Entering Link 1 = C:\G03W\l1.exe PID= 3972. 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 17-Feb-2011 ****************************************** %chk=exo product optimisation.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=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=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(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; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------------------- exo product am1 optimisation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 1 B4 4 A3 3 D2 0 H 4 B5 1 A4 2 D3 0 C 2 B6 1 A5 4 D4 0 H 7 B7 2 A6 1 D5 0 C 7 B8 2 A7 1 D6 0 H 9 B9 7 A8 2 D7 0 H 3 B10 1 A9 4 D8 0 H 2 B11 1 A10 4 D9 0 C 3 B12 1 A11 4 D10 0 H 13 B13 3 A12 1 D11 0 H 13 B14 3 A13 1 D12 0 C 13 B15 3 A14 1 D13 0 H 16 B16 13 A15 3 D14 0 H 16 B17 13 A16 3 D15 0 C 7 B18 2 A17 1 D16 0 C 9 B19 7 A18 2 D17 0 O 19 B20 7 A19 2 D18 0 O 19 B21 7 A20 2 D19 0 O 20 B22 9 A21 7 D20 0 Variables: B1 1.5606 B2 2.37304 B3 1.35214 B4 1.07 B5 1.07 B6 1.50508 B7 1.07 B8 1.50911 B9 1.07 B10 1.07 B11 1.07 B12 1.52363 B13 1.07 B14 1.07 B15 1.543 B16 1.07 B17 1.07 B18 1.53384 B19 1.52986 B20 1.45451 B21 1.2584 B22 1.2584 A1 77.84534 A2 113.45665 A3 123.24809 A4 124.59883 A5 101.14102 A6 103.29885 A7 106.61457 A8 109.43259 A9 141.85783 A10 112.47947 A11 96.96369 A12 104.53602 A13 115.6727 A14 107.03444 A15 108.48151 A16 110.37756 A17 119.3173 A18 102.84867 A19 112.90242 A20 123.52986 A21 123.75273 D1 -10.45183 D2 -162.39187 D3 -162.39639 D4 -75.53685 D5 -52.48206 D6 68.24277 D7 -141.41529 D8 -22.71328 D9 164.86651 D10 117.75163 D11 134.24393 D12 -105.48856 D13 15.86707 D14 144.74439 D15 -95.07965 D16 -177.27338 D17 99.92953 D18 -94.00078 D19 87.62097 D20 -154.67824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5606 estimate D2E/DX2 ! ! R2 R(1,4) 1.3521 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5051 estimate D2E/DX2 ! ! R5 R(2,12) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.5538 estimate D2E/DX2 ! ! R7 R(3,4) 1.529 estimate D2E/DX2 ! ! R8 R(3,9) 1.5681 estimate D2E/DX2 ! ! R9 R(3,11) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.5236 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.5091 estimate D2E/DX2 ! ! R14 R(7,19) 1.5338 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,20) 1.5299 estimate D2E/DX2 ! ! R17 R(13,14) 1.07 estimate D2E/DX2 ! ! R18 R(13,15) 1.07 estimate D2E/DX2 ! ! R19 R(13,16) 1.543 estimate D2E/DX2 ! ! R20 R(14,23) 1.6075 estimate D2E/DX2 ! ! R21 R(16,17) 1.07 estimate D2E/DX2 ! ! R22 R(16,18) 1.07 estimate D2E/DX2 ! ! R23 R(19,21) 1.4545 estimate D2E/DX2 ! ! R24 R(19,22) 1.2584 estimate D2E/DX2 ! ! R25 R(20,21) 1.452 estimate D2E/DX2 ! ! R26 R(20,23) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 113.4566 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.2933 estimate D2E/DX2 ! ! A3 A(4,1,5) 123.2481 estimate D2E/DX2 ! ! A4 A(1,2,7) 101.141 estimate D2E/DX2 ! ! A5 A(1,2,12) 112.4795 estimate D2E/DX2 ! ! A6 A(1,2,16) 105.7014 estimate D2E/DX2 ! ! A7 A(7,2,12) 111.9553 estimate D2E/DX2 ! ! A8 A(7,2,16) 117.1087 estimate D2E/DX2 ! ! A9 A(12,2,16) 108.2009 estimate D2E/DX2 ! ! A10 A(4,3,9) 113.1291 estimate D2E/DX2 ! ! A11 A(4,3,11) 111.222 estimate D2E/DX2 ! ! A12 A(4,3,13) 110.4182 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.9929 estimate D2E/DX2 ! ! A14 A(9,3,13) 99.4076 estimate D2E/DX2 ! ! A15 A(11,3,13) 112.1764 estimate D2E/DX2 ! ! A16 A(1,4,3) 110.7532 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.5988 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.646 estimate D2E/DX2 ! ! A19 A(2,7,8) 103.2989 estimate D2E/DX2 ! ! A20 A(2,7,9) 106.6146 estimate D2E/DX2 ! ! A21 A(2,7,19) 119.3173 estimate D2E/DX2 ! ! A22 A(8,7,9) 114.2477 estimate D2E/DX2 ! ! A23 A(8,7,19) 111.8103 estimate D2E/DX2 ! ! A24 A(9,7,19) 101.9035 estimate D2E/DX2 ! ! A25 A(3,9,7) 111.9196 estimate D2E/DX2 ! ! A26 A(3,9,10) 113.7177 estimate D2E/DX2 ! ! A27 A(3,9,20) 106.8535 estimate D2E/DX2 ! ! A28 A(7,9,10) 109.4326 estimate D2E/DX2 ! ! A29 A(7,9,20) 102.8487 estimate D2E/DX2 ! ! A30 A(10,9,20) 111.5253 estimate D2E/DX2 ! ! A31 A(3,13,14) 104.536 estimate D2E/DX2 ! ! A32 A(3,13,15) 115.6727 estimate D2E/DX2 ! ! A33 A(3,13,16) 107.0344 estimate D2E/DX2 ! ! A34 A(14,13,15) 109.3297 estimate D2E/DX2 ! ! A35 A(14,13,16) 111.4905 estimate D2E/DX2 ! ! A36 A(15,13,16) 108.7533 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.4363 estimate D2E/DX2 ! ! A38 A(2,16,17) 114.89 estimate D2E/DX2 ! ! A39 A(2,16,18) 103.914 estimate D2E/DX2 ! ! A40 A(13,16,17) 108.4815 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.3776 estimate D2E/DX2 ! ! A42 A(17,16,18) 109.6649 estimate D2E/DX2 ! ! A43 A(7,19,21) 112.9024 estimate D2E/DX2 ! ! A44 A(7,19,22) 123.5299 estimate D2E/DX2 ! ! A45 A(21,19,22) 123.5466 estimate D2E/DX2 ! ! A46 A(9,20,21) 112.4599 estimate D2E/DX2 ! ! A47 A(9,20,23) 123.7527 estimate D2E/DX2 ! ! A48 A(21,20,23) 123.7639 estimate D2E/DX2 ! ! A49 A(19,21,20) 102.5167 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -75.5368 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 164.8665 estimate D2E/DX2 ! ! D3 D(5,1,2,7) 103.9725 estimate D2E/DX2 ! ! D4 D(2,1,4,3) 17.1177 estimate D2E/DX2 ! ! D5 D(2,1,4,6) -162.3964 estimate D2E/DX2 ! ! D6 D(5,1,4,3) -162.3919 estimate D2E/DX2 ! ! D7 D(1,2,7,8) -52.4821 estimate D2E/DX2 ! ! D8 D(1,2,7,9) 68.2428 estimate D2E/DX2 ! ! D9 D(12,2,7,8) 67.4887 estimate D2E/DX2 ! ! D10 D(1,2,16,13) -66.504 estimate D2E/DX2 ! ! D11 D(1,2,16,17) 171.1998 estimate D2E/DX2 ! ! D12 D(7,2,16,13) 45.1741 estimate D2E/DX2 ! ! D13 D(9,3,4,1) 40.7964 estimate D2E/DX2 ! ! D14 D(9,3,4,6) -139.6898 estimate D2E/DX2 ! ! D15 D(11,3,4,1) 165.1777 estimate D2E/DX2 ! ! D16 D(4,3,9,7) -42.8439 estimate D2E/DX2 ! ! D17 D(4,3,9,10) 81.8014 estimate D2E/DX2 ! ! D18 D(11,3,9,7) -167.8923 estimate D2E/DX2 ! ! D19 D(4,3,13,14) 164.4524 estimate D2E/DX2 ! ! D20 D(4,3,13,15) -75.2801 estimate D2E/DX2 ! ! D21 D(9,3,13,14) 45.3396 estimate D2E/DX2 ! ! D22 D(2,7,9,3) -14.4215 estimate D2E/DX2 ! ! D23 D(2,7,9,10) -141.4153 estimate D2E/DX2 ! ! D24 D(8,7,9,3) 99.0118 estimate D2E/DX2 ! ! D25 D(2,7,19,21) -94.0008 estimate D2E/DX2 ! ! D26 D(2,7,19,22) 87.621 estimate D2E/DX2 ! ! D27 D(8,7,19,21) 145.4093 estimate D2E/DX2 ! ! D28 D(3,9,20,21) 141.5965 estimate D2E/DX2 ! ! D29 D(3,9,20,23) -36.6976 estimate D2E/DX2 ! ! D30 D(7,9,20,21) 23.6159 estimate D2E/DX2 ! ! D31 D(3,13,16,2) 18.6921 estimate D2E/DX2 ! ! D32 D(3,13,16,17) 144.7444 estimate D2E/DX2 ! ! D33 D(14,13,16,2) -95.058 estimate D2E/DX2 ! ! D34 D(7,19,21,20) -8.7119 estimate D2E/DX2 ! ! D35 D(22,19,21,20) 169.6661 estimate D2E/DX2 ! ! D36 D(9,20,21,19) -9.445 estimate D2E/DX2 ! ! D37 D(23,20,21,19) 168.8489 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 122 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.560602 3 6 0 2.319838 0.000000 0.499646 4 6 0 1.219821 0.225020 -0.538227 5 1 0 -0.878121 -0.169775 -0.587350 6 1 0 1.390985 0.527460 -1.550221 7 6 0 0.622101 -1.339285 1.851421 8 1 0 0.026398 -2.017376 1.276765 9 6 0 2.062186 -1.251383 1.408863 10 1 0 2.353538 -2.177503 0.959068 11 1 0 3.280706 -0.076867 0.035183 12 1 0 -0.985399 0.080697 1.969719 13 6 0 2.280078 1.091851 1.561593 14 1 0 2.874296 0.707626 2.364199 15 1 0 2.663698 2.044572 1.261495 16 6 0 0.804853 1.260874 1.981109 17 1 0 0.773283 1.487400 3.026379 18 1 0 0.348420 2.054172 1.426810 19 6 0 0.766091 -1.800291 3.307241 20 6 0 2.807376 -1.006324 2.722297 21 8 0 2.064260 -1.476472 3.877763 22 8 0 -0.132421 -2.421892 3.931628 23 8 0 3.924033 -0.430780 2.795755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560602 0.000000 3 C 2.373035 2.550937 0.000000 4 C 1.352141 2.437967 1.529003 0.000000 5 H 1.070000 2.326719 3.381912 2.135331 0.000000 6 H 2.148544 3.448228 2.311479 1.070000 2.561659 7 C 2.368217 1.505081 2.550155 2.918001 3.092898 8 H 2.387599 2.037417 3.151760 3.121986 2.776096 9 C 2.793468 2.416939 1.568126 2.584667 3.714855 10 H 3.346711 3.262285 2.225696 3.049479 4.106824 11 H 3.281795 3.618818 1.070000 2.160366 4.206188 12 H 2.203932 1.070000 3.618318 3.342696 2.571546 13 C 2.971442 2.528022 1.523631 2.506947 4.022919 14 H 3.788370 3.067259 2.069956 3.375540 4.854081 15 H 3.587050 3.371205 2.208829 2.938460 4.567936 16 C 2.482415 1.553839 2.465708 2.755402 3.387645 17 H 3.459667 2.226842 3.314901 3.807809 4.304928 18 H 2.525233 2.087802 2.994285 2.822500 3.241479 19 C 3.842627 2.622726 3.679371 4.369826 4.530988 20 C 4.037939 3.200560 2.488084 3.829824 5.023591 21 O 4.634456 3.436622 3.695533 4.807194 5.504752 22 O 4.619610 3.391881 4.863912 5.367895 5.103848 23 O 4.837340 4.136328 2.833925 4.342611 5.879984 6 7 8 9 10 6 H 0.000000 7 C 3.955640 0.000000 8 H 4.041057 1.070000 0.000000 9 C 3.517239 1.509115 2.179135 0.000000 10 H 3.813117 2.120560 2.354178 1.070000 0.000000 11 H 2.539638 3.458409 3.987182 2.179742 2.475050 12 H 4.270454 2.148115 2.430191 3.372947 4.155645 13 C 3.285181 2.956908 3.850649 2.358293 3.325222 14 H 4.189911 3.086287 4.088847 2.325920 3.251084 15 H 3.439066 3.995824 4.843037 3.353632 4.244240 16 C 3.654003 2.609797 3.442240 2.867016 3.907099 17 H 4.716811 3.064886 3.987787 3.431990 4.494718 18 H 3.504356 3.430851 4.087018 3.723440 4.705991 19 C 5.422532 1.533842 2.171890 2.363260 2.859404 20 C 4.755320 2.375861 3.293271 1.529860 2.164857 21 O 5.825122 2.490925 3.348231 2.479140 3.015610 22 O 6.408597 2.463454 2.690196 3.542701 3.882760 23 O 5.120748 3.552451 4.473945 2.462384 2.981763 11 12 13 14 15 11 H 0.000000 12 H 4.686887 0.000000 13 C 2.167276 3.442723 0.000000 14 H 2.490966 3.930127 1.070000 0.000000 15 H 2.526864 4.204081 1.070000 1.745776 0.000000 16 C 3.421406 2.144283 1.543001 2.176105 2.141805 17 H 4.204920 2.487631 2.138337 2.336832 2.645548 18 H 3.882815 2.443036 2.162298 3.011965 2.321192 19 C 4.472118 2.897378 3.701882 3.409326 4.750680 20 C 2.882449 4.016607 2.455120 1.752237 3.385639 21 O 4.266621 3.919927 3.465184 2.778005 4.427407 22 O 5.686023 3.292356 4.876844 4.614224 5.907384 23 O 2.856551 5.004645 2.558153 1.607531 3.173289 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.749388 0.000000 19 C 3.336294 3.299674 4.308985 0.000000 20 C 3.114425 3.232438 4.134173 2.267022 0.000000 21 O 3.560402 3.343054 4.627820 1.454509 1.452020 22 O 4.271507 4.113677 5.151744 1.258400 3.479759 23 O 3.640690 3.695920 4.564428 3.479911 1.258400 21 22 23 21 O 0.000000 22 O 2.392097 0.000000 23 O 2.392273 4.659352 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 -1.940718 -1.488865 -0.310445 2 6 0 -0.659626 -1.321282 0.564883 3 6 0 -1.432217 0.810378 -0.604052 4 6 0 -2.458984 -0.314838 -0.736295 5 1 0 -2.363410 -2.440464 -0.556799 6 1 0 -3.454710 -0.189219 -1.107305 7 6 0 0.368204 -0.991668 -0.484016 8 1 0 0.257392 -1.783833 -1.194717 9 6 0 0.015899 0.374741 -1.019025 10 1 0 0.186443 0.398386 -2.075082 11 1 0 -1.728982 1.673179 -1.162983 12 1 0 -0.411514 -2.212904 1.101865 13 6 0 -1.183965 1.133603 0.864058 14 1 0 -0.281101 1.707830 0.863677 15 1 0 -1.956628 1.688835 1.353557 16 6 0 -0.998384 -0.211015 1.597824 17 1 0 -0.270671 -0.077945 2.370887 18 1 0 -1.924540 -0.532410 2.026591 19 6 0 1.831929 -0.800531 -0.067307 20 6 0 0.986121 1.292712 -0.273055 21 8 0 2.170885 0.590809 0.187408 22 8 0 2.660399 -1.744241 0.014062 23 8 0 0.765986 2.512074 -0.053359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065078 0.9181602 0.6755789 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 433.0976813316 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 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= 0.107D+01 DiagD=T ESCF= 26.466652 Diff= 0.221D+02 RMSDP= 0.188D+00. It= 2 PL= 0.116D+00 DiagD=T ESCF= 1.143242 Diff=-0.253D+02 RMSDP= 0.820D-02. It= 3 PL= 0.387D-01 DiagD=T ESCF= -0.740665 Diff=-0.188D+01 RMSDP= 0.427D-02. It= 4 PL= 0.117D-01 DiagD=F ESCF= -1.123519 Diff=-0.383D+00 RMSDP= 0.750D-03. It= 5 PL= 0.463D-02 DiagD=F ESCF= -1.017448 Diff= 0.106D+00 RMSDP= 0.323D-03. It= 6 PL= 0.293D-02 DiagD=F ESCF= -1.019777 Diff=-0.233D-02 RMSDP= 0.317D-03. It= 7 PL= 0.450D-03 DiagD=F ESCF= -1.021296 Diff=-0.152D-02 RMSDP= 0.330D-04. It= 8 PL= 0.251D-03 DiagD=F ESCF= -1.020648 Diff= 0.648D-03 RMSDP= 0.165D-04. It= 9 PL= 0.131D-03 DiagD=F ESCF= -1.020654 Diff=-0.567D-05 RMSDP= 0.230D-04. It= 10 PL= 0.215D-04 DiagD=F ESCF= -1.020661 Diff=-0.700D-05 RMSDP= 0.142D-05. It= 11 PL= 0.116D-04 DiagD=F ESCF= -1.020657 Diff= 0.388D-05 RMSDP= 0.784D-06. It= 12 PL= 0.731D-05 DiagD=F ESCF= -1.020657 Diff=-0.120D-07 RMSDP= 0.129D-05. It= 13 PL= 0.247D-05 DiagD=F ESCF= -1.020657 Diff=-0.212D-07 RMSDP= 0.130D-06. It= 14 PL= 0.153D-05 DiagD=F ESCF= -1.020657 Diff= 0.115D-07 RMSDP= 0.798D-07. Energy= -0.037509182346 NIter= 15. Dipole moment= -1.494537 -0.554546 -0.536378 ********************************************************************** 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 -- -1.60244 -1.45194 -1.43516 -1.36817 -1.22825 Alpha occ. eigenvalues -- -1.20501 -1.17929 -0.96046 -0.91245 -0.87210 Alpha occ. eigenvalues -- -0.83058 -0.80666 -0.70911 -0.67847 -0.66932 Alpha occ. eigenvalues -- -0.65707 -0.63295 -0.60214 -0.58637 -0.57568 Alpha occ. eigenvalues -- -0.55863 -0.55459 -0.52287 -0.51618 -0.50892 Alpha occ. eigenvalues -- -0.50316 -0.48018 -0.46360 -0.45225 -0.44244 Alpha occ. eigenvalues -- -0.43635 -0.42335 -0.41102 -0.37779 Alpha virt. eigenvalues -- -0.00530 0.01105 0.01613 0.03388 0.06371 Alpha virt. eigenvalues -- 0.08434 0.09555 0.10272 0.11466 0.11839 Alpha virt. eigenvalues -- 0.12217 0.12797 0.13215 0.13583 0.14265 Alpha virt. eigenvalues -- 0.14715 0.15359 0.15847 0.16343 0.16454 Alpha virt. eigenvalues -- 0.16589 0.17086 0.17850 0.18073 0.18431 Alpha virt. eigenvalues -- 0.19355 0.20207 0.20681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.185001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.056562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152302 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856396 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847197 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.128991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854268 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861720 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.881359 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884339 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.224167 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.864573 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897017 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.158524 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902177 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905728 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.707018 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.689048 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.209046 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257718 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.270001 Mulliken atomic charges: 1 1 C -0.185001 2 C -0.068161 3 C -0.056562 4 C -0.152302 5 H 0.143604 6 H 0.152803 7 C -0.128991 8 H 0.145732 9 C -0.138685 10 H 0.138280 11 H 0.118641 12 H 0.115661 13 C -0.224167 14 H 0.135427 15 H 0.102983 16 C -0.158524 17 H 0.097823 18 H 0.094272 19 C 0.292982 20 C 0.310952 21 O -0.209046 22 O -0.257718 23 O -0.270001 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041397 2 C 0.047499 3 C 0.062078 4 C 0.000501 5 H 0.000000 6 H 0.000000 7 C 0.016741 8 H 0.000000 9 C -0.000405 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.014243 14 H 0.000000 15 H 0.000000 16 C 0.033571 17 H 0.000000 18 H 0.000000 19 C 0.292982 20 C 0.310952 21 O -0.209046 22 O -0.257718 23 O -0.270001 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017584780 0.019107181 0.020136374 2 6 0.010465723 0.018719826 -0.035237327 3 6 -0.027390241 0.004115492 -0.002964032 4 6 -0.003858092 -0.024267887 0.048439865 5 1 -0.018154821 0.003711010 -0.001277326 6 1 0.009894421 -0.001890141 -0.013789461 7 6 0.021572371 0.011176708 0.039179023 8 1 -0.017125783 -0.036038759 -0.012781162 9 6 0.008917316 0.021188371 -0.003072360 10 1 0.016076301 -0.026013918 -0.016281624 11 1 0.029528387 -0.002976294 -0.014284594 12 1 -0.032437967 0.000644177 0.010444900 13 6 -0.059055874 0.023132363 -0.034195903 14 1 -0.002766588 0.053761611 0.022786010 15 1 0.013360051 0.027196026 -0.015189045 16 6 0.019377429 -0.044311927 -0.020345026 17 1 -0.006083593 0.001522028 0.032945460 18 1 -0.012728753 0.031870996 -0.015891702 19 6 -0.044685287 -0.019550243 0.034899033 20 6 0.048236759 -0.026975902 0.026786950 21 8 -0.020452204 0.005261702 -0.066946380 22 8 0.073704076 0.041413715 -0.023192257 23 8 -0.023978410 -0.080796135 0.039830583 ------------------------------------------------------------------- Cartesian Forces: Max 0.080796135 RMS 0.029178911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084589750 RMS 0.022637225 Search for a local minimum. Step number 1 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 2.55565520D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.06056037 RMS(Int)= 0.00875875 Iteration 2 RMS(Cart)= 0.00882242 RMS(Int)= 0.00350125 Iteration 3 RMS(Cart)= 0.00004503 RMS(Int)= 0.00350106 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00350106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94911 -0.03016 0.00000 -0.04554 -0.04575 2.90336 R2 2.55518 -0.00511 0.00000 -0.00418 -0.00384 2.55134 R3 2.02201 0.01501 0.00000 0.01840 0.01840 2.04041 R4 2.84419 0.02874 0.00000 0.03688 0.03625 2.88044 R5 2.02201 0.03392 0.00000 0.03775 0.03775 2.05976 R6 2.93633 0.00499 0.00000 -0.00585 -0.00612 2.93021 R7 2.88940 -0.01985 0.00000 -0.02267 -0.02214 2.86725 R8 2.96333 0.01811 0.00000 0.00939 0.00907 2.97240 R9 2.02201 0.03293 0.00000 0.03682 0.03682 2.05883 R10 2.87925 0.01993 0.00000 0.02365 0.02289 2.90213 R11 2.02201 0.01409 0.00000 0.01994 0.01994 2.04195 R12 2.02201 0.03924 0.00000 0.04462 0.04462 2.06663 R13 2.85181 0.02665 0.00000 0.03521 0.03448 2.88630 R14 2.89854 -0.01465 0.00000 -0.02393 -0.02713 2.87141 R15 2.02201 0.03374 0.00000 0.03451 0.03451 2.05651 R16 2.89102 -0.00141 0.00000 0.00209 0.00323 2.89425 R17 2.02201 0.06523 0.00000 0.05810 0.05922 2.08123 R18 2.02201 0.03327 0.00000 0.03049 0.03049 2.05250 R19 2.91585 0.00614 0.00000 -0.00878 -0.00924 2.90661 R20 3.03779 0.08430 0.00000 0.30000 0.30151 3.33930 R21 2.02201 0.03269 0.00000 0.03723 0.03723 2.05924 R22 2.02201 0.03729 0.00000 0.04064 0.04064 2.06264 R23 2.74862 -0.05756 0.00000 -0.06017 -0.06050 2.68813 R24 2.37803 -0.08459 0.00000 -0.04595 -0.04595 2.33209 R25 2.74392 -0.05503 0.00000 -0.06165 -0.05902 2.68490 R26 2.37803 -0.07877 0.00000 -0.03750 -0.03761 2.34042 A1 1.98019 -0.00192 0.00000 0.00146 -0.00120 1.97899 A2 2.15187 -0.00752 0.00000 -0.01920 -0.01888 2.13299 A3 2.15108 0.00943 0.00000 0.01722 0.01751 2.16860 A4 1.76524 -0.00812 0.00000 0.01958 0.01953 1.78477 A5 1.96314 -0.00104 0.00000 -0.00115 -0.00024 1.96290 A6 1.84484 -0.01552 0.00000 -0.01144 -0.01072 1.83412 A7 1.95399 0.00352 0.00000 -0.00461 -0.00476 1.94923 A8 2.04393 0.01683 0.00000 -0.00717 -0.00873 2.03520 A9 1.88846 0.00212 0.00000 0.00486 0.00511 1.89357 A10 1.97448 -0.01857 0.00000 -0.03761 -0.03690 1.93757 A11 1.94119 0.00673 0.00000 -0.00705 -0.00752 1.93367 A12 1.92716 -0.02022 0.00000 -0.02309 -0.02171 1.90546 A13 1.91974 -0.00191 0.00000 -0.00697 -0.00841 1.91133 A14 1.73499 0.03563 0.00000 0.07223 0.07123 1.80622 A15 1.95785 0.00021 0.00000 0.00930 0.00837 1.96622 A16 1.93301 0.02134 0.00000 0.03520 0.03294 1.96595 A17 2.17466 -0.00326 0.00000 -0.00853 -0.00918 2.16548 A18 2.17548 -0.01814 0.00000 -0.02735 -0.02793 2.14755 A19 1.80291 0.00688 0.00000 0.02737 0.02692 1.82982 A20 1.86078 -0.00355 0.00000 0.01475 0.01594 1.87671 A21 2.08248 0.00608 0.00000 -0.02120 -0.02235 2.06013 A22 1.99400 0.00145 0.00000 -0.00970 -0.00967 1.98433 A23 1.95146 -0.01401 0.00000 -0.02625 -0.02380 1.92766 A24 1.77855 0.00345 0.00000 0.01430 0.01197 1.79052 A25 1.95337 -0.00403 0.00000 -0.01979 -0.02267 1.93070 A26 1.98475 -0.00522 0.00000 -0.01601 -0.01428 1.97046 A27 1.86495 0.03024 0.00000 0.06477 0.06286 1.92781 A28 1.90996 0.00716 0.00000 0.01202 0.01244 1.92240 A29 1.79505 -0.02614 0.00000 0.00858 0.00760 1.80265 A30 1.94648 -0.00372 0.00000 -0.04756 -0.04409 1.90239 A31 1.82450 0.00491 0.00000 0.02861 0.02824 1.85274 A32 2.01887 -0.00734 0.00000 -0.01360 -0.01354 2.00533 A33 1.86810 -0.01350 0.00000 0.00134 -0.00036 1.86774 A34 1.90816 -0.00027 0.00000 -0.04452 -0.04417 1.86399 A35 1.94588 0.00419 0.00000 0.00282 0.00463 1.95050 A36 1.89810 0.01171 0.00000 0.02599 0.02579 1.92389 A37 1.91002 0.01954 0.00000 0.02304 0.02119 1.93121 A38 2.00521 -0.00728 0.00000 -0.01953 -0.01927 1.98594 A39 1.81364 0.00502 0.00000 0.01605 0.01624 1.82989 A40 1.89336 -0.00270 0.00000 0.00642 0.00746 1.90081 A41 1.92645 -0.00564 0.00000 -0.02352 -0.02333 1.90312 A42 1.91401 -0.00893 0.00000 -0.00360 -0.00340 1.91061 A43 1.97052 -0.00480 0.00000 -0.00452 -0.00804 1.96248 A44 2.15600 0.02976 0.00000 0.04154 0.04066 2.19666 A45 2.15629 -0.02503 0.00000 -0.03962 -0.03994 2.11636 A46 1.96280 0.00849 0.00000 0.00443 -0.00768 1.95511 A47 2.15989 0.01974 0.00000 0.03234 0.00895 2.16884 A48 2.16009 -0.02893 0.00000 -0.04618 -0.06437 2.09571 A49 1.78925 0.02295 0.00000 0.04857 0.05300 1.84225 D1 -1.31837 0.00302 0.00000 0.08442 0.08406 -1.23431 D2 2.87746 0.00413 0.00000 0.07887 0.07818 2.95564 D3 1.81466 0.00239 0.00000 0.01793 0.01819 1.83285 D4 0.29876 -0.01025 0.00000 -0.10261 -0.10332 0.19544 D5 -2.83435 -0.00176 0.00000 -0.01622 -0.01577 -2.85012 D6 -2.83427 -0.00952 0.00000 -0.03596 -0.03569 -2.86996 D7 -0.91598 0.00212 0.00000 -0.03469 -0.03657 -0.95256 D8 1.19106 0.00552 0.00000 -0.02570 -0.02639 1.16467 D9 1.17790 -0.00218 0.00000 -0.02682 -0.02770 1.15020 D10 -1.16071 0.00207 0.00000 0.03056 0.03131 -1.12940 D11 2.98800 -0.00429 0.00000 0.01824 0.01911 3.00711 D12 0.78844 -0.00969 0.00000 0.04348 0.04386 0.83230 D13 0.71203 0.01706 0.00000 0.11047 0.11106 0.82309 D14 -2.43805 0.00866 0.00000 0.02414 0.02465 -2.41339 D15 2.88289 0.00563 0.00000 0.06702 0.06791 2.95080 D16 -0.74777 0.00241 0.00000 -0.05367 -0.05191 -0.79967 D17 1.42770 0.00467 0.00000 -0.06621 -0.06411 1.36359 D18 -2.93027 0.00885 0.00000 -0.01099 -0.01009 -2.94036 D19 2.87024 0.01019 0.00000 0.06315 0.06265 2.93288 D20 -1.31389 0.00907 0.00000 0.01976 0.01932 -1.29457 D21 0.79132 0.02090 0.00000 0.07770 0.07710 0.86842 D22 -0.25170 -0.00050 0.00000 0.04194 0.04211 -0.20959 D23 -2.46816 0.00383 0.00000 0.06842 0.06796 -2.40020 D24 1.72808 0.00641 0.00000 0.07928 0.07976 1.80784 D25 -1.64062 -0.00585 0.00000 -0.07520 -0.07574 -1.71637 D26 1.52927 -0.00293 0.00000 0.02525 0.02839 1.55767 D27 2.53787 -0.00784 0.00000 -0.07320 -0.07500 2.46288 D28 2.47132 -0.01361 0.00000 -0.15874 -0.15756 2.31376 D29 -0.64049 0.01243 0.00000 0.18423 0.19006 -0.45044 D30 0.41217 -0.00962 0.00000 -0.16760 -0.16336 0.24881 D31 0.32624 -0.01707 0.00000 -0.08438 -0.08388 0.24236 D32 2.52627 -0.01494 0.00000 -0.08907 -0.08861 2.43766 D33 -1.65908 -0.01741 0.00000 -0.12058 -0.11983 -1.77891 D34 -0.15205 0.00052 0.00000 -0.04238 -0.04072 -0.19277 D35 2.96123 -0.00137 0.00000 -0.14132 -0.13794 2.82329 D36 -0.16485 -0.00024 0.00000 0.12356 0.12253 -0.04231 D37 2.94697 -0.02532 0.00000 -0.21790 -0.20731 2.73966 Item Value Threshold Converged? Maximum Force 0.084590 0.000450 NO RMS Force 0.022637 0.000300 NO Maximum Displacement 0.330483 0.001800 NO RMS Displacement 0.065525 0.001200 NO Predicted change in Energy=-8.016792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000485 0.035369 0.012151 2 6 0 -0.010078 0.008462 1.548274 3 6 0 2.333377 0.003962 0.520784 4 6 0 1.236232 0.176963 -0.512898 5 1 0 -0.894088 -0.119285 -0.572358 6 1 0 1.429910 0.473619 -1.533721 7 6 0 0.626857 -1.342464 1.852718 8 1 0 0.025767 -2.067267 1.296534 9 6 0 2.083864 -1.276726 1.399235 10 1 0 2.360401 -2.198815 0.891701 11 1 0 3.308849 -0.068284 0.040984 12 1 0 -1.017040 0.080684 1.959204 13 6 0 2.256771 1.154565 1.535058 14 1 0 2.915800 0.870876 2.370612 15 1 0 2.611385 2.112930 1.166993 16 6 0 0.788466 1.265746 1.979468 17 1 0 0.757654 1.459753 3.051318 18 1 0 0.316714 2.093116 1.446281 19 6 0 0.751511 -1.761604 3.307923 20 6 0 2.858605 -1.181208 2.716945 21 8 0 2.047778 -1.509225 3.836588 22 8 0 -0.094127 -2.384631 3.955770 23 8 0 3.890930 -0.514814 2.872172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536395 0.000000 3 C 2.387902 2.558815 0.000000 4 C 1.350110 2.414563 1.517286 0.000000 5 H 1.079736 2.301059 3.409792 2.151642 0.000000 6 H 2.150590 3.433457 2.292994 1.080552 2.583935 7 C 2.382950 1.524261 2.549337 2.876828 3.112946 8 H 2.464012 2.091245 3.196379 3.126634 2.851933 9 C 2.825962 2.461405 1.572925 2.547145 3.754337 10 H 3.366659 3.304895 2.233950 2.980097 4.130328 11 H 3.310113 3.645969 1.089484 2.159323 4.247761 12 H 2.197367 1.089977 3.646947 3.346310 2.542422 13 C 2.943241 2.540144 1.535743 2.488238 3.998976 14 H 3.841806 3.159235 2.124293 3.408387 4.914951 15 H 3.530824 3.383228 2.223200 2.908788 4.505160 16 C 2.450525 1.550602 2.471155 2.756416 3.355759 17 H 3.440742 2.225938 3.317504 3.818144 4.283999 18 H 2.528053 2.112577 3.047628 2.890595 3.230428 19 C 3.828219 2.609505 3.658916 4.311807 4.523471 20 C 4.118837 3.318200 2.550219 3.861167 5.101951 21 O 4.604726 3.431403 3.655934 4.734963 5.479536 22 O 4.627902 3.395584 4.837073 5.319832 5.125980 23 O 4.859834 4.152637 2.867773 4.357141 5.909114 6 7 8 9 10 6 H 0.000000 7 C 3.925687 0.000000 8 H 4.054387 1.093613 0.000000 9 C 3.477584 1.527363 2.207095 0.000000 10 H 3.726981 2.159182 2.373123 1.088261 0.000000 11 H 2.510731 3.478362 4.043633 2.192206 2.482425 12 H 4.282812 2.176944 2.477957 3.430995 4.212218 13 C 3.250352 2.998780 3.926127 2.441212 3.416109 14 H 4.196368 3.225888 4.258947 2.499577 3.452340 15 H 3.372992 4.043305 4.916935 3.438311 4.327808 16 C 3.658061 2.616284 3.486701 2.911853 3.956943 17 H 4.737823 3.050602 4.006844 3.460712 4.540689 18 H 3.569648 3.473412 4.173232 3.805373 4.785905 19 C 5.375682 1.519486 2.160051 2.377680 2.935611 20 C 4.779935 2.398665 3.290538 1.531570 2.148313 21 O 5.757920 2.445929 3.294210 2.448683 3.040662 22 O 6.373915 2.455353 2.680790 3.536519 3.930363 23 O 5.142520 3.518305 4.453340 2.452660 3.016727 11 12 13 14 15 11 H 0.000000 12 H 4.734456 0.000000 13 C 2.198746 3.471449 0.000000 14 H 2.542376 4.032479 1.101340 0.000000 15 H 2.551871 4.233566 1.086134 1.756151 0.000000 16 C 3.448142 2.159776 1.538110 2.198742 2.168148 17 H 4.231501 2.498816 2.153958 2.338318 2.722799 18 H 3.949606 2.468171 2.156985 3.017202 2.311690 19 C 4.481094 2.888051 3.730000 3.534495 4.801534 20 C 2.932932 4.145740 2.686056 2.081890 3.648947 21 O 4.251261 3.930075 3.526541 2.927017 4.534798 22 O 5.680780 3.303910 4.890038 4.708579 5.943494 23 O 2.924693 5.027554 2.691686 1.767082 3.383771 16 17 18 19 20 16 C 0.000000 17 H 1.089702 0.000000 18 H 1.091503 1.780933 0.000000 19 C 3.306208 3.231567 4.302747 0.000000 20 C 3.288910 3.391234 4.335550 2.264059 0.000000 21 O 3.568645 3.331051 