 0.00000 -0.00005 -0.00005 -3.12449 D42 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D43 2.64821 0.00000 0.00000 -0.00007 -0.00007 2.64814 D44 -2.64795 0.00000 0.00000 -0.00020 -0.00020 -2.64814 D45 0.00017 0.00000 0.00000 -0.00018 -0.00018 0.00000 D46 -0.00567 0.00000 0.00000 0.00006 0.00006 -0.00561 D47 -2.68727 0.00000 0.00000 0.00004 0.00004 -2.68723 D48 3.12579 0.00000 0.00000 0.00011 0.00011 3.12590 D49 0.44419 0.00000 0.00000 0.00009 0.00009 0.44429 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.328585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,16) 2.831 -DE/DX = 0.0 ! ! R5 R(1,18) 2.1623 -DE/DX = 0.0 ! ! R6 R(1,21) 2.3993 -DE/DX = 0.0 ! ! R7 R(2,16) 2.9593 -DE/DX = 0.0 ! ! R8 R(2,18) 2.5607 -DE/DX = 0.0 ! ! R9 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3972 -DE/DX = 0.0 ! ! R11 R(3,16) 2.8924 -DE/DX = 0.0 ! ! R12 R(3,18) 2.7065 -DE/DX = 0.0 ! ! R13 R(5,6) 1.1006 -DE/DX = 0.0 ! ! R14 R(5,7) 1.393 -DE/DX = 0.0 ! ! R15 R(5,19) 2.8926 -DE/DX = 0.0 ! ! R16 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,10) 1.4905 -DE/DX = 0.0 ! ! R18 R(7,19) 2.8312 -DE/DX = 0.0 ! ! R19 R(7,20) 2.1625 -DE/DX = 0.0 ! ! R20 R(7,23) 2.3994 -DE/DX = 0.0 ! ! R21 R(8,20) 2.5609 -DE/DX = 0.0 ! ! R22 R(9,10) 1.523 -DE/DX = 0.0 ! ! R23 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R24 R(9,12) 1.1224 -DE/DX = 0.0 ! ! R25 R(9,18) 2.7277 -DE/DX = 0.0 ! ! R26 R(10,13) 1.1224 -DE/DX = 0.0 ! ! R27 R(10,14) 1.1261 -DE/DX = 0.0 ! ! R28 R(10,20) 2.7279 -DE/DX = 0.0 ! ! R29 R(12,18) 2.721 -DE/DX = 0.0 ! ! R30 R(13,20) 2.7214 -DE/DX = 0.0 ! ! R31 R(15,16) 1.2205 -DE/DX = 0.0 ! ! R32 R(16,17) 1.409 -DE/DX = 0.0 ! ! R33 R(16,18) 1.4892 -DE/DX = 0.0 ! ! R34 R(17,19) 1.409 -DE/DX = 0.0 ! ! R35 R(18,20) 1.4085 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0929 -DE/DX = 0.0 ! ! R37 R(19,20) 1.4892 -DE/DX = 0.0 ! ! R38 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R39 R(20,23) 1.0929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9717 -DE/DX = 0.0 ! ! A2 A(2,1,9) 116.2583 -DE/DX = 0.0 ! ! A3 A(3,1,9) 119.9205 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.7317 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.216 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.3279 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.3278 -DE/DX = 0.0 ! ! A8 A(3,5,7) 118.2161 -DE/DX = 0.0 ! ! A9 A(6,5,7) 120.732 -DE/DX = 0.0 ! ! A10 A(5,7,8) 119.9737 -DE/DX = 0.0 ! ! A11 A(5,7,10) 119.9193 -DE/DX = 0.0 ! ! A12 A(8,7,10) 116.2588 -DE/DX = 0.0 ! ! A13 A(1,9,10) 113.5597 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.4586 -DE/DX = 0.0 ! ! A15 A(1,9,12) 110.0813 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0782 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9436 -DE/DX = 0.0 ! ! A18 A(11,9,12) 106.439 -DE/DX = 0.0 ! ! A19 A(7,10,9) 113.5601 -DE/DX = 0.0 ! ! A20 A(7,10,13) 110.0826 -DE/DX = 0.0 ! ! A21 A(7,10,14) 107.4561 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.9441 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.0777 -DE/DX = 0.0 ! ! A24 A(13,10,14) 106.4397 -DE/DX = 0.0 ! ! A25 A(15,16,17) 116.2118 -DE/DX = 0.0 ! ! A26 