4.656932 1.422495 1.420787 22 O 4.243818 4.040155 5.149422 1.234087 3.420751 23 O 3.686814 3.707887 4.648601 3.405925 1.238496 21 22 23 21 O 0.000000 22 O 2.316959 0.000000 23 O 2.305680 4.533330 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 -1.998052 -1.413145 -0.339411 2 6 0 -0.730636 -1.325935 0.524625 3 6 0 -1.394349 0.884608 -0.580147 4 6 0 -2.417016 -0.214712 -0.798788 5 1 0 -2.451473 -2.357100 -0.602447 6 1 0 -3.405635 -0.029734 -1.193766 7 6 0 0.339825 -0.982495 -0.504712 8 1 0 0.258305 -1.764238 -1.265121 9 6 0 0.038978 0.419417 -1.030995 10 1 0 0.174672 0.451710 -2.110280 11 1 0 -1.672715 1.785780 -1.125469 12 1 0 -0.510729 -2.262393 1.037204 13 6 0 -1.233325 1.131231 0.927087 14 1 0 -0.340783 1.766503 1.040002 15 1 0 -2.057686 1.662219 1.394169 16 6 0 -1.042270 -0.243400 1.590162 17 1 0 -0.281782 -0.158592 2.365995 18 1 0 -1.986618 -0.556556 2.039071 19 6 0 1.776324 -0.855348 -0.026024 20 6 0 1.115512 1.283107 -0.367052 21 8 0 2.157523 0.497265 0.194466 22 8 0 2.600381 -1.771670 0.039202 23 8 0 0.935157 2.444708 0.022854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3131566 0.9079444 0.6783448 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 432.2051267143 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= 11.674331 Diff= 0.734D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -1.728279 Diff=-0.134D+02 RMSDP= 0.534D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -2.662631 Diff=-0.934D+00 RMSDP= 0.256D-02. It= 4 PL= 0.463D-02 DiagD=F ESCF= -2.814613 Diff=-0.152D+00 RMSDP= 0.356D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -2.774188 Diff= 0.404D-01 RMSDP= 0.178D-03. It= 6 PL= 0.120D-02 DiagD=F ESCF= -2.774932 Diff=-0.744D-03 RMSDP= 0.222D-03. It= 7 PL= 0.422D-03 DiagD=F ESCF= -2.775652 Diff=-0.721D-03 RMSDP= 0.226D-04. It= 8 PL= 0.301D-03 DiagD=F ESCF= -2.775278 Diff= 0.375D-03 RMSDP= 0.151D-04. It= 9 PL= 0.204D-03 DiagD=F ESCF= -2.775282 Diff=-0.479D-05 RMSDP= 0.309D-04. It= 10 PL= 0.152D-04 DiagD=F ESCF= -2.775294 Diff=-0.118D-04 RMSDP= 0.157D-05. It= 11 PL= 0.133D-04 DiagD=F ESCF= -2.775286 Diff= 0.770D-05 RMSDP= 0.878D-06. It= 12 PL= 0.872D-05 DiagD=F ESCF= -2.775286 Diff=-0.172D-07 RMSDP= 0.125D-05. It= 13 PL= 0.252D-05 DiagD=F ESCF= -2.775286 Diff=-0.211D-07 RMSDP= 0.141D-06. It= 14 PL= 0.171D-05 DiagD=F ESCF= -2.775286 Diff= 0.115D-07 RMSDP= 0.899D-07. Energy= -0.101991895710 NIter= 15. Dipole moment= -1.570378 -0.481186 -0.604103 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012299467 0.004477864 0.010782818 2 6 0.007852033 0.009514928 -0.021078353 3 6 -0.013822625 -0.001132872 0.005567535 4 6 -0.004969691 -0.009012349 0.030506817 5 1 -0.010845682 0.006151709 -0.000228507 6 1 0.007446246 -0.005312171 -0.008186624 7 6 0.014024555 0.016849637 0.019610433 8 1 -0.007430566 -0.020007395 -0.005819702 9 6 0.007172509 0.011194633 -0.003619483 10 1 0.007594450 -0.013834637 -0.014142722 11 1 0.017297915 -0.000578016 -0.006033506 12 1 -0.017913197 -0.001192990 0.006152252 13 6 -0.029371094 -0.008559688 -0.010943666 14 1 -0.004301817 0.031575246 0.008010424 15 1 0.005750765 0.015707274 -0.013249966 16 6 0.014689024 -0.026428169 -0.011862076 17 1 -0.004564878 -0.000960367 0.018088906 18 1 -0.008288459 0.018897776 -0.006360910 19 6 -0.019379107 -0.014517700 0.008572977 20 6 0.003256384 0.030761637 0.002482162 21 8 -0.006424364 -0.006457762 -0.030525676 22 8 0.032538355 0.021401468 -0.002156673 23 8 -0.002610224 -0.058538056 0.024433540 ------------------------------------------------------------------- Cartesian Forces: Max 0.058538056 RMS 0.016057103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040936440 RMS 0.011048422 Search for a local minimum. Step number 2 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2920361E-01 0.5444453E-01 0.5363921 Update second derivatives using D2CorL and points 1 2 Trust test= 8.04D-01 RLast= 6.67D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.874 Quartic linear search produced a step of 0.63639. Iteration 1 RMS(Cart)= 0.04082394 RMS(Int)= 0.00388906 Iteration 2 RMS(Cart)= 0.00189027 RMS(Int)= 0.00360269 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00360269 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00360269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90336 -0.01674 -0.02911 0.00000 -0.02920 2.87416 R2 2.55134 -0.00152 -0.00244 0.00000 -0.00190 2.54944 R3 2.04041 0.00823 0.01171 0.00000 0.01171 2.05211 R4 2.88044 0.00699 0.02307 0.00000 0.02250 2.90294 R5 2.05976 0.01879 0.02402 0.00000 0.02402 2.08378 R6 2.93021 -0.00543 -0.00389 0.00000 -0.00422 2.92599 R7 2.86725 -0.01206 -0.01409 0.00000 -0.01354 2.85372 R8 2.97240 -0.01028 0.00577 0.00000 0.00542 2.97781 R9 2.05883 0.01818 0.02343 0.00000 0.02343 2.08226 R10 2.90213 0.00167 0.01457 0.00000 0.01390 2.91603 R11 2.04195 0.00761 0.01269 0.00000 0.01269 2.05464 R12 2.06663 0.02030 0.02840 0.00000 0.02840 2.09503 R13 2.88630 0.01287 0.02195 0.00000 0.02081 2.90710 R14 2.87141 -0.00542 -0.01726 0.00000 -0.02033 2.85108 R15 2.05651 0.02025 0.02196 0.00000 0.02196 2.07848 R16 2.89425 -0.00482 0.00206 0.00000 0.00325 2.89750 R17 2.08123 0.02597 0.03769 0.00000 0.03853 2.11976 R18 2.05250 0.02023 0.01940 0.00000 0.01940 2.07190 R19 2.90661 -0.00114 -0.00588 0.00000 -0.00643 2.90018 R20 3.33930 0.04094 0.19188 0.00000 0.19311 3.53241 R21 2.05924 0.01775 0.02369 0.00000 0.02369 2.08293 R22 2.06264 0.02101 0.02586 0.00000 0.02586 2.08850 R23 2.68813 -0.02788 -0.03850 0.00000 -0.03852 2.64961 R24 2.33209 -0.03423 -0.02924 0.00000 -0.02924 2.30285 R25 2.68490 -0.02552 -0.03756 0.00000 -0.03499 2.64991 R26 2.34042 -0.03362 -0.02394 0.00000 -0.02387 2.31655 A1 1.97899 -0.00210 -0.00076 0.00000 -0.00338 1.97561 A2 2.13299 -0.00420 -0.01202 0.00000 -0.01176 2.12123 A3 2.16860 0.00648 0.01114 0.00000 0.01135 2.17995 A4 1.78477 -0.00302 0.01243 0.00000 0.01230 1.79707 A5 1.96290 0.00073 -0.00015 0.00000 0.00081 1.96371 A6 1.83412 -0.00243 -0.00682 0.00000 -0.00624 1.82788 A7 1.94923 0.00099 -0.00303 0.00000 -0.00323 1.94600 A8 2.03520 0.00174 -0.00556 0.00000 -0.00689 2.02831 A9 1.89357 0.00154 0.00325 0.00000 0.00347 1.89704 A10 1.93757 -0.00820 -0.02348 0.00000 -0.02306 1.91451 A11 1.93367 0.00558 -0.00479 0.00000 -0.00512 1.92855 A12 1.90546 -0.00672 -0.01381 0.00000 -0.01265 1.89280 A13 1.91133 -0.00069 -0.00535 0.00000 -0.00672 1.90461 A14 1.80622 0.00819 0.04533 0.00000 0.04453 1.85075 A15 1.96622 0.00159 0.00533 0.00000 0.00448 1.97070 A16 1.96595 0.01071 0.02096 0.00000 0.01858 1.98453 A17 2.16548 0.00062 -0.00584 0.00000 -0.00652 2.15896 A18 2.14755 -0.01120 -0.01778 0.00000 -0.01835 2.12920 A19 1.82982 0.00486 0.01713 0.00000 0.01660 1.84642 A20 1.87671 -0.00311 0.01014 0.00000 0.01109 1.88781 A21 2.06013 0.00025 -0.01422 0.00000 -0.01485 2.04528 A22 1.98433 0.00018 -0.00616 0.00000 -0.00613 1.97820 A23 1.92766 -0.00336 -0.01515 0.00000 -0.01272 1.91493 A24 1.79052 0.00096 0.00762 0.00000 0.00507 1.79559 A25 1.93070 0.00219 -0.01443 0.00000 -0.01679 1.91390 A26 1.97046 -0.00507 -0.00909 0.00000 -0.00762 1.96284 A27 1.92781 0.00557 0.04001 0.00000 0.03853 1.96634 A28 1.92240 0.00346 0.00792 0.00000 0.00801 1.93041 A29 1.80265 -0.01082 0.00484 0.00000 0.00421 1.80686 A30 1.90239 0.00438 -0.02806 0.00000 -0.02513 1.87726 A31 1.85274 0.00343 0.01797 0.00000 0.01768 1.87042 A32 2.00533 -0.00987 -0.00862 0.00000 -0.00853 1.99680 A33 1.86774 -0.00129 -0.00023 0.00000 -0.00177 1.86597 A34 1.86399 0.00458 -0.02811 0.00000 -0.02772 1.83627 A35 1.95050 0.00107 0.00294 0.00000 0.00444 1.95494 A36 1.92389 0.00215 0.01641 0.00000 0.01624 1.94013 A37 1.93121 0.00605 0.01348 0.00000 0.01161 1.94282 A38 1.98594 -0.00650 -0.01226 0.00000 -0.01198 1.97396 A39 1.82989 0.00497 0.01034 0.00000 0.01056 1.84044 A40 1.90081 0.00174 0.00474 0.00000 0.00576 1.90658 A41 1.90312 0.00043 -0.01485 0.00000 -0.01464 1.88848 A42 1.91061 -0.00663 -0.00217 0.00000 -0.00195 1.90866 A43 1.96248 -0.00463 -0.00512 0.00000 -0.00841 1.95407 A44 2.19666 0.02301 0.02587 0.00000 0.02451 2.22117 A45 2.11636 -0.01822 -0.02541 0.00000 -0.02588 2.09048 A46 1.95511 0.00152 -0.00489 0.00000 -0.01681 1.93830 A47 2.16884 0.02156 0.00570 0.00000 -0.01897 2.14988 A48 2.09571 -0.01978 -0.04097 0.00000 -0.05926 2.03646 A49 1.84225 0.01442 0.03373 0.00000 0.03817 1.88043 D1 -1.23431 0.00334 0.05349 0.00000 0.05303 -1.18128 D2 2.95564 0.00362 0.04975 0.00000 0.04899 3.00464 D3 1.83285 0.00617 0.01158 0.00000 0.01188 1.84473 D4 0.19544 -0.00469 -0.06575 0.00000 -0.06634 0.12910 D5 -2.85012 -0.00550 -0.01004 0.00000 -0.00957 -2.85969 D6 -2.86996 -0.00705 -0.02271 0.00000 -0.02240 -2.89236 D7 -0.95256 -0.00122 -0.02327 0.00000 -0.02526 -0.97782 D8 1.16467 0.00001 -0.01679 0.00000 -0.01763 1.14704 D9 1.15020 -0.00165 -0.01763 0.00000 -0.01861 1.13159 D10 -1.12940 0.00263 0.01993 0.00000 0.02064 -1.10877 D11 3.00711 0.00046 0.01216 0.00000 0.01300 3.02012 D12 0.83230 -0.00179 0.02791 0.00000 0.02820 0.86050 D13 0.82309 0.00648 0.07068 0.00000 0.07123 0.89433 D14 -2.41339 0.00802 0.01569 0.00000 0.01625 -2.39714 D15 2.95080 0.00382 0.04322 0.00000 0.04409 2.99489 D16 -0.79967 0.00184 -0.03303 0.00000 -0.03117 -0.83084 D17 1.36359 0.00431 -0.04080 0.00000 -0.03879 1.32480 D18 -2.94036 0.00075 -0.00642 0.00000 -0.00553 -2.94589 D19 2.93288 0.00000 0.03987 0.00000 0.03925 2.97213 D20 -1.29457 0.00237 0.01229 0.00000 0.01185 -1.28272 D21 0.86842 0.00826 0.04906 0.00000 0.04866 0.91708 D22 -0.20959 0.00136 0.02680 0.00000 0.02695 -0.18264 D23 -2.40020 0.00381 0.04325 0.00000 0.04298 -2.35723 D24 1.80784 0.00544 0.05076 0.00000 0.05104 1.85888 D25 -1.71637 -0.00261 -0.04820 0.00000 -0.04881 -1.76517 D26 1.55767 -0.00223 0.01807 0.00000 0.02126 1.57893 D27 2.46288 -0.00658 -0.04773 0.00000 -0.04979 2.41309 D28 2.31376 -0.00068 -0.10027 0.00000 -0.09725 2.21651 D29 -0.45044 -0.00514 0.12095 0.00000 0.12312 -0.32732 D30 0.24881 0.00012 -0.10396 0.00000 -0.09853 0.15029 D31 0.24236 -0.00555 -0.05338 0.00000 -0.05289 0.18947 D32 2.43766 -0.00839 -0.05639 0.00000 -0.05593 2.38172 D33 -1.77891 -0.00948 -0.07626 0.00000 -0.07554 -1.85444 D34 -0.19277 0.00531 -0.02591 0.00000 -0.02417 -0.21694 D35 2.82329 0.00844 -0.08778 0.00000 -0.08413 2.73917 D36 -0.04231 -0.00458 0.07798 0.00000 0.07599 0.03367 D37 2.73966 0.00948 -0.13193 0.00000 -0.11966 2.62000 Item Value Threshold Converged? Maximum Force 0.040936 0.000450 NO RMS Force 0.011048 0.000300 NO Maximum Displacement 0.204153 0.001800 NO RMS Displacement 0.040771 0.001200 NO Predicted change in Energy=-1.080052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002858 0.057430 0.019668 2 6 0 -0.015832 0.013643 1.539865 3 6 0 2.341293 0.005586 0.537077 4 6 0 1.247108 0.146911 -0.494066 5 1 0 -0.901361 -0.087721 -0.563913 6 1 0 1.456583 0.440520 -1.519768 7 6 0 0.630701 -1.344087 1.853517 8 1 0 0.026333 -2.098617 1.310832 9 6 0 2.098182 -1.293876 1.394639 10 1 0 2.365452 -2.212067 0.851286 11 1 0 3.326072 -0.063836 0.047652 12 1 0 -1.036610 0.079887 1.951630 13 6 0 2.241420 1.190406 1.520630 14 1 0 2.938444 0.973382 2.372297 15 1 0 2.578574 2.149575 1.110245 16 6 0 0.778995 1.267553 1.979640 17 1 0 0.748509 1.439152 3.068015 18 1 0 0.298808 2.117309 1.461204 19 6 0 0.745836 -1.733491 3.306571 20 6 0 2.885394 -1.289241 2.710413 21 8 0 2.040218 -1.526040 3.804018 22 8 0 -0.065030 -2.355662 3.970211 23 8 0 3.854074 -0.564992 2.910076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520942 0.000000 3 C 2.395553 2.561579 0.000000 4 C 1.349106 2.397843 1.510122 0.000000 5 H 1.085932 2.284802 3.425740 2.162372 0.000000 6 H 2.151729 3.422219 2.280897 1.087268 2.598576 7 C 2.391953 1.536168 2.545733 2.848539 3.125642 8 H 2.513203 2.125059 3.222640 3.128952 2.901549 9 C 2.847272 2.489930 1.575791 2.523371 3.779947 10 H 3.379948 3.331431 2.239932 2.936910 4.145805 11 H 3.325543 3.660741 1.101883 2.158695 4.271507 12 H 2.193964 1.102691 3.662882 3.346833 2.524746 13 C 2.923642 2.545648 1.543098 2.477204 3.981960 14 H 3.871886 3.215865 2.158994 3.429243 4.948876 15 H 3.492956 3.387878 2.231930 2.890896 4.462987 16 C 2.430695 1.548368 2.472716 2.755756 3.336170 17 H 3.428931 2.225205 3.316281 3.821898 4.271336 18 H 2.531544 2.128520 3.079794 2.933398 3.225471 19 C 3.816169 2.598820 3.638677 4.269898 4.516909 20 C 4.166850 3.388923 2.587665 3.874945 5.148240 21 O 4.580340 3.424084 3.620695 4.679884 5.458981 22 O 4.629732 3.394497 4.811683 5.283403 5.138219 23 O 4.855278 4.145897 2.871444 4.346407 5.908515 6 7 8 9 10 6 H 0.000000 7 C 3.904607 0.000000 8 H 4.062650 1.108640 0.000000 9 C 3.451601 1.538373 2.224228 0.000000 10 H 3.672078 2.183396 2.386531 1.099882 0.000000 11 H 2.491219 3.487867 4.077282 2.198883 2.486667 12 H 4.289134 2.194824 2.507259 3.467619 4.247097 13 C 3.228362 3.021404 3.970931 2.491595 3.469903 14 H 4.198575 3.311416 4.363975 2.608125 3.576154 15 H 3.331171 4.068456 4.959970 3.488411 4.374517 16 C 3.659094 2.618886 3.513532 2.939966 3.987202 17 H 4.748304 3.038964 4.015599 3.477246 4.567251 18 H 3.610853 3.499332 4.227397 3.857248 4.835960 19 C 5.340883 1.508727 2.152667 2.382768 2.980036 20 C 4.788319 2.412659 3.284532 1.533292 2.139696 21 O 5.705321 2.413359 3.255696 2.421232 3.048776 22 O 6.346166 2.446982 2.673335 3.527102 3.956710 23 O 5.136393 3.480436 4.422803 2.431249 3.027782 11 12 13 14 15 11 H 0.000000 12 H 4.762224 0.000000 13 C 2.217940 3.487763 0.000000 14 H 2.574889 4.095894 1.121730 0.000000 15 H 2.566524 4.249834 1.096401 1.762304 0.000000 16 C 3.463059 2.169736 1.534708 2.214483 2.184558 17 H 4.245632 2.506106 2.164499 2.344521 2.772490 18 H 3.989969 2.484945 2.153235 3.017671 2.306847 19 C 4.479499 2.881201 3.738385 3.606599 4.822964 20 C 2.964137 4.222840 2.824700 2.288361 3.805277 21 O 4.231046 3.934109 3.554352 3.017241 4.588724 22 O 5.669084 3.309160 4.888226 4.759908 5.955268 23 O 2.953542 5.025263 2.759100 1.869272 3.497880 16 17 18 19 20 16 C 0.000000 17 H 1.102241 0.000000 18 H 1.105188 1.801102 0.000000 19 C 3.281480 3.181600 4.293469 0.000000 20 C 3.392365 3.484004 4.455955 2.265054 0.000000 21 O 3.566960 3.317013 4.668542 1.402111 1.402273 22 O 4.219294 3.984522 5.141495 1.218614 3.380732 23 O 3.698654 3.699469 4.683362 3.344209 1.225863 21 22 23 21 O 0.000000 22 O 2.268912 0.000000 23 O 2.238932 4.437314 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 -2.027911 -1.366577 -0.360911 2 6 0 -0.771396 -1.328682 0.495242 3 6 0 -1.367158 0.927263 -0.561861 4 6 0 -2.383919 -0.155107 -0.835977 5 1 0 -2.498952 -2.305240 -0.637102 6 1 0 -3.366569 0.067711 -1.244513 7 6 0 0.326160 -0.973158 -0.519049 8 1 0 0.267598 -1.747112 -1.310660 9 6 0 0.057499 0.450213 -1.037147 10 1 0 0.171704 0.492210 -2.130277 11 1 0 -1.635031 1.852671 -1.096660 12 1 0 -0.567919 -2.293250 0.989338 13 6 0 -1.263358 1.124390 0.965069 14 1 0 -0.384262 1.795237 1.153303 15 1 0 -2.120161 1.640041 1.414612 16 6 0 -1.067749 -0.266924 1.582573 17 1 0 -0.287008 -0.213279 2.358782 18 1 0 -2.022745 -0.577046 2.044360 19 6 0 1.740081 -0.881111 -0.000771 20 6 0 1.193010 1.276274 -0.421337 21 8 0 2.140488 0.447954 0.197161 22 8 0 2.564706 -1.776505 0.056508 23 8 0 1.023779 2.384622 0.074310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3234353 0.9034521 0.6828263 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 432.3381448202 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= 11.253048 Diff= 0.692D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -2.080403 Diff=-0.133D+02 RMSDP= 0.523D-02. It= 3 PL= 0.161D-01 DiagD=F ESCF= -2.994499 Diff=-0.914D+00 RMSDP= 0.246D-02. It= 4 PL= 0.424D-02 DiagD=F ESCF= -3.137339 Diff=-0.143D+00 RMSDP= 0.302D-03. It= 5 PL= 0.144D-02 DiagD=F ESCF= -3.097757 Diff= 0.396D-01 RMSDP= 0.145D-03. It= 6 PL= 0.105D-02 DiagD=F ESCF= -3.098256 Diff=-0.500D-03 RMSDP= 0.172D-03. It= 7 PL= 0.403D-03 DiagD=F ESCF= -3.098693 Diff=-0.437D-03 RMSDP= 0.200D-04. It= 8 PL= 0.285D-03 DiagD=F ESCF= -3.098476 Diff= 0.218D-03 RMSDP= 0.136D-04. It= 9 PL= 0.196D-03 DiagD=F ESCF= -3.098480 Diff=-0.381D-05 RMSDP= 0.289D-04. It= 10 PL= 0.109D-04 DiagD=F ESCF= -3.098490 Diff=-0.101D-04 RMSDP= 0.129D-05. It= 11 PL= 0.114D-04 DiagD=F ESCF= -3.098483 Diff= 0.667D-05 RMSDP= 0.731D-06. It= 12 PL= 0.768D-05 DiagD=F ESCF= -3.098483 Diff=-0.118D-07 RMSDP= 0.106D-05. It= 13 PL= 0.232D-05 DiagD=F ESCF= -3.098483 Diff=-0.151D-07 RMSDP= 0.123D-06. It= 14 PL= 0.159D-05 DiagD=F ESCF= -3.098483 Diff= 0.830D-08 RMSDP= 0.795D-07. Energy= -0.113869385174 NIter= 15. Dipole moment= -1.602001 -0.430046 -0.647265 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008509497 -0.004282299 0.003509921 2 6 0.005500790 0.004418677 -0.010868293 3 6 -0.004647841 -0.004158360 0.009125064 4 6 -0.005471829 0.000343395 0.018452082 5 1 -0.006293267 0.007482624 0.000270537 6 1 0.005804796 -0.007365992 -0.004864061 7 6 0.008449927 0.019656370 0.006379459 8 1 -0.001994682 -0.010434058 -0.002247387 9 6 0.003648845 0.002552423 -0.009209852 10 1 0.002855833 -0.006526115 -0.012255377 11 1 0.010122779 0.000868864 -0.001217061 12 1 -0.009296833 -0.002133260 0.003648412 13 6 -0.013799685 -0.018785516 -0.001168867 14 1 -0.007707378 0.018380799 -0.000044866 15 1 0.001584063 0.008779112 -0.011409821 16 6 0.011590350 -0.015484802 -0.005973472 17 1 -0.003604874 -0.001942921 0.009210977 18 1 -0.005665868 0.010986735 -0.001145206 19 6 -0.005501644 -0.010054287 -0.010581654 20 6 -0.023808540 0.054581809 -0.013440053 21 8 0.001176654 -0.014309641 -0.001300273 22 8 0.003783902 0.006145370 0.015163223 23 8 0.024765004 -0.038718927 0.019966565 ------------------------------------------------------------------- Cartesian Forces: Max 0.054581809 RMS 0.012562954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028177099 RMS 0.007368183 Search for a local minimum. Step number 3 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2258090E-02 0.1063378E-01 0.2123507 Update second derivatives using D2CorL and points 2 3 RFO step: Lambda= 8.60511922D-03. Quartic linear search produced a step of 0.05556. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.07794178 RMS(Int)= 0.02839681 Iteration 2 RMS(Cart)= 0.03015112 RMS(Int)= 0.00623613 Iteration 3 RMS(Cart)= 0.00161902 RMS(Int)= 0.00597015 Iteration 4 RMS(Cart)= 0.00000536 RMS(Int)= 0.00597015 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00597015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87416 -0.00693 -0.00162 -0.02668 -0.02778 2.84638 R2 2.54944 -0.00007 -0.00011 -0.00410 -0.00356 2.54588 R3 2.05211 0.00409 0.00065 0.01305 0.01370 2.06581 R4 2.90294 -0.00378 0.00125 0.01468 0.01741 2.92035 R5 2.08378 0.00984 0.00133 0.02951 0.03085 2.11463 R6 2.92599 -0.00857 -0.00023 -0.00866 -0.00919 2.91680 R7 2.85372 -0.00668 -0.00075 -0.02621 -0.02702 2.82669 R8 2.97781 -0.02096 0.00030 -0.04660 -0.04713 2.93068 R9 2.08226 0.00953 0.00130 0.02853 0.02984 2.11209 R10 2.91603 -0.00761 0.00077 -0.00892 -0.00795 2.90808 R11 2.05464 0.00372 0.00071 0.01304 0.01375 2.06839 R12 2.09503 0.00929 0.00158 0.03073 0.03231 2.12734 R13 2.90710 0.00632 0.00116 0.02602 0.02538 2.93248 R14 2.85108 0.00408 -0.00113 0.01952 0.01594 2.86702 R15 2.07848 0.01220 0.00122 0.03313 0.03435 2.11282 R16 2.89750 -0.00182 0.00018 -0.01456 -0.01112 2.88638 R17 2.11976 0.00679 0.00214 0.04968 0.05139 2.17115 R18 2.07190 0.01244 0.00108 0.03188 0.03296 2.10485 R19 2.90018 -0.00352 -0.00036 -0.00187 -0.00292 2.89726 R20 3.53241 0.02225 0.01073 0.36872 0.37875 3.91116 R21 2.08293 0.00889 0.00132 0.02685 0.02817 2.11110 R22 2.08850 0.01145 0.00144 0.03541 0.03685 2.12535 R23 2.64961 -0.00593 -0.00214 -0.02267 -0.02553 2.62407 R24 2.30285 0.00260 -0.00162 -0.00968 -0.01130 2.29154 R25 2.64991 -0.00276 -0.00194 -0.02618 -0.02592 2.62399 R26 2.31655 0.00111 -0.00133 -0.00824 -0.00951 2.30704 A1 1.97561 -0.00173 -0.00019 0.00105 -0.00018 1.97543 A2 2.12123 -0.00214 -0.00065 -0.01287 -0.01620 2.10503 A3 2.17995 0.00442 0.00063 0.02480 0.02277 2.20272 A4 1.79707 -0.00154 0.00068 -0.00222 -0.00186 1.79522 A5 1.96371 0.00130 0.00005 0.00624 0.00657 1.97028 A6 1.82788 0.00244 -0.00035 0.00657 0.00517 1.83305 A7 1.94600 -0.00046 -0.00018 -0.00242 -0.00327 1.94273 A8 2.02831 -0.00350 -0.00038 -0.02636 -0.02549 2.00283 A9 1.89704 0.00187 0.00019 0.01801 0.01836 1.91541 A10 1.91451 -0.00451 -0.00128 -0.02536 -0.02671 1.88780 A11 1.92855 0.00533 -0.00028 0.02085 0.02096 1.94951 A12 1.89280 -0.00129 -0.00070 -0.01747 -0.01868 1.87413 A13 1.90461 0.00086 -0.00037 0.00245 0.00229 1.90690 A14 1.85075 -0.00268 0.00247 0.02400 0.02634 1.87710 A15 1.97070 0.00172 0.00025 -0.00561 -0.00524 1.96546 A16 1.98453 0.00561 0.00103 0.02754 0.02722 2.01175 A17 2.15896 0.00270 -0.00036 0.01811 0.01556 2.17452 A18 2.12920 -0.00741 -0.00102 -0.02973 -0.03304 2.09615 A19 1.84642 0.00364 0.00092 0.02971 0.03129 1.87771 A20 1.88781 -0.00352 0.00062 -0.00416 -0.00539 1.88242 A21 2.04528 -0.00025 -0.00082 0.01234 0.01350 2.05879 A22 1.97820 -0.00072 -0.00034 -0.01120 -0.01027 1.96793 A23 1.91493 -0.00144 -0.00071 -0.03916 -0.03882 1.87611 A24 1.79559 0.00201 0.00028 0.01073 0.00765 1.80325 A25 1.91390 0.00600 -0.00093 0.01159 0.01205 1.92595 A26 1.96284 -0.00604 -0.00042 -0.00818 -0.01023 1.95261 A27 1.96634 -0.00366 0.00214 -0.02813 -0.02815 1.93819 A28 1.93041 0.00111 0.00044 0.02674 0.02604 1.95645 A29 1.80686 -0.00429 0.00023 -0.05601 -0.05046 1.75641 A30 1.87726 0.00710 -0.00140 0.05174 0.04826 1.92553 A31 1.87042 0.00172 0.00098 0.00752 0.00878 1.87921 A32 1.99680 -0.01075 -0.00047 -0.04480 -0.04505 1.95175 A33 1.86597 0.00441 -0.00010 0.01222 0.01025 1.87622 A34 1.83627 0.00675 -0.00154 -0.00111 -0.00271 1.83355 A35 1.95494 -0.00087 0.00025 0.02439 0.02438 1.97931 A36 1.94013 -0.00138 0.00090 0.00264 0.00404 1.94417 A37 1.94282 0.00058 0.00064 0.01439 0.01352 1.95634 A38 1.97396 -0.00551 -0.00067 -0.02754 -0.02758 1.94638 A39 1.84044 0.00422 0.00059 0.01570 0.01636 1.85681 A40 1.90658 0.00335 0.00032 0.01657 0.01739 1.92397 A41 1.88848 0.00360 -0.00081 -0.00355 -0.00429 1.88419 A42 1.90866 -0.00606 -0.00011 -0.01579 -0.01583 1.89283 A43 1.95407 -0.00368 -0.00047 0.00672 -0.00387 1.95019 A44 2.22117 0.01758 0.00136 0.07084 0.06238 2.28356 A45 2.09048 -0.01314 -0.00144 -0.03189 -0.04246 2.04802 A46 1.93830 0.00156 -0.00093 0.05143 0.02494 1.96324 A47 2.14988 0.02483 -0.00105 0.13597 0.10127 2.25115 A48 2.03646 -0.00829 -0.00329 0.06238 0.02289 2.05935 A49 1.88043 0.00513 0.00212 -0.01246 -0.00459 1.87583 D1 -1.18128 0.00224 0.00295 0.05430 0.05548 -1.12580 D2 3.00464 0.00307 0.00272 0.05539 0.05721 3.06184 D3 1.84473 0.00754 0.00066 0.17303 0.17089 2.01562 D4 0.12910 -0.00161 -0.00369 -0.06459 -0.06892 0.06018 D5 -2.85969 -0.00752 -0.00053 -0.17701 -0.17962 -3.03932 D6 -2.89236 -0.00659 -0.00124 -0.18500 -0.18887 -3.08122 D7 -0.97782 -0.00098 -0.00140 -0.00661 -0.00834 -0.98616 D8 1.14704 -0.00167 -0.00098 -0.00541 -0.00575 1.14129 D9 1.13159 -0.00058 -0.00103 -0.00175 -0.00330 1.12830 D10 -1.10877 0.00339 0.00115 0.06990 0.07085 -1.03792 D11 3.02012 0.00265 0.00072 0.05759 0.05843 3.07855 D12 0.86050 0.00136 0.00157 0.05844 0.05947 0.91997 D13 0.89433 0.00092 0.00396 0.04934 0.05319 0.94752 D14 -2.39714 0.00768 0.00090 0.16421 0.16301 -2.23413 D15 2.99489 0.00246 0.00245 0.04930 0.05179 3.04668 D16 -0.83084 0.00114 -0.00173 0.00786 0.00692 -0.82392 D17 1.32480 0.00272 -0.00216 0.04510 0.04234 1.36714 D18 -2.94589 -0.00315 -0.00031 -0.00358 -0.00364 -2.94953 D19 2.97213 -0.00265 0.00218 0.08135 0.08330 3.05544 D20 -1.28272 0.00073 0.00066 0.05949 0.06059 -1.22213 D21 0.91708 0.00467 0.00270 0.10700 0.11022 1.02730 D22 -0.18264 0.00141 0.00150 -0.00940 -0.00877 -0.19141 D23 -2.35723 0.00412 0.00239 -0.02567 -0.02307 -2.38030 D24 1.85888 0.00320 0.00284 0.01808 0.02036 1.87924 D25 -1.76517 -0.00101 -0.00271 -0.05069 -0.05204 -1.81721 D26 1.57893 -0.00344 0.00118 -0.30744 -0.31436 1.26457 D27 2.41309 -0.00453 -0.00277 -0.06758 -0.07171 2.34137 D28 2.21651 0.00904 -0.00540 0.16858 0.16984 2.38635 D29 -0.32732 -0.01764 0.00684 -0.27064 -0.27551 -0.60283 D30 0.15029 0.00630 -0.00547 0.20265 0.19696 0.34725 D31 0.18947 -0.00161 -0.00294 -0.09296 -0.09646 0.09301 D32 2.38172 -0.00584 -0.00311 -0.10610 -0.10956 2.27216 D33 -1.85444 -0.00591 -0.00420 -0.12288 -0.12776 -1.98220 D34 -0.21694 0.00812 -0.00134 0.17610 0.17314 -0.04381 D35 2.73917 0.01426 -0.00467 0.42426 0.40955 -3.13447 D36 0.03367 -0.00879 0.00422 -0.23686 -0.23589 -0.20221 D37 2.62000 0.02818 -0.00665 0.19905 0.18532 2.80532 Item Value Threshold Converged? Maximum Force 0.028177 0.000450 NO RMS Force 0.007368 0.000300 NO Maximum Displacement 0.331347 0.001800 NO RMS Displacement 0.088858 0.001200 NO Predicted change in Energy=-3.856684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006071 0.076018 0.026310 2 6 0 -0.028515 0.007164 1.530579 3 6 0 2.352853 0.012874 0.537507 4 6 0 1.256159 0.120821 -0.473974 5 1 0 -0.921604 0.085676 -0.551939 6 1 0 1.497301 0.265178 -1.531819 7 6 0 0.635877 -1.356081 1.827818 8 1 0 0.053566 -2.145763 1.275908 9 6 0 2.116677 -1.273302 1.371236 10 1 0 2.439057 -2.191578 0.820880 11 1 0 3.358364 -0.041635 0.052569 12 1 0 -1.067156 0.052237 1.944565 13 6 0 2.219625 1.214247 1.489944 14 1 0 3.000358 1.086974 2.323182 15 1 0 2.485828 2.172241 0.987924 16 6 0 0.776078 1.235584 2.005992 17 1 0 0.765058 1.326815 3.119354 18 1 0 0.265237 2.137659 1.569845 19 6 0 0.740758 -1.795538 3.276149 20 6 0 2.823957 -1.188841 2.722383 21 8 0 2.031613 -1.647957 3.766172 22 8 0 -0.107704 -2.184824 4.050131 23 8 0 3.886565 -0.656247 3.001022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506241 0.000000 3 C 2.402642 2.580143 0.000000 4 C 1.347223 2.383598 1.495822 0.000000 5 H 1.093182 2.267300 3.451703 2.179441 0.000000 6 H 2.165020 3.431176 2.253383 1.094543 2.616006 7 C 2.385999 1.545382 2.546949 2.804325 3.188676 8 H 2.549522 2.169490 3.239085 3.105756 3.044881 9 C 2.843263 2.503364 1.550849 2.467564 3.844031 10 H 3.419467 3.380392 2.224262 2.902255 4.285389 11 H 3.354459 3.695652 1.117671 2.173224 4.324322 12 H 2.198200 1.119014 3.698354 3.354375 2.500967 13 C 2.887492 2.552026 1.538890 2.445572 3.912835 14 H 3.906840 3.311840 2.182106 3.435078 4.964947 15 H 3.386450 3.362136 2.209847 2.803133 4.281999 16 C 2.420050 1.543504 2.477435 2.761052 3.278326 17 H 3.421619 2.212565 3.303554 3.821991 4.226541 18 H 2.588442 2.151010 3.152550 3.037558 3.181382 19 C 3.821510 2.624601 3.656414 4.242816 4.577845 20 C 4.099897 3.314728 2.537666 3.793403 5.135641 21 O 4.589278 3.461420 3.644973 4.659264 5.511175 22 O 4.616869 3.340542 4.818998 5.257722 5.195830 23 O 4.944022 4.234403 2.978070 4.427016 6.024323 6 7 8 9 10 6 H 0.000000 7 C 3.828537 0.000000 8 H 3.972448 1.125739 0.000000 9 C 3.343393 1.551802 2.242031 0.000000 10 H 3.529554 2.227877 2.428933 1.118057 0.000000 11 H 2.463326 3.505882 4.104339 2.190359 2.461236 12 H 4.325163 2.212987 2.556233 3.496077 4.311718 13 C 3.248620 3.037927 4.003410 2.492506 3.477850 14 H 4.218478 3.435793 4.497883 2.694066 3.649776 15 H 3.311069 4.071461 4.964271 3.486397 4.367265 16 C 3.738710 2.601563 3.533914 2.914554 3.989414 17 H 4.826662 2.980384 3.995412 3.412243 4.523754 18 H 3.826811 3.522804 4.298710 3.886120 4.901911 19 C 5.285401 1.517163 2.143794 2.407192 3.011546 20 C 4.687476 2.369791 3.268494 1.527409 2.183882 21 O 5.658116 2.406343 3.218989 2.425556 3.022627 22 O 6.303706 2.485639 2.779180 3.599336 4.112675 23 O 5.206174 3.526067 4.459434 2.483840 3.034062 11 12 13 14 15 11 H 0.000000 12 H 4.813906 0.000000 13 C 2.222614 3.515662 0.000000 14 H 2.560783 4.214108 1.148925 0.000000 15 H 2.556845 4.246560 1.113840 1.795956 0.000000 16 C 3.480711 2.191254 1.533163 2.251692 2.199326 17 H 4.243002 2.522239 2.187102 2.384949 2.866843 18 H 4.076626 2.502933 2.163032 3.025283 2.295833 19 C 4.507716 2.907911 3.799524 3.784549 4.901480 20 C 2.954587 4.157648 2.767482 2.317286 3.797309 21 O 4.258096 3.976340 3.661799 3.240452 4.745406 22 O 5.708536 3.218447 4.850227 4.831880 5.923473 23 O 3.057797 5.114431 2.925883 2.069698 3.743658 16 17 18 19 20 16 C 0.000000 17 H 1.117148 0.000000 18 H 1.124688 1.818864 0.000000 19 C 3.286677 3.126382 4.313657 0.000000 20 C 3.253438 3.274932 4.352126 2.239297 0.000000 21 O 3.604082 3.297242 4.719621 1.388600 1.388556 22 O 4.081515 3.736264 4.997476 1.212633 3.368906 23 O 3.774154 3.700047 4.792514 3.357049 1.220832 21 22 23 21 O 0.000000 22 O 2.223856 0.000000 23 O 2.238255 4.403562 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 -2.060645 -1.314968 -0.372381 2 6 0 -0.794901 -1.344995 0.443555 3 6 0 -1.369472 0.981887 -0.511760 4 6 0 -2.368753 -0.085233 -0.828266 5 1 0 -2.632842 -2.230119 -0.545980 6 1 0 -3.291283 0.167053 -1.360539 7 6 0 0.287664 -0.950798 -0.586430 8 1 0 0.224764 -1.679874 -1.441871 9 6 0 0.017115 0.513134 -1.024376 10 1 0 0.119827 0.647301 -2.129591 11 1 0 -1.633503 1.952739 -0.998508 12 1 0 -0.586902 -2.350976 0.887324 13 6 0 -1.284596 1.092174 1.020825 14 1 0 -0.452093 1.843478 1.270841 15 1 0 -2.210949 1.531284 1.456362 16 6 0 -1.020630 -0.314570 1.570353 17 1 0 -0.162886 -0.295240 2.285841 18 1 0 -1.940014 -0.648019 2.125750 19 6 0 1.731713 -0.915600 -0.122461 20 6 0 1.145805 1.238813 -0.294700 21 8 0 2.179407 0.385103 0.067147 22 8 0 2.499426 -1.814074 0.149276 23 8 0 1.179428 2.386885 0.119104 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3211376 0.9009451 0.6802712 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 431.6380091579 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= 11.684079 Diff= 0.735D+01 RMSDP= 0.188D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= -2.635008 Diff=-0.143D+02 RMSDP= 0.585D-02. It= 3 PL= 0.194D-01 DiagD=F ESCF= -3.727327 Diff=-0.109D+01 RMSDP= 0.309D-02. It= 4 PL= 0.546D-02 DiagD=F ESCF= -3.938581 Diff=-0.211D+00 RMSDP= 0.447D-03. It= 5 PL= 0.276D-02 DiagD=F ESCF= -3.879695 Diff= 0.589D-01 RMSDP= 0.230D-03. It= 6 PL= 0.186D-02 DiagD=F ESCF= -3.880910 Diff=-0.122D-02 RMSDP= 0.294D-03. It= 7 PL= 0.568D-03 DiagD=F ESCF= -3.882156 Diff=-0.125D-02 RMSDP= 0.280D-04. It= 8 PL= 0.384D-03 DiagD=F ESCF= -3.881503 Diff= 0.653D-03 RMSDP= 0.190D-04. It= 9 PL= 0.255D-03 DiagD=F ESCF= -3.881511 Diff=-0.778D-05 RMSDP= 0.364D-04. It= 10 PL= 0.193D-04 DiagD=F ESCF= -3.881528 Diff=-0.170D-04 RMSDP= 0.190D-05. It= 11 PL= 0.168D-04 DiagD=F ESCF= -3.881517 Diff= 0.108D-04 RMSDP= 0.113D-05. It= 12 PL= 0.119D-04 DiagD=F ESCF= -3.881517 Diff=-0.283D-07 RMSDP= 0.166D-05. It= 13 PL= 0.299D-05 DiagD=F ESCF= -3.881517 Diff=-0.373D-07 RMSDP= 0.166D-06. It= 14 PL= 0.207D-05 DiagD=F ESCF= -3.881517 Diff= 0.206D-07 RMSDP= 0.108D-06. It= 15 PL= 0.137D-05 DiagD=F ESCF= -3.881517 Diff=-0.311D-09 RMSDP= 0.193D-06. It= 16 PL= 0.161D-06 DiagD=F ESCF= -3.881517 Diff=-0.478D-09 RMSDP= 0.175D-07. Energy= -0.142645909740 NIter= 17. Dipole moment= -1.725087 -0.429575 -0.691109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002727677 0.002676590 -0.004906716 2 6 0.001307193 -0.002928484 0.002245461 3 6 0.002038822 -0.003855485 0.004054439 4 6 -0.007487353 -0.001809287 -0.005202597 5 1 0.000405956 0.001857189 0.000916695 6 1 0.001369699 -0.002462955 0.000141016 7 6 0.002392366 -0.000968037 -0.002443113 8 1 0.002753142 0.000965554 0.000357409 9 6 -0.003712977 0.007922328 0.008394036 10 1 -0.000174673 0.002367479 -0.000337548 11 1 0.000928167 0.002118901 0.001908238 12 1 0.001427777 -0.001867595 0.000272530 13 6 0.003742336 -0.010518967 0.008226259 14 1 -0.016092395 0.010015208 -0.009806872 15 1 -0.002316562 0.000103153 -0.003876776 16 6 0.005980227 -0.001276415 0.001221841 17 1 -0.000973016 -0.002117819 -0.000440244 18 1 -0.000436690 -0.000382240 0.003780731 19 6 -0.012450469 0.018188156 -0.013316328 20 6 0.012814181 0.006693340 -0.017678133 21 8 0.005850023 -0.002661848 0.003033015 22 8 -0.008320557 -0.008324944 0.012766107 23 8 0.008227128 -0.013733823 0.010690551 ------------------------------------------------------------------- Cartesian Forces: Max 0.018188156 RMS 0.006606431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016642457 RMS 0.004668920 Search for a local minimum. Step number 4 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1896354E-01 0.5862429E-01 0.3234759 Update second derivatives using D2CorL and points 3 4 Trust test= 7.46D-01 RLast= 9.75D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.41581973D-03. Quartic linear search produced a step of 0.14725. Iteration 1 RMS(Cart)= 0.08939103 RMS(Int)= 0.02001422 Iteration 2 RMS(Cart)= 0.01439285 RMS(Int)= 0.00828407 Iteration 3 RMS(Cart)= 0.00055911 RMS(Int)= 0.00825751 Iteration 4 RMS(Cart)= 0.00001663 RMS(Int)= 0.00825748 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00825748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84638 0.00475 -0.00409 0.01004 0.00657 2.85295 R2 2.54588 -0.00167 -0.00052 -0.00739 -0.00745 2.53844 R3 2.06581 -0.00081 0.00202 0.00014 0.00216 2.06797 R4 2.92035 -0.00932 0.00256 -0.02200 -0.02030 2.90004 R5 2.11463 -0.00130 0.00454 0.00223 0.00678 2.12141 R6 2.91680 -0.00681 -0.00135 -0.02377 -0.02521 2.89159 R7 2.82669 0.00594 -0.00398 0.00725 0.00304 2.82974 R8 2.93068 -0.00900 -0.00694 -0.04845 -0.05532 2.87536 R9 2.11209 -0.00010 0.00439 0.00514 0.00954 2.12163 R10 2.90808 -0.00440 -0.00117 -0.01655 -0.01733 2.89075 R11 2.06839 -0.00016 0.00202 0.00151 0.00354 2.07192 R12 2.12734 -0.00228 0.00476 0.00061 0.00536 2.13270 R13 2.93248 0.00055 0.00374 0.01063 0.01129 2.94377 R14 2.86702 -0.00301 0.00235 -0.00755 -0.00146 2.86556 R15 2.11282 -0.00183 0.00506 0.00170 0.00676 2.11958 R16 2.88638 -0.00269 -0.00164 -0.02065 -0.02726 2.85913 R17 2.17115 -0.01252 0.00757 -0.01437 -0.00673 2.16442 R18 2.10485 0.00128 0.00485 0.00933 0.01418 2.11904 R19 2.89726 -0.00693 -0.00043 -0.01767 -0.01758 2.87967 R20 3.91116 0.01067 0.05577 0.22857 0.28446 4.19563 R21 2.11110 -0.00060 0.00415 0.00330 0.00745 2.11856 R22 2.12535 -0.00157 0.00543 0.00278 0.00820 2.13355 R23 2.62407 0.01289 -0.00376 0.02641 0.02686 2.65093 R24 2.29154 0.01664 -0.00166 0.01614 0.01447 2.30602 R25 2.62399 0.00698 -0.00382 0.01001 0.00557 2.62956 R26 2.30704 0.00276 -0.00140 -0.00062 -0.00204 2.30499 A1 1.97543 -0.00043 -0.00003 0.00694 0.00553 1.98096 A2 2.10503 -0.00028 -0.00238 -0.01208 -0.01446 2.09057 A3 2.20272 0.00070 0.00335 0.00514 0.00851 2.21123 A4 1.79522 0.00260 -0.00027 0.04929 0.04761 1.84283 A5 1.97028 0.00094 0.00097 0.01050 0.01107 1.98135 A6 1.83305 0.00465 0.00076 0.03604 0.03655 1.86959 A7 1.94273 -0.00192 -0.00048 -0.02004 -0.01996 1.92277 A8 2.00283 -0.00462 -0.00375 -0.07497 -0.08178 1.92104 A9 1.91541 -0.00101 0.00270 0.00501 0.00847 1.92388 A10 1.88780 0.00215 -0.00393 -0.00217 -0.00753 1.88027 A11 1.94951 0.00207 0.00309 0.01926 0.02294 1.97245 A12 1.87413 0.00224 -0.00275 0.01984 0.01621 1.89034 A13 1.90690 0.00075 0.00034 0.01022 0.01158 1.91848 A14 1.87710 -0.00856 0.00388 -0.02991 -0.02712 1.84998 A15 1.96546 0.00101 -0.00077 -0.01860 -0.01837 1.94708 A16 2.01175 -0.00183 0.00401 -0.00542 -0.00366 2.00809 A17 2.17452 0.00246 0.00229 0.01467 0.01718 2.19169 A18 2.09615 -0.00059 -0.00487 -0.00813 -0.01277 2.08338 A19 1.87771 0.00001 0.00461 0.02962 0.03620 1.91391 A20 1.88242 -0.00016 -0.00079 0.00159 0.00037 1.88278 A21 2.05879 -0.00640 0.00199 -0.07300 -0.06658 1.99221 A22 1.96793 0.00200 -0.00151 -0.00327 -0.00962 1.95830 A23 1.87611 0.00334 -0.00572 0.02394 0.01465 1.89076 A24 1.80325 0.00142 0.00113 0.01950 0.02251 1.82576 A25 1.92595 0.00086 0.00177 0.00601 0.00896 1.93492 A26 1.95261 -0.00325 -0.00151 -0.02538 -0.02691 1.92570 A27 1.93819 -0.00257 -0.00415 -0.00354 -0.00488 1.93331 A28 1.95645 -0.00034 0.00383 -0.00004 0.00337 1.95982 A29 1.75641 0.00994 -0.00743 0.03197 0.01993 1.77633 A30 1.92553 -0.00347 0.00711 -0.00328 0.00389 1.92941 A31 1.87921 0.00107 0.00129 -0.01415 -0.01277 1.86644 A32 1.95175 -0.00522 -0.00663 -0.02680 -0.03287 1.91888 A33 1.87622 0.00514 0.00151 0.03185 0.03192 1.90814 A34 1.83355 0.00427 -0.00040 0.03715 0.03734 1.87089 A35 1.97931 -0.00308 0.00359 -0.02757 -0.02382 1.95549 A36 1.94417 -0.00245 0.00059 -0.00314 -0.00196 1.94221 A37 1.95634 -0.00241 0.00199 -0.01753 -0.01777 1.93856 A38 1.94638 -0.00213 -0.00406 -0.02840 -0.03173 1.91465 A39 1.85681 0.00264 0.00241 0.02701 0.02941 1.88621 A40 1.92397 0.00159 0.00256 -0.00041 0.00252 1.92649 A41 1.88419 0.00429 -0.00063 0.03119 0.03055 1.91474 A42 1.89283 -0.00383 -0.00233 -0.00861 -0.01095 1.88188 A43 1.95019 -0.00438 -0.00057 -0.00557 -0.04243 1.90776 A44 2.28356 0.00710 0.00919 0.04268 -0.00005 2.28350 A45 2.04802 -0.00220 -0.00625 -0.00737 -0.06038 1.98764 A46 1.96324 -0.00895 0.00367 -0.03247 -0.04346 1.91977 A47 2.25115 0.01320 0.01491 0.05666 0.06236 2.31351 A48 2.05935 -0.00397 0.00337 -0.00574 -0.01092 2.04843 A49 1.87583 0.00602 -0.00068 0.02329 0.02418 1.90001 D1 -1.12580 0.00231 0.00817 0.09210 0.10153 -1.02427 D2 3.06184 0.00252 0.00842 0.08024 0.08903 -3.13231 D3 2.01562 0.00174 0.02516 0.10531 0.13077 2.14638 D4 0.06018 -0.00214 -0.01015 -0.09763 -0.10760 -0.04742 D5 -3.03932 -0.00343 -0.02645 -0.12793 -0.15554 3.08832 D6 -3.08122 -0.00152 -0.02781 -0.11171 -0.13925 3.06271 D7 -0.98616 -0.00201 -0.00123 -0.06951 -0.06862 -1.05478 D8 1.14129 0.00030 -0.00085 -0.05543 -0.05859 1.08271 D9 1.12830 -0.00031 -0.00049 -0.03788 -0.03725 1.09105 D10 -1.03792 0.00150 0.01043 0.07478 0.08643 -0.95149 D11 3.07855 0.00283 0.00860 0.11001 0.11859 -3.08604 D12 0.91997 0.00524 0.00876 0.12001 0.12380 1.04378 D13 0.94752 -0.00062 0.00783 0.06745 0.07412 1.02163 D14 -2.23413 0.00069 0.02400 0.09687 0.11963 -2.11450 D15 3.04668 0.00298 0.00763 0.09048 0.09783 -3.13868 D16 -0.82392 0.00100 0.00102 -0.03499 -0.03385 -0.85777 D17 1.36714 -0.00120 0.00623 -0.04933 -0.04260 1.32454 D18 -2.94953 -0.00330 -0.00054 -0.06329 -0.06432 -3.01386 D19 3.05544 -0.00201 0.01227 0.01199 0.02293 3.07836 D20 -1.22213 0.00096 0.00892 0.03397 0.04286 -1.17927 D21 1.02730 -0.00132 0.01623 0.01955 0.03735 1.06465 D22 -0.19141 -0.00143 -0.00129 0.03885 0.03841 -0.15300 D23 -2.38030 0.00243 -0.00340 0.06756 0.06436 -2.31594 D24 1.87924 -0.00033 0.00300 0.07459 0.07773 1.95697 D25 -1.81721 -0.00868 -0.00766 -0.24129 -0.23926 -2.05647 D26 1.26457 0.00218 -0.04629 0.38594 0.33657 1.60114 D27 2.34137 -0.00696 -0.01056 -0.24930 -0.25224 2.08914 D28 2.38635 -0.00257 0.02501 0.04413 0.06571 2.45207 D29 -0.60283 -0.00412 -0.04057 -0.10180 -0.14818 -0.75101 D30 0.34725 -0.00774 0.02900 0.02185 0.04684 0.39408 D31 0.09301 -0.00064 -0.01420 -0.09038 -0.10579 -0.01278 D32 2.27216 -0.00398 -0.01613 -0.14055 -0.15728 2.11489 D33 -1.98220 -0.00356 -0.01881 -0.07757 -0.09646 -2.07866 D34 -0.04381 0.00654 0.02550 0.28353 0.30026 0.25646 D35 -3.13447 -0.00308 0.06031 -0.25251 -0.17124 2.97748 D36 -0.20221 0.00180 -0.03473 -0.18689 -0.21768 -0.41989 D37 2.80532 0.00489 0.02729 -0.05218 -0.03264 2.77269 Item Value Threshold Converged? Maximum Force 0.016642 0.000450 NO RMS Force 0.004669 0.000300 NO Maximum Displacement 0.408730 0.001800 NO RMS Displacement 0.093657 0.001200 NO Predicted change in Energy=-1.078640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023741 0.114449 -0.028852 2 6 0 -0.050360 0.018853 1.476011 3 6 0 2.352336 0.013651 0.534956 4 6 0 1.278560 0.077128 -0.506811 5 1 0 -0.894894 0.231265 -0.611955 6 1 0 1.557753 0.084345 -1.567058 7 6 0 0.626414 -1.309913 1.838595 8 1 0 0.071154 -2.163835 1.352603 9 6 0 2.111191 -1.232789 1.373664 10 1 0 2.428687 -2.149172 0.810193 11 1 0 3.386361 -0.013163 0.098418 12 1 0 -1.099356 0.040484 1.875222 13 6 0 2.172970 1.200792 1.482883 14 1 0 2.960896 1.091802 2.306988 15 1 0 2.389744 2.158621 0.941595 16 6 0 0.755423 1.190089 2.041979 17 1 0 0.777605 1.127791 3.161118 18 1 0 0.227538 2.147309 1.759541 19 6 0 0.705772 -1.579247 3.328764 20 6 0 2.843897 -1.140948 2.694207 21 8 0 2.052116 -1.658640 3.714680 22 8 0 -0.057658 -2.171096 4.074421 23 8 0 3.966132 -0.766053 2.990576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509716 0.000000 3 C 2.397997 2.580418 0.000000 4 C 1.343282 2.387678 1.497432 0.000000 5 H 1.094324 2.262290 3.450690 2.181448 0.000000 6 H 2.172596 3.442468 2.248293 1.096414 2.636150 7 C 2.424744 1.534637 2.535764 2.801804 3.270292 8 H 2.664817 2.189549 3.257880 3.152328 3.244880 9 C 2.852990 2.499877 1.521576 2.438307 3.888790 10 H 3.407601 3.359958 2.181602 2.830849 4.328415 11 H 3.367447 3.702680 1.122717 2.194830 4.346668 12 H 2.211858 1.122599 3.702864 3.365992 2.502848 13 C 2.843355 2.517980 1.529719 2.453868 3.839286 14 H 3.877918 3.302940 2.161679 3.431805 4.912013 15 H 3.273893 3.289120 2.183495 2.768613 4.113036 16 C 2.445547 1.530164 2.491035 2.829962 3.268983 17 H 3.430901 2.180563 3.258498 3.848188 4.223398 18 H 2.715217 2.165166 3.250673 3.244480 3.248857 19 C 3.821957 2.560928 3.613012 4.217025 4.622700 20 C 4.116352 3.347516 2.497418 3.765701 5.176122 21 O 4.612178 3.499433 3.605181 4.629500 5.565643 22 O 4.697573 3.398186 4.807182 5.275194 5.332394 23 O 5.043280 4.363736 3.040123 4.490625 6.132083 6 7 8 9 10 6 H 0.000000 7 C 3.796027 0.000000 8 H 3.973501 1.128577 0.000000 9 C 3.269401 1.557778 2.242553 0.000000 10 H 3.376159 2.238337 2.419171 1.121634 0.000000 11 H 2.475303 3.510995 4.145959 2.177108 2.446691 12 H 4.348728 2.191620 2.549951 3.490042 4.286720 13 C 3.305614 2.970187 3.969298 2.436814 3.426393 14 H 4.241700 3.381928 4.456528 2.645150 3.609371 15 H 3.359787 3.993077 4.922237 3.430151 4.309973 16 C 3.858957 2.511577 3.491744 2.855712 3.932910 17 H 4.904392 2.777468 3.821597 3.247427 4.357914 18 H 4.134194 3.481054 4.333131 3.888716 4.919967 19 C 5.240466 1.516391 2.156315 2.432622 3.104263 20 C 4.616697 2.382824 3.245660 1.512986 2.176793 21 O 5.583829 2.382002 3.123915 2.380167 2.969591 22 O 6.286720 2.491688 2.724874 3.588651 4.103361 23 O 5.224509 3.574431 4.450574 2.504606 3.005133 11 12 13 14 15 11 H 0.000000 12 H 4.825098 0.000000 13 C 2.205164 3.494046 0.000000 14 H 2.505943 4.216318 1.145363 0.000000 15 H 2.533938 4.187120 1.121347 1.824449 0.000000 16 C 3.485267 2.188516 1.523858 2.223512 2.195428 17 H 4.181808 2.521655 2.183769 2.344695 2.930509 18 H 4.171947 2.492537 2.181087 2.980779 2.311774 19 C 4.480325 2.827508 3.645349 3.641994 4.744048 20 C 2.881716 4.197114 2.720514 2.269097 3.763649 21 O 4.191081 4.025221 3.629308 3.220623 4.730272 22 O 5.685644 3.288267 4.802229 4.783513 5.877995 23 O 3.044266 5.249160 3.058930 2.220229 3.903465 16 17 18 19 20 16 C 0.000000 17 H 1.121091 0.000000 18 H 1.129028 1.818353 0.000000 19 C 3.054097 2.713176 4.071657 0.000000 20 C 3.197008 3.103989 4.304831 2.272960 0.000000 21 O 3.548888 3.113681 4.651549 1.402811 1.391506 22 O 4.011170 3.523414 4.908017 1.220293 3.374199 23 O 3.877497 3.712471 4.896960 3.377218 1.219750 21 22 23 21 O 0.000000 22 O 2.200721 0.000000 23 O 2.232598 4.397698 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 -2.178710 -1.183206 -0.402382 2 6 0 -0.892334 -1.355094 0.368938 3 6 0 -1.326021 1.057813 -0.436268 4 6 0 -2.375222 0.070177 -0.843766 5 1 0 -2.855359 -2.034126 -0.527391 6 1 0 -3.216545 0.403972 -1.462541 7 6 0 0.226054 -0.941026 -0.596913 8 1 0 0.208993 -1.609106 -1.506344 9 6 0 0.010861 0.557673 -0.963334 10 1 0 0.087881 0.741036 -2.067194 11 1 0 -1.525406 2.093678 -0.820614 12 1 0 -0.723145 -2.404537 0.729871 13 6 0 -1.212454 1.036379 1.089080 14 1 0 -0.359283 1.746958 1.370206 15 1 0 -2.149911 1.445999 1.548214 16 6 0 -0.945883 -0.389804 1.555002 17 1 0 0.016994 -0.440111 2.127001 18 1 0 -1.774864 -0.726599 2.243525 19 6 0 1.616531 -0.991496 0.005969 20 6 0 1.157739 1.221771 -0.233421 21 8 0 2.170595 0.297255 0.002548 22 8 0 2.446366 -1.886012 0.024155 23 8 0 1.358948 2.374222 0.111777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3253622 0.9037959 0.6789983 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 432.4587096622 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= 11.893137 Diff= 0.756D+01 RMSDP= 0.188D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= -2.607153 Diff=-0.145D+02 RMSDP= 0.591D-02. It= 3 PL= 0.176D-01 DiagD=F ESCF= -3.718210 Diff=-0.111D+01 RMSDP= 0.307D-02. It= 4 PL= 0.486D-02 DiagD=F ESCF= -3.929156 Diff=-0.211D+00 RMSDP= 0.443D-03. It= 5 PL= 0.205D-02 DiagD=F ESCF= -3.872238 Diff= 0.569D-01 RMSDP= 0.222D-03. It= 6 PL= 0.104D-02 DiagD=F ESCF= -3.873386 Diff=-0.115D-02 RMSDP= 0.240D-03. It= 7 PL= 0.253D-03 DiagD=F ESCF= -3.874269 Diff=-0.883D-03 RMSDP= 0.333D-04. It= 8 PL= 0.181D-03 DiagD=F ESCF= -3.873903 Diff= 0.366D-03 RMSDP= 0.229D-04. 3-point extrapolation. It= 9 PL= 0.121D-03 DiagD=F ESCF= -3.873914 Diff=-0.108D-04 RMSDP= 0.476D-04. It= 10 PL= 0.481D-03 DiagD=F ESCF= -3.873921 Diff=-0.747D-05 RMSDP= 0.299D-04. It= 11 PL= 0.157D-03 DiagD=F ESCF= -3.873908 Diff= 0.135D-04 RMSDP= 0.200D-04. It= 12 PL= 0.106D-03 DiagD=F ESCF= -3.873916 Diff=-0.818D-05 RMSDP= 0.429D-04. It= 13 PL= 0.826D-05 DiagD=F ESCF= -3.873938 Diff=-0.223D-04 RMSDP= 0.103D-05. It= 14 PL= 0.537D-05 DiagD=F ESCF= -3.873923 Diff= 0.151D-04 RMSDP= 0.619D-06. It= 15 PL= 0.288D-05 DiagD=F ESCF= -3.873923 Diff=-0.874D-08 RMSDP= 0.825D-06. It= 16 PL= 0.847D-06 DiagD=F ESCF= -3.873923 Diff=-0.101D-07 RMSDP= 0.803D-07. Energy= -0.142366844910 NIter= 17. Dipole moment= -1.896321 -0.395495 -0.501521 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002080857 0.001497320 0.003894697 2 6 -0.005376106 -0.001227026 -0.003519795 3 6 0.001724558 0.001990979 -0.006172010 4 6 -0.000799938 0.000279079 -0.008161696 5 1 0.001262979 -0.001958290 0.000372317 6 1 -0.000382542 0.001779987 0.001494504 7 6 -0.004205170 0.012630585 -0.002955478 8 1 0.003243432 0.003220171 0.003044650 9 6 -0.005158669 -0.005221299 0.007810327 10 1 -0.001394033 0.000202811 0.002907820 11 1 -0.002537369 0.001639804 0.000288065 12 1 0.001933500 -0.000203335 -0.002875651 13 6 0.009257368 0.005942460 0.004943304 14 1 -0.011965924 0.010337062 -0.008265459 15 1 -0.001711830 -0.001862597 0.001395456 16 6 -0.000330821 0.008518353 0.002066546 17 1 -0.000037385 -0.000034159 -0.000982334 18 1 0.002599632 -0.004000360 0.002435226 19 6 0.010584870 -0.044927931 -0.019927753 20 6 0.011552404 -0.018280853 -0.005878824 21 8 -0.001543235 0.018833437 0.014449938 22 8 -0.007970796 0.015115055 0.008886722 23 8 0.003335933 -0.004271252 0.004749427 ------------------------------------------------------------------- Cartesian Forces: Max 0.044927931 RMS 0.008637731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022561338 RMS 0.004426529 Search for a local minimum. Step number 5 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2271330E-01 0.5117762E-01 0.4438132 Update second derivatives using D2CorL and points 4 5 Trust test=-2.59D-02 RLast= 8.91D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.50317. Iteration 1 RMS(Cart)= 0.04670197 RMS(Int)= 0.00271340 Iteration 2 RMS(Cart)= 0.00234243 RMS(Int)= 0.00193208 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00193208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00193208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85295 -0.00200 -0.00330 0.00000 -0.00342 2.84953 R2 2.53844 -0.00024 0.00375 0.00000 0.00360 2.54203 R3 2.06797 -0.00147 -0.00109 0.00000 -0.00109 2.06689 R4 2.90004 0.00391 0.01022 0.00000 0.01054 2.91058 R5 2.12141 -0.00283 -0.00341 0.00000 -0.00341 2.11800 R6 2.89159 0.00508 0.01268 0.00000 0.01266 2.90425 R7 2.82974 0.00306 -0.00153 0.00000 -0.00154 2.82819 R8 2.87536 0.01382 0.02783 0.00000 0.02792 2.90328 R9 2.12163 -0.00249 -0.00480 0.00000 -0.00480 2.11683 R10 2.89075 0.00585 0.00872 0.00000 0.00872 2.89948 R11 2.07192 -0.00153 -0.00178 0.00000 -0.00178 2.07014 R12 2.13270 -0.00534 -0.00270 0.00000 -0.00270 2.13000 R13 2.94377 -0.00080 -0.00568 0.00000 -0.00483 2.93894 R14 2.86556 0.00095 0.00073 0.00000 -0.00035 2.86522 R15 2.11958 -0.00202 -0.00340 0.00000 -0.00340 2.11618 R16 2.85913 0.00398 0.01371 0.00000 0.01520 2.87433 R17 2.16442 -0.00861 0.00339 0.00000 0.00325 2.16768 R18 2.11904 -0.00260 -0.00714 0.00000 -0.00714 2.11190 R19 2.87967 -0.00003 0.00885 0.00000 0.00864 2.88832 R20 4.19563 0.01069 -0.14313 0.00000 -0.14335 4.05228 R21 2.11856 -0.00098 -0.00375 0.00000 -0.00375 2.11481 R22 2.13355 -0.00522 -0.00413 0.00000 -0.00413 2.12943 R23 2.65093 0.00305 -0.01351 0.00000 -0.01468 2.63625 R24 2.30602 0.00309 -0.00728 0.00000 -0.00728 2.29874 R25 2.62956 0.00380 -0.00280 0.00000 -0.00253 2.62703 R26 2.30499 0.00041 0.00103 0.00000 0.00106 2.30606 A1 1.98096 0.00183 -0.00278 0.00000 -0.00244 1.97852 A2 2.09057 -0.00058 0.00728 0.00000 0.00716 2.09773 A3 2.21123 -0.00122 -0.00428 0.00000 -0.00441 2.20683 A4 1.84283 0.00171 -0.02396 0.00000 -0.02367 1.81915 A5 1.98135 -0.00327 -0.00557 0.00000 -0.00551 1.97584 A6 1.86959 -0.00015 -0.01839 0.00000 -0.01849 1.85111 A7 1.92277 0.00009 0.01004 0.00000 0.00985 1.93262 A8 1.92104 0.00132 0.04115 0.00000 0.04220 1.96324 A9 1.92388 0.00043 -0.00426 0.00000 -0.00444 1.91943 A10 1.88027 0.00260 0.00379 0.00000 0.00415 1.88442 A11 1.97245 -0.00155 -0.01154 0.00000 -0.01167 1.96077 A12 1.89034 -0.00083 -0.00816 0.00000 -0.00808 1.88225 A13 1.91848 0.00078 -0.00583 0.00000 -0.00611 1.91237 A14 1.84998 0.00083 0.01364 0.00000 0.01409 1.86407 A15 1.94708 -0.00155 0.00925 0.00000 0.00899 1.95607 A16 2.00809 -0.00251 0.00184 0.00000 0.00233 2.01042 A17 2.19169 0.00119 -0.00864 0.00000 -0.00877 2.18293 A18 2.08338 0.00132 0.00643 0.00000 0.00631 2.08969 A19 1.91391 0.00258 -0.01821 0.00000 -0.01850 1.89541 A20 1.88278 0.00192 -0.00018 0.00000 -0.00019 1.88259 A21 1.99221 0.00451 0.03350 0.00000 0.03291 2.02512 A22 1.95830 -0.00326 0.00484 0.00000 0.00596 1.96427 A23 1.89076 -0.00157 -0.00737 0.00000 -0.00660 1.88416 A24 1.82576 -0.00457 -0.01133 0.00000 -0.01228 1.81348 A25 1.93492 -0.00455 -0.00451 0.00000 -0.00481 1.93010 A26 1.92570 0.00322 0.01354 0.00000 0.01350 1.93921 A27 1.93331 -0.00043 0.00245 0.00000 0.00154 1.93485 A28 1.95982 -0.00087 -0.00170 0.00000 -0.00159 1.95823 A29 1.77633 0.00384 -0.01003 0.00000 -0.00874 1.76760 A30 1.92941 -0.00133 -0.00196 0.00000 -0.00188 1.92753 A31 1.86644 0.00138 0.00642 0.00000 0.00651 1.87295 A32 1.91888 0.00105 0.01654 0.00000 0.01641 1.93529 A33 1.90814 -0.00066 -0.01606 0.00000 -0.01577 1.89237 A34 1.87089 0.00005 -0.01879 0.00000 -0.01898 1.85191 A35 1.95549 -0.00148 0.01198 0.00000 0.01184 1.96733 A36 1.94221 -0.00022 0.00099 0.00000 0.00091 1.94312 A37 1.93856 -0.00128 0.00894 0.00000 0.00945 1.94801 A38 1.91465 0.00029 0.01597 0.00000 0.01583 1.93047 A39 1.88621 0.00169 -0.01480 0.00000 -0.01479 1.87142 A40 1.92649 -0.00024 -0.00127 0.00000 -0.00136 1.92513 A41 1.91474 0.00084 -0.01537 0.00000 -0.01537 1.89937 A42 1.88188 -0.00126 0.00551 0.00000 0.00552 1.88739 A43 1.90776 0.00722 0.02135 0.00000 0.03028 1.93804 A44 2.28350 0.00520 0.00003 0.00000 0.01219 2.29569 A45 1.98764 0.00143 0.03038 0.00000 0.04180 2.02944 A46 1.91977 0.00052 0.02187 0.00000 0.02474 1.94452 A47 2.31351 0.00097 -0.03138 0.00000 -0.03045 2.28306 A48 2.04843 -0.00077 0.00549 0.00000 0.00631 2.05474 A49 1.90001 -0.00335 -0.01217 0.00000 -0.01266 1.88735 D1 -1.02427 -0.00065 -0.05109 0.00000 -0.05156 -1.07583 D2 -3.13231 -0.00001 -0.04480 0.00000 -0.04492 3.10596 D3 2.14638 -0.00159 -0.06580 0.00000 -0.06604 2.08035 D4 -0.04742 0.00054 0.05414 0.00000 0.05405 0.00663 D5 3.08832 0.00171 0.07826 0.00000 0.07851 -3.11635 D6 3.06271 0.00157 0.07007 0.00000 0.06985 3.13256 D7 -1.05478 0.00213 0.03453 0.00000 0.03416 -1.02062 D8 1.08271 0.00091 0.02948 0.00000 0.03018 1.11288 D9 1.09105 -0.00072 0.01874 0.00000 0.01850 1.10955 D10 -0.95149 -0.00074 -0.04349 0.00000 -0.04383 -0.99532 D11 -3.08604 0.00022 -0.05967 0.00000 -0.05969 3.13746 D12 1.04378 0.00186 -0.06229 0.00000 -0.06114 0.98263 D13 1.02163 -0.00030 -0.03729 0.00000 -0.03693 0.98470 D14 -2.11450 -0.00139 -0.06019 0.00000 -0.05993 -2.17443 D15 -3.13868 0.00150 -0.04922 0.00000 -0.04912 3.09539 D16 -0.85777 0.00083 0.01703 0.00000 0.01704 -0.84073 D17 1.32454 -0.00123 0.02143 0.00000 0.02132 1.34587 D18 -3.01386 0.00058 0.03236 0.00000 0.03253 -2.98133 D19 3.07836 0.00071 -0.01154 0.00000 -0.01114 3.06722 D20 -1.17927 0.00207 -0.02157 0.00000 -0.02147 -1.20074 D21 1.06465 -0.00232 -0.01879 0.00000 -0.01913 1.04552 D22 -0.15300 -0.00086 -0.01933 0.00000 -0.01968 -0.17268 D23 -2.31594 -0.00101 -0.03238 0.00000 -0.03254 -2.34848 D24 1.95697 0.00162 -0.03911 0.00000 -0.03915 1.91782 D25 -2.05647 0.00986 0.12039 0.00000 0.11879 -1.93767 D26 1.60114 -0.02256 -0.16935 0.00000 -0.17065 1.43050 D27 2.08914 0.00465 0.12692 0.00000 0.12535 2.21448 D28 2.45207 -0.00608 -0.03306 0.00000 -0.03217 2.41990 D29 -0.75101 0.00878 0.07456 0.00000 0.07598 -0.67502 D30 0.39408 -0.00271 -0.02357 0.00000 -0.02260 0.37148 D31 -0.01278 -0.00065 0.05323 0.00000 0.05347 0.04069 D32 2.11489 -0.00131 0.07914 0.00000 0.07924 2.19413 D33 -2.07866 -0.00101 0.04854 0.00000 0.04844 -2.03022 D34 0.25646 -0.01466 -0.15108 0.00000 -0.14980 0.10665 D35 2.97748 0.01263 0.08616 0.00000 0.08210 3.05959 D36 -0.41989 0.01259 0.10953 0.00000 0.10933 -0.31056 D37 2.77269 0.00020 0.01642 0.00000 0.01844 2.79113 Item Value Threshold Converged? Maximum Force 0.022561 0.000450 NO RMS Force 0.004427 0.000300 NO Maximum Displacement 0.206829 0.001800 NO RMS Displacement 0.047076 0.001200 NO Predicted change in Energy=-5.298115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014385 0.095501 -0.002220 2 6 0 -0.040199 0.012644 1.502420 3 6 0 2.352371 0.012946 0.536334 4 6 0 1.267584 0.099415 -0.491097 5 1 0 -0.909950 0.158923 -0.583487 6 1 0 1.529115 0.176356 -1.552107 7 6 0 0.630248 -1.334255 1.831997 8 1 0 0.060526 -2.156166 1.312052 9 6 0 2.113737 -1.253917 1.372086 10 1 0 2.434212 -2.170921 0.814925 11 1 0 3.372726 -0.027962 0.075900 12 1 0 -1.084105 0.046184 1.909012 13 6 0 2.196098 1.207294 1.486756 14 1 0 2.979986 1.088675 2.315762 15 1 0 2.438679 2.165629 0.965497 16 6 0 0.765157 1.213247 2.023855 17 1 0 0.770483 1.227895 3.142853 18 1 0 0.245287 2.145710 1.663263 19 6 0 0.723574 -1.688696 3.303236 20 6 0 2.834970 -1.165067 2.708295 21 8 0 2.046698 -1.653493 3.743973 22 8 0 -0.085910 -2.178477 4.067810 23 8 0 3.930352 -0.709741 2.994618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507908 0.000000 3 C 2.400632 2.580255 0.000000 4 C 1.345185 2.385778 1.496614 0.000000 5 H 1.093749 2.264701 3.452252 2.180305 0.000000 6 H 2.168662 3.437977 2.250786 1.095473 2.624417 7 C 2.405793 1.540213 2.541534 2.803278 3.230534 8 H 2.607575 2.179478 3.249514 3.129853 3.145557 9 C 2.849022 2.502120 1.536350 2.453352 