A(15,16,18) 134.7668 -DE/DX = 0.0 ! ! A27 A(17,16,18) 109.0192 -DE/DX = 0.0 ! ! A28 A(16,17,19) 107.9617 -DE/DX = 0.0 ! ! A29 A(16,18,20) 106.9986 -DE/DX = 0.0 ! ! A30 A(16,18,21) 120.504 -DE/DX = 0.0 ! ! A31 A(20,18,21) 126.1488 -DE/DX = 0.0 ! ! A32 A(17,19,20) 109.019 -DE/DX = 0.0 ! ! A33 A(17,19,22) 116.2107 -DE/DX = 0.0 ! ! A34 A(20,19,22) 134.7681 -DE/DX = 0.0 ! ! A35 A(18,20,19) 106.9988 -DE/DX = 0.0 ! ! A36 A(18,20,23) 126.149 -DE/DX = 0.0 ! ! A37 A(19,20,23) 120.5057 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -1.0549 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 169.2254 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 156.0384 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -33.6813 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -169.8771 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 69.3965 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -46.1243 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 32.2077 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) -88.5188 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) 155.9605 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -170.3179 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 0.0049 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 0.0031 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 170.3259 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -169.2235 -DE/DX = 0.0 ! ! D16 D(3,5,7,10) 33.6796 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 1.0585 -DE/DX = 0.0 ! ! D18 D(6,5,7,10) -156.0384 -DE/DX = 0.0 ! ! D19 D(5,7,10,9) -32.2226 -DE/DX = 0.0 ! ! D20 D(5,7,10,13) -155.9773 -DE/DX = 0.0 ! ! D21 D(5,7,10,14) 88.5019 -DE/DX = 0.0 ! ! D22 D(8,7,10,9) 169.8583 -DE/DX = 0.0 ! ! D23 D(8,7,10,13) 46.1037 -DE/DX = 0.0 ! ! D24 D(8,7,10,14) -69.4172 -DE/DX = 0.0 ! ! D25 D(1,9,10,7) 0.0106 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) 123.8406 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) -119.7966 -DE/DX = 0.0 ! ! D28 D(11,9,10,7) 119.821 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -116.349 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 0.0138 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) -123.8171 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 0.0129 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) 116.3757 -DE/DX = 0.0 ! ! D34 D(15,16,17,19) 179.024 -DE/DX = 0.0 ! ! D35 D(18,16,17,19) -0.52 -DE/DX = 0.0 ! ! D36 D(15,16,18,20) -179.1073 -DE/DX = 0.0 ! ! D37 D(15,16,18,21) -25.4674 -DE/DX = 0.0 ! ! D38 D(17,16,18,20) 0.3165 -DE/DX = 0.0 ! ! D39 D(17,16,18,21) 153.9564 -DE/DX = 0.0 ! ! D40 D(16,17,19,20) 0.5231 -DE/DX = 0.0 ! ! D41 D(16,17,19,22) -179.0175 -DE/DX = 0.0 ! ! D42 D(16,18,20,19) 0.005 -DE/DX = 0.0 ! ! D43 D(16,18,20,23) 151.7313 -DE/DX = 0.0 ! ! D44 D(21,18,20,19) -151.7162 -DE/DX = 0.0 ! ! D45 D(21,18,20,23) 0.01 -DE/DX = 0.0 ! ! D46 D(17,19,20,18) -0.325 -DE/DX = 0.0 ! ! D47 D(17,19,20,23) -153.9691 -DE/DX = 0.0 ! ! D48 D(22,19,20,18) 179.0945 -DE/DX = 0.0 ! ! 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SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:32:39 2011.