3.868212 10 H 3.414668 3.370952 2.203085 2.867253 4.308961 11 H 3.361518 3.699280 1.120178 2.183881 4.337169 12 H 2.204977 1.120795 3.700637 3.360625 2.501118 13 C 2.865834 2.535441 1.534336 2.449783 3.877179 14 H 3.892843 3.307702 2.171971 3.433572 4.939806 15 H 3.331533 3.326931 2.196741 2.786103 4.199945 16 C 2.432693 1.536861 2.484489 2.796075 3.273502 17 H 3.427169 2.196602 3.282135 3.837469 4.225183 18 H 2.651510 2.158088 3.202882 3.142241 3.213998 19 C 3.822610 2.592459 3.633773 4.229686 4.603119 20 C 4.109942 3.332827 2.517545 3.780440 5.158799 21 O 4.606869 3.486505 3.627589 4.649250 5.545587 22 O 4.663280 3.374067 4.818596 5.272985 5.270393 23 O 4.996424 4.302763 3.009229 4.460412 6.081606 6 7 8 9 10 6 H 0.000000 7 C 3.813405 0.000000 8 H 3.975025 1.127149 0.000000 9 C 3.307321 1.555220 2.243508 0.000000 10 H 3.454236 2.233546 2.425229 1.119834 0.000000 11 H 2.468006 3.508769 4.126500 2.183603 2.453414 12 H 4.338803 2.202396 2.552820 3.493529 4.300132 13 C 3.277557 3.005086 3.987988 2.465257 3.452591 14 H 4.230575 3.409675 4.478803 2.669953 3.629785 15 H 3.335093 4.033662 4.945061 3.458930 4.339165 16 C 3.800826 2.558276 3.515127 2.886238 3.962303 17 H 4.870719 2.881427 3.912511 3.331567 4.442881 18 H 3.983111 3.505256 4.320142 3.890161 4.913692 19 C 5.263237 1.516207 2.150110 2.418868 3.057861 20 C 4.653568 2.378513 3.260263 1.521028 2.181100 21 O 5.627140 2.400812 3.179906 2.406243 2.999537 22 O 6.303730 2.494886 2.759735 3.600025 4.114891 23 O 5.217644 3.554207 4.460799 2.495762 3.020686 11 12 13 14 15 11 H 0.000000 12 H 4.819663 0.000000 13 C 2.213780 3.505169 0.000000 14 H 2.533398 4.215338 1.147085 0.000000 15 H 2.544733 4.218089 1.117570 1.809989 0.000000 16 C 3.483468 2.189748 1.528432 2.237454 2.197232 17 H 4.213674 2.521568 2.185283 2.363338 2.898810 18 H 4.126190 2.497136 2.171967 3.003608 2.301791 19 C 4.493522 2.867293 3.722188 3.712181 4.823114 20 C 2.917481 4.179131 2.743795 2.292261 3.779937 21 O 4.225573 4.007233 3.647116 3.229597 4.739121 22 O 5.702826 3.256673 4.830409 4.810787 5.905011 23 O 3.048718 5.186014 2.992709 2.144373 3.822325 16 17 18 19 20 16 C 0.000000 17 H 1.119107 0.000000 18 H 1.126844 1.818626 0.000000 19 C 3.171722 2.921374 4.197730 0.000000 20 C 3.226293 3.190175 4.331258 2.255246 0.000000 21 O 3.580413 3.208188 4.691309 1.395044 1.390166 22 O 4.050415 3.632125 4.958844 1.216439 3.377399 23 O 3.828671 3.709605 4.848278 3.367050 1.220313 21 22 23 21 O 0.000000 22 O 2.220022 0.000000 23 O 2.236147 4.409001 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 -2.122757 -1.249940 -0.387730 2 6 0 -0.844610 -1.352192 0.405788 3 6 0 -1.348384 1.020750 -0.473457 4 6 0 -2.374591 -0.006714 -0.835495 5 1 0 -2.749258 -2.133844 -0.537720 6 1 0 -3.258942 0.287989 -1.410938 7 6 0 0.255032 -0.947488 -0.593841 8 1 0 0.212959 -1.646528 -1.477039 9 6 0 0.012783 0.535432 -0.995053 10 1 0 0.101356 0.694679 -2.099962 11 1 0 -1.580359 2.026288 -0.909209 12 1 0 -0.655756 -2.381030 0.808290 13 6 0 -1.246840 1.064987 1.056876 14 1 0 -0.402896 1.795240 1.322002 15 1 0 -2.177583 1.490644 1.505760 16 6 0 -0.982452 -0.352187 1.564636 17 1 0 -0.068565 -0.369120 2.210334 18 1 0 -1.859569 -0.684182 2.189314 19 6 0 1.674240 -0.953416 -0.060273 20 6 0 1.151716 1.230873 -0.265176 21 8 0 2.179016 0.343621 0.034823 22 8 0 2.476484 -1.855742 0.087833 23 8 0 1.268724 2.384525 0.115036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3211169 0.9015130 0.6785963 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 431.8245869601 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= 10.616069 Diff= 0.628D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -2.944248 Diff=-0.136D+02 RMSDP= 0.540D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= -3.904990 Diff=-0.961D+00 RMSDP= 0.263D-02. It= 4 PL= 0.482D-02 DiagD=F ESCF= -4.066213 Diff=-0.161D+00 RMSDP= 0.328D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -4.020345 Diff= 0.459D-01 RMSDP= 0.151D-03. It= 6 PL= 0.973D-03 DiagD=F ESCF= -4.020916 Diff=-0.571D-03 RMSDP= 0.159D-03. It= 7 PL= 0.147D-03 DiagD=F ESCF= -4.021323 Diff=-0.407D-03 RMSDP= 0.136D-04. It= 8 PL= 0.108D-03 DiagD=F ESCF= -4.021125 Diff= 0.197D-03 RMSDP= 0.884D-05. It= 9 PL= 0.689D-04 DiagD=F ESCF= -4.021127 Diff=-0.166D-05 RMSDP= 0.156D-04. It= 10 PL= 0.798D-05 DiagD=F ESCF= -4.021130 Diff=-0.317D-05 RMSDP= 0.965D-06. It= 11 PL= 0.673D-05 DiagD=F ESCF= -4.021128 Diff= 0.189D-05 RMSDP= 0.659D-06. It= 12 PL= 0.454D-05 DiagD=F ESCF= -4.021128 Diff=-0.930D-08 RMSDP= 0.115D-05. It= 13 PL= 0.891D-06 DiagD=F ESCF= -4.021128 Diff=-0.174D-07 RMSDP= 0.821D-07. Energy= -0.147776630526 NIter= 14. Dipole moment= -1.813915 -0.409340 -0.599305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000479748 0.001980346 -0.000360835 2 6 -0.001670145 -0.002180306 -0.000368978 3 6 0.001804711 -0.001274234 -0.000767763 4 6 -0.004160109 -0.000674521 -0.006619885 5 1 0.000914812 -0.000015701 0.000665828 6 1 0.000459626 -0.000417724 0.000940137 7 6 -0.000161885 0.006207631 -0.000791404 8 1 0.003127287 0.002110106 0.001691223 9 6 -0.004492733 0.001857091 0.008653585 10 1 -0.000795640 0.001356565 0.001333952 11 1 -0.000805170 0.001918053 0.001154773 12 1 0.001675851 -0.001067233 -0.001290355 13 6 0.006543255 -0.002673644 0.006581241 14 1 -0.013935066 0.009867930 -0.008957572 15 1 -0.002049172 -0.000950257 -0.001275315 16 6 0.002688625 0.003206866 0.001455047 17 1 -0.000514948 -0.001139647 -0.000848831 18 1 0.001055943 -0.002289007 0.003224773 19 6 -0.001887237 -0.012726714 -0.015758884 20 6 0.012186168 -0.005738308 -0.012354971 21 8 0.000025364 0.007804601 0.007319057 22 8 -0.005526413 0.003879477 0.008958261 23 8 0.005037130 -0.009041371 0.007416916 ------------------------------------------------------------------- Cartesian Forces: Max 0.015758884 RMS 0.005265094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010661090 RMS 0.002966509 Search for a local minimum. Step number 6 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 3 1 0.1913644E-03 0.1908434E-02 0.1002730 2 1 -0.5234396E-03 0.3773886E-02 0.1387004 Update second derivatives using D2CorL and points 5 4 6 RFO step: Lambda= 1.52373465D-03. Quartic linear search produced a step of 0.00247. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.08232398 RMS(Int)= 0.00461195 Iteration 2 RMS(Cart)= 0.00506054 RMS(Int)= 0.00116296 Iteration 3 RMS(Cart)= 0.00003314 RMS(Int)= 0.00116262 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00116262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84953 0.00125 0.00001 0.00663 0.00653 2.85607 R2 2.54203 -0.00100 -0.00001 -0.00453 -0.00489 2.53714 R3 2.06689 -0.00113 0.00000 -0.00037 -0.00037 2.06652 R4 2.91058 -0.00355 -0.00002 -0.01399 -0.01386 2.89672 R5 2.11800 -0.00206 0.00001 0.00042 0.00043 2.11842 R6 2.90425 -0.00145 -0.00003 -0.01476 -0.01490 2.88934 R7 2.82819 0.00433 0.00000 0.00708 0.00691 2.83510 R8 2.90328 0.00159 -0.00007 -0.02484 -0.02454 2.87875 R9 2.11683 -0.00128 0.00001 0.00254 0.00255 2.11938 R10 2.89948 0.00042 -0.00002 -0.00815 -0.00829 2.89118 R11 2.07014 -0.00083 0.00000 0.00065 0.00066 2.07080 R12 2.13000 -0.00390 0.00001 -0.00265 -0.00264 2.12736 R13 2.93894 -0.00095 0.00002 0.00163 0.00215 2.94109 R14 2.86522 -0.00213 0.00000 -0.01312 -0.01193 2.85329 R15 2.11618 -0.00200 0.00001 0.00011 0.00012 2.11630 R16 2.87433 -0.00099 -0.00003 -0.00680 -0.00805 2.86628 R17 2.16768 -0.01066 -0.00001 -0.01566 -0.01569 2.15199 R18 2.11190 -0.00066 0.00002 0.00527 0.00529 2.11719 R19 2.88832 -0.00347 -0.00002 -0.01358 -0.01398 2.87434 R20 4.05228 0.01028 0.00035 0.17527 0.17559 4.22787 R21 2.11481 -0.00087 0.00001 0.00179 0.00179 2.11660 R22 2.12943 -0.00341 0.00001 -0.00025 -0.00024 2.12919 R23 2.63625 0.00694 0.00003 0.01688 0.01779 2.65404 R24 2.29874 0.00775 0.00002 0.01096 0.01097 2.30971 R25 2.62703 0.00496 0.00001 0.01463 0.01403 2.64106 R26 2.30606 0.00125 0.00000 0.00049 0.00049 2.30655 A1 1.97852 0.00070 0.00001 0.00546 0.00448 1.98300 A2 2.09773 -0.00042 -0.00002 -0.00764 -0.00721 2.09052 A3 2.20683 -0.00026 0.00001 0.00238 0.00284 2.20966 A4 1.81915 0.00208 0.00006 0.02807 0.02809 1.84725 A5 1.97584 -0.00122 0.00001 0.00358 0.00362 1.97946 A6 1.85111 0.00246 0.00004 0.02446 0.02459 1.87570 A7 1.93262 -0.00085 -0.00002 -0.01131 -0.01162 1.92100 A8 1.96324 -0.00207 -0.00010 -0.04987 -0.05056 1.91268 A9 1.91943 -0.00025 0.00001 0.00613 0.00583 1.92526 A10 1.88442 0.00222 -0.00001 -0.00135 -0.00174 1.88268 A11 1.96077 0.00032 0.00003 0.01252 0.01262 1.97340 A12 1.88225 0.00076 0.00002 0.00813 0.00810 1.89035 A13 1.91237 0.00089 0.00001 0.00911 0.00919 1.92156 A14 1.86407 -0.00419 -0.00003 -0.01424 -0.01444 1.84964 A15 1.95607 -0.00016 -0.00002 -0.01516 -0.01496 1.94111 A16 2.01042 -0.00220 0.00000 -0.00735 -0.00838 2.00204 A17 2.18293 0.00182 0.00002 0.01195 0.01248 2.19540 A18 2.08969 0.00039 -0.00002 -0.00454 -0.00404 2.08565 A19 1.89541 0.00115 0.00004 0.02025 0.02073 1.91614 A20 1.88259 0.00110 0.00000 0.00536 0.00411 1.88670 A21 2.02512 -0.00106 -0.00008 -0.02959 -0.03051 1.99461 A22 1.96427 -0.00100 -0.00001 -0.00713 -0.00714 1.95713 A23 1.88416 0.00067 0.00002 0.00895 0.00970 1.89386 A24 1.81348 -0.00104 0.00003 0.00028 0.00116 1.81464 A25 1.93010 -0.00157 0.00001 -0.00140 -0.00111 1.92899 A26 1.93921 -0.00006 -0.00003 -0.01785 -0.01790 1.92131 A27 1.93485 -0.00119 -0.00001 0.00272 0.00344 1.93829 A28 1.95823 -0.00067 0.00000 -0.00769 -0.00785 1.95038 A29 1.76760 0.00649 0.00003 0.03630 0.03419 1.80179 A30 1.92753 -0.00258 0.00000 -0.00751 -0.00705 1.92048 A31 1.87295 0.00123 -0.00002 -0.00289 -0.00261 1.87034 A32 1.93529 -0.00217 -0.00004 -0.01884 -0.01858 1.91671 A33 1.89237 0.00233 0.00004 0.02166 0.02063 1.91300 A34 1.85191 0.00222 0.00005 0.02494 0.02516 1.87707 A35 1.96733 -0.00228 -0.00003 -0.02304 -0.02285 1.94449 A36 1.94312 -0.00137 0.00000 -0.00292 -0.00249 1.94062 A37 1.94801 -0.00186 -0.00002 -0.01370 -0.01490 1.93312 A38 1.93047 -0.00093 -0.00004 -0.01976 -0.01947 1.91100 A39 1.87142 0.00204 0.00004 0.02030 0.02044 1.89186 A40 1.92513 0.00074 0.00000 0.00057 0.00060 1.92573 A41 1.89937 0.00258 0.00004 0.02157 0.02171 1.92108 A42 1.88739 -0.00250 -0.00001 -0.00753 -0.00744 1.87996 A43 1.93804 -0.00037 -0.00003 -0.00208 -0.00597 1.93206 A44 2.29569 0.00403 0.00003 0.03794 0.03124 2.32694 A45 2.02944 -0.00185 -0.00005 0.00145 -0.00537 2.02407 A46 1.94452 -0.00476 -0.00005 -0.01361 -0.01633 1.92818 A47 2.28306 0.00685 0.00008 0.02875 0.02906 2.31212 A48 2.05474 -0.00231 -0.00001 -0.01791 -0.01761 2.03713 A49 1.88735 0.00183 0.00003 0.02454 0.02497 1.91232 D1 -1.07583 0.00101 0.00012 0.06828 0.06825 -1.00757 D2 3.10596 0.00137 0.00011 0.06197 0.06194 -3.11529 D3 2.08035 0.00023 0.00016 0.05432 0.05445 2.13480 D4 0.00663 -0.00071 -0.00013 -0.07479 -0.07490 -0.06826 D5 -3.11635 -0.00094 -0.00019 -0.07860 -0.07879 3.08805 D6 3.13256 0.00013 -0.00017 -0.05988 -0.06007 3.07249 D7 -1.02062 0.00026 -0.00009 -0.03590 -0.03619 -1.05681 D8 1.11288 0.00039 -0.00007 -0.02929 -0.02980 1.08309 D9 1.10955 -0.00040 -0.00005 -0.02070 -0.02109 1.08845 D10 -0.99532 0.00052 0.00011 0.06166 0.06193 -0.93339 D11 3.13746 0.00156 0.00015 0.08486 0.08479 -3.06094 D12 0.98263 0.00340 0.00015 0.08455 0.08349 1.06613 D13 0.98470 -0.00066 0.00009 0.05237 0.05249 1.03719 D14 -2.17443 -0.00042 0.00015 0.05616 0.05631 -2.11812 D15 3.09539 0.00215 0.00012 0.07066 0.07085 -3.11695 D16 -0.84073 0.00084 -0.00004 -0.01751 -0.01760 -0.85833 D17 1.34587 -0.00123 -0.00005 -0.04162 -0.04128 1.30459 D18 -2.98133 -0.00150 -0.00008 -0.03759 -0.03776 -3.01909 D19 3.06722 -0.00078 0.00003 0.02075 0.02049 3.08771 D20 -1.20074 0.00143 0.00005 0.03892 0.03917 -1.16157 D21 1.04552 -0.00163 0.00004 0.02550 0.02586 1.07138 D22 -0.17268 -0.00096 0.00005 0.01356 0.01386 -0.15882 D23 -2.34848 0.00080 0.00008 0.04366 0.04356 -2.30492 D24 1.91782 0.00059 0.00010 0.03792 0.03801 1.95583 D25 -1.93767 0.00045 -0.00030 -0.00481 -0.00480 -1.94247 D26 1.43050 -0.00928 0.00041 -0.21213 -0.21393 1.21656 D27 2.21448 -0.00085 -0.00031 -0.01790 -0.01820 2.19629 D28 2.41990 -0.00439 0.00008 -0.09613 -0.09576 2.32414 D29 -0.67502 0.00178 -0.00018 -0.02093 -0.02048 -0.69550 D30 0.37148 -0.00553 0.00006 -0.11498 -0.11477 0.25672 D31 0.04069 -0.00072 -0.00013 -0.07976 -0.08033 -0.03964 D32 2.19413 -0.00269 -0.00019 -0.11440 -0.11488 2.07925 D33 -2.03022 -0.00240 -0.00012 -0.07642 -0.07647 -2.10669 D34 0.10665 -0.00404 0.00037 -0.05728 -0.05669 0.04996 D35 3.05959 0.00487 -0.00022 0.12070 0.11786 -3.10574 D36 -0.31056 0.00696 -0.00027 0.11327 0.11183 -0.19873 D37 2.79113 0.00197 -0.00004 0.05036 0.05111 2.84224 Item Value Threshold Converged? Maximum Force 0.010661 0.000450 NO RMS Force 0.002967 0.000300 NO Maximum Displacement 0.517679 0.001800 NO RMS Displacement 0.084048 0.001200 NO Predicted change in Energy=-6.737983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029827 0.121320 -0.036508 2 6 0 -0.049117 -0.005388 1.467466 3 6 0 2.353318 0.012849 0.535282 4 6 0 1.283784 0.081283 -0.514587 5 1 0 -0.887608 0.233274 -0.621005 6 1 0 1.567300 0.107674 -1.572766 7 6 0 0.632626 -1.334458 1.811722 8 1 0 0.086887 -2.183205 1.312612 9 6 0 2.119274 -1.246666 1.359594 10 1 0 2.429790 -2.151028 0.776599 11 1 0 3.389785 0.005994 0.106899 12 1 0 -1.098917 0.001539 1.860609 13 6 0 2.159191 1.187274 1.496417 14 1 0 2.943104 1.083917 2.315945 15 1 0 2.354773 2.152138 0.961622 16 6 0 0.750151 1.151386 2.068134 17 1 0 0.784826 1.042836 3.182379 18 1 0 0.213255 2.113894 1.834009 19 6 0 0.718017 -1.623589 3.291214 20 6 0 2.878332 -1.188242 2.671466 21 8 0 2.049879 -1.563110 3.732784 22 8 0 -0.115121 -1.904534 4.140235 23 8 0 3.992667 -0.783435 2.961612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511365 0.000000 3 C 2.395270 2.577012 0.000000 4 C 1.342599 2.390120 1.500270 0.000000 5 H 1.093554 2.263126 3.448071 2.179306 0.000000 6 H 2.173500 3.445083 2.251818 1.095820 2.635944 7 C 2.428705 1.532876 2.530872 2.800008 3.269107 8 H 2.670995 2.187547 3.250170 3.146287 3.244671 9 C 2.861167 2.500865 1.523366 2.444186 3.892858 10 H 3.403606 3.350529 2.178634 2.822003 4.317793 11 H 3.364994 3.698286 1.121528 2.197078 4.344836 12 H 2.210761 1.121022 3.697911 3.365291 2.501352 13 C 2.832014 2.509961 1.529947 2.456357 3.831002 14 H 3.866239 3.295434 2.160045 3.430820 4.901390 15 H 3.244358 3.269478 2.181359 2.759466 4.086537 16 C 2.451412 1.528973 2.493200 2.846109 3.279734 17 H 3.432266 2.176043 3.244713 3.852415 4.232985 18 H 2.739130 2.166692 3.268172 3.285338 3.282640 19 C 3.819953 2.555997 3.598236 4.208420 4.618597 20 C 4.142711 3.379159 2.506300 3.782223 5.200325 21 O 4.596246 3.458894 3.577673 4.618559 5.550794 22 O 4.644381 3.279451 4.771292 5.250502 5.276018 23 O 5.050881 4.378795 3.034569 4.491074 6.138887 6 7 8 9 10 6 H 0.000000 7 C 3.795803 0.000000 8 H 3.970536 1.125751 0.000000 9 C 3.276836 1.556358 2.238283 0.000000 10 H 3.371223 2.228916 2.403652 1.119899 0.000000 11 H 2.480537 3.507871 4.141916 2.180046 2.454146 12 H 4.348338 2.187582 2.545493 3.487949 4.273219 13 C 3.306925 2.964616 3.960853 2.438109 3.425729 14 H 4.238863 3.382467 4.454069 2.650456 3.619108 15 H 3.350085 3.980554 4.905273 3.430119 4.307795 16 C 3.874690 2.501795 3.482848 2.850822 3.923671 17 H 4.908992 2.748343 3.793479 3.216382 4.323708 18 H 4.179052 3.473831 4.330460 3.892473 4.921454 19 C 5.232290 1.509895 2.150898 2.415937 3.087337 20 C 4.627279 2.409094 3.260153 1.516770 2.172249 21 O 5.583303 2.398201 3.177277 2.395200 3.037928 22 O 6.286327 2.511191 2.848494 3.627296 4.225089 23 O 5.218914 3.593848 4.464714 2.508116 3.014494 11 12 13 14 15 11 H 0.000000 12 H 4.819125 0.000000 13 C 2.200124 3.486240 0.000000 14 H 2.498265 4.209134 1.138784 0.000000 15 H 2.531351 4.166681 1.120367 1.822476 0.000000 16 C 3.482246 2.187297 1.521033 2.207941 2.191046 17 H 4.161662 2.525839 2.179956 2.326060 2.937183 18 H 4.185271 2.486876 2.181573 2.957226 2.312708 19 C 4.464723 2.826467 3.633074 3.637685 4.728857 20 C 2.874855 4.229844 2.746084 2.300717 3.788908 21 O 4.171868 3.983476 3.546533 3.132417 4.644929 22 O 5.674706 3.130121 4.660637 4.648829 5.714940 23 O 3.022590 5.268075 3.064657 2.237291 3.911552 16 17 18 19 20 16 C 0.000000 17 H 1.120057 0.000000 18 H 1.126718 1.814377 0.000000 19 C 3.032729 2.669481 4.043144 0.000000 20 C 3.219787 3.101855 4.325283 2.289231 0.000000 21 O 3.439309 2.948603 4.527571 1.404457 1.397590 22 O 3.792222 3.227132 4.644811 1.222246 3.410442 23 O 3.880173 3.697870 4.893869 3.396738 1.220572 21 22 23 21 O 0.000000 22 O 2.229307 0.000000 23 O 2.230925 4.418137 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 -2.215713 -1.116603 -0.392598 2 6 0 -0.892674 -1.359043 0.296616 3 6 0 -1.309865 1.100366 -0.350105 4 6 0 -2.400983 0.159150 -0.767699 5 1 0 -2.911811 -1.947109 -0.539449 6 1 0 -3.263753 0.545230 -1.322128 7 6 0 0.185073 -0.912036 -0.697545 8 1 0 0.110758 -1.522763 -1.640309 9 6 0 -0.006802 0.608708 -0.967313 10 1 0 0.011778 0.841430 -2.062606 11 1 0 -1.504480 2.161854 -0.655383 12 1 0 -0.729980 -2.430218 0.584375 13 6 0 -1.128530 0.984216 1.164611 14 1 0 -0.259344 1.661566 1.451908 15 1 0 -2.042492 1.367483 1.687107 16 6 0 -0.849862 -0.464291 1.535707 17 1 0 0.152560 -0.554266 2.027218 18 1 0 -1.624359 -0.832016 2.266751 19 6 0 1.596394 -1.013574 -0.170624 20 6 0 1.191795 1.236854 -0.282195 21 8 0 2.149132 0.263756 0.017542 22 8 0 2.325620 -1.957119 0.097401 23 8 0 1.406264 2.364154 0.133731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108714 0.9197433 0.6856498 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 432.9760314796 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= 10.792423 Diff= 0.646D+01 RMSDP= 0.188D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= -3.046417 Diff=-0.138D+02 RMSDP= 0.554D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= -4.045815 Diff=-0.999D+00 RMSDP= 0.271D-02. It= 4 PL= 0.488D-02 DiagD=F ESCF= -4.215645 Diff=-0.170D+00 RMSDP= 0.352D-03. It= 5 PL= 0.177D-02 DiagD=F ESCF= -4.168837 Diff= 0.468D-01 RMSDP= 0.165D-03. It= 6 PL= 0.108D-02 DiagD=F ESCF= -4.169502 Diff=-0.665D-03 RMSDP= 0.178D-03. It= 7 PL= 0.128D-03 DiagD=F ESCF= -4.169996 Diff=-0.494D-03 RMSDP= 0.167D-04. It= 8 PL= 0.122D-03 DiagD=F ESCF= -4.169759 Diff= 0.237D-03 RMSDP= 0.109D-04. It= 9 PL= 0.798D-04 DiagD=F ESCF= -4.169761 Diff=-0.254D-05 RMSDP= 0.196D-04. It= 10 PL= 0.124D-04 DiagD=F ESCF= -4.169766 Diff=-0.498D-05 RMSDP= 0.109D-05. It= 11 PL= 0.894D-05 DiagD=F ESCF= -4.169763 Diff= 0.302D-05 RMSDP= 0.729D-06. It= 12 PL= 0.565D-05 DiagD=F ESCF= -4.169763 Diff=-0.114D-07 RMSDP= 0.120D-05. It= 13 PL= 0.837D-06 DiagD=F ESCF= -4.169763 Diff=-0.192D-07 RMSDP= 0.990D-07. Energy= -0.153238985346 NIter= 14. Dipole moment= -1.850272 -0.313712 -0.700285 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002408646 -0.001924217 0.005276308 2 6 -0.006173424 0.000108299 -0.003157711 3 6 0.001805908 0.001825378 -0.004995028 4 6 0.001241779 0.001932611 -0.004936204 5 1 0.000687455 -0.001073805 0.000370533 6 1 -0.000241983 0.001348824 0.001418870 7 6 0.004180314 -0.004916117 -0.002172133 8 1 0.002404092 0.002475078 0.000613700 9 6 -0.000798765 -0.011540227 0.004390222 10 1 -0.000891660 -0.000819980 0.001284756 11 1 -0.002036968 0.001038699 -0.000218188 12 1 0.000815907 -0.000028876 -0.002379618 13 6 0.008400607 0.006446993 0.003152907 14 1 -0.008589510 0.009064177 -0.005896264 15 1 -0.001146291 -0.001207327 0.001038573 16 6 -0.001931717 0.008047501 0.001574899 17 1 -0.000053851 0.000010168 0.000259678 18 1 0.002154121 -0.003044712 0.001515254 19 6 0.000764450 0.000575341 0.003480839 20 6 -0.004081776 -0.000858909 -0.001410639 21 8 -0.002985635 0.000702664 0.002319766 22 8 0.006121977 0.001689015 -0.004657414 23 8 0.002763613 -0.009850579 0.003126893 ------------------------------------------------------------------- Cartesian Forces: Max 0.011540227 RMS 0.003818900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010839812 RMS 0.002424094 Search for a local minimum. Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2538237E-02 0.1598336E-01 0.1588050 Update second derivatives using D2CorL and points 6 7 Trust test= 8.11D-01 RLast= 4.93D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 4.61006131D-04. Quartic linear search produced a step of 0.08689. Iteration 1 RMS(Cart)= 0.04206167 RMS(Int)= 0.00117127 Iteration 2 RMS(Cart)= 0.00138511 RMS(Int)= 0.00017022 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00017022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85607 -0.00377 0.00057 -0.01206 -0.01153 2.84454 R2 2.53714 0.00168 -0.00042 0.00065 0.00023 2.53738 R3 2.06652 -0.00088 -0.00003 -0.00133 -0.00136 2.06516 R4 2.89672 0.00446 -0.00120 0.00604 0.00484 2.90156 R5 2.11842 -0.00160 0.00004 -0.00181 -0.00177 2.11665 R6 2.88934 0.00641 -0.00130 0.01793 0.01662 2.90596 R7 2.83510 0.00118 0.00060 0.00563 0.00627 2.84137 R8 2.87875 0.01084 -0.00213 0.03011 0.02798 2.90673 R9 2.11938 -0.00181 0.00022 -0.00161 -0.00139 2.11799 R10 2.89118 0.00559 -0.00072 0.01151 0.01079 2.90197 R11 2.07080 -0.00140 0.00006 -0.00202 -0.00197 2.06883 R12 2.12736 -0.00330 -0.00023 -0.00653 -0.00676 2.12060 R13 2.94109 -0.00471 0.00019 -0.00975 -0.00968 2.93141 R14 2.85329 -0.00020 -0.00104 -0.00369 -0.00459 2.84869 R15 2.11630 -0.00025 0.00001 0.00116 0.00118 2.11748 R16 2.86628 -0.00155 -0.00070 -0.00605 -0.00693 2.85935 R17 2.15199 -0.00470 -0.00136 -0.01194 -0.01330 2.13869 R18 2.11719 -0.00174 0.00046 -0.00092 -0.00046 2.11672 R19 2.87434 0.00304 -0.00121 0.00518 0.00395 2.87829 R20 4.22787 0.01035 0.01526 0.19253 0.20779 4.43565 R21 2.11660 0.00026 0.00016 0.00303 0.00319 2.11979 R22 2.12919 -0.00394 -0.00002 -0.00738 -0.00740 2.12179 R23 2.65404 -0.00549 0.00155 -0.00807 -0.00634 2.64770 R24 2.30971 -0.00780 0.00095 -0.00509 -0.00414 2.30557 R25 2.64106 -0.00149 0.00122 0.00104 0.00225 2.64331 R26 2.30655 -0.00228 0.00004 -0.00203 -0.00199 2.30455 A1 1.98300 0.00152 0.00039 0.00640 0.00652 1.98952 A2 2.09052 -0.00074 -0.00063 -0.00546 -0.00596 2.08456 A3 2.20966 -0.00078 0.00025 -0.00095 -0.00058 2.20908 A4 1.84725 0.00002 0.00244 0.00616 0.00858 1.85583 A5 1.97946 -0.00212 0.00031 -0.01356 -0.01314 1.96631 A6 1.87570 -0.00006 0.00214 0.01484 0.01701 1.89271 A7 1.92100 0.00073 -0.00101 0.00008 -0.00096 1.92004 A8 1.91268 0.00054 -0.00439 -0.01831 -0.02288 1.88980 A9 1.92526 0.00090 0.00051 0.01017 0.01070 1.93596 A10 1.88268 0.00004 -0.00015 0.00923 0.00894 1.89162 A11 1.97340 -0.00131 0.00110 -0.00627 -0.00519 1.96820 A12 1.89035 -0.00059 0.00070 -0.00507 -0.00442 1.88593 A13 1.92156 0.00171 0.00080 0.01123 0.01205 1.93361 A14 1.84964 0.00166 -0.00125 0.00291 0.00157 1.85121 A15 1.94111 -0.00131 -0.00130 -0.01106 -0.01233 1.92878 A16 2.00204 -0.00112 -0.00073 -0.00530 -0.00622 1.99582 A17 2.19540 0.00063 0.00108 0.00647 0.00765 2.20305 A18 2.08565 0.00049 -0.00035 -0.00122 -0.00148 2.08417 A19 1.91614 -0.00042 0.00180 0.00893 0.01090 1.92704 A20 1.88670 0.00233 0.00036 0.00964 0.00974 1.89644 A21 1.99461 -0.00165 -0.00265 -0.02315 -0.02562 1.96899 A22 1.95713 -0.00174 -0.00062 -0.01245 -0.01312 1.94401 A23 1.89386 0.00169 0.00084 0.01102 0.01210 1.90597 A24 1.81464 -0.00031 0.00010 0.00475 0.00471 1.81935 A25 1.92899 -0.00192 -0.00010 -0.00944 -0.00951 1.91949 A26 1.92131 0.00285 -0.00155 0.01393 0.01236 1.93368 A27 1.93829 0.00003 0.00030 -0.00289 -0.00232 1.93598 A28 1.95038 -0.00066 -0.00068 -0.00388 -0.00457 1.94581 A29 1.80179 -0.00185 0.00297 -0.00039 0.00205 1.80384 A30 1.92048 0.00125 -0.00061 0.00150 0.00100 1.92148 A31 1.87034 0.00074 -0.00023 0.00128 0.00107 1.87141 A32 1.91671 0.00113 -0.00161 -0.00048 -0.00203 1.91468 A33 1.91300 -0.00150 0.00179 -0.00256 -0.00095 1.91204 A34 1.87707 0.00024 0.00219 0.01244 0.01467 1.89175 A35 1.94449 -0.00051 -0.00199 -0.00782 -0.00984 1.93464 A36 1.94062 -0.00001 -0.00022 -0.00248 -0.00261 1.93802 A37 1.93312 -0.00059 -0.00129 -0.00424 -0.00578 1.92733 A38 1.91100 0.00010 -0.00169 -0.01076 -0.01245 1.89855 A39 1.89186 0.00121 0.00178 0.01514 0.01692 1.90878 A40 1.92573 -0.00011 0.00005 -0.00188 -0.00186 1.92388 A41 1.92108 0.00022 0.00189 0.00848 0.01037 1.93145 A42 1.87996 -0.00081 -0.00065 -0.00657 -0.00721 1.87274 A43 1.93206 0.00244 -0.00052 0.00333 0.00228 1.93435 A44 2.32694 0.00007 0.00271 0.01091 0.01305 2.33998 A45 2.02407 -0.00251 -0.00047 -0.01418 -0.01523 2.00884 A46 1.92818 0.00302 -0.00142 0.00867 0.00654 1.93472 A47 2.31212 -0.00061 0.00252 0.00855 0.01103 2.32315 A48 2.03713 -0.00252 -0.00153 -0.01284 -0.01443 2.02270 A49 1.91232 -0.00341 0.00217 -0.00484 -0.00283 1.90950 D1 -1.00757 -0.00063 0.00593 -0.01543 -0.00959 -1.01716 D2 -3.11529 -0.00030 0.00538 -0.01169 -0.00640 -3.12169 D3 2.13480 -0.00036 0.00473 -0.00754 -0.00290 2.13190 D4 -0.06826 0.00160 -0.00651 0.03286 0.02629 -0.04197 D5 3.08805 0.00128 -0.00685 0.03715 0.03029 3.11834 D6 3.07249 0.00131 -0.00522 0.02433 0.01903 3.09152 D7 -1.05681 0.00089 -0.00314 -0.01128 -0.01462 -1.07143 D8 1.08309 -0.00003 -0.00259 -0.01493 -0.01771 1.06538 D9 1.08845 -0.00124 -0.00183 -0.02384 -0.02578 1.06267 D10 -0.93339 -0.00033 0.00538 0.01763 0.02313 -0.91027 D11 -3.06094 0.00012 0.00737 0.02992 0.03725 -3.02369 D12 1.06613 -0.00007 0.00725 0.02349 0.03040 1.09653 D13 1.03719 -0.00144 0.00456 -0.02294 -0.01837 1.01882 D14 -2.11812 -0.00113 0.00489 -0.02686 -0.02199 -2.14011 D15 -3.11695 -0.00009 0.00616 -0.00629 -0.00015 -3.11710 D16 -0.85833 0.00024 -0.00153 -0.00967 -0.01110 -0.86943 D17 1.30459 0.00006 -0.00359 -0.01143 -0.01495 1.28963 D18 -3.01909 0.00075 -0.00328 -0.01507 -0.01840 -3.03749 D19 3.08771 0.00004 0.00178 0.00578 0.00747 3.09518 D20 -1.16157 0.00133 0.00340 0.02099 0.02442 -1.13714 D21 1.07138 -0.00056 0.00225 -0.00395 -0.00154 1.06985 D22 -0.15882 0.00065 0.00120 0.02324 0.02443 -0.13439 D23 -2.30492 -0.00118 0.00378 0.01484 0.01855 -2.28637 D24 1.95583 0.00060 0.00330 0.03306 0.03627 1.99210 D25 -1.94247 -0.00084 -0.00042 -0.02165 -0.02182 -1.96429 D26 1.21656 -0.00068 -0.01859 -0.02646 -0.04531 1.17125 D27 2.19629 -0.00044 -0.00158 -0.02555 -0.02717 2.16911 D28 2.32414 -0.00273 -0.00832 -0.05329 -0.06167 2.26247 D29 -0.69550 -0.00142 -0.00178 -0.09860 -0.10062 -0.79612 D30 0.25672 0.00056 -0.00997 -0.04062 -0.05059 0.20612 D31 -0.03964 -0.00027 -0.00698 -0.01631 -0.02336 -0.06299 D32 2.07925 -0.00061 -0.00998 -0.03395 -0.04395 2.03529 D33 -2.10669 0.00008 -0.00664 -0.01144 -0.01806 -2.12475 D34 0.04996 -0.00080 -0.00493 -0.00667 -0.01154 0.03842 D35 -3.10574 -0.00091 0.01024 -0.00254 0.00737 -3.09837 D36 -0.19873 0.00016 0.00972 0.03055 0.04018 -0.15855 D37 2.84224 -0.00085 0.00444 0.06932 0.07347 2.91571 Item Value Threshold Converged? Maximum Force 0.010840 0.000450 NO RMS Force 0.002424 0.000300 NO Maximum Displacement 0.233989 0.001800 NO RMS Displacement 0.042104 0.001200 NO Predicted change in Energy=-1.984913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033463 0.110239 -0.050922 2 6 0 -0.054097 -0.016882 1.446407 3 6 0 2.353088 0.017069 0.531560 4 6 0 1.288735 0.097780 -0.527408 5 1 0 -0.884224 0.208110 -0.636206 6 1 0 1.581569 0.156598 -1.580656 7 6 0 0.639717 -1.337796 1.808866 8 1 0 0.109631 -2.202776 1.329184 9 6 0 2.121323 -1.260762 1.355825 10 1 0 2.420018 -2.169823 0.772768 11 1 0 3.390026 0.033638 0.106517 12 1 0 -1.110786 -0.024468 1.817810 13 6 0 2.150070 1.190727 1.500866 14 1 0 2.926101 1.088361 2.318271 15 1 0 2.327004 2.158193 0.964792 16 6 0 0.742391 1.135921 2.079951 17 1 0 0.785362 0.978051 3.189699 18 1 0 0.202396 2.103954 1.901062 19 6 0 0.718322 -1.567728 3.296617 20 6 0 2.883707 -1.207115 2.661726 21 8 0 2.046200 -1.511120 3.740035 22 8 0 -0.109388 -1.780712 4.167287 23 8 0 4.025393 -0.887736 2.947686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505264 0.000000 3 C 2.393455 2.575391 0.000000 4 C 1.342722 2.390040 1.503587 0.000000 5 H 1.092834 2.253222 3.446790 2.178477 0.000000 6 H 2.176894 3.445085 2.253035 1.094780 2.640979 7 C 2.433754 1.535437 2.530378 2.817850 3.269648 8 H 2.694537 2.195149 3.255306 3.182731 3.265406 9 C 2.866660 2.507568 1.538174 2.466861 3.893467 10 H 3.401881 3.348163 2.201172 2.848207 4.307875 11 H 3.361127 3.695923 1.120793 2.195768 4.341807 12 H 2.195361 1.120084 3.695211 3.357483 2.475403 13 C 2.838226 2.513889 1.535657 2.459741 3.839213 14 H 3.864861 3.295951 2.160635 3.429301 4.901260 15 H 3.238228 3.260759 2.184669 2.747719 4.083871 16 C 2.468850 1.537767 2.498737 2.859117 3.299124 17 H 3.438033 2.175695 3.232175 3.852940 4.244747 18 H 2.795296 2.184135 3.294860 3.332016 3.348537 19 C 3.806654 2.534764 3.581840 4.209804 4.603134 20 C 4.149431 3.394754 2.513522 3.797007 5.203511 21 O 4.588166 3.450323 3.567052 4.623135 5.540273 22 O 4.624866 3.243045 4.744925 5.246297 5.256360 23 O 5.091474 4.433336 3.074564 4.531756 6.176528 6 7 8 9 10 6 H 0.000000 7 C 3.822193 0.000000 8 H 4.024974 1.122175 0.000000 9 C 3.305021 1.551238 2.221488 0.000000 10 H 3.413772 2.221541 2.376673 1.120521 0.000000 11 H 2.476326 3.513264 4.154209 2.201329 2.498008 12 H 4.339485 2.188417 2.544247 3.491186 4.261600 13 C 3.299757 2.961327 3.963424 2.455944 3.449101 14 H 4.228189 3.372430 4.443240 2.663146 3.641492 15 H 3.322854 3.972573 4.905872 3.447385 4.333272 16 C 3.881151 2.490643 3.480077 2.858304 3.930789 17 H 4.905611 2.700196 3.746437 3.187502 4.292175 18 H 4.220980 3.470647 4.345523 3.911634 4.945308 19 C 5.244643 1.507464 2.155130 2.414397 3.102918 20 C 4.642530 2.404151 3.234581 1.513105 2.170248 21 O 5.595259 2.395339 3.168737 2.398495 3.062401 22 O 6.296932 2.513857 2.877661 3.626395 4.251125 23 O 5.250599 3.600315 4.436448 2.509711 2.991863 11 12 13 14 15 11 H 0.000000 12 H 4.815517 0.000000 13 C 2.195576 3.494329 0.000000 14 H 2.493897 4.217263 1.131747 0.000000 15 H 2.525942 4.160535 1.120121 1.826297 0.000000 16 C 3.481299 2.202155 1.523123 2.197191 2.190803 17 H 4.145142 2.546075 2.181700 2.313940 2.952898 18 H 4.203283 2.502311 2.188053 2.936675 2.322392 19 C 4.458599 2.813211 3.589386 3.589743 4.680571 20 C 2.885294 4.250508 2.763235 2.321416 3.809830 21 O 4.170683 3.983923 3.510648 3.090784 4.609196 22 O 5.659295 3.099553 4.587418 4.567782 5.630893 23 O 3.053664 5.329370 3.151211 2.347247 4.011742 16 17 18 19 20 16 C 0.000000 17 H 1.121744 0.000000 18 H 1.122802 1.807786 0.000000 19 C 2.964890 2.548905 3.961691 0.000000 20 C 3.226998 3.075184 4.327958 2.285174 0.000000 21 O 3.385650 2.844039 4.455356 1.401101 1.398780 22 O 3.686359 3.060560 4.508171 1.220055 3.399168 23 O 3.953005 3.746669 4.965978 3.394239 1.219517 21 22 23 21 O 0.000000 22 O 2.213997 0.000000 23 O 2.221177 4.402414 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 -2.253140 -1.040242 -0.425300 2 6 0 -0.934071 -1.353479 0.228732 3 6 0 -1.287298 1.145215 -0.285467 4 6 0 -2.421931 0.259023 -0.719108 5 1 0 -2.966917 -1.847273 -0.608353 6 1 0 -3.292304 0.702867 -1.213068 7 6 0 0.154129 -0.882653 -0.746825 8 1 0 0.077171 -1.440124 -1.717691 9 6 0 0.002462 0.646489 -0.959094 10 1 0 0.011261 0.912629 -2.047514 11 1 0 -1.466720 2.226186 -0.521019 12 1 0 -0.808284 -2.445182 0.445414 13 6 0 -1.081219 0.950402 1.223779 14 1 0 -0.193937 1.584867 1.525504 15 1 0 -1.982685 1.316982 1.778440 16 6 0 -0.819906 -0.521251 1.516789 17 1 0 0.208956 -0.655115 1.943208 18 1 0 -1.549468 -0.909551 2.276819 19 6 0 1.546331 -1.043693 -0.191587 20 6 0 1.225167 1.217280 -0.274495 21 8 0 2.138312 0.205104 0.038958 22 8 0 2.239836 -2.005869 0.094420 23 8 0 1.519324 2.337161 0.108338 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3102300 0.9215183 0.6866412 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 433.0729132976 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= 10.239134 Diff= 0.590D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -3.197936 Diff=-0.134D+02 RMSDP= 0.532D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.133377 Diff=-0.935D+00 RMSDP= 0.252D-02. It= 4 PL= 0.460D-02 DiagD=F ESCF= -4.282969 Diff=-0.150D+00 RMSDP= 0.298D-03. It= 5 PL= 0.154D-02 DiagD=F ESCF= -4.240364 Diff= 0.426D-01 RMSDP= 0.131D-03. It= 6 PL= 0.920D-03 DiagD=F ESCF= -4.240799 Diff=-0.435D-03 RMSDP= 0.132D-03. It= 7 PL= 0.107D-03 DiagD=F ESCF= -4.241081 Diff=-0.282D-03 RMSDP= 0.104D-04. It= 8 PL= 0.792D-04 DiagD=F ESCF= -4.240945 Diff= 0.136D-03 RMSDP= 0.643D-05. It= 9 PL= 0.501D-04 DiagD=F ESCF= -4.240946 Diff=-0.889D-06 RMSDP= 0.106D-04. It= 10 PL= 0.969D-05 DiagD=F ESCF= -4.240947 Diff=-0.150D-05 RMSDP= 0.797D-06. It= 11 PL= 0.644D-05 DiagD=F ESCF= -4.240946 Diff= 0.857D-06 RMSDP= 0.541D-06. It= 12 PL= 0.415D-05 DiagD=F ESCF= -4.240946 Diff=-0.625D-08 RMSDP= 0.969D-06. It= 13 PL= 0.501D-06 DiagD=F ESCF= -4.240946 Diff=-0.122D-07 RMSDP= 0.618D-07. Energy= -0.155854963201 NIter= 14. Dipole moment= -1.889728 -0.251492 -0.703306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000747650 0.000268406 0.003059405 2 6 -0.002806919 0.001454796 0.000343467 3 6 0.000096911 -0.000487229 -0.000916732 4 6 0.003228845 -0.000329082 0.000327091 5 1 0.000192970 -0.000639496 -0.000482783 6 1 -0.000473177 0.000613611 0.000978645 7 6 0.000815571 -0.003375912 -0.002907162 8 1 0.000100786 0.001402967 0.000271093 9 6 0.000407843 -0.000881018 -0.002547388 10 1 -0.000121885 0.001078276 0.000684682 11 1 -0.002004000 -0.000979102 0.000304649 12 1 0.000926671 0.000739201 -0.000709792 13 6 0.003292587 0.001708834 0.000427031 14 1 -0.004954445 0.007681934 -0.003516938 15 1 -0.000505443 -0.001408910 0.001312408 16 6 -0.003404685 0.002656072 -0.000514557 17 1 0.000080637 0.000446297 -0.000154432 18 1 0.001323801 -0.002377545 -0.000452072 19 6 0.002333840 0.000624591 0.004201178 20 6 -0.001600231 -0.002454224 0.001154747 21 8 0.000291643 0.000684761 -0.000331261 22 8 -0.000577638 -0.000517942 -0.001978794 23 8 0.004103966 -0.005909288 0.001447514 ------------------------------------------------------------------- Cartesian Forces: Max 0.007681934 RMS 0.002104918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008235355 RMS 0.001227815 Search for a local minimum. Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1276459E-02 0.4579142E-02 0.2787551 Update second derivatives using D2CorL and points 7 8 Trust test= 1.32D+00 RLast= 3.01D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.13135723D-04. Quartic linear search produced a step of 0.55061. Iteration 1 RMS(Cart)= 0.05775572 RMS(Int)= 0.01992161 Iteration 2 RMS(Cart)= 0.02071832 RMS(Int)= 0.00051058 Iteration 3 RMS(Cart)= 0.00040521 RMS(Int)= 0.00037473 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00037473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84454 -0.00209 -0.00635 -0.01631 -0.02253 2.82201 R2 2.53738 0.00095 0.00013 0.00363 0.00410 2.54148 R3 2.06516 0.00004 -0.00075 0.00198 0.00123 2.06638 R4 2.90156 0.00257 0.00266 0.01646 0.01900 2.92055 R5 2.11665 -0.00111 -0.00098 -0.00279 -0.00376 2.11289 R6 2.90596 -0.00013 0.00915 -0.00860 0.00058 2.90654 R7 2.84137 -0.00262 0.00345 -0.01641 -0.01280 2.82856 R8 2.90673 -0.00062 0.01541 -0.02508 -0.00994 2.89679 R9 2.11799 -0.00198 -0.00076 -0.00724 -0.00801 2.10998 R10 2.90197 0.00114 0.00594 0.00246 0.00829 2.91026 R11 2.06883 -0.00104 -0.00108 -0.00379 -0.00487 2.06396 R12 2.12060 -0.00124 -0.00372 -0.00414 -0.00786 2.11274 R13 2.93141 -0.00045 -0.00533 -0.00162 -0.00753 2.92388 R14 2.84869 0.00190 -0.00253 0.01308 0.01076 2.85945 R15 2.11748 -0.00126 0.00065 -0.00395 -0.00330 2.11418 R16 2.85935 -0.00001 -0.00381 0.00131 -0.00288 2.85647 R17 2.13869 -0.00177 -0.00732 -0.01138 -0.01860 2.12009 R18 2.11672 -0.00192 -0.00026 -0.00621 -0.00647 2.11025 R19 2.87829 0.00155 0.00217 0.00409 0.00631 2.88459 R20 4.43565 0.00824 0.11441 0.30930 0.42389 4.85954 R21 2.11979 -0.00021 0.00176 0.00286 0.00461 2.12440 R22 2.12179 -0.00261 -0.00407 -0.01141 -0.01548 2.10630 R23 2.64770 -0.00046 -0.00349 0.00535 0.00218 2.64988 R24 2.30557 -0.00093 -0.00228 0.00266 0.00038 2.30595 R25 2.64331 -0.00053 0.00124 0.00373 0.00498 2.64829 R26 2.30455 0.00032 -0.00110 0.00293 0.00176 2.30631 A1 1.98952 0.00048 0.00359 0.00351 0.00681 1.99632 A2 2.08456 0.00025 -0.00328 0.00165 -0.00157 2.08299 A3 2.20908 -0.00073 -0.00032 -0.00500 -0.00527 2.20381 A4 1.85583 -0.00154 0.00472 -0.00942 -0.00500 1.85083 A5 1.96631 0.00002 -0.00724 0.00021 -0.00683 1.95948 A6 1.89271 -0.00120 0.00936 -0.02065 -0.01131 1.88140 A7 1.92004 0.00128 -0.00053 0.01407 0.01374 1.93378 A8 1.88980 0.00160 -0.01260 0.01584 0.00282 1.89262 A9 1.93596 -0.00015 0.00589 -0.00001 0.00598 1.94195 A10 1.89162 -0.00065 0.00492 -0.01214 -0.00754 1.88408 A11 1.96820 -0.00031 -0.00286 -0.00300 -0.00574 1.96246 A12 1.88593 -0.00123 -0.00244 -0.00240 -0.00476 1.88117 A13 1.93361 -0.00058 0.00663 -0.01140 -0.00467 1.92894 A14 1.85121 0.00227 0.00087 0.01743 0.01788 1.86909 A15 1.92878 0.00063 -0.00679 0.01257 0.00587 1.93465 A16 1.99582 0.00037 -0.00343 0.00466 0.00099 1.99681 A17 2.20305 -0.00043 0.00421 -0.00060 0.00368 2.20674 A18 2.08417 0.00004 -0.00081 -0.00427 -0.00501 2.07915 A19 1.92704 -0.00067 0.00600 -0.01071 -0.00441 1.92263 A20 1.89644 0.00037 0.00536 0.01166 0.01642 1.91286 A21 1.96899 0.00016 -0.01411 0.00065 -0.01275 1.95624 A22 1.94401 -0.00004 -0.00723 -0.00423 -0.01141 1.93260 A23 1.90597 0.00069 0.00666 0.00234 0.00936 1.91532 A24 1.81935 -0.00049 0.00259 0.00098 0.00289 1.82224 A25 1.91949 0.00004 -0.00523 -0.00257 -0.00816 1.91133 A26 1.93368 0.00001 0.00681 -0.00833 -0.00124 1.93244 A27 1.93598 -0.00007 -0.00128 0.00081 0.00028 1.93625 A28 1.94581 0.00043 -0.00252 0.00584 0.00337 1.94918 A29 1.80384 -0.00026 0.00113 0.00795 0.00776 1.81160 A30 1.92148 -0.00016 0.00055 -0.00256 -0.00151 1.91997 A31 1.87141 0.00055 0.00059 0.02061 0.02116 1.89257 A32 1.91468 0.00071 -0.00112 -0.01038 -0.01143 1.90325 A33 1.91204 -0.00031 -0.00053 0.00533 0.00434 1.91638 A34 1.89175 -0.00044 0.00808 -0.00436 0.00385 1.89560 A35 1.93464 -0.00019 -0.00542 0.00438 -0.00116 1.93348 A36 1.93802 -0.00028 -0.00144 -0.01464 -0.01604 1.92198 A37 1.92733 0.00007 -0.00318 0.00004 -0.00353 1.92380 A38 1.89855 0.00050 -0.00685 0.00712 0.00031 1.89887 A39 1.90878 -0.00082 0.00932 -0.00925 0.00008 1.90886 A40 1.92388 -0.00006 -0.00102 0.00978 0.00893 1.93281 A41 1.93145 -0.00076 0.00571 -0.01067 -0.00495 1.92650 A42 1.87274 0.00110 -0.00397 0.00323 -0.00073 1.87201 A43 1.93435 0.00042 0.00126 -0.00242 -0.00181 1.93254 A44 2.33998 -0.00223 0.00718 -0.00554 0.00191 2.34189 A45 2.00884 0.00181 -0.00839 0.00804 -0.00009 2.00875 A46 1.93472 0.00116 0.00360 0.00324 0.00520 1.93992 A47 2.32315 -0.00171 0.00608 0.00172 0.00807 2.33121 A48 2.02270 0.00049 -0.00795 -0.00366 -0.01129 2.01141 A49 1.90950 -0.00081 -0.00156 0.00417 0.00144 1.91094 D1 -1.01716 0.00017 -0.00528 0.00593 0.00083 -1.01634 D2 -3.12169 -0.00040 -0.00352 -0.00534 -0.00881 -3.13049 D3 2.13190 -0.00029 -0.00159 -0.01600 -0.01754 2.11436 D4 -0.04197 0.00034 0.01448 0.01229 0.02676 -0.01521 D5 3.11834 0.00112 0.01668 0.02560 0.04221 -3.12263 D6 3.09152 0.00084 0.01048 0.03611 0.04664 3.13816 D7 -1.07143 -0.00023 -0.00805 -0.02956 -0.03778 -1.10921 D8 1.06538 -0.00046 -0.00975 -0.03399 -0.04406 1.02131 D9 1.06267 -0.00042 -0.01419 -0.02700 -0.04125 1.02143 D10 -0.91027 -0.00049 0.01273 -0.04856 -0.03553 -0.94580 D11 -3.02369 -0.00078 0.02051 -0.06523 -0.04456 -3.06825 D12 1.09653 -0.00209 0.01674 -0.06210 -0.04577 1.05076 D13 1.01882 0.00076 -0.01012 0.01261 0.00228 1.02110 D14 -2.14011 0.00002 -0.01211 0.00032 -0.01186 -2.15197 D15 -3.11710 -0.00065 -0.00008 -0.01263 -0.01271 -3.12980 D16 -0.86943 -0.00062 -0.00611 -0.03766 -0.04342 -0.91284 D17 1.28963 -0.00004 -0.00823 -0.03776 -0.04565 1.24399 D18 -3.03749 0.00060 -0.01013 -0.01804 -0.02815 -3.06564 D19 3.09518 0.00020 0.00412 -0.02262 -0.01867 3.07651 D20 -1.13714 0.00036 0.01345 -0.02171 -0.00834 -1.14549 D21 1.06985 0.00039 -0.00085 -0.01621 -0.01663 1.05322 D22 -0.13439 0.00035 0.01345 0.04539 0.05898 -0.07541 D23 -2.28637 0.00001 0.01021 0.05381 0.06401 -2.22236 D24 1.99210 -0.00027 0.01997 0.03711 0.05704 2.04914 D25 -1.96429 -0.00001 -0.01201 -0.02495 -0.03595 -2.00024 D26 1.17125 0.00062 -0.02495 -0.00821 -0.03283 1.13843 D27 2.16911 0.00024 -0.01496 -0.01333 -0.02825 2.14086 D28 2.26247 -0.00014 -0.03396 -0.06215 -0.09688 2.16559 D29 -0.79612 0.00082 -0.05540 -0.08246 -0.13841 -0.93453 D30 0.20612 0.00000 -0.02786 -0.06396 -0.09179 0.11433 D31 -0.06299 0.00029 -0.01286 0.06132 0.04852 -0.01448 D32 2.03529 0.00093 -0.02420 0.07654 0.05240 2.08769 D33 -2.12475 -0.00008 -0.00994 0.02999 0.02034 -2.10441 D34 0.03842 -0.00032 -0.00636 -0.03079 -0.03706 0.00136 D35 -3.09837 -0.00081 0.00406 -0.04403 -0.03955 -3.13792 D36 -0.15855 0.00022 0.02212 0.06110 0.08308 -0.07547 D37 2.91571 -0.00067 0.04045 0.07779 0.11720 3.03291 Item Value Threshold Converged? Maximum Force 0.008235 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.400195 0.001800 NO RMS Displacement 0.064229 0.001200 NO Predicted change in Energy=-2.113060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040615 0.098776 -0.045577 2 6 0 -0.070274 -0.021183 1.438802 3 6 0 2.353028 0.025358 0.554661 4 6 0 1.303187 0.112384 -0.508683 5 1 0 -0.870083 0.155590 -0.648161 6 1 0 1.610325 0.209000 -1.552347 7 6 0 0.653277 -1.333561 1.816528 8 1 0 0.126587 -2.208581 1.361671 9 6 0 2.123914 -1.271165 1.339746 10 1 0 2.395730 -2.162280 0.720325 11 1 0 3.387545 0.051407 0.135383 12 1 0 -1.133537 -0.040490 1.784099 13 6 0 2.128856 1.192886 1.533619 14 1 0 2.867257 1.098846 2.373018 15 1 0 2.315817 2.156292 1.000788 16 6 0 0.698069 1.155337 2.064204 17 1 0 0.691005 1.039129 3.182344 18 1 0 0.171141 2.108571 1.827470 19 6 0 0.750890 -1.518355 3.315184 20 6 0 2.919844 -1.272373 2.624800 21 8 0 2.088350 -1.475925 3.734370 22 8 0 -0.065494 -1.688431 4.206034 23 8 0 4.099974 -1.099510 2.883460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493341 0.000000 3 C 2.390174 2.579974 0.000000 4 C 1.344894 2.386825 1.496811 0.000000 5 H 1.093484 2.241954 3.442701 2.178170 0.000000 6 H 2.178646 3.438658 2.241610 1.092201 2.640612 7 C 2.427834 1.545490 2.515576 2.814204 3.257743 8 H 2.704004 2.197593 3.255578 3.204604 3.259154 9 C 2.852366 2.527197 1.532913 2.450406 3.866707 10 H 3.353439 3.343902 2.194317 2.806815 4.232117 11 H 3.352153 3.696036 1.116556 2.182450 4.330380 12 H 2.178472 1.118093 3.697566 3.349304 2.454331 13 C 2.837549 2.513787 1.540044 2.453612 3.850946 14 H 3.852226 3.279681 2.173299 3.423977 4.897444 15 H 3.241110 3.259859 2.177451 2.735229 4.107530 16 C 2.449437 1.538076 2.508877 2.841419 3.288696 17 H 3.424433 2.178014 3.270286 3.854517 4.229705 18 H 2.750384 2.178347 3.274210 3.274737 3.320697 19 C 3.796619 2.537054 3.545473 4.193602 4.597580 20 C 4.159438 3.451503 2.508159 3.788120 5.207197 21 O 4.578307 3.470672 3.526252 4.598120 5.533601 22 O 4.613194 3.230683 4.703067 5.229223 5.254615 23 O 5.147188 4.543214 3.120969 4.560410 6.224877 6 7 8 9 10 6 H 0.000000 7 C 3.826846 0.000000 8 H 4.066654 1.118015 0.000000 9 C 3.289204 1.547251 2.206477 0.000000 10 H 3.377109 2.219139 2.358490 1.118773 0.000000 11 H 2.455967 3.495798 4.152731 2.190080 2.495249 12 H 4.326996 2.205854 2.543026 3.510413 4.253156 13 C 3.280258 2.939440 3.950776 2.471672 3.462631 14 H 4.216656 3.335864 4.412841 2.690197 3.686283 15 H 3.287576 3.950765 4.896436 3.449519 4.328407 16 C 3.848013 2.501592 3.483689 2.906163 3.961647 17 H 4.894033 2.737980 3.765772 3.284182 4.383680 18 H 4.135551 3.475751 4.342437 3.933677 4.941127 19 C 5.235956 1.513158 2.163880 2.418398 3.139018 20 C 4.621457 2.407151 3.205350 1.511579 2.166485 21 O 5.569278 2.399545 3.164648 2.403625 3.106451 22 O 6.290275 2.520378 2.897905 3.630870 4.293288 23 O 5.252326 3.615639 4.397009 2.513430 2.951793 11 12 13 14 15 11 H 0.000000 12 H 4.813200 0.000000 13 C 2.200531 3.496736 0.000000 14 H 2.524844 4.201341 1.121904 0.000000 15 H 2.515565 4.163829 1.116698 1.818046 0.000000 16 C 3.488881 2.205276 1.526460 2.191787 2.179420 17 H 4.186991 2.539610 2.193023 2.322638 2.940622 18 H 4.176163 2.514464 2.181163 2.930223 2.298982 19 C 4.418963 2.842424 3.524712 3.495201 4.616108 20 C 2.858030 4.319053 2.809598 2.385129 3.841615 21 O 4.119874 4.030457 3.459407 3.014867 4.551616 22 O 5.614331 3.118043 4.500995 4.441834 5.543116 23 O 3.063347 5.451583 3.310960 2.571559 4.162681 16 17 18 19 20 16 C 0.000000 17 H 1.124185 0.000000 18 H 1.114608 1.802678 0.000000 19 C 2.952350 2.561632 3.962827 0.000000 20 C 3.338312 3.259083 4.429660 2.289432 0.000000 21 O 3.412605 2.929642 4.490052 1.402254 1.401414 22 O 3.641082 3.009952 4.486734 1.220255 3.403770 23 O 4.162748 4.035366 5.180987 3.402673 1.220448 21 22 23 21 O 0.000000 22 O 2.215100 0.000000 23 O 2.216387 4.409893 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 -2.299128 -0.878654 -0.517782 2 6 0 -1.027733 -1.335865 0.118284 3 6 0 -1.205272 1.220170 -0.184088 4 6 0 -2.388403 0.452721 -0.685749 5 1 0 -3.049316 -1.619113 -0.808719 6 1 0 -3.233241 0.997472 -1.112831 7 6 0 0.112247 -0.833458 -0.796359 8 1 0 0.039732 -1.315457 -1.802528 9 6 0 0.037455 0.707001 -0.920370 10 1 0 0.027802 1.035559 -1.989767 11 1 0 -1.319037 2.321447 -0.328808 12 1 0 -0.985963 -2.447524 0.230537 13 6 0 -1.021179 0.879386 1.306453 14 1 0 -0.096402 1.395424 1.676805 15 1 0 -1.898415 1.265358 1.879599 16 6 0 -0.904218 -0.632594 1.480572 17 1 0 0.084706 -0.905073 1.940546 18 1 0 -1.701171 -1.007456 2.163723 19 6 0 1.477885 -1.097325 -0.200494 20 6 0 1.301925 1.184922 -0.243926 21 8 0 2.128559 0.107434 0.101988 22 8 0 2.109053 -2.107276 0.065301 23 8 0 1.716117 2.285035 0.084235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3006196 0.9190037 0.6838987 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 432.4385764557 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= 10.559511 Diff= 0.622D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -3.197339 Diff=-0.138D+02 RMSDP= 0.550D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= -4.185234 Diff=-0.988D+00 RMSDP= 0.269D-02. It= 4 PL= 0.511D-02 DiagD=F ESCF= -4.352029 Diff=-0.167D+00 RMSDP= 0.331D-03. It= 5 PL= 0.213D-02 DiagD=F ESCF= -4.304731 Diff= 0.473D-01 RMSDP= 0.152D-03. It= 6 PL= 0.114D-02 DiagD=F ESCF= -4.305301 Diff=-0.570D-03 RMSDP= 0.163D-03. It= 7 PL= 0.181D-03 DiagD=F ESCF= -4.305720 Diff=-0.419D-03 RMSDP= 0.141D-04. It= 8 PL= 0.107D-03 DiagD=F ESCF= -4.305511 Diff= 0.209D-03 RMSDP= 0.893D-05. It= 9 PL= 0.712D-04 DiagD=F ESCF= -4.305512 Diff=-0.172D-05 RMSDP= 0.157D-04. It= 10 PL= 0.118D-04 DiagD=F ESCF= -4.305516 Diff=-0.323D-05 RMSDP= 0.102D-05. It= 11 PL= 0.790D-05 DiagD=F ESCF= -4.305514 Diff= 0.194D-05 RMSDP= 0.653D-06. It= 12 PL= 0.504D-05 DiagD=F ESCF= -4.305514 Diff=-0.932D-08 RMSDP= 0.108D-05. It= 13 PL= 0.884D-06 DiagD=F ESCF= -4.305514 Diff=-0.157D-07 RMSDP= 0.920D-07. Energy= -0.158227813599 NIter= 14. Dipole moment= -1.937756 -0.142397 -0.691942 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000297625 -0.000608848 -0.008208432 2 6 0.002827524 -0.003212302 0.006111677 3 6 0.001982922 0.003474243 0.002407795 4 6 -0.002647880 0.001351358 -0.001966166 5 1 0.000385175 0.000753691 -0.000856039 6 1 -0.000776708 -0.000448061 -0.001255691 7 6 -0.003820579 0.001721077 0.003418383 8 1 -0.001874828 -0.000441234 0.000309281 9 6 0.000188628 0.000916061 0.001937823 10 1 0.000167697 -0.000195619 0.000046678 11 1 0.001320850 0.000047543 -0.000052360 12 1 0.000730351 -0.000395185 0.001393649 13 6 -0.002044070 -0.001280100 -0.001879943 14 1 -0.000826366 0.003548094 -0.000212975 15 1 0.000997735 0.001079314 0.000196186 16 6 0.000181833 -0.003632443 0.002918681 17 1 0.001007174 0.000226594 -0.001887088 18 1 -0.001410221 0.002004742 -0.001177451 19 6 0.004160093 0.000813103 0.001152111 20 6 0.000142927 -0.002298861 0.005471635 21 8 -0.001160786 -0.000273070 -0.004058683 22 8 -0.000260934 -0.000077144 -0.002827527 23 8 0.000431839 -0.003072950 -0.000981546 ------------------------------------------------------------------- Cartesian Forces: Max 0.008208432 RMS 0.002264076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008254488 RMS 0.001513344 Search for a local minimum. Step number 9 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6441423E-03 0.1305423E-01 0.4934357E-01 Update second derivatives using D2CorL and points 8 9 Trust test= 1.12D+00 RLast= 5.35D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 2.85944992D-04. Quartic linear search produced a step of 0.25104. Iteration 1 RMS(Cart)= 0.04440048 RMS(Int)= 0.01869548 Iteration 2 RMS(Cart)= 0.02003216 RMS(Int)= 0.00036324 Iteration 3 RMS(Cart)= 0.00016777 RMS(Int)= 0.00034130 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00034130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82201 0.00825 -0.00566 0.03464 0.02914 2.85114 R2 2.54148 -0.00094 0.00103 -0.00013 0.00124 2.54272 R3 2.06638 0.00019 0.00031 0.00154 0.00185 2.06824 R4 2.92055 -0.00345 0.00477 -0.01123 -0.00652 2.91403 R5 2.11289 -0.00026 -0.00094 -0.00197 -0.00292 2.10997 R6 2.90654 -0.00062 0.00015 -0.00116 -0.00103 2.90551 R7 2.82856 0.00481 -0.00321 0.01789 0.01481 2.84337 R8 2.89679 0.00314 -0.00250 0.01883 0.01633 2.91312 R9 2.10998 0.00124 -0.00201 0.00201 0.00000 2.10999 R10 2.91026 -0.00164 0.00208 -0.00597 -0.00382 2.90644 R11 2.06396 0.00094 -0.00122 0.00185 0.00063 2.06459 R12 2.11274 0.00110 -0.00197 0.00083 -0.00114 2.11160 R13 2.92388 0.00095 -0.00189 0.00051 -0.00194 2.92194 R14 2.85945 -0.00269 0.00270 -0.00815 -0.00539 2.85407 R15 2.11418 0.00017 -0.00083 -0.00004 -0.00087 2.11331 R16 2.85647 0.00043 -0.00072 0.00240 0.00155 2.85802 R17 2.12009 0.00127 -0.00467 -0.00431 -0.00906 2.11104 R18 2.11025 0.00100 -0.00162 0.00168 0.00006 2.11031 R19 2.88459 -0.00015 0.00158 -0.00071 0.00081 2.88540 R20 4.85954 0.00425 0.10641 0.29929 0.40553 5.26508 R21 2.12440 -0.00191 0.00116 -0.00397 -0.00281 2.12159 R22 2.10630 0.00263 -0.00389 0.00326 -0.00063 2.10568 R23 2.64988 -0.00253 0.00055 -0.00575 -0.00490 2.64497 R24 2.30595 -0.00188 0.00009 -0.00168 -0.00158 2.30436 R25 2.64829 -0.00302 0.00125 -0.00538 -0.00397 2.64431 R26 2.30631 -0.00186 0.00044 -0.00103 -0.00051 2.30580 A1 1.99632 -0.00116 0.00171 -0.00285 -0.00181 1.99452 A2 2.08299 0.00158 -0.00039 0.01053 0.00915 2.09215 A3 2.20381 -0.00041 -0.00132 -0.00685 -0.00913 2.19468 A4 1.85083 0.00132 -0.00125 0.00271 0.00116 1.85199 A5 1.95948 0.00147 -0.00171 0.01221 0.01061 1.97009 A6 1.88140 -0.00048 -0.00284 0.00421 0.00126 1.88266 A7 1.93378 -0.00208 0.00345 -0.01223 -0.00870 1.92508 A8 1.89262 0.00056 0.00071 0.00040 0.00125 1.89387 A9 1.94195 -0.00069 0.00150 -0.00676 -0.00530 1.93664 A10 1.88408 -0.00004 -0.00189 -0.00075 -0.00303 1.88105 A11 1.96246 0.00016 -0.00144 0.00359 0.00227 1.96473 A12 1.88117 0.00056 -0.00120 -0.00529 -0.00662 1.87454 A13 1.92894 0.00015 -0.00117 -0.00205 -0.00304 1.92589 A14 1.86909 -0.00059 0.00449 0.00731 0.01187 1.88096 A15 1.93465 -0.00027 0.00147 -0.00262 -0.00107 1.93358 A16 1.99681 -0.00042 0.00025 -0.00451 -0.00476 1.99204 A17 2.20674 -0.00088 0.00093 -0.00353 -0.00336 2.20337 A18 2.07915 0.00132 -0.00126 0.01013 0.00811 2.08726 A19 1.92263 -0.00083 -0.00111 -0.00961 -0.01065 1.91198 A20 1.91286 -0.00061 0.00412 -0.00475 -0.00114 1.91172 A21 1.95624 0.00140 -0.00320 0.00446 0.00207 1.95831 A22 1.93260 0.00198 -0.00286 0.01385 0.01122 1.94382 A23 1.91532 -0.00105 0.00235 -0.00313 -0.00059 1.91473 A24 1.82224 -0.00083 0.00073 0.00016 0.00003 1.82228 A25 1.91133 0.00044 -0.00205 0.00576 0.00323 1.91456 A26 1.93244 -0.00040 -0.00031 -0.00669 -0.00681 1.92563 A27 1.93625 0.00194 0.00007 0.01622 0.01719 1.95344 A28 1.94918 -0.00006 0.00085 -0.00525 -0.00428 1.94490 A29 1.81160 -0.00067 0.00195 0.00165 0.00250 1.81410 A30 1.91997 -0.00122 -0.00038 -0.01078 -0.01101 1.90896 A31 1.89257 -0.00046 0.00531 0.00201 0.00750 1.90007 A32 1.90325 0.00109 -0.00287 0.00336 0.00055 1.90381 A33 1.91638 -0.00017 0.00109 -0.00100 -0.00021 1.91617 A34 1.89560 -0.00094 0.00097 -0.00721 -0.00619 1.88941 A35 1.93348 -0.00048 -0.00029 -0.00236 -0.00282 1.93066 A36 1.92198 0.00096 -0.00403 0.00518 0.00123 1.92321 A37 1.92380 0.00065 -0.00089 0.00280 0.00174 1.92555 A38 1.89887 0.00065 0.00008 0.00613 0.00630 1.90516 A39 1.90886 -0.00087 0.00002 -0.00486 -0.00483 1.90403 A40 1.93281 -0.00108 0.00224 -0.00645 -0.00416 1.92865 A41 1.92650 -0.00016 -0.00124 -0.00265 -0.00388 1.92262 A42 1.87201 0.00081 -0.00018 0.00516 0.00498 1.87699 A43 1.93254 0.00129 -0.00045 0.00403 0.00302 1.93556 A44 2.34189 -0.00305 0.00048 -0.01235 -0.01162 2.33026 A45 2.00875 0.00176 -0.00002 0.00834 0.00857 2.01732 A46 1.93992 -0.00007 0.00130 -0.00084 -0.00070 1.93922 A47 2.33121 -0.00174 0.00202 -0.00228 -0.00002 2.33119 A48 2.01141 0.00180 -0.00284 0.00403 0.00137 2.01278 A49 1.91094 0.00038 0.00036 0.00202 0.00172 1.91266 D1 -1.01634 -0.00118 0.00021 -0.03744 -0.03720 -1.05354 D2 -3.13049 -0.00035 -0.00221 -0.03131 -0.03347 3.11922 D3 2.11436 -0.00022 -0.00440 0.03927 0.03518 2.14954 D4 -0.01521 -0.00030 0.00672 0.04673 0.05320 0.03798 D5 -3.12263 -0.00111 0.01060 -0.02627 -0.01564 -3.13827 D6 3.13816 -0.00135 0.01171 -0.03634 -0.02429 3.11387 D7 -1.10921 -0.00086 -0.00949 -0.02382 -0.03338 -1.14259 D8 1.02131 0.00067 -0.01106 -0.01590 -0.02704 0.99427 D9 1.02143 0.00056 -0.01036 -0.01434 -0.02480 0.99663 D10 -0.94580 -0.00021 -0.00892 0.00034 -0.00854 -0.95434 D11 -3.06825 0.00031 -0.01119 0.00263 -0.00855 -3.07680 D12 1.05076 0.00137 -0.01149 0.00586 -0.00590 1.04485 D13 1.02110 -0.00089 0.00057 -0.03207 -0.03169 0.98940 D14 -2.15197 -0.00019 -0.00298 0.03489 0.03193 -2.12004 D15 -3.12980 -0.00063 -0.00319 -0.03287 -0.03616 3.11723 D16 -0.91284 -0.00051 -0.01090 -0.02496 -0.03580 -0.94864 D17 1.24399 -0.00055 -0.01146 -0.03216 -0.04358 1.20041 D18 -3.06564 -0.00078 -0.00707 -0.02762 -0.03470 -3.10034 D19 3.07651 0.00041 -0.00469 0.00759 0.00275 3.07926 D20 -1.14549 -0.00037 -0.00209 0.00199 -0.00008 -1.14556 D21 1.05322 0.00047 -0.00417 0.00740 0.00361 1.05683 D22 -0.07541 -0.00017 0.01481 0.03432 0.04917 -0.02625 D23 -2.22236 0.00007 0.01607 0.04236 0.05846 -2.16390 D24 2.04914 -0.00032 0.01432 0.02817 0.04238 2.09152 D25 -2.00024 -0.00056 -0.00902 -0.04129 -0.04980 -2.05004 D26 1.13843 0.00056 -0.00824 -0.02887 -0.03690 1.10153 D27 2.14086 0.00029 -0.00709 -0.02982 -0.03720 2.10366 D28 2.16559 0.00042 -0.02432 -0.03354 -0.05844 2.10715 D29 -0.93453 0.00076 -0.03475 -0.06287 -0.09805 -1.03259 D30 0.11433 -0.00065 -0.02304 -0.04895 -0.07207 0.04226 D31 -0.01448 -0.00016 0.01218 0.00651 0.01859 0.00411 D32 2.08769 0.00038 0.01315 0.01182 0.02490 2.11259 D33 -2.10441 0.00083 0.00511 0.00614 0.01119 -2.09322 D34 0.00136 0.00071 -0.00930 0.01523 0.00609 0.00745 D35 -3.13792 -0.00016 -0.00993 0.00543 -0.00425 3.14102 D36 -0.07547 -0.00006 0.02086 0.02253 0.04332 -0.03214 D37 3.03291 -0.00042 0.02942 0.04588 0.07505 3.10796 Item Value Threshold Converged? Maximum Force 0.008254 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.357753 0.001800 NO RMS Displacement 0.052019 0.001200 NO Predicted change in Energy=-1.218837D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048796 0.069787 -0.065130 2 6 0 -0.075423 -0.035142 1.434842 3 6 0 2.356216 0.049237 0.571708 4 6 0 1.316099 0.140790 -0.511684 5 1 0 -0.851764 0.140732 -0.683037 6 1 0 1.629641 0.224045 -1.554944 7 6 0 0.660570 -1.329567 1.835673 8 1 0 0.122691 -2.212250 1.411211 9 6 0 2.123146 -1.268038 1.337777 10 1 0 2.371019 -2.144178 0.688496 11 1 0 3.397489 0.085879 0.170325 12 1 0 -1.136333 -0.069658 1.781191 13 6 0 2.106564 1.210789 1.548431 14 1 0 2.825726 1.128212 2.399269 15 1 0 2.296556 2.177347 1.022360 16 6 0 0.666854 1.160304 2.054466 17 1 0 0.646253 1.067150 3.173104 18 1 0 0.132217 2.100300 1.785799 19 6 0 0.779548 -1.477865 3.333964 20 6 0 2.943186 -1.335994 2.606742 21 8 0 2.121918 -1.481672 3.730293 22 8 0 -0.035283 -1.599660 4.232959 23 8 0 4.140335 -1.288824 2.837920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508760 0.000000 3 C 2.393777 2.581663 0.000000 4 C 1.345551 2.399218 1.504647 0.000000 5 H 1.094464 2.262532 3.445851 2.174624 0.000000 6 H 2.177709 3.451557 2.254133 1.092535 2.631451 7 C 2.438341 1.542040 2.524663 2.846358 3.285245 8 H 2.718958 2.186232 3.287510 3.264743 3.297266 9 C 2.839164 2.522530 1.541556 2.461022 3.862436 10 H 3.295802 3.315139 2.196572 2.788256 4.181896 11 H 3.356999 3.697940 1.116557 2.190967 4.334441 12 H 2.198380 1.116548 3.697956 3.363924 2.489511 13 C 2.853046 2.515216 1.538024 2.452306 3.856964 14 H 3.860683 3.271113 2.173617 3.424562 4.898945 15 H 3.267548 3.269791 2.176121 2.731694 4.119235 16 C 2.462501 1.537530 2.507386 2.836556 3.292363 17 H 3.440617 2.181150 3.275268 3.858043 4.239355 18 H 2.748796 2.174028 3.259915 3.243406 3.302011 19 C 3.805662 2.533592 3.528169 4.206773 4.627887 20 C 4.182417 3.489637 2.530763 3.814824 5.234980 21 O 4.594572 3.491396 3.517845 4.612601 5.563494 22 O 4.611690 3.206055 4.673637 5.231351 5.278506 23 O 5.197520 4.616596 3.179498 4.608683 6.273901 6 7 8 9 10 6 H 0.000000 7 C 3.853453 0.000000 8 H 4.123653 1.117412 0.000000 9 C 3.292066 1.546226 2.213312 0.000000 10 H 3.345318 2.214778 2.362611 1.118315 0.000000 11 H 2.474051 3.502513 4.188734 2.195446 2.509043 12 H 4.343579 2.195267 2.512514 3.500990 4.218902 13 C 3.291209 2.937144 3.958760 2.487817 3.473504 14 H 4.228941 3.323586 4.409234 2.713374 3.720489 15 H 3.301918 3.954286 4.913803 3.464136 4.335043 16 C 3.851154 2.499473 3.476206 2.920834 3.961017 17 H 4.902277 2.744663 3.759368 3.317037 4.411431 18 H 4.113779 3.470682 4.328798 3.938302 4.922591 19 C 5.246006 1.510306 2.160501 2.415377 3.158363 20 C 4.634517 2.409342 3.186269 1.512400 2.158750 21 O 5.575441 2.397552 3.147823 2.402035 3.123058 22 O 6.292670 2.510805 2.891796 3.626412 4.318565 23 O 5.281062 3.621454 4.362302 2.513944 2.912410 11 12 13 14 15 11 H 0.000000 12 H 4.814002 0.000000 13 C 2.197973 3.494295 0.000000 14 H 2.526175 4.185072 1.117112 0.000000 15 H 2.512420 4.172479 1.116728 1.810134 0.000000 16 C 3.487225 2.199765 1.526887 2.186469 2.180722 17 H 4.189137 2.531277 2.189224 2.313580 2.929460 18 H 4.162889 2.513554 2.178444 2.928531 2.296331 19 C 4.394032 2.839850 3.489693 3.442693 4.583165 20 C 2.857313 4.350588 2.882024 2.475712 3.907936 21 O 4.093613 4.050799 3.465560 3.013049 4.555417 22 O 5.579423 3.092633 4.437660 4.357646 5.478248 23 O 3.091552 5.517813 3.470890 2.786158 4.325521 16 17 18 19 20 16 C 0.000000 17 H 1.122699 0.000000 18 H 1.114276 1.804507 0.000000 19 C 2.934237 2.553574 3.952103 0.000000 20 C 3.423185 3.372205 4.514821 2.286987 0.000000 21 O 3.450455 2.997422 4.535470 1.399659 1.399311 22 O 3.585558 2.949518 4.439184 1.219416 3.403731 23 O 4.321701 4.227478 5.353329 3.402452 1.220178 21 22 23 21 O 0.000000 22 O 2.218132 0.000000 23 O 2.215294 4.413450 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 -2.331135 -0.750460 -0.615171 2 6 0 -1.084119 -1.311072 0.022810 3 6 0 -1.156212 1.267234 -0.087308 4 6 0 -2.379555 0.593829 -0.647595 5 1 0 -3.123865 -1.427050 -0.949319 6 1 0 -3.188748 1.201283 -1.059710 7 6 0 0.097858 -0.796587 -0.823430 8 1 0 0.042440 -1.236023 -1.849312 9 6 0 0.066517 0.748625 -0.869852 10 1 0 0.042506 1.125454 -1.922493 11 1 0 -1.213373 2.380579 -0.149719 12 1 0 -1.078587 -2.427055 0.057903 13 6 0 -1.007388 0.809370 1.373421 14 1 0 -0.068505 1.244321 1.794440 15 1 0 -1.869758 1.197549 1.967320 16 6 0 -0.968539 -0.715752 1.435692 17 1 0 -0.011015 -1.065862 1.905822 18 1 0 -1.808560 -1.096042 2.061276 19 6 0 1.432977 -1.126825 -0.199389 20 6 0 1.368782 1.159172 -0.219537 21 8 0 2.133594 0.039932 0.127504 22 8 0 2.003618 -2.173297 0.057985 23 8 0 1.868083 2.238070 0.055255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971813 0.9096218 0.6781470 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 431.4357843052 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= 10.297791 Diff= 0.596D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -3.268267 Diff=-0.136D+02 RMSDP= 0.539D-02. It= 3 PL= 0.167D-01 DiagD=F ESCF= -4.224814 Diff=-0.957D+00 RMSDP= 0.259D-02. It= 4 PL= 0.444D-02 DiagD=F ESCF= -4.381368 Diff=-0.157D+00 RMSDP= 0.304D-03. It= 5 PL= 0.205D-02 DiagD=F ESCF= -4.336440 Diff= 0.449D-01 RMSDP= 0.132D-03. It= 6 PL= 0.102D-02 DiagD=F ESCF= -4.336887 Diff=-0.447D-03 RMSDP= 0.128D-03. It= 7 PL= 0.763D-04 DiagD=F ESCF= -4.337160 Diff=-0.273D-03 RMSDP= 0.803D-05. It= 8 PL= 0.620D-04 DiagD=F ESCF= -4.337028 Diff= 0.132D-03 RMSDP= 0.445D-05. It= 9 PL= 0.377D-04 DiagD=F ESCF= -4.337029 Diff=-0.455D-06 RMSDP= 0.619D-05. It= 10 PL= 0.938D-05 DiagD=F ESCF= -4.337029 Diff=-0.555D-06 RMSDP= 0.583D-06. It= 11 PL= 0.551D-05 DiagD=F ESCF= -4.337029 Diff= 0.290D-06 RMSDP= 0.387D-06. It= 12 PL= 0.382D-05 DiagD=F ESCF= -4.337029 Diff=-0.309D-08 RMSDP= 0.721D-06. It= 13 PL= 0.311D-06 DiagD=F ESCF= -4.337029 Diff=-0.663D-08 RMSDP= 0.362D-07. Energy= -0.159386000740 NIter= 14. Dipole moment= -1.957359 -0.053579 -0.665183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000934013 0.006262156 0.002542531 2 6 0.004244698 -0.002494431 -0.003777095 3 6 -0.001715118 0.000548687 0.001670108 4 6 -0.001094145 -0.006979090 0.003745334 5 1 0.000493670 -0.001475445 0.000979893 6 1 -0.000131594 0.001186145 -0.000214535 7 6 -0.002859805 0.004494248 0.000002843 8 1 -0.000911255 -0.001667157 -0.000011706 9 6 0.001253272 0.004385480 -0.000959811 10 1 0.000417874 -0.000334546 -0.000798001 11 1 0.000765475 -0.000308549 -0.000278915 12 1 -0.000515619 0.000117929 -0.000185623 13 6 -0.003321723 -0.002606837 -0.002517219 14 1 0.001246597 0.001357298 0.001907266 15 1 0.000697038 0.001207009 -0.000232810 16 6 0.000639490 -0.003337498 0.000256292 17 1 0.000337380 -0.000060218 -0.001200959 18 1 -0.001690453 0.002434087 -0.000784031 19 6 0.002531641 -0.000579914 0.000140020 20 6 0.000437701 -0.000817177 0.001705483 21 8 -0.000856075 -0.000369905 -0.001053087 22 8 -0.000845781 -0.000128634 0.000142946 23 8 -0.000057282 -0.000833637 -0.001078924 ------------------------------------------------------------------- Cartesian Forces: Max 0.006979090 RMS 0.002037596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004648705 RMS 0.001126659 Search for a local minimum. Step number 10 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4988841E-04 0.7323701E-02 0.6811913E-02 Update second derivatives using D2CorL and points 9 10 Trust test= 9.50D-01 RLast= 4.75D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 1.42255324D-04. Quartic linear search produced a step of -0.03842. Iteration 1 RMS(Cart)= 0.02124322 RMS(Int)= 0.00247184 Iteration 2 RMS(Cart)= 0.00270612 RMS(Int)= 0.00048554 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00048554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85114 -0.00465 -0.00112 0.00332 0.00240 2.85354 R2 2.54272 -0.00243 -0.00005 -0.00333 -0.00294 2.53978 R3 2.06824 -0.00106 -0.00007 -0.00143 -0.00150 2.06674 R4 2.91403 -0.00280 0.00025 -0.00943 -0.00922 2.90481 R5 2.10997 0.00043 0.00011 -0.00090 -0.00079 2.10918 R6 2.90551 -0.00201 0.00004 -0.00692 -0.00697 2.89854 R7 2.84337 -0.00233 -0.00057 0.00548 0.00508 2.84845 R8 2.91312 -0.00385 -0.00063 0.00016 -0.00052 2.91260 R9 2.10999 0.00080 0.00000 0.00198 0.00198 2.11197 R10 2.90644 -0.00167 0.00015 -0.00379 -0.00368 2.90276 R11 2.06459 0.00026 -0.00002 0.00115 0.00113 2.06572 R12 2.11160 0.00176 0.00004 0.00272 0.00276 2.11436 R13 2.92194 0.00083 0.00007 0.00023 0.00008 2.92203 R14 2.85407 0.00016 0.00021 -0.00284 -0.00273 2.85133 R15 2.11331 0.00082 0.00003 0.00125 0.00129 2.11459 R16 2.85802 -0.00056 -0.00006 -0.00037 -0.00032 2.85770 R17 2.11104 0.00289 0.00035 0.00028 0.00061 2.11165 R18 2.11031 0.00127 0.00000 0.00271 0.00271 2.11302 R19 2.88540 -0.00086 -0.00003 -0.00257 -0.00284 2.88256 R20 5.26508 0.00151 -0.01558 0.24177 0.22615 5.49122 R21 2.12159 -0.00120 0.00011 -0.00427 -0.00416 2.11743 R22 2.10568 0.00305 0.00002 0.00615 0.00617 2.11185 R23 2.64497 -0.00075 0.00019 -0.00289 -0.00274 2.64223 R24 2.30436 0.00068 0.00006 0.00020 0.00026 2.30462 R25 2.64431 -0.00050 0.00015 -0.00171 -0.00149 2.64283 R26 2.30580 -0.00098 0.00002 -0.00051 -0.00047 2.30533 A1 1.99452 0.00014 0.00007 -0.00063 -0.00157 1.99294 A2 2.09215 -0.00062 -0.00035 0.00525 0.00243 2.09457 A3 2.19468 0.00066 0.00035 0.00189 -0.00022 2.19446 A4 1.85199 0.00043 -0.00004 0.01170 0.01170 1.86370 A5 1.97009 -0.00059 -0.00041 0.00203 0.00155 1.97164 A6 1.88266 -0.00056 -0.00005 -0.00711 -0.00707 1.87559 A7 1.92508 0.00059 0.00033 -0.00499 -0.00478 1.92031 A8 1.89387 0.00086 -0.00005 0.00215 0.00225 1.89613 A9 1.93664 -0.00065 0.00020 -0.00316 -0.00308 1.93357 A10 1.88105 -0.00141 0.00012 -0.01685 -0.01665 1.86440 A11 1.96473 0.00064 -0.00009 0.00256 0.00236 1.96709 A12 1.87454 -0.00015 0.00025 0.00528 0.00554 1.88008 A13 1.92589 -0.00072 0.00012 -0.00199 -0.00200 1.92390 A14 1.88096 0.00097 -0.00046 0.00968 0.00941 1.89038 A15 1.93358 0.00066 0.00004 0.00140 0.00134 1.93492 A16 1.99204 0.00080 0.00018 -0.00029 -0.00101 1.99104 A17 2.20337 -0.00055 0.00013 -0.00258 -0.00474 2.19863 A18 2.08726 -0.00014 -0.00031 0.00616 0.00355 2.09081 A19 1.91198 0.00007 0.00041 -0.00369 -0.00329 1.90869 A20 1.91172 -0.00068 0.00004 0.00023 0.00021 1.91193 A21 1.95831 0.00190 -0.00008 0.00699 0.00697 1.96528 A22 1.94382 0.00040 -0.00043 0.00709 0.00669 1.95052 A23 1.91473 -0.00091 0.00002 -0.00633 -0.00630 1.90843 A24 1.82228 -0.00078 0.00000 -0.00397 -0.00397 1.81830 A25 1.91456 0.00010 -0.00012 -0.00123 -0.00163 1.91294 A26 1.92563 -0.00060 0.00026 -0.00770 -0.00739 1.91823 A27 1.95344 0.00086 -0.00066 0.01717 0.01651 1.96995 A28 1.94490 0.00020 0.00016 -0.00329 -0.00312 1.94178 A29 1.81410 0.00023 -0.00010 0.00326 0.00336 1.81746 A30 1.90896 -0.00072 0.00042 -0.00740 -0.00706 1.90190 A31 1.90007 0.00012 -0.00029 0.00157 0.00139 1.90146 A32 1.90381 0.00030 -0.00002 0.00380 0.00378 1.90759 A33 1.91617 -0.00029 0.00001 0.00307 0.00283 1.91900 A34 1.88941 -0.00036 0.00024 -0.00788 -0.00768 1.88172 A35 1.93066 0.00034 0.00011 -0.00574 -0.00555 1.92511 A36 1.92321 -0.00011 -0.00005 0.00514 0.00513 1.92834 A37 1.92555 -0.00003 -0.00007 -0.00278 -0.00312 1.92243 A38 1.90516 0.00012 -0.00024 0.00383 0.00366 1.90882 A39 1.90403 -0.00020 0.00019 -0.00162 -0.00138 1.90264 A40 1.92865 -0.00054 0.00016 -0.00487 -0.00464 1.92401 A41 1.92262 0.00045 0.00015 0.00152 0.00171 1.92433 A42 1.87699 0.00020 -0.00019 0.00414 0.00399 1.88098 A43 1.93556 0.00041 -0.00012 0.00361 0.00345 1.93901 A44 2.33026 -0.00081 0.00045 -0.00875 -0.00829 2.32198 A45 2.01732 0.00041 -0.00033 0.00509 0.00478 2.02210 A46 1.93922 -0.00001 0.00003 -0.00265 -0.00289 1.93633 A47 2.33119 -0.00137 0.00000 -0.00348 -0.00406 2.32714 A48 2.01278 0.00138 -0.00005 0.00622 0.00556 2.01833 A49 1.91266 0.00015 -0.00007 0.00024 0.00033 1.91299 D1 -1.05354 0.00134 0.00143 0.04330 0.04460 -1.00893 D2 3.11922 0.00068 0.00129 0.04049 0.04175 -3.12222 D3 2.14954 -0.00177 -0.00135 -0.06526 -0.06664 2.08290 D4 0.03798 -0.00265 -0.00204 -0.06640 -0.06827 -0.03028 D5 -3.13827 0.00095 0.00060 0.04572 0.04606 -3.09221 D6 3.11387 0.00063 0.00093 0.04973 0.05052 -3.11879 D7 -1.14259 -0.00011 0.00128 -0.00983 -0.00848 -1.15107 D8 0.99427 -0.00001 0.00104 -0.00325 -0.00216 0.99211 D9 0.99663 -0.00021 0.00095 -0.00296 -0.00206 0.99457 D10 -0.95434 -0.00066 0.00033 0.00566 0.00594 -0.94840 D11 -3.07680 -0.00005 0.00033 0.01099 0.01132 -3.06548 D12 1.04485 -0.00001 0.00023 0.01678 0.01712 1.06197 D13 0.98940 0.00224 0.00122 0.05044 0.05173 1.04114 D14 -2.12004 -0.00109 -0.00123 -0.05337 -0.05470 -2.17474 D15 3.11723 0.00077 0.00139 0.03796 0.03937 -3.12659 D16 -0.94864 0.00004 0.00138 -0.01124 -0.00983 -0.95847 D17 1.20041 -0.00005 0.00167 -0.02137 -0.01971 1.18070 D18 -3.10034 0.00063 0.00133 -0.00214 -0.00080 -3.10114 D19 3.07926 -0.00072 -0.00011 0.00640 0.00635 3.08562 D20 -1.14556 -0.00091 0.00000 -0.00001 0.00006 -1.14550 D21 1.05683 0.00051 -0.00014 0.01846 0.01818 1.07501 D22 -0.02625 0.00023 -0.00189 -0.00085 -0.00269 -0.02894 D23 -2.16390 0.00079 -0.00225 0.01199 0.00985 -2.15405 D24 2.09152 0.00012 -0.00163 -0.00070 -0.00230 2.08922 D25 -2.05004 0.00032 0.00191 -0.01675 -0.01486 -2.06490 D26 1.10153 0.00022 0.00142 -0.01010 -0.00866 1.09286 D27 2.10366 -0.00041 0.00143 -0.01232 -0.01091 2.09275 D28 2.10715 0.00075 0.00225 -0.00064 0.00155 2.10871 D29 -1.03259 0.00067 0.00377 -0.06481 -0.06094 -1.09353 D30 0.04226 0.00006 0.00277 -0.00966 -0.00694 0.03532 D31 0.00411 -0.00006 -0.00071 -0.02417 -0.02487 -0.02076 D32 2.11259 -0.00028 -0.00096 -0.02438 -0.02535 2.08724 D33 -2.09322 -0.00023 -0.00043 -0.02445 -0.02489 -2.11811 D34 0.00745 0.00001 -0.00023 0.00969 0.00955 0.01700 D35 3.14102 0.00009 0.00016 0.00425 0.00444 -3.13773 D36 -0.03214 -0.00005 -0.00166 0.00041 -0.00126 -0.03341 D37 3.10796 0.00001 -0.00288 0.05184 0.04914 -3.12609 Item Value Threshold Converged? Maximum Force 0.004649 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.160141 0.001800 NO RMS Displacement 0.023037 0.001200 NO Predicted change in Energy=-6.037063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052928 0.089756 -0.064445 2 6 0 -0.070540 -0.031159 1.435664 3 6 0 2.358950 0.057271 0.577896 4 6 0 1.319800 0.114130 -0.512512 5 1 0 -0.845461 0.101824 -0.688036 6 1 0 1.630580 0.239662 -1.552990 7 6 0 0.662725 -1.320590 1.838842 8 1 0 0.120380 -2.203299 1.416277 9 6 0 2.127260 -1.258334 1.346691 10 1 0 2.372240 -2.131166 0.690718 11 1 0 3.403096 0.094296 0.181118 12 1 0 -1.130314 -0.069350 1.783753 13 6 0 2.095941 1.228809 1.535944 14 1 0 2.819564 1.172174 2.385545 15 1 0 2.274271 2.192923 0.998389 16 6 0 0.663309 1.164497 2.055785 17 1 0 0.660070 1.064355 3.171791 18 1 0 0.114922 2.102921 1.795913 19 6 0 0.781812 -1.476399 3.334904 20 6 0 2.946952 -1.350567 2.614142 21 8 0 2.121850 -1.501255 3.733233 22 8 0 -0.040695 -1.595209 4.227471 23 8 0 4.146385 -1.373567 2.835642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510030 0.000000 3 C 2.394033 2.577984 0.000000 4 C 1.343996 2.397820 1.507333 0.000000 5 H 1.093670 2.264572 3.445695 2.172399 0.000000 6 H 2.174219 3.449523 2.259306 1.093132 2.626390 7 C 2.446105 1.537160 2.523027 2.831789 3.268485 8 H 2.730419 2.180601 3.290024 3.244890 3.267196 9 C 2.848070 2.518769 1.541279 2.447913 3.850611 10 H 3.298784 3.306380 2.191384 2.756219 4.152204 11 H 3.359159 3.695372 1.117607 2.195822 4.336556 12 H 2.200276 1.116130 3.693926 3.362969 2.494030 13 C 2.834182 2.508229 1.536076 2.457859 3.855908 14 H 3.850760 3.271541 2.173193 3.430376 4.901526 15 H 3.238408 3.261270 2.178300 2.741389 4.116971 16 C 2.454181 1.533844 2.507050 2.851385 3.306692 17 H 3.433902 2.179009 3.260169 3.861639 4.253393 18 H 2.741826 2.172205 3.271683 3.276561 3.331175 19 C 3.813094 2.534233 3.527124 4.197835 4.617667 20 C 4.198182 3.497843 2.544416 3.816926 5.234139 21 O 4.608048 3.499511 3.527233 4.612927 5.560792 22 O 4.611769 3.200208 4.669944 5.219216 5.262107 23 O 5.225726 4.641600 3.215531 4.627413 6.285826 6 7 8 9 10 6 H 0.000000 7 C 3.856897 0.000000 8 H 4.131018 1.118872 0.000000 9 C 3.301338 1.546270 2.219317 0.000000 10 H 3.347404 2.213067 2.366962 1.118995 0.000000 11 H 2.483963 3.501369 4.192945 2.194522 2.505003 12 H 4.341876 2.187150 2.500603 3.495211 4.208764 13 C 3.276657 2.940287 3.961885 2.494530 3.475655 14 H 4.218450 3.341364 4.429322 2.732375 3.739598 15 H 3.277056 3.955782 4.913313 3.471901 4.336128 16 C 3.848920 2.494538 3.470705 2.918232 3.955407 17 H 4.893420 2.732164 3.748421 3.298260 4.393017 18 H 4.121178 3.467327 4.322926 3.943266 4.923864 19 C 5.249456 1.508861 2.155692 2.410555 3.154347 20 C 4.650447 2.412402 3.186149 1.512229 2.153878 21 O 5.587154 2.398000 3.141184 2.398880 3.117111 22 O 6.290758 2.505147 2.880717 3.621106 4.314872 23 O 5.309602 3.623852 4.348766 2.511398 2.884831 11 12 13 14 15 11 H 0.000000 12 H 4.811136 0.000000 13 C 2.198029 3.486452 0.000000 14 H 2.522267 4.183906 1.117435 0.000000 15 H 2.519209 4.162436 1.118160 1.806509 0.000000 16 C 3.488000 2.193960 1.525387 2.181338 2.184249 17 H 4.172449 2.533261 2.182834 2.300700 2.933085 18 H 4.177826 2.503901 2.180847 2.920453 2.303678 19 C 4.391422 2.835856 3.504475 3.473997 4.598984 20 C 2.866235 4.353753 2.922313 2.536278 3.952148 21 O 4.099378 4.053072 3.504568 3.074132 4.598864 22 O 5.575580 3.080141 4.447989 4.385451 5.489624 23 O 3.123076 5.536335 3.558918 2.905829 4.427207 16 17 18 19 20 16 C 0.000000 17 H 1.120495 0.000000 18 H 1.117543 1.807995 0.000000 19 C 2.936753 2.548893 3.952817 0.000000 20 C 3.442722 3.372336 4.540537 2.285425 0.000000 21 O 3.470937 3.005722 4.557527 1.398208 1.398523 22 O 3.581595 2.945982 4.428640 1.219552 3.404220 23 O 4.379699 4.267417 5.423993 3.402968 1.219930 21 22 23 21 O 0.000000 22 O 2.220292 0.000000 23 O 2.218268 4.417912 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 -2.343654 -0.713925 -0.627879 2 6 0 -1.099997 -1.296620 -0.000206 3 6 0 -1.145154 1.280191 -0.063530 4 6 0 -2.356764 0.628997 -0.679970 5 1 0 -3.113272 -1.376422 -1.033957 6 1 0 -3.176082 1.249148 -1.052889 7 6 0 0.093831 -0.782989 -0.821071 8 1 0 0.044962 -1.210197 -1.854019 9 6 0 0.082282 0.763132 -0.839155 10 1 0 0.064513 1.156461 -1.886594 11 1 0 -1.186889 2.396227 -0.105580 12 1 0 -1.101660 -2.412648 0.014774 13 6 0 -1.039484 0.791050 1.388745 14 1 0 -0.113815 1.216058 1.848274 15 1 0 -1.915566 1.170168 1.971009 16 6 0 -0.995275 -0.733320 1.422609 17 1 0 -0.039481 -1.083038 1.891293 18 1 0 -1.841109 -1.131418 2.034968 19 6 0 1.421461 -1.135457 -0.196710 20 6 0 1.392718 1.149780 -0.191007 21 8 0 2.141298 0.015374 0.138564 22 8 0 1.970709 -2.196497 0.047885 23 8 0 1.927818 2.221201 0.041272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2969184 0.9039109 0.6748283 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 431.0334114267 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= 9.980392 Diff= 0.564D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -3.324239 Diff=-0.133D+02 RMSDP= 0.524D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.238772 Diff=-0.915D+00 RMSDP= 0.245D-02. It= 4 PL= 0.394D-02 DiagD=F ESCF= -4.381860 Diff=-0.143D+00 RMSDP= 0.274D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -4.340279 Diff= 0.416D-01 RMSDP= 0.114D-03. It= 6 PL= 0.801D-03 DiagD=F ESCF= -4.340622 Diff=-0.343D-03 RMSDP= 0.107D-03. It= 7 PL= 0.804D-04 DiagD=F ESCF= -4.340815 Diff=-0.193D-03 RMSDP= 0.690D-05. It= 8 PL= 0.384D-04 DiagD=F ESCF= -4.340724 Diff= 0.906D-04 RMSDP= 0.395D-05. It= 9 PL= 0.269D-04 DiagD=F ESCF= -4.340725 Diff=-0.343D-06 RMSDP= 0.583D-05. It= 10 PL= 0.787D-05 DiagD=F ESCF= -4.340725 Diff=-0.469D-06 RMSDP= 0.551D-06. It= 11 PL= 0.573D-05 DiagD=F ESCF= -4.340725 Diff= 0.249D-06 RMSDP= 0.372D-06. It= 12 PL= 0.374D-05 DiagD=F ESCF= -4.340725 Diff=-0.292D-08 RMSDP= 0.715D-06. It= 13 PL= 0.335D-06 DiagD=F ESCF= -4.340725 Diff=-0.654D-08 RMSDP= 0.331D-07. Energy= -0.159521827741 NIter= 14. Dipole moment= -1.964637 -0.018746 -0.638923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260831 -0.006583682 0.003284608 2 6 0.000955013 0.000892368 -0.004425871 3 6 -0.001779183 -0.002789187 -0.000245442 4 6 0.001538665 0.005770732 0.003986516 5 1 -0.000123883 0.002027460 0.001174333 6 1 0.000352578 -0.002150373 -0.000010991 7 6 -0.001152567 0.002392553 -0.001242134 8 1 0.000072421 -0.001396284 -0.000240609 9 6 0.001587397 0.004638574 -0.001587505 10 1 0.000566591 -0.000534962 -0.000692730 11 1 -0.000042171 -0.000047670 -0.000255555 12 1 -0.001422610 0.000196724 -0.000478630 13 6 -0.001239042 -0.001876558 -0.001835762 14 1 0.001532335 0.000613165 0.001707434 15 1 0.000010117 0.000240101 -0.000351539 16 6 0.000600861 0.000238640 -0.000525525 17 1 -0.000299676 0.000138889 0.000230039 18 1 -0.000567875 0.000949747 0.000002871 19 6 0.000224903 -0.000438080 0.000905113 20 6 0.000005622 -0.004514386 -0.000910689 21 8 -0.000101972 0.000844282 0.000663863 22 8 -0.000200357 -0.000161201 0.000946553 23 8 -0.000256335 0.001549149 -0.000098346 ------------------------------------------------------------------- Cartesian Forces: Max 0.006583682 RMS 0.001834181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005308810 RMS 0.001034722 Search for a local minimum. Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9306273E-03 0.3596268E-02 0.2587759 Update second derivatives using D2CorL and points 10 11 Trust test= 2.25D-01 RLast= 2.96D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.53700070D-05. Quartic linear search produced a step of -0.43585. Iteration 1 RMS(Cart)= 0.02621308 RMS(Int)= 0.00034931 Iteration 2 RMS(Cart)= 0.00043208 RMS(Int)= 0.00009127 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85354 -0.00531 -0.00105 -0.01480 -0.01584 2.83771 R2 2.53978 0.00001 0.00128 -0.00283 -0.00153 2.53825 R3 2.06674 -0.00055 0.00065 -0.00208 -0.00142 2.06531 R4 2.90481 0.00005 0.00402 -0.00590 -0.00193 2.90288 R5 2.10918 0.00119 0.00034 0.00183 0.00218 2.11136 R6 2.89854 0.00053 0.00304 -0.00375 -0.00069 2.89786 R7 2.84845 -0.00348 -0.00221 -0.00451 -0.00671 2.84174 R8 2.91260 -0.00320 0.00023 -0.01062 -0.01048 2.90212 R9 2.11197 0.00005 -0.00087 0.00212 0.00125 2.11322 R10 2.90276 -0.00081 0.00160 -0.00432 -0.00279 2.89997 R11 2.06572 -0.00014 -0.00049 0.00074 0.00025 2.06597 R12 2.11436 0.00116 -0.00120 0.00418 0.00298 2.11734 R13 2.92203 0.00155 -0.00004 0.00244 0.00230 2.92433 R14 2.85133 0.00193 0.00119 0.00184 0.00302 2.85436 R15 2.11459 0.00095 -0.00056 0.00327 0.00271 2.11731 R16 2.85770 -0.00052 0.00014 -0.00242 -0.00234 2.85536 R17 2.11165 0.00239 -0.00027 0.00509 0.00488 2.11653 R18 2.11302 0.00038 -0.00118 0.00333 0.00215 2.11516 R19 2.88256 0.00033 0.00124 -0.00142 -0.00014 2.88242 R20 5.49122 0.00028 -0.09857 0.10632 0.00788 5.49910 R21 2.11743 0.00022 0.00181 -0.00215 -0.00033 2.11710 R22 2.11185 0.00108 -0.00269 0.00704 0.00435 2.11620 R23 2.64223 0.00006 0.00120 -0.00353 -0.00231 2.63992 R24 2.30462 0.00084 -0.00011 0.00008 -0.00003 2.30459 R25 2.64283 0.00050 0.00065 -0.00133 -0.00065 2.64217 R26 2.30533 -0.00044 0.00020 -0.00089 -0.00075 2.30458 A1 1.99294 0.00035 0.00069 -0.00097 -0.00007 1.99287 A2 2.09457 -0.00103 -0.00106 -0.00278 -0.00355 2.09103 A3 2.19446 0.00085 0.00009 0.00437 0.00476 2.19922 A4 1.86370 -0.00113 -0.00510 0.00348 -0.00164 1.86206 A5 1.97164 -0.00070 -0.00068 -0.00382 -0.00447 1.96717 A6 1.87559 0.00014 0.00308 -0.00400 -0.00092 1.87467 A7 1.92031 0.00044 0.00208 0.00033 0.00251 1.92282 A8 1.89613 0.00050 -0.00098 0.00360 0.00237 1.89850 A9 1.93357 0.00072 0.00134 0.00070 0.00215 1.93572 A10 1.86440 -0.00035 0.00726 -0.01169 -0.00440 1.85999 A11 1.96709 -0.00007 -0.00103 0.00143 0.00045 1.96755 A12 1.88008 -0.00105 -0.00241 0.00211 -0.00027 1.87981 A13 1.92390 0.00049 0.00087 0.00079 0.00174 1.92563 A14 1.89038 0.00122 -0.00410 0.00506 0.00072 1.89110 A15 1.93492 -0.00021 -0.00058 0.00204 0.00154 1.93646 A16 1.99104 0.00093 0.00044 0.00356 0.00412 1.99516 A17 2.19863 0.00002 0.00207 -0.00188 0.00037 2.19900 A18 2.09081 -0.00071 -0.00155 -0.00048 -0.00185 2.08896 A19 1.90869 0.00026 0.00144 0.00108 0.00260 1.91129 A20 1.91193 -0.00022 -0.00009 0.00019 -0.00002 1.91191 A21 1.96528 0.00101 -0.00304 0.00865 0.00563 1.97091 A22 1.95052 -0.00054 -0.00292 -0.00100 -0.00388 1.94663 A23 1.90843 -0.00027 0.00275 -0.00565 -0.00290 1.90554 A24 1.81830 -0.00026 0.00173 -0.00338 -0.00172 1.81658 A25 1.91294 -0.00008 0.00071 -0.00007 0.00061 1.91354 A26 1.91823 -0.00016 0.00322 -0.00546 -0.00219 1.91604 A27 1.96995 0.00066 -0.00720 0.00778 0.00054 1.97050 A28 1.94178 0.00022 0.00136 0.00008 0.00149 1.94327 A29 1.81746 -0.00019 -0.00146 0.00162 0.00004 1.81750 A30 1.90190 -0.00044 0.00308 -0.00350 -0.00029 1.90161 A31 1.90146 0.00042 -0.00061 0.00327 0.00261 1.90407 A32 1.90759 -0.00057 -0.00165 -0.00039 -0.00200 1.90559 A33 1.91900 0.00025 -0.00123 0.00277 0.00142 1.92041 A34 1.88172 -0.00001 0.00335 -0.00491 -0.00152 1.88021 A35 1.92511 0.00030 0.00242 -0.00236 0.00013 1.92524 A36 1.92834 -0.00039 -0.00224 0.00153 -0.00067 1.92767 A37 1.92243 -0.00046 0.00136 -0.00244 -0.00121 1.92121 A38 1.90882 -0.00013 -0.00159 -0.00008 -0.00164 1.90718 A39 1.90264 0.00027 0.00060 0.00113 0.00174 1.90439 A40 1.92401 0.00034 0.00202 -0.00246 -0.00037 1.92364 A41 1.92433 0.00027 -0.00075 0.00304 0.00230 1.92664 A42 1.88098 -0.00028 -0.00174 0.00091 -0.00082 1.88017 A43 1.93901 -0.00029 -0.00150 0.00217 0.00060 1.93961 A44 2.32198 0.00072 0.00361 -0.00182 0.00183 2.32381 A45 2.02210 -0.00043 -0.00208 -0.00042 -0.00247 2.01964 A46 1.93633 0.00066 0.00126 0.00043 0.00163 1.93796 A47 2.32714 -0.00053 0.00177 -0.00255 -0.00078 2.32635 A48 2.01833 -0.00001 -0.00242 0.00279 0.00041 2.01875 A49 1.91299 0.00011 -0.00014 0.00006 -0.00016 1.91284 D1 -1.00893 -0.00152 -0.01944 0.00075 -0.01854 -1.02747 D2 -3.12222 -0.00088 -0.01820 0.00031 -0.01786 -3.14007 D3 2.08290 0.00209 0.02905 0.01367 0.04268 2.12558 D4 -0.03028 0.00223 0.02975 0.00228 0.03206 0.00177 D5 -3.09221 -0.00130 -0.02008 -0.01528 -0.03530 -3.12751 D6 -3.11879 -0.00156 -0.02202 -0.01126 -0.03332 3.13107 D7 -1.15107 0.00060 0.00369 -0.01783 -0.01414 -1.16520 D8 0.99211 -0.00005 0.00094 -0.01826 -0.01729 0.97482 D9 0.99457 -0.00070 0.00090 -0.02011 -0.01913 0.97544 D10 -0.94840 -0.00004 -0.00259 -0.02166 -0.02418 -0.97258 D11 -3.06548 -0.00009 -0.00493 -0.01702 -0.02190 -3.08739 D12 1.06197 -0.00104 -0.00746 -0.01785 -0.02538 1.03659 D13 1.04114 -0.00084 -0.02255 0.00583 -0.01682 1.02432 D14 -2.17474 0.00248 0.02384 0.02211 0.04601 -2.12873 D15 -3.12659 -0.00051 -0.01716 -0.00018 -0.01735 3.13925 D16 -0.95847 0.00033 0.00428 -0.02078 -0.01649 -0.97496 D17 1.18070 0.00045 0.00859 -0.02430 -0.01567 1.16503 D18 -3.10114 0.00035 0.00035 -0.01561 -0.01529 -3.11643 D19 3.08562 -0.00003 -0.00277 -0.02252 -0.02533 3.06028 D20 -1.14550 -0.00012 -0.00003 -0.02677 -0.02681 -1.17231 D21 1.07501 0.00030 -0.00793 -0.01251 -0.02041 1.05461 D22 -0.02894 0.00058 0.00117 0.02992 0.03107 0.00214 D23 -2.15405 0.00070 -0.00429 0.03679 0.03244 -2.12160 D24 2.08922 0.00040 0.00100 0.03075 0.03178 2.12099 D25 -2.06490 0.00008 0.00648 -0.03011 -0.02340 -2.08830 D26 1.09286 -0.00022 0.00377 -0.02449 -0.02061 1.07226 D27 2.09275 -0.00073 0.00476 -0.03329 -0.02844 2.06430 D28 2.10871 -0.00054 -0.00068 -0.02250 -0.02332 2.08538 D29 -1.09353 0.00200 0.02656 -0.00786 0.01865 -1.07488 D30 0.03532 -0.00067 0.00302 -0.02746 -0.02436 0.01095 D31 -0.02076 0.00040 0.01084 0.02635 0.03722 0.01647 D32 2.08724 0.00016 0.01105 0.02309 0.03416 2.12140 D33 -2.11811 -0.00047 0.01085 0.02203 0.03300 -2.08511 D34 0.01700 -0.00063 -0.00416 0.01108 0.00690 0.02390 D35 -3.13773 -0.00037 -0.00193 0.00649 0.00468 -3.13305 D36 -0.03341 0.00081 0.00055 0.01112 0.01164 -0.02177 D37 -3.12609 -0.00122 -0.02142 -0.00050 -0.02220 3.13490 Item Value Threshold Converged? Maximum Force 0.005309 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.084981 0.001800 NO RMS Displacement 0.026254 0.001200 NO Predicted change in Energy=-4.307230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055753 0.073818 -0.062920 2 6 0 -0.075360 -0.035853 1.428968 3 6 0 2.359064 0.061901 0.587797 4 6 0 1.324265 0.126041 -0.501442 5 1 0 -0.841509 0.115020 -0.685567 6 1 0 1.640407 0.218807 -1.543880 7 6 0 0.664238 -1.316719 1.843813 8 1 0 0.123240 -2.209603 1.437012 9 6 0 2.125177 -1.258181 1.336907 10 1 0 2.358025 -2.122768 0.663384 11 1 0 3.404658 0.104936 0.193579 12 1 0 -1.139579 -0.079042 1.766445 13 6 0 2.089651 1.221358 1.556338 14 1 0 2.794634 1.145853 2.423365 15 1 0 2.293042 2.190781 1.035111 16 6 0 0.644882 1.170795 2.042820 17 1 0 0.615100 1.090260 3.159844 18 1 0 0.102956 2.107230 1.753935 19 6 0 0.800263 -1.458758 3.341416 20 6 0 2.956619 -1.376748 2.592989 21 8 0 2.143315 -1.507045 3.722795 22 8 0 -0.010792 -1.553344 4.247235 23 8 0 4.157973 -1.397016 2.801792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501649 0.000000 3 C 2.393495 2.577508 0.000000 4 C 1.343187 2.389904 1.503783 0.000000 5 H 1.092916 2.254108 3.444988 2.173614 0.000000 6 H 2.173797 3.441879 2.255024 1.093265 2.628189 7 C 2.437105 1.536138 2.520040 2.831503 3.273364 8 H 2.732831 2.182818 3.298455 3.264245 3.292409 9 C 2.831299 2.518914 1.535736 2.436607 3.844126 10 H 3.263888 3.295861 2.185976 2.735438 4.130906 11 H 3.358858 3.695476 1.118270 2.193521 4.336235 12 H 2.190608 1.117282 3.694534 3.354981 2.477674 13 C 2.841758 2.506806 1.534600 2.453567 3.852508 14 H 3.851278 3.259160 2.175773 3.428775 4.893834 15 H 3.269964 3.274500 2.176369 2.750032 4.134601 16 C 2.446339 1.533481 2.507022 2.833079 3.281480 17 H 3.425234 2.177337 3.273279 3.851966 4.226107 18 H 2.727261 2.174904 3.260870 3.240899 3.288173 19 C 3.806913 2.539455 3.510652 4.189715 4.624800 20 C 4.192019 3.513665 2.539209 3.807684 5.234508 21 O 4.603117 3.514053 3.512315 4.602390 5.565422 22 O 4.607551 3.201496 4.649379 5.210820 5.273146 23 O 5.215183 4.653872 3.204105 4.610960 6.280346 6 7 8 9 10 6 H 0.000000 7 C 3.845414 0.000000 8 H 4.133363 1.120450 0.000000 9 C 3.273443 1.547489 2.218778 0.000000 10 H 3.296963 2.216313 2.366497 1.120430 0.000000 11 H 2.478772 3.500611 4.203680 2.191429 2.505758 12 H 4.333046 2.188970 2.498505 3.497643 4.198428 13 C 3.289115 2.925112 3.956325 2.489483 3.471681 14 H 4.234464 3.307375 4.400946 2.721754 3.737920 15 H 3.311466 3.950893 4.922697 3.466208 4.330024 16 C 3.842104 2.495536 3.473644 2.930786 3.960462 17 H 4.892412 2.743701 3.754886 3.334457 4.426471 18 H 4.099449 3.470813 4.328499 3.948326 4.916048 19 C 5.233180 1.510461 2.156126 2.411158 3.168499 20 C 4.625137 2.412442 3.171430 1.510992 2.153657 21 O 5.565011 2.398847 3.130350 2.398901 3.128132 22 O 6.277260 2.507607 2.888943 3.622084 4.333535 23 O 5.275782 3.623583 4.336126 2.509466 2.887787 11 12 13 14 15 11 H 0.000000 12 H 4.812261 0.000000 13 C 2.198353 3.487566 0.000000 14 H 2.535269 4.172523 1.120017 0.000000 15 H 2.508907 4.179693 1.119297 1.808513 0.000000 16 C 3.488855 2.196082 1.525312 2.183316 2.184555 17 H 4.189418 2.527395 2.182365 2.301273 2.922520 18 H 4.164749 2.514724 2.184209 2.935560 2.306548 19 C 4.374573 2.854319 3.468724 3.406513 4.567993 20 C 2.855398 4.375621 2.928555 2.533482 3.948998 21 O 4.079810 4.079693 3.484337 3.024997 4.573837 22 O 5.554037 3.098717 4.399064 4.299138 5.444618 23 O 3.102599 5.556353 3.561600 2.909998 4.412643 16 17 18 19 20 16 C 0.000000 17 H 1.120319 0.000000 18 H 1.119844 1.809171 0.000000 19 C 2.936842 2.562176 3.965174 0.000000 20 C 3.483789 3.448211 4.580994 2.284018 0.000000 21 O 3.498349 3.065673 4.593742 1.396986 1.398179 22 O 3.565149 2.926227 4.430496 1.219535 3.401947 23 O 4.417182 4.343581 5.460853 3.401356 1.219533 21 22 23 21 O 0.000000 22 O 2.217511 0.000000 23 O 2.217928 4.415013 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 2.345175 0.663379 -0.655938 2 6 0 1.127037 1.284581 -0.035295 3 6 0 1.116790 -1.292900 -0.029152 4 6 0 2.340659 -0.679793 -0.651735 5 1 0 3.139743 1.301977 -1.050045 6 1 0 3.131984 -1.326184 -1.040594 7 6 0 -0.083156 0.772911 -0.831125 8 1 0 -0.045804 1.182353 -1.873416 9 6 0 -0.087674 -0.774569 -0.828581 10 1 0 -0.055529 -1.184122 -1.870980 11 1 0 1.139457 -2.410868 -0.041792 12 1 0 1.155655 2.401352 -0.053232 13 6 0 1.008074 -0.762472 1.406753 14 1 0 0.057414 -1.137633 1.864944 15 1 0 1.859723 -1.163388 2.012381 16 6 0 1.028205 0.762704 1.403260 17 1 0 0.096226 1.163272 1.878735 18 1 0 1.901731 1.142688 1.992000 19 6 0 -1.403325 1.145328 -0.198708 20 6 0 -1.412044 -1.138673 -0.198844 21 8 0 -2.142199 0.006841 0.132175 22 8 0 -1.935516 2.213289 0.053278 23 8 0 -1.954666 -2.201683 0.051821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977792 0.9062108 0.6762665 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 431.3232497297 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 221.012930 Diff= 0.217D+03 RMSDP= 0.188D+00. It= 2 PL= 0.311D+00 DiagD=T ESCF= 39.279388 Diff=-0.182D+03 RMSDP= 0.443D-01. It= 3 PL= 0.650D-01 DiagD=T ESCF= 4.793445 Diff=-0.345D+02 RMSDP= 0.235D-01. It= 4 PL= 0.609D-01 DiagD=F ESCF= -5.281282 Diff=-0.101D+02 RMSDP= 0.628D-02. It= 5 PL= 0.200D-01 DiagD=F ESCF= -4.348985 Diff= 0.932D+00 RMSDP= 0.206D-02. It= 6 PL= 0.825D-02 DiagD=F ESCF= -4.313588 Diff= 0.354D-01 RMSDP= 0.210D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -4.376583 Diff=-0.630D-01 RMSDP= 0.327D-03. It= 8 PL= 0.217D-02 DiagD=F ESCF= -4.350077 Diff= 0.265D-01 RMSDP= 0.203D-03. It= 9 PL= 0.144D-02 DiagD=F ESCF= -4.350898 Diff=-0.821D-03 RMSDP= 0.339D-03. It= 10 PL= 0.321D-03 DiagD=F ESCF= -4.352373 Diff=-0.148D-02 RMSDP= 0.278D-04. It= 11 PL= 0.137D-03 DiagD=F ESCF= -4.351511 Diff= 0.863D-03 RMSDP= 0.140D-04. It= 12 PL= 0.898D-04 DiagD=F ESCF= -4.351515 Diff=-0.378D-05 RMSDP= 0.171D-04. It= 13 PL= 0.306D-04 DiagD=F ESCF= -4.351519 Diff=-0.406D-05 RMSDP= 0.282D-05. It= 14 PL= 0.168D-04 DiagD=F ESCF= -4.351517 Diff= 0.177D-05 RMSDP= 0.172D-05. It= 15 PL= 0.115D-04 DiagD=F ESCF= -4.351517 Diff=-0.583D-07 RMSDP= 0.274D-05. It= 16 PL= 0.302D-05 DiagD=F ESCF= -4.351517 Diff=-0.984D-07 RMSDP= 0.267D-06. It= 17 PL= 0.142D-05 DiagD=F ESCF= -4.351517 Diff= 0.544D-07 RMSDP= 0.143D-06. It= 18 PL= 0.920D-06 DiagD=F ESCF= -4.351517 Diff=-0.400D-09 RMSDP= 0.196D-06. It= 19 PL= 0.295D-06 DiagD=F ESCF= -4.351517 Diff=-0.493D-09 RMSDP= 0.289D-07. Energy= -0.159918432960 NIter= 20. Dipole moment= 1.958336 -0.009753 -0.652238 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859507 -0.000040347 -0.001556427 2 6 -0.001034102 -0.000441319 0.000989410 3 6 0.000129898 -0.000152349 -0.000365383 4 6 0.001416591 0.000494591 -0.001278762 5 1 -0.000287281 0.000043586 -0.000029163 6 1 0.000147245 -0.000027767 0.000031156 7 6 -0.000574329 0.000715945 0.000153824 8 1 0.000240034 -0.000465302 0.000138725 9 6 0.001179048 -0.000814515 -0.000180106 10 1 0.000066176 -0.000241009 -0.000191388 11 1 -0.000149502 0.000112613 -0.000074450 12 1 -0.000760919 0.000149799 0.000172396 13 6 -0.000226583 0.000650712 -0.000772865 14 1 0.000475273 0.000514472 0.000433942 15 1 -0.000121924 -0.000192118 0.000120882 16 6 0.000473072 0.001026730 0.000689627 17 1 -0.000262034 0.000261314 0.000360434 18 1 0.000227598 -0.000397096 0.000171503 19 6 -0.000989029 -0.000611176 -0.000205783 20 6 0.000027819 -0.000473682 -0.000135098 21 8 0.000889717 -0.000023844 0.000687560 22 8 -0.000773055 -0.000082913 0.000853435 23 8 0.000765795 -0.000006326 -0.000013469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556427 RMS 0.000570909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002110454 RMS 0.000479109 Search for a local minimum. Step number 12 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7102871E-04 0.9141151E-03 0.7770214E-01 Update second derivatives using D2CorL and points 11 12 Trust test= 9.21D-01 RLast= 1.58D-01 DXMaxT set to 4.75D-01 RFO step: Lambda= 1.16958028D-05. Quartic linear search produced a step of -0.07258. Iteration 1 RMS(Cart)= 0.00932668 RMS(Int)= 0.00004199 Iteration 2 RMS(Cart)= 0.00005426 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83771 0.00211 0.00115 0.00440 0.00555 2.84325 R2 2.53825 0.00153 0.00011 0.00239 0.00249 2.54074 R3 2.06531 0.00025 0.00010 0.00019 0.00029 2.06560 R4 2.90288 0.00102 0.00014 0.00183 0.00197 2.90485 R5 2.11136 0.00077 -0.00016 0.00190 0.00175 2.11310 R6 2.89786 0.00147 0.00005 0.00437 0.00442 2.90228 R7 2.84174 0.00047 0.00049 -0.00041 0.00007 2.84180 R8 2.90212 0.00110 0.00076 0.00161 0.00237 2.90449 R9 2.11322 -0.00011 -0.00009 -0.00030 -0.00039 2.11284 R10 2.89997 0.00063 0.00020 0.00082 0.00102 2.90100 R11 2.06597 0.00001 -0.00002 -0.00002 -0.00004 2.06593 R12 2.11734 0.00020 -0.00022 0.00074 0.00053 2.11787 R13 2.92433 0.00145 -0.00017 0.00351 0.00336 2.92769 R14 2.85436 0.00073 -0.00022 0.00331 0.00310 2.85745 R15 2.11731 0.00031 -0.00020 0.00088 0.00068 2.11799 R16 2.85536 0.00040 0.00017 0.00141 0.00158 2.85694 R17 2.11653 0.00080 -0.00035 0.00202 0.00166 2.11819 R18 2.11516 -0.00024 -0.00016 -0.00049 -0.00064 2.11452 R19 2.88242 0.00060 0.00001 0.00104 0.00105 2.88347 R20 5.49910 0.00044 -0.00057 0.01157 0.01100 5.51010 R21 2.11710 0.00035 0.00002 0.00064 0.00067 2.11776 R22 2.11620 -0.00049 -0.00032 -0.00069 -0.00101 2.11519 R23 2.63992 0.00138 0.00017 0.00436 0.00453 2.64445 R24 2.30459 0.00115 0.00000 0.00206 0.00207 2.30665 R25 2.64217 0.00082 0.00005 0.00333 0.00338 2.64555 R26 2.30458 0.00054 0.00005 0.00122 0.00127 2.30585 A1 1.99287 -0.00011 0.00001 0.00073 0.00075 1.99362 A2 2.09103 -0.00009 0.00026 -0.00185 -0.00153 2.08949 A3 2.19922 0.00020 -0.00035 0.00103 0.00074 2.19996 A4 1.86206 -0.00008 0.00012 -0.00232 -0.00220 1.85986 A5 1.96717 -0.00005 0.00032 -0.00098 -0.00065 1.96652 A6 1.87467 -0.00023 0.00007 0.00090 0.00097 1.87564 A7 1.92282 0.00029 -0.00018 0.00263 0.00245 1.92527 A8 1.89850 -0.00017 -0.00017 -0.00098 -0.00115 1.89735 A9 1.93572 0.00021 -0.00016 0.00056 0.00042 1.93614 A10 1.85999 0.00049 0.00032 0.00216 0.00248 1.86247 A11 1.96755 -0.00037 -0.00003 -0.00183 -0.00186 1.96569 A12 1.87981 0.00005 0.00002 -0.00266 -0.00265 1.87716 A13 1.92563 -0.00001 -0.00013 0.00046 0.00034 1.92597 A14 1.89110 0.00000 -0.00005 0.00298 0.00292 1.89402 A15 1.93646 -0.00012 -0.00011 -0.00087 -0.00097 1.93548 A16 1.99516 -0.00012 -0.00030 -0.00077 -0.00105 1.99410 A17 2.19900 0.00021 -0.00003 0.00141 0.00144 2.20044 A18 2.08896 -0.00009 0.00013 -0.00055 -0.00035 2.08861 A19 1.91129 0.00035 -0.00019 0.00201 0.00182 1.91311 A20 1.91191 0.00017 0.00000 0.00056 0.00057 1.91248 A21 1.97091 0.00032 -0.00041 0.00468 0.00426 1.97518 A22 1.94663 -0.00044 0.00028 -0.00436 -0.00408 1.94255 A23 1.90554 -0.00072 0.00021 -0.00424 -0.00403 1.90150 A24 1.81658 0.00030 0.00013 0.00115 0.00126 1.81784 A25 1.91354 -0.00023 -0.00004 -0.00083 -0.00087 1.91268 A26 1.91604 -0.00002 0.00016 -0.00088 -0.00072 1.91531 A27 1.97050 0.00030 -0.00004 0.00221 0.00217 1.97267 A28 1.94327 0.00014 -0.00011 -0.00006 -0.00016 1.94310 A29 1.81750 -0.00017 0.00000 -0.00014 -0.00016 1.81734 A30 1.90161 -0.00002 0.00002 -0.00024 -0.00021 1.90140 A31 1.90407 -0.00015 -0.00019 0.00213 0.00194 1.90601 A32 1.90559 0.00003 0.00015 -0.00121 -0.00107 1.90452 A33 1.92041 0.00028 -0.00010 0.00066 0.00055 1.92096 A34 1.88021 -0.00014 0.00011 -0.00158 -0.00147 1.87874 A35 1.92524 -0.00009 -0.00001 0.00146 0.00145 1.92669 A36 1.92767 0.00005 0.00005 -0.00148 -0.00144 1.92624 A37 1.92121 -0.00003 0.00009 -0.00016 -0.00008 1.92114 A38 1.90718 0.00014 0.00012 0.00173 0.00185 1.90902 A39 1.90439 -0.00012 -0.00013 -0.00116 -0.00129 1.90310 A40 1.92364 0.00034 0.00003 0.00289 0.00291 1.92655 A41 1.92664 -0.00012 -0.00017 -0.00107 -0.00123 1.92540 A42 1.88017 -0.00022 0.00006 -0.00228 -0.00222 1.87795 A43 1.93961 -0.00046 -0.00004 -0.00181 -0.00185 1.93775 A44 2.32381 0.00023 -0.00013 0.00101 0.00088 2.32469 A45 2.01964 0.00024 0.00018 0.00079 0.00097 2.02060 A46 1.93796 0.00016 -0.00012 0.00012 0.00001 1.93796 A47 2.32635 -0.00031 0.00006 -0.00114 -0.00106 2.32529 A48 2.01875 0.00016 -0.00003 0.00105 0.00104 2.01978 A49 1.91284 0.00018 0.00001 0.00073 0.00074 1.91357 D1 -1.02747 0.00008 0.00135 -0.00164 -0.00030 -1.02778 D2 -3.14007 -0.00020 0.00130 -0.00277 -0.00148 -3.14155 D3 2.12558 0.00014 -0.00310 0.00638 0.00329 2.12887 D4 0.00177 0.00013 -0.00233 0.00207 -0.00026 0.00151 D5 -3.12751 0.00004 0.00256 -0.00680 -0.00423 -3.13175 D6 3.13107 0.00006 0.00242 -0.00656 -0.00414 3.12693 D7 -1.16520 0.00009 0.00103 0.00573 0.00676 -1.15845 D8 0.97482 -0.00012 0.00126 0.00198 0.00323 0.97805 D9 0.97544 0.00015 0.00139 0.00464 0.00603 0.98147 D10 -0.97258 0.00032 0.00176 0.00864 0.01039 -0.96219 D11 -3.08739 -0.00017 0.00159 0.00406 0.00565 -3.08174 D12 1.03659 0.00001 0.00184 0.00590 0.00774 1.04434 D13 1.02432 0.00001 0.00122 -0.00117 0.00006 1.02437 D14 -2.12873 0.00010 -0.00334 0.00710 0.00376 -2.12497 D15 3.13925 0.00011 0.00126 -0.00025 0.00101 3.14026 D16 -0.97496 -0.00019 0.00120 0.00167 0.00287 -0.97210 D17 1.16503 -0.00017 0.00114 0.00048 0.00162 1.16665 D18 -3.11643 -0.00004 0.00111 0.00226 0.00337 -3.11306 D19 3.06028 0.00053 0.00184 0.01321 0.01505 3.07533 D20 -1.17231 0.00030 0.00195 0.01184 0.01378 -1.15852 D21 1.05461 -0.00006 0.00148 0.01055 0.01204 1.06665 D22 0.00214 -0.00017 -0.00226 -0.00380 -0.00605 -0.00392 D23 -2.12160 -0.00009 -0.00235 -0.00208 -0.00444 -2.12605 D24 2.12099 0.00009 -0.00231 -0.00375 -0.00605 2.11494 D25 -2.08830 0.00015 0.00170 0.00371 0.00540 -2.08290 D26 1.07226 -0.00016 0.00150 0.00427 0.00576 1.07802 D27 2.06430 0.00000 0.00206 0.00103 0.00309 2.06740 D28 2.08538 0.00022 0.00169 0.00671 0.00840 2.09378 D29 -1.07488 0.00045 -0.00135 0.00882 0.00747 -1.06741 D30 0.01095 0.00045 0.00177 0.00665 0.00842 0.01937 D31 0.01647 -0.00017 -0.00270 -0.01018 -0.01288 0.00358 D32 2.12140 0.00020 -0.00248 -0.00627 -0.00875 2.11264 D33 -2.08511 -0.00011 -0.00239 -0.01419 -0.01658 -2.10170 D34 0.02390 -0.00044 -0.00050 -0.00361 -0.00411 0.01979 D35 -3.13305 -0.00019 -0.00034 -0.00405 -0.00440 -3.13744 D36 -0.02177 -0.00003 -0.00084 -0.00215 -0.00299 -0.02476 D37 3.13490 -0.00020 0.00161 -0.00383 -0.00222 3.13268 Item Value Threshold Converged? Maximum Force 0.002110 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.047593 0.001800 NO RMS Displacement 0.009334 0.001200 NO Predicted change in Energy=-5.114293D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055696 0.075276 -0.063534 2 6 0 -0.076004 -0.032949 1.431361 3 6 0 2.359519 0.060781 0.586426 4 6 0 1.325249 0.125171 -0.503349 5 1 0 -0.842522 0.120600 -0.684786 6 1 0 1.642406 0.212675 -1.545911 7 6 0 0.662435 -1.316274 1.844533 8 1 0 0.124725 -2.209003 1.432301 9 6 0 2.126075 -1.258340 1.339929 10 1 0 2.360374 -2.124496 0.668325 11 1 0 3.404400 0.102907 0.190800 12 1 0 -1.141449 -0.072589 1.768466 13 6 0 2.091104 1.226204 1.548925 14 1 0 2.804512 1.164061 2.411247 15 1 0 2.284196 2.192028 1.017925 16 6 0 0.649645 1.172764 2.046531 17 1 0 0.625237 1.090999 3.163949 18 1 0 0.105907 2.109385 1.763786 19 6 0 0.793755 -1.470903 3.342962 20 6 0 2.955227 -1.375046 2.598700 21 8 0 2.138631 -1.514785 3.727216 22 8 0 -0.020085 -1.578530 4.246297 23 8 0 4.156990 -1.388212 2.809638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504583 0.000000 3 C 2.393796 2.579627 0.000000 4 C 1.344504 2.394079 1.503818 0.000000 5 H 1.093071 2.255927 3.445668 2.175356 0.000000 6 H 2.175768 3.446362 2.254813 1.093243 2.631517 7 C 2.438291 1.537181 2.521748 2.833661 3.275204 8 H 2.731340 2.185292 3.295714 3.261344 3.293125 9 C 2.834556 2.521724 1.536992 2.439897 3.848833 10 H 3.268968 3.300413 2.186811 2.739581 4.138829 11 H 3.358462 3.697386 1.118065 2.192078 4.336279 12 H 2.193455 1.118206 3.697538 3.359293 2.478935 13 C 2.840343 2.509112 1.535142 2.451659 3.849414 14 H 3.855643 3.269614 2.178352 3.429632 4.896436 15 H 3.258283 3.269862 2.175794 2.739662 4.119030 16 C 2.451455 1.535820 2.508403 2.838270 3.285377 17 H 3.431140 2.181022 3.273028 3.856412 4.231873 18 H 2.734816 2.175590 3.265229 3.250199 3.293977 19 C 3.813085 2.545272 3.520819 4.198100 4.629582 20 C 4.195022 3.514579 2.542777 3.811848 5.238429 21 O 4.608329 3.517299 3.520762 4.609634 5.570235 22 O 4.616867 3.211823 4.663102 5.222227 5.280059 23 O 5.217041 4.653452 3.205176 4.613563 6.283520 6 7 8 9 10 6 H 0.000000 7 C 3.846185 0.000000 8 H 4.127665 1.120729 0.000000 9 C 3.275041 1.549265 2.217588 0.000000 10 H 3.298588 2.218036 2.364091 1.120792 0.000000 11 H 2.476457 3.502468 4.200300 2.192625 2.505862 12 H 4.337777 2.192381 2.506086 3.502337 4.205163 13 C 3.287336 2.931326 3.959911 2.493563 3.474932 14 H 4.232579 3.325916 4.417822 2.734231 3.748285 15 H 3.301967 3.952414 4.919766 3.468966 4.331328 16 C 3.848764 2.497254 3.476948 2.930767 3.962066 17 H 4.897843 2.745397 3.760204 3.331510 4.424731 18 H 4.112472 3.471510 4.331132 3.949975 4.920203 19 C 5.239820 1.512099 2.154766 2.415036 3.167832 20 C 4.628408 2.414357 3.172967 1.511826 2.154501 21 O 5.571016 2.400636 3.131197 2.401054 3.126937 22 O 6.286649 2.510594 2.887394 3.627051 4.332038 23 O 5.277952 3.626088 4.339345 2.510283 2.890530 11 12 13 14 15 11 H 0.000000 12 H 4.815036 0.000000 13 C 2.197964 3.490624 0.000000 14 H 2.533041 4.184862 1.120898 0.000000 15 H 2.510661 4.174547 1.118956 1.807980 0.000000 16 C 3.489557 2.199145 1.525868 2.185531 2.183733 17 H 4.188042 2.534263 2.185258 2.306760 2.927428 18 H 4.168968 2.513349 2.183388 2.931776 2.303928 19 C 4.385028 2.859953 3.489422 3.443003 4.587404 20 C 2.860784 4.378178 2.935172 2.550474 3.958933 21 O 4.089662 4.083571 3.501461 3.058004 4.593682 22 O 5.567889 3.108852 4.427129 4.343681 5.472587 23 O 3.106145 5.557729 3.562646 2.915820 4.419922 16 17 18 19 20 16 C 0.000000 17 H 1.120672 0.000000 18 H 1.119310 1.807560 0.000000 19 C 2.947961 2.573671 3.973083 0.000000 20 C 3.480221 3.439439 4.577878 2.288029 0.000000 21 O 3.502099 3.065573 4.595828 1.399381 1.399966 22 O 3.585683 2.951999 4.447409 1.220629 3.407120 23 O 4.409353 4.329584 5.453280 3.406262 1.220205 21 22 23 21 O 0.000000 22 O 2.221163 0.000000 23 O 2.220753 4.421331 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 -2.341096 -0.684660 -0.654547 2 6 0 -1.118201 -1.293205 -0.023698 3 6 0 -1.128633 1.286336 -0.041877 4 6 0 -2.346563 0.659807 -0.662824 5 1 0 -3.130968 -1.333513 -1.041710 6 1 0 -3.139026 1.297907 -1.062840 7 6 0 0.089517 -0.778713 -0.823473 8 1 0 0.054435 -1.191294 -1.864905 9 6 0 0.084981 0.770525 -0.831450 10 1 0 0.055020 1.172765 -1.877146 11 1 0 -1.160827 2.403710 -0.064458 12 1 0 -1.140581 -2.411165 -0.030697 13 6 0 -1.026992 0.770560 1.400450 14 1 0 -0.088553 1.166516 1.868383 15 1 0 -1.892316 1.162564 1.991728 16 6 0 -1.023849 -0.755263 1.411732 17 1 0 -0.087436 -1.140119 1.892273 18 1 0 -1.891530 -1.141331 2.004130 19 6 0 1.416680 -1.141370 -0.196128 20 6 0 1.405462 1.146630 -0.198605 21 8 0 2.146478 0.006236 0.133513 22 8 0 1.960358 -2.205624 0.052290 23 8 0 1.937406 2.215647 0.052669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948213 0.9032843 0.6741548 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 430.8063430939 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 221.231542 Diff= 0.217D+03 RMSDP= 0.188D+00. It= 2 PL= 0.308D+00 DiagD=T ESCF= 39.322781 Diff=-0.182D+03 RMSDP= 0.443D-01. It= 3 PL= 0.656D-01 DiagD=T ESCF= 4.796648 Diff=-0.345D+02 RMSDP= 0.235D-01. It= 4 PL= 0.609D-01 DiagD=F ESCF= -5.291402 Diff=-0.101D+02 RMSDP= 0.627D-02. It= 5 PL= 0.200D-01 DiagD=F ESCF= -4.348537 Diff= 0.943D+00 RMSDP= 0.206D-02. It= 6 PL= 0.820D-02 DiagD=F ESCF= -4.314529 Diff= 0.340D-01 RMSDP= 0.210D-02. It= 7 PL= 0.366D-02 DiagD=F ESCF= -4.377509 Diff=-0.630D-01 RMSDP= 0.326D-03. It= 8 PL= 0.215D-02 DiagD=F ESCF= -4.350955 Diff= 0.266D-01 RMSDP= 0.203D-03. It= 9 PL= 0.143D-02 DiagD=F ESCF= -4.351771 Diff=-0.816D-03 RMSDP= 0.338D-03. It= 10 PL= 0.319D-03 DiagD=F ESCF= -4.353239 Diff=-0.147D-02 RMSDP= 0.278D-04. It= 11 PL= 0.138D-03 DiagD=F ESCF= -4.352381 Diff= 0.858D-03 RMSDP= 0.140D-04. It= 12 PL= 0.896D-04 DiagD=F ESCF= -4.352385 Diff=-0.378D-05 RMSDP= 0.171D-04. It= 13 PL= 0.305D-04 DiagD=F ESCF= -4.352389 Diff=-0.407D-05 RMSDP= 0.282D-05. It= 14 PL= 0.167D-04 DiagD=F ESCF= -4.352387 Diff= 0.178D-05 RMSDP= 0.172D-05. It= 15 PL= 0.114D-04 DiagD=F ESCF= -4.352387 Diff=-0.583D-07 RMSDP= 0.275D-05. It= 16 PL= 0.302D-05 DiagD=F ESCF= -4.352387 Diff=-0.987D-07 RMSDP= 0.268D-06. It= 17 PL= 0.141D-05 DiagD=F ESCF= -4.352387 Diff= 0.545D-07 RMSDP= 0.144D-06. It= 18 PL= 0.925D-06 DiagD=F ESCF= -4.352387 Diff=-0.331D-09 RMSDP= 0.196D-06. It= 19 PL= 0.313D-06 DiagD=F ESCF= -4.352387 Diff=-0.500D-09 RMSDP= 0.294D-07. Energy= -0.159950407066 NIter= 20. Dipole moment= -1.963565 -0.006085 -0.651564 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000550880 0.000431547 0.000072167 2 6 0.000648138 -0.000208360 0.000126449 3 6 -0.000090812 -0.000311389 0.000412352 4 6 -0.000630531 -0.000419627 0.000096535 5 1 -0.000057720 -0.000120293 0.000062196 6 1 -0.000030094 0.000140327 0.000084790 7 6 0.000011773 0.000554749 0.000715357 8 1 0.000015036 -0.000134683 0.000076206 9 6 0.000253167 0.000565537 0.000543856 10 1 -0.000025260 0.000002471 0.000045497 11 1 0.000044891 -0.000016764 0.000024943 12 1 0.000130361 0.000091129 -0.000039276 13 6 -0.000303857 -0.000184092 0.000107745 14 1 -0.000064322 0.000222554 -0.000036254 15 1 -0.000026001 0.000022371 -0.000031348 16 6 0.000034662 -0.000358278 -0.000327728 17 1 -0.000053401 -0.000121381 -0.000100199 18 1 0.000030986 -0.000122320 0.000014475 19 6 0.000063872 0.000063686 0.000226619 20 6 -0.000588849 -0.000435937 0.000600750 21 8 -0.000276658 0.000161308 -0.001254817 22 8 0.001555747 0.000194242 -0.001402130 23 8 -0.001192009 -0.000016797 -0.000018187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555747 RMS 0.000423813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002092059 RMS 0.000384865 Search for a local minimum. Step number 13 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3787154E-04 0.2122294E-03 0.1784463 Update second derivatives using D2CorL and points 12 13 Trust test= 6.25D-01 RLast= 4.77D-02 DXMaxT set to 4.75D-01 RFO step: Lambda= 2.09918724D-06. Quartic linear search produced a step of -0.27163. Iteration 1 RMS(Cart)= 0.00378567 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 -0.00035 -0.00151 0.00198 0.00048 2.84373 R2 2.54074 -0.00063 -0.00068 0.00037 -0.00031 2.54043 R3 2.06560 0.00001 -0.00008 0.00018 0.00010 2.06571 R4 2.90485 -0.00070 -0.00054 -0.00086 -0.00140 2.90345 R5 2.11310 -0.00014 -0.00047 0.00046 -0.00001 2.11309 R6 2.90228 -0.00075 -0.00120 -0.00022 -0.00143 2.90085 R7 2.84180 0.00008 -0.00002 0.00043 0.00042 2.84222 R8 2.90449 -0.00050 -0.00064 -0.00087 -0.00151 2.90298 R9 2.11284 0.00003 0.00010 -0.00014 -0.00003 2.11280 R10 2.90100 -0.00006 -0.00028 -0.00003 -0.00031 2.90069 R11 2.06593 -0.00008 0.00001 -0.00015 -0.00014 2.06579 R12 2.11787 0.00007 -0.00014 0.00032 0.00018 2.11805 R13 2.92769 -0.00057 -0.00091 0.00034 -0.00058 2.92711 R14 2.85745 -0.00123 -0.00084 -0.00133 -0.00217 2.85528 R15 2.11799 -0.00003 -0.00019 0.00028 0.00010 2.11809 R16 2.85694 -0.00085 -0.00043 -0.00147 -0.00189 2.85504 R17 2.11819 -0.00006 -0.00045 0.00019 -0.00026 2.11793 R18 2.11452 0.00003 0.00018 -0.00020 -0.00003 2.11449 R19 2.88347 -0.00042 -0.00029 -0.00045 -0.00074 2.88273 R20 5.51010 0.00004 -0.00299 0.02439 0.02139 5.53149 R21 2.11776 -0.00009 -0.00018 0.00006 -0.00012 2.11764 R22 2.11519 -0.00012 0.00027 -0.00067 -0.00039 2.11480 R23 2.64445 -0.00141 -0.00123 -0.00069 -0.00192 2.64253 R24 2.30665 -0.00209 -0.00056 -0.00076 -0.00132 2.30534 R25 2.64555 -0.00167 -0.00092 -0.00154 -0.00246 2.64310 R26 2.30585 -0.00120 -0.00034 -0.00041 -0.00075 2.30510 A1 1.99362 -0.00001 -0.00020 0.00022 0.00002 1.99364 A2 2.08949 -0.00009 0.00042 -0.00081 -0.00039 2.08910 A3 2.19996 0.00010 -0.00020 0.00061 0.00040 2.20037 A4 1.85986 0.00007 0.00060 0.00056 0.00116 1.86102 A5 1.96652 -0.00003 0.00018 -0.00014 0.00004 1.96656 A6 1.87564 0.00002 -0.00026 0.00021 -0.00005 1.87559 A7 1.92527 0.00005 -0.00066 0.00116 0.00049 1.92576 A8 1.89735 0.00010 0.00031 -0.00132 -0.00100 1.89635 A9 1.93614 -0.00020 -0.00011 -0.00052 -0.00063 1.93550 A10 1.86247 -0.00011 -0.00067 0.00012 -0.00055 1.86192 A11 1.96569 0.00010 0.00051 -0.00028 0.00023 1.96591 A12 1.87716 -0.00009 0.00072 -0.00087 -0.00015 1.87701 A13 1.92597 -0.00003 -0.00009 -0.00005 -0.00014 1.92583 A14 1.89402 0.00006 -0.00079 0.00143 0.00064 1.89466 A15 1.93548 0.00007 0.00026 -0.00029 -0.00003 1.93545 A16 1.99410 -0.00003 0.00029 -0.00071 -0.00042 1.99369 A17 2.20044 0.00001 -0.00039 0.00062 0.00023 2.20067 A18 2.08861 0.00002 0.00010 0.00006 0.00016 2.08876 A19 1.91311 0.00002 -0.00049 0.00157 0.00108 1.91419 A20 1.91248 0.00005 -0.00015 0.00051 0.00036 1.91283 A21 1.97518 0.00014 -0.00116 0.00120 0.00004 1.97522 A22 1.94255 0.00009 0.00111 -0.00132 -0.00021 1.94235 A23 1.90150 0.00003 0.00110 -0.00175 -0.00066 1.90084 A24 1.81784 -0.00033 -0.00034 -0.00038 -0.00072 1.81712 A25 1.91268 0.00000 0.00024 -0.00038 -0.00014 1.91253 A26 1.91531 0.00003 0.00020 -0.00041 -0.00022 1.91510 A27 1.97267 0.00028 -0.00059 0.00163 0.00105 1.97372 A28 1.94310 -0.00004 0.00004 -0.00024 -0.00020 1.94290 A29 1.81734 -0.00023 0.00004 -0.00020 -0.00015 1.81719 A30 1.90140 -0.00004 0.00006 -0.00039 -0.00034 1.90107 A31 1.90601 0.00017 -0.00053 0.00161 0.00108 1.90709 A32 1.90452 -0.00001 0.00029 -0.00080 -0.00051 1.90401 A33 1.92096 -0.00014 -0.00015 0.00053 0.00039 1.92135 A34 1.87874 0.00000 0.00040 -0.00071 -0.00031 1.87843 A35 1.92669 -0.00003 -0.00039 0.00023 -0.00016 1.92653 A36 1.92624 0.00002 0.00039 -0.00087 -0.00048 1.92575 A37 1.92114 0.00009 0.00002 -0.00028 -0.00026 1.92088 A38 1.90902 -0.00012 -0.00050 0.00012 -0.00038 1.90864 A39 1.90310 -0.00004 0.00035 -0.00063 -0.00028 1.90282 A40 1.92655 0.00000 -0.00079 0.00151 0.00072 1.92727 A41 1.92540 0.00004 0.00034 -0.00024 0.00009 1.92550 A42 1.87795 0.00003 0.00060 -0.00050 0.00010 1.87805 A43 1.93775 0.00040 0.00050 0.00026 0.00076 1.93851 A44 2.32469 0.00005 -0.00024 0.00033 0.00009 2.32477 A45 2.02060 -0.00045 -0.00026 -0.00058 -0.00084 2.01977 A46 1.93796 0.00024 0.00000 0.00044 0.00044 1.93840 A47 2.32529 0.00009 0.00029 0.00000 0.00029 2.32558 A48 2.01978 -0.00033 -0.00028 -0.00045 -0.00074 2.01905 A49 1.91357 -0.00008 -0.00020 -0.00009 -0.00029 1.91328 D1 -1.02778 0.00010 0.00008 0.00151 0.00160 -1.02618 D2 -3.14155 0.00001 0.00040 -0.00021 0.00019 -3.14136 D3 2.12887 -0.00013 -0.00089 -0.00011 -0.00100 2.12787 D4 0.00151 -0.00018 0.00007 -0.00089 -0.00082 0.00069 D5 -3.13175 0.00009 0.00115 0.00168 0.00283 -3.12892 D6 3.12693 0.00007 0.00112 0.00084 0.00197 3.12890 D7 -1.15845 -0.00009 -0.00183 -0.00180 -0.00364 -1.16209 D8 0.97805 0.00006 -0.00088 -0.00209 -0.00297 0.97508 D9 0.98147 -0.00005 -0.00164 -0.00094 -0.00257 0.97890 D10 -0.96219 -0.00012 -0.00282 0.00261 -0.00021 -0.96240 D11 -3.08174 -0.00009 -0.00153 0.00084 -0.00069 -3.08243 D12 1.04434 0.00003 -0.00210 0.00271 0.00061 1.04495 D13 1.02437 0.00009 -0.00002 0.00117 0.00116 1.02553 D14 -2.12497 -0.00016 -0.00102 -0.00122 -0.00224 -2.12721 D15 3.14026 0.00004 -0.00027 0.00103 0.00075 3.14101 D16 -0.97210 0.00002 -0.00078 -0.00217 -0.00295 -0.97505 D17 1.16665 -0.00002 -0.00044 -0.00299 -0.00343 1.16322 D18 -3.11306 -0.00001 -0.00092 -0.00188 -0.00279 -3.11585 D19 3.07533 -0.00001 -0.00409 0.00515 0.00106 3.07639 D20 -1.15852 0.00008 -0.00374 0.00475 0.00101 -1.15751 D21 1.06665 0.00013 -0.00327 0.00473 0.00146 1.06810 D22 -0.00392 0.00001 0.00164 0.00198 0.00363 -0.00029 D23 -2.12605 0.00000 0.00121 0.00292 0.00413 -2.12192 D24 2.11494 0.00012 0.00164 0.00345 0.00509 2.12003 D25 -2.08290 -0.00009 -0.00147 -0.00260 -0.00407 -2.08697 D26 1.07802 -0.00003 -0.00157 -0.00308 -0.00465 1.07337 D27 2.06740 -0.00023 -0.00084 -0.00416 -0.00500 2.06240 D28 2.09378 -0.00018 -0.00228 -0.00186 -0.00414 2.08964 D29 -1.06741 -0.00001 -0.00203 -0.00282 -0.00486 -1.07226 D30 0.01937 -0.00018 -0.00229 -0.00213 -0.00442 0.01495 D31 0.00358 -0.00007 0.00350 -0.00371 -0.00021 0.00337 D32 2.11264 -0.00017 0.00238 -0.00277 -0.00039 2.11226 D33 -2.10170 -0.00017 0.00450 -0.00621 -0.00171 -2.10340 D34 0.01979 0.00006 0.00112 0.00030 0.00141 0.02121 D35 -3.13744 0.00002 0.00119 0.00070 0.00189 -3.13555 D36 -0.02476 0.00008 0.00081 0.00121 0.00202 -0.02274 D37 3.13268 -0.00007 0.00060 0.00199 0.00259 3.13527 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.020120 0.001800 NO RMS Displacement 0.003787 0.001200 NO Predicted change in Energy=-1.386895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056829 0.075344 -0.064471 2 6 0 -0.076100 -0.033722 1.430510 3 6 0 2.359670 0.061093 0.587984 4 6 0 1.326575 0.125233 -0.503224 5 1 0 -0.841174 0.118715 -0.686268 6 1 0 1.644747 0.215748 -1.545142 7 6 0 0.662970 -1.315273 1.845304 8 1 0 0.125659 -2.209896 1.436415 9 6 0 2.125905 -1.258176 1.339496 10 1 0 2.358326 -2.123500 0.666084 11 1 0 3.405094 0.103936 0.193923 12 1 0 -1.141798 -0.073538 1.766770 13 6 0 2.089216 1.225985 1.550293 14 1 0 2.801663 1.165759 2.413364 15 1 0 2.281493 2.191789 1.018989 16 6 0 0.647725 1.171699 2.046515 17 1 0 0.621598 1.089435 3.163793 18 1 0 0.103638 2.107707 1.763235 19 6 0 0.796504 -1.466387 3.342734 20 6 0 2.955389 -1.378943 2.596462 21 8 0 2.140679 -1.514377 3.725254 22 8 0 -0.015448 -1.568050 4.247515 23 8 0 4.156864 -1.398859 2.806200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504836 0.000000 3 C 2.393528 2.579111 0.000000 4 C 1.344339 2.394179 1.504039 0.000000 5 H 1.093125 2.255953 3.445641 2.175474 0.000000 6 H 2.175679 3.446455 2.255052 1.093169 2.631897 7 C 2.438947 1.536442 2.520719 2.833904 3.275306 8 H 2.734908 2.185515 3.296669 3.264541 3.295904 9 C 2.833809 2.521190 1.536192 2.438927 3.847481 10 H 3.265809 3.298173 2.185988 2.736528 4.134390 11 H 3.358342 3.696865 1.118048 2.192420 4.336559 12 H 2.193700 1.118199 3.697018 3.359353 2.478857 13 C 2.839372 2.507948 1.534978 2.451573 3.849083 14 H 3.855228 3.268988 2.178912 3.430024 4.896355 15 H 3.256126 3.268103 2.175257 2.738550 4.117838 16 C 2.451003 1.535066 2.508289 2.838503 3.285377 17 H 3.430602 2.180031 3.273098 3.856643 4.231427 18 H 2.733715 2.174564 3.264893 3.250018 3.293756 19 C 3.812230 2.543731 3.516436 4.195905 4.628973 20 C 4.194897 3.515536 2.542158 3.810988 5.237670 21 O 4.607782 3.517428 3.517460 4.607723 5.569557 22 O 4.615105 3.208327 4.656979 5.218980 5.279131 23 O 5.217692 4.655546 3.206532 4.613640 6.283371 6 7 8 9 10 6 H 0.000000 7 C 3.847471 0.000000 8 H 4.132923 1.120822 0.000000 9 C 3.274920 1.548961 2.217238 0.000000 10 H 3.297089 2.217661 2.363403 1.120843 0.000000 11 H 2.477028 3.501494 4.201464 2.191806 2.506019 12 H 4.337889 2.192091 2.505915 3.501973 4.202942 13 C 3.286312 2.929028 3.959016 2.493359 3.474665 14 H 4.232109 3.324489 4.417067 2.735928 3.750834 15 H 3.299235 3.949924 4.919014 3.468312 4.330377 16 C 3.848103 2.495146 3.475624 2.930731 3.961071 17 H 4.897369 2.742763 3.757044 3.332008 4.424672 18 H 4.110947 3.469349 4.330011 3.949467 4.918381 19 C 5.238360 1.510948 2.153344 2.413217 3.167891 20 C 4.627494 2.413188 3.169158 1.510825 2.153417 21 O 5.569232 2.399475 3.127752 2.399520 3.126807 22 O 6.284350 2.508938 2.886895 3.624637 4.332433 23 O 5.277486 3.624583 4.334132 2.509144 2.887895 11 12 13 14 15 11 H 0.000000 12 H 4.814517 0.000000 13 C 2.197788 3.489280 0.000000 14 H 2.533282 4.183878 1.120759 0.000000 15 H 2.510446 4.172506 1.118942 1.807649 0.000000 16 C 3.489312 2.198015 1.525477 2.184963 2.183023 17 H 4.187981 2.532538 2.185390 2.306871 2.927562 18 H 4.168627 2.511764 2.182956 2.930747 2.303047 19 C 4.380144 2.860193 3.483219 3.436944 4.581182 20 C 2.858909 4.379431 2.937751 2.555908 3.961399 21 O 4.085093 4.084890 3.498955 3.056319 4.591227 22 O 5.561228 3.107463 4.417154 4.332890 5.462207 23 O 3.106049 5.559920 3.569633 2.927141 4.427628 16 17 18 19 20 16 C 0.000000 17 H 1.120607 0.000000 18 H 1.119102 1.807408 0.000000 19 C 2.943097 2.568042 3.968505 0.000000 20 C 3.483322 3.444029 4.580773 2.285903 0.000000 21 O 3.501725 3.066380 4.595492 1.398367 1.398666 22 O 3.576370 2.939814 4.438132 1.219931 3.404058 23 O 4.415761 4.337924 5.460075 3.403593 1.219807 21 22 23 21 O 0.000000 22 O 2.219126 0.000000 23 O 2.218785 4.417489 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 -2.343457 -0.673652 -0.658137 2 6 0 -1.122319 -1.290193 -0.031056 3 6 0 -1.123449 1.288916 -0.034532 4 6 0 -2.343921 0.670687 -0.659330 5 1 0 -3.134654 -1.317903 -1.050401 6 1 0 -3.135138 1.313992 -1.053226 7 6 0 0.087589 -0.775354 -0.825862 8 1 0 0.055093 -1.183538 -1.869209 9 6 0 0.087008 0.773606 -0.827712 10 1 0 0.055883 1.179863 -1.871874 11 1 0 -1.151191 2.406510 -0.050216 12 1 0 -1.148761 -2.408003 -0.044098 13 6 0 -1.023944 0.763939 1.404446 14 1 0 -0.084993 1.153683 1.876222 15 1 0 -1.888582 1.155019 1.997312 16 6 0 -1.026131 -0.761534 1.406891 17 1 0 -0.091288 -1.153164 1.884860 18 1 0 -1.895235 -1.148018 1.996533 19 6 0 1.411669 -1.142539 -0.197410 20 6 0 1.409312 1.143363 -0.197328 21 8 0 2.145426 0.000975 0.133357 22 8 0 1.950778 -2.208099 0.051941 23 8 0 1.946887 2.209388 0.052736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962693 0.9037087 0.6746546 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 430.9617432437 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= 9.903873 Diff= 0.557D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -3.347463 Diff=-0.133D+02 RMSDP= 0.520D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -4.253212 Diff=-0.906D+00 RMSDP= 0.242D-02. It= 4 PL= 0.385D-02 DiagD=F ESCF= -4.393027 Diff=-0.140D+00 RMSDP= 0.265D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -4.352393 Diff= 0.406D-01 RMSDP= 0.108D-03. It= 6 PL= 0.802D-03 DiagD=F ESCF= -4.352705 Diff=-0.313D-03 RMSDP= 0.994D-04. It= 7 PL= 0.401D-04 DiagD=F ESCF= -4.352875 Diff=-0.170D-03 RMSDP= 0.482D-05. It= 8 PL= 0.207D-04 DiagD=F ESCF= -4.352794 Diff= 0.811D-04 RMSDP= 0.215D-05. It= 9 PL= 0.111D-04 DiagD=F ESCF= -4.352794 Diff=-0.107D-06 RMSDP= 0.201D-05. It= 10 PL= 0.245D-05 DiagD=F ESCF= -4.352794 Diff=-0.639D-07 RMSDP= 0.246D-06. It= 11 PL= 0.109D-05 DiagD=F ESCF= -4.352794 Diff= 0.261D-07 RMSDP= 0.154D-06. It= 12 PL= 0.866D-06 DiagD=F ESCF= -4.352794 Diff=-0.515D-09 RMSDP= 0.259D-06. It= 13 PL= 0.310D-06 DiagD=F ESCF= -4.352794 Diff=-0.877D-09 RMSDP= 0.200D-07. Energy= -0.159965357808 NIter= 14. Dipole moment= -1.962805 -0.000433 -0.651032 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271428 0.000053787 0.000217177 2 6 0.000191190 -0.000163887 -0.000263014 3 6 0.000040267 -0.000062260 0.000061643 4 6 -0.000449625 -0.000046348 0.000132663 5 1 -0.000011858 -0.000018772 0.000076805 6 1 -0.000006308 0.000013763 0.000040955 7 6 -0.000220294 0.000105920 -0.000018669 8 1 -0.000030220 -0.000083867 -0.000017671 9 6 0.000133927 0.000124636 -0.000098760 10 1 -0.000019842 -0.000042077 -0.000015517 11 1 0.000064671 0.000021678 -0.000028979 12 1 0.000064548 0.000016144 -0.000084419 13 6 -0.000079728 0.000078856 0.000089063 14 1 0.000020053 0.000113943 -0.000014971 15 1 0.000021298 0.000085474 -0.000057068 16 6 0.000002488 -0.000017118 -0.000160938 17 1 0.000002957 -0.000049052 -0.000005425 18 1 -0.000021292 0.000069156 0.000017680 19 6 -0.000194853 0.000085560 0.000050384 20 6 -0.000060707 -0.000304510 0.000180123 21 8 0.000035244 -0.000007367 -0.000041820 22 8 0.000154982 -0.000008397 -0.000069511 23 8 0.000091675 0.000034740 0.000010269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449625 RMS 0.000115755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000428722 RMS 0.000080684 Search for a local minimum. Step number 14 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2139925E-05 0.2870811E-04 0.7454079E-01 Update second derivatives using D2CorL and points 13 14 Trust test= 1.08D+00 RLast= 2.80D-02 DXMaxT set to 4.75D-01 RFO step: Lambda= 6.45384010D-07. Quartic linear search produced a step of 0.08301. Iteration 1 RMS(Cart)= 0.00200309 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84373 -0.00043 0.00004 -0.00164 -0.00160 2.84212 R2 2.54043 -0.00036 -0.00003 -0.00084 -0.00087 2.53957 R3 2.06571 -0.00003 0.00001 -0.00011 -0.00010 2.06561 R4 2.90345 -0.00015 -0.00012 -0.00116 -0.00128 2.90217 R5 2.11309 -0.00009 0.00000 -0.00030 -0.00030 2.11279 R6 2.90085 0.00001 -0.00012 -0.00010 -0.00022 2.90063 R7 2.84222 0.00006 0.00003 0.00068 0.00072 2.84294 R8 2.90298 0.00004 -0.00013 0.00030 0.00018 2.90316 R9 2.11280 0.00007 0.00000 0.00022 0.00022 2.11302 R10 2.90069 0.00004 -0.00003 -0.00009 -0.00012 2.90057 R11 2.06579 -0.00004 -0.00001 -0.00012 -0.00013 2.06566 R12 2.11805 0.00009 0.00001 0.00032 0.00034 2.11839 R13 2.92711 0.00010 -0.00005 0.00055 0.00050 2.92761 R14 2.85528 -0.00001 -0.00018 0.00003 -0.00016 2.85512 R15 2.11809 0.00004 0.00001 0.00015 0.00016 2.11825 R16 2.85504 0.00010 -0.00016 0.00053 0.00037 2.85542 R17 2.11793 0.00006 -0.00002 -0.00014 -0.00016 2.11777 R18 2.11449 0.00010 0.00000 0.00033 0.00033 2.11482 R19 2.88273 -0.00003 -0.00006 -0.00031 -0.00038 2.88236 R20 5.53149 0.00014 0.00178 0.01574 0.01752 5.54901 R21 2.11764 0.00000 -0.00001 -0.00011 -0.00012 2.11752 R22 2.11480 0.00006 -0.00003 0.00019 0.00016 2.11496 R23 2.64253 0.00001 -0.00016 0.00033 0.00017 2.64270 R24 2.30534 -0.00015 -0.00011 -0.00003 -0.00014 2.30520 R25 2.64310 -0.00007 -0.00020 0.00003 -0.00017 2.64293 R26 2.30510 0.00002 -0.00006 0.00028 0.00022 2.30532 A1 1.99364 0.00006 0.00000 -0.00005 -0.00004 1.99360 A2 2.08910 -0.00010 -0.00003 -0.00049 -0.00052 2.08858 A3 2.20037 0.00004 0.00003 0.00054 0.00057 2.20094 A4 1.86102 0.00007 0.00010 0.00045 0.00054 1.86156 A5 1.96656 -0.00010 0.00000 -0.00081 -0.00081 1.96575 A6 1.87559 -0.00005 0.00000 0.00019 0.00018 1.87577 A7 1.92576 0.00000 0.00004 0.00000 0.00005 1.92581 A8 1.89635 0.00009 -0.00008 0.00039 0.00030 1.89665 A9 1.93550 0.00000 -0.00005 -0.00015 -0.00020 1.93530 A10 1.86192 -0.00007 -0.00005 -0.00060 -0.00064 1.86127 A11 1.96591 0.00005 0.00002 0.00014 0.00016 1.96608 A12 1.87701 -0.00007 -0.00001 -0.00100 -0.00102 1.87600 A13 1.92583 0.00002 -0.00001 0.00023 0.00022 1.92604 A14 1.89466 0.00013 0.00005 0.00138 0.00143 1.89609 A15 1.93545 -0.00005 0.00000 -0.00013 -0.00014 1.93532 A16 1.99369 0.00005 -0.00003 0.00011 0.00007 1.99376 A17 2.20067 -0.00002 0.00002 -0.00010 -0.00008 2.20060 A18 2.08876 -0.00003 0.00001 -0.00002 -0.00001 2.08875 A19 1.91419 0.00002 0.00009 0.00034 0.00043 1.91462 A20 1.91283 -0.00004 0.00003 -0.00035 -0.00032 1.91251 A21 1.97522 0.00001 0.00000 0.00017 0.00018 1.97539 A22 1.94235 0.00000 -0.00002 0.00010 0.00008 1.94243 A23 1.90084 -0.00002 -0.00005 -0.00026 -0.00031 1.90053 A24 1.81712 0.00002 -0.00006 -0.00002 -0.00009 1.81704 A25 1.91253 -0.00007 -0.00001 -0.00014 -0.00015 1.91238 A26 1.91510 0.00006 -0.00002 -0.00043 -0.00045 1.91465 A27 1.97372 0.00008 0.00009 0.00175 0.00183 1.97555 A28 1.94290 -0.00005 -0.00002 -0.00077 -0.00079 1.94212 A29 1.81719 -0.00007 -0.00001 -0.00002 -0.00003 1.81716 A30 1.90107 0.00005 -0.00003 -0.00038 -0.00041 1.90066 A31 1.90709 -0.00001 0.00009 0.00043 0.00052 1.90761 A32 1.90401 0.00000 -0.00004 -0.00019 -0.00023 1.90378 A33 1.92135 -0.00014 0.00003 -0.00048 -0.00045 1.92091 A34 1.87843 0.00002 -0.00003 -0.00032 -0.00035 1.87808 A35 1.92653 0.00011 -0.00001 0.00038 0.00036 1.92689 A36 1.92575 0.00002 -0.00004 0.00018 0.00014 1.92589 A37 1.92088 0.00006 -0.00002 0.00023 0.00021 1.92109 A38 1.90864 -0.00006 -0.00003 -0.00073 -0.00076 1.90788 A39 1.90282 0.00006 -0.00002 0.00059 0.00057 1.90338 A40 1.92727 -0.00005 0.00006 -0.00040 -0.00034 1.92692 A41 1.92550 0.00002 0.00001 0.00034 0.00035 1.92584 A42 1.87805 -0.00003 0.00001 -0.00003 -0.00002 1.87804 A43 1.93851 0.00000 0.00006 -0.00001 0.00005 1.93857 A44 2.32477 0.00008 0.00001 0.00022 0.00023 2.32500 A45 2.01977 -0.00008 -0.00007 -0.00022 -0.00029 2.01947 A46 1.93840 0.00003 0.00004 -0.00014 -0.00011 1.93829 A47 2.32558 -0.00005 0.00002 -0.00012 -0.00010 2.32548 A48 2.01905 0.00002 -0.00006 0.00027 0.00021 2.01925 A49 1.91328 0.00003 -0.00002 0.00017 0.00014 1.91342 D1 -1.02618 -0.00004 0.00013 -0.00042 -0.00029 -1.02647 D2 -3.14136 -0.00003 0.00002 -0.00024 -0.00022 -3.14158 D3 2.12787 -0.00006 -0.00008 -0.00105 -0.00113 2.12673 D4 0.00069 -0.00005 -0.00007 -0.00048 -0.00055 0.00014 D5 -3.12892 0.00000 0.00023 0.00037 0.00061 -3.12831 D6 3.12890 -0.00003 0.00016 0.00018 0.00035 3.12925 D7 -1.16209 0.00004 -0.00030 0.00054 0.00024 -1.16185 D8 0.97508 0.00004 -0.00025 0.00066 0.00041 0.97550 D9 0.97890 -0.00003 -0.00021 -0.00017 -0.00038 0.97852 D10 -0.96240 -0.00006 -0.00002 0.00107 0.00106 -0.96135 D11 -3.08243 0.00000 -0.00006 0.00190 0.00184 -3.08059 D12 1.04495 0.00004 0.00005 0.00189 0.00194 1.04688 D13 1.02553 0.00002 0.00010 0.00026 0.00035 1.02589 D14 -2.12721 -0.00003 -0.00019 -0.00054 -0.00073 -2.12793 D15 3.14101 0.00003 0.00006 0.00023 0.00029 3.14130 D16 -0.97505 0.00011 -0.00024 0.00035 0.00011 -0.97494 D17 1.16322 0.00004 -0.00028 -0.00098 -0.00127 1.16195 D18 -3.11585 0.00008 -0.00023 0.00042 0.00019 -3.11566 D19 3.07639 -0.00001 0.00009 0.00215 0.00224 3.07863 D20 -1.15751 0.00000 0.00008 0.00190 0.00198 -1.15553 D21 1.06810 0.00004 0.00012 0.00267 0.00279 1.07089 D22 -0.00029 0.00000 0.00030 -0.00008 0.00022 -0.00006 D23 -2.12192 0.00001 0.00034 0.00107 0.00141 -2.12051 D24 2.12003 0.00001 0.00042 0.00018 0.00061 2.12064 D25 -2.08697 0.00001 -0.00034 -0.00210 -0.00244 -2.08941 D26 1.07337 0.00002 -0.00039 -0.00130 -0.00169 1.07168 D27 2.06240 -0.00001 -0.00042 -0.00247 -0.00288 2.05951 D28 2.08964 -0.00011 -0.00034 -0.00010 -0.00045 2.08920 D29 -1.07226 0.00012 -0.00040 -0.00018 -0.00058 -1.07285 D30 0.01495 -0.00002 -0.00037 -0.00084 -0.00120 0.01374 D31 0.00337 -0.00002 -0.00002 -0.00244 -0.00246 0.00091 D32 2.11226 -0.00008 -0.00003 -0.00347 -0.00350 2.10876 D33 -2.10340 0.00001 -0.00014 -0.00291 -0.00305 -2.10646 D34 0.02121 0.00001 0.00012 0.00203 0.00214 0.02335 D35 -3.13555 0.00000 0.00016 0.00138 0.00154 -3.13401 D36 -0.02274 0.00001 0.00017 -0.00069 -0.00053 -0.02327 D37 3.13527 -0.00017 0.00022 -0.00063 -0.00041 3.13486 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009888 0.001800 NO RMS Displacement 0.002003 0.001200 NO Predicted change in Energy=-2.772925D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057389 0.075122 -0.064031 2 6 0 -0.075333 -0.033964 1.430112 3 6 0 2.360154 0.061751 0.588738 4 6 0 1.326681 0.125116 -0.502681 5 1 0 -0.840946 0.117611 -0.685314 6 1 0 1.644697 0.216238 -1.544519 7 6 0 0.662995 -1.314988 1.845349 8 1 0 0.125903 -2.210046 1.436635 9 6 0 2.126368 -1.257756 1.340014 10 1 0 2.357911 -2.122693 0.665660 11 1 0 3.405698 0.104975 0.194709 12 1 0 -1.141125 -0.073594 1.765566 13 6 0 2.088709 1.227839 1.549219 14 1 0 2.802024 1.170991 2.411696 15 1 0 2.278888 2.193047 1.015712 16 6 0 0.647800 1.171631 2.046301 17 1 0 0.622912 1.087453 3.163402 18 1 0 0.102452 2.107655 1.765168 19 6 0 0.796090 -1.465924 3.342753 20 6 0 2.955462 -1.381659 2.597168 21 8 0 2.140192 -1.517330 3.725416 22 8 0 -0.015885 -1.565811 4.247614 23 8 0 4.156987 -1.403941 2.807049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503987 0.000000 3 C 2.393536 2.578502 0.000000 4 C 1.343880 2.393039 1.504419 0.000000 5 H 1.093071 2.254810 3.445776 2.175320 0.000000 6 H 2.175157 3.445219 2.255334 1.093099 2.631802 7 C 2.438215 1.535764 2.520879 2.833305 3.273902 8 H 2.734719 2.185377 3.297252 3.264321 3.294762 9 C 2.833475 2.520570 1.536285 2.438721 3.846888 10 H 3.264237 3.296642 2.185799 2.735160 4.132407 11 H 3.358424 3.696364 1.118163 2.192960 4.336887 12 H 2.192254 1.118040 3.696242 3.357752 2.476587 13 C 2.838590 2.507871 1.534917 2.450914 3.848198 14 H 3.855278 3.270261 2.179183 3.429881 4.896153 15 H 3.253691 3.267057 2.175163 2.736522 4.115130 16 C 2.450391 1.534950 2.507685 2.837848 3.284668 17 H 3.429425 2.179316 3.270929 3.855068 4.230377 18 H 2.734810 2.174949 3.266027 3.251513 3.294714 19 C 3.811387 2.543242 3.516346 4.195270 4.627396 20 C 4.195595 3.516251 2.543937 3.812133 5.237864 21 O 4.608023 3.518145 3.518612 4.608279 5.569090 22 O 4.613926 3.207555 4.656382 5.217952 5.277160 23 O 5.218949 4.656751 3.209013 4.615513 6.284192 6 7 8 9 10 6 H 0.000000 7 C 3.847024 0.000000 8 H 4.132901 1.121001 0.000000 9 C 3.274935 1.549226 2.217669 0.000000 10 H 3.296084 2.217384 2.363026 1.120928 0.000000 11 H 2.477584 3.501903 4.202233 2.192132 2.506423 12 H 4.336067 2.191409 2.505591 3.501407 4.201411 13 C 3.285072 2.930243 3.960346 2.494668 3.475516 14 H 4.231146 3.328105 4.420835 2.739311 3.754228 15 H 3.296173 3.950407 4.919324 3.469362 4.330634 16 C 3.847151 2.494772 3.475603 2.930347 3.960205 17 H 4.895670 2.740546 3.755295 3.329434 4.421987 18 H 4.112178 3.469167 4.330246 3.950061 4.918522 19 C 5.237865 1.510866 2.153173 2.413283 3.168194 20 C 4.628710 2.413521 3.168512 1.511021 2.153351 21 O 5.569829 2.399522 3.126617 2.399523 3.126655 22 O 6.283474 2.508918 2.887343 3.624677 4.333061 23 O 5.279463 3.625019 4.333299 2.509378 2.887702 11 12 13 14 15 11 H 0.000000 12 H 4.813843 0.000000 13 C 2.197722 3.488892 0.000000 14 H 2.532952 4.185080 1.120676 0.000000 15 H 2.510735 4.170903 1.119117 1.807495 0.000000 16 C 3.488862 2.197646 1.525278 2.184993 2.183083 17 H 4.185965 2.532548 2.184916 2.306636 2.928680 18 H 4.169953 2.510842 2.183101 2.929680 2.303444 19 C 4.380406 2.859878 3.484822 3.441505 4.582780 20 C 2.860874 4.380025 2.942607 2.563974 3.967023 21 O 4.086474 4.085637 3.503489 3.064466 4.596588 22 O 5.561007 3.106999 4.417594 4.336045 5.462617 23 O 3.108952 5.560981 3.575777 2.936411 4.435591 16 17 18 19 20 16 C 0.000000 17 H 1.120545 0.000000 18 H 1.119187 1.807415 0.000000 19 C 2.942698 2.565519 3.967413 0.000000 20 C 3.485405 3.443533 4.583361 2.286020 0.000000 21 O 3.503880 3.066413 4.597333 1.398458 1.398576 22 O 3.574891 2.936560 4.435188 1.219858 3.403937 23 O 4.418904 4.338631 5.464072 3.403888 1.219922 21 22 23 21 O 0.000000 22 O 2.218943 0.000000 23 O 2.218945 4.417498 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 2.343017 0.671363 -0.660198 2 6 0 1.123274 1.288694 -0.033215 3 6 0 1.122685 -1.289808 -0.032813 4 6 0 2.342891 -0.672517 -0.659971 5 1 0 3.133484 1.315328 -1.054251 6 1 0 3.133770 -1.316475 -1.053282 7 6 0 -0.087365 0.774515 -0.826022 8 1 0 -0.055875 1.181508 -1.870058 9 6 0 -0.088030 -0.774711 -0.825917 10 1 0 -0.056685 -1.181518 -1.869950 11 1 0 1.149970 -2.407547 -0.047043 12 1 0 1.151058 2.406295 -0.047643 13 6 0 1.026919 -0.763049 1.405701 14 1 0 0.090073 -1.152973 1.881300 15 1 0 1.893898 -1.152700 1.996415 16 6 0 1.028047 0.762228 1.405478 17 1 0 0.092560 1.153662 1.882200 18 1 0 1.896451 1.150742 1.994979 19 6 0 -1.410536 1.143413 -0.196859 20 6 0 -1.411688 -1.142606 -0.196818 21 8 0 -2.146477 0.000852 0.132733 22 8 0 -1.948054 2.209481 0.053396 23 8 0 -1.950967 -2.208016 0.052762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963406 0.9032915 0.6744477 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 430.9365735011 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 221.123294 Diff= 0.217D+03 RMSDP= 0.188D+00. It= 2 PL= 0.304D+00 DiagD=T ESCF= 39.298048 Diff=-0.182D+03 RMSDP= 0.442D-01. It= 3 PL= 0.630D-01 DiagD=T ESCF= 4.794417 Diff=-0.345D+02 RMSDP= 0.235D-01. It= 4 PL= 0.607D-01 DiagD=F ESCF= -5.291051 Diff=-0.101D+02 RMSDP= 0.627D-02. It= 5 PL= 0.197D-01 DiagD=F ESCF= -4.350656 Diff= 0.940D+00 RMSDP= 0.206D-02. It= 6 PL= 0.816D-02 DiagD=F ESCF= -4.315160 Diff= 0.355D-01 RMSDP= 0.209D-02. It= 7 PL= 0.363D-02 DiagD=F ESCF= -4.377690 Diff=-0.625D-01 RMSDP= 0.326D-03. It= 8 PL= 0.213D-02 DiagD=F ESCF= -4.351417 Diff= 0.263D-01 RMSDP= 0.203D-03. It= 9 PL= 0.141D-02 DiagD=F ESCF= -4.352234 Diff=-0.817D-03 RMSDP= 0.339D-03. It= 10 PL= 0.316D-03 DiagD=F ESCF= -4.353703 Diff=-0.147D-02 RMSDP= 0.277D-04. It= 11 PL= 0.135D-03 DiagD=F ESCF= -4.352844 Diff= 0.859D-03 RMSDP= 0.139D-04. It= 12 PL= 0.890D-04 DiagD=F ESCF= -4.352847 Diff=-0.376D-05 RMSDP= 0.171D-04. It= 13 PL= 0.302D-04 DiagD=F ESCF= -4.352851 Diff=-0.405D-05 RMSDP= 0.281D-05. It= 14 PL= 0.166D-04 DiagD=F ESCF= -4.352850 Diff= 0.177D-05 RMSDP= 0.171D-05. It= 15 PL= 0.113D-04 DiagD=F ESCF= -4.352850 Diff=-0.581D-07 RMSDP= 0.274D-05. It= 16 PL= 0.300D-05 DiagD=F ESCF= -4.352850 Diff=-0.983D-07 RMSDP= 0.267D-06. It= 17 PL= 0.140D-05 DiagD=F ESCF= -4.352850 Diff= 0.543D-07 RMSDP= 0.143D-06. It= 18 PL= 0.915D-06 DiagD=F ESCF= -4.352850 Diff=-0.411D-09 RMSDP= 0.197D-06. It= 19 PL= 0.293D-06 DiagD=F ESCF= -4.352850 Diff=-0.498D-09 RMSDP= 0.287D-07. Energy= -0.159967418106 NIter= 20. Dipole moment= 1.963376 -0.001125 -0.651115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181202 -0.000019900 -0.000174121 2 6 -0.000227532 0.000069806 0.000163392 3 6 0.000040777 -0.000147799 -0.000054726 4 6 0.000298702 0.000036507 -0.000110991 5 1 -0.000038988 0.000019456 -0.000029999 6 1 0.000048789 -0.000015023 -0.000010267 7 6 0.000110250 -0.000163325 0.000073169 8 1 0.000030147 -0.000002040 -0.000001185 9 6 0.000099015 0.000070956 -0.000032694 10 1 0.000022263 -0.000009696 -0.000001919 11 1 -0.000030061 -0.000015938 -0.000007792 12 1 -0.000098096 0.000012092 0.000045913 13 6 0.000044792 0.000052029 0.000041751 14 1 0.000021163 0.000042938 0.000010786 15 1 -0.000002428 0.000008610 -0.000019914 16 6 -0.000030822 0.000124964 0.000049657 17 1 -0.000014912 0.000011933 0.000089903 18 1 0.000011260 -0.000004672 -0.000000946 19 6 -0.000031487 -0.000038344 0.000028223 20 6 0.000043274 -0.000107887 -0.000012502 21 8 0.000043647 0.000045886 -0.000048466 22 8 0.000030115 -0.000007917 0.000032585 23 8 -0.000188667 0.000037366 -0.000029855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298702 RMS 0.000081351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302034 RMS 0.000066271 Search for a local minimum. Step number 15 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1417247E-05 0.1803792E-04 0.7857039E-01 Update second derivatives using D2CorL and points 14 15 Trust test= 7.43D-01 RLast= 2.03D-02 DXMaxT set to 4.75D-01 RFO step: Lambda= 1.05003211D-07. Quartic linear search produced a step of -0.20369. Iteration 1 RMS(Cart)= 0.00045111 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84212 0.00030 0.00033 0.00037 0.00070 2.84283 R2 2.53957 0.00030 0.00018 0.00016 0.00034 2.53990 R3 2.06561 0.00005 0.00002 0.00005 0.00008 2.06568 R4 2.90217 0.00026 0.00026 0.00019 0.00045 2.90262 R5 2.11279 0.00011 0.00006 0.00011 0.00017 2.11296 R6 2.90063 0.00016 0.00004 0.00030 0.00034 2.90098 R7 2.84294 -0.00002 -0.00015 0.00007 -0.00008 2.84286 R8 2.90316 -0.00003 -0.00004 -0.00032 -0.00036 2.90280 R9 2.11302 -0.00003 -0.00004 0.00001 -0.00003 2.11299 R10 2.90057 0.00016 0.00002 0.00031 0.00033 2.90091 R11 2.06566 0.00002 0.00003 0.00000 0.00003 2.06568 R12 2.11839 -0.00001 -0.00007 0.00008 0.00001 2.11840 R13 2.92761 0.00009 -0.00010 0.00026 0.00016 2.92777 R14 2.85512 0.00005 0.00003 0.00008 0.00011 2.85523 R15 2.11825 0.00001 -0.00003 0.00008 0.00005 2.11830 R16 2.85542 -0.00011 -0.00008 -0.00021 -0.00029 2.85513 R17 2.11777 0.00002 0.00003 -0.00003 0.00001 2.11778 R18 2.11482 0.00002 -0.00007 0.00014 0.00007 2.11490 R19 2.88236 0.00013 0.00008 0.00018 0.00026 2.88262 R20 5.54901 0.00001 -0.00357 0.00525 0.00168 5.55069 R21 2.11752 0.00009 0.00002 0.00013 0.00016 2.11768 R22 2.11496 -0.00001 -0.00003 0.00003 0.00000 2.11496 R23 2.64270 -0.00002 -0.00004 0.00000 -0.00003 2.64267 R24 2.30520 0.00000 0.00003 -0.00003 -0.00001 2.30519 R25 2.64293 -0.00007 0.00003 -0.00019 -0.00016 2.64277 R26 2.30532 -0.00020 -0.00004 -0.00010 -0.00014 2.30518 A1 1.99360 -0.00004 0.00001 0.00006 0.00007 1.99367 A2 2.08858 0.00002 0.00011 -0.00022 -0.00011 2.08847 A3 2.20094 0.00002 -0.00012 0.00015 0.00004 2.20098 A4 1.86156 -0.00008 -0.00011 -0.00003 -0.00014 1.86142 A5 1.96575 0.00004 0.00016 -0.00005 0.00011 1.96586 A6 1.87577 -0.00002 -0.00004 -0.00007 -0.00010 1.87567 A7 1.92581 0.00005 -0.00001 0.00024 0.00023 1.92603 A8 1.89665 0.00000 -0.00006 -0.00007 -0.00013 1.89652 A9 1.93530 0.00001 0.00004 -0.00003 0.00001 1.93531 A10 1.86127 0.00002 0.00013 -0.00019 -0.00006 1.86121 A11 1.96608 -0.00005 -0.00003 -0.00010 -0.00013 1.96595 A12 1.87600 0.00000 0.00021 -0.00029 -0.00008 1.87592 A13 1.92604 -0.00001 -0.00004 -0.00001 -0.00006 1.92599 A14 1.89609 0.00002 -0.00029 0.00055 0.00026 1.89635 A15 1.93532 0.00002 0.00003 0.00005 0.00008 1.93539 A16 1.99376 0.00000 -0.00002 -0.00004 -0.00005 1.99371 A17 2.20060 0.00004 0.00002 0.00023 0.00025 2.20084 A18 2.08875 -0.00005 0.00000 -0.00019 -0.00019 2.08856 A19 1.91462 0.00001 -0.00009 0.00020 0.00011 1.91473 A20 1.91251 0.00000 0.00007 -0.00004 0.00002 1.91254 A21 1.97539 0.00002 -0.00004 0.00028 0.00025 1.97564 A22 1.94243 -0.00003 -0.00002 -0.00030 -0.00031 1.94212 A23 1.90053 0.00000 0.00006 -0.00014 -0.00008 1.90045 A24 1.81704 -0.00001 0.00002 -0.00003 -0.00001 1.81702 A25 1.91238 0.00006 0.00003 0.00011 0.00014 1.91253 A26 1.91465 -0.00002 0.00009 -0.00012 -0.00002 1.91462 A27 1.97555 0.00000 -0.00037 0.00036 -0.00001 1.97554 A28 1.94212 0.00003 0.00016 -0.00011 0.00005 1.94217 A29 1.81716 -0.00004 0.00001 -0.00008 -0.00008 1.81708 A30 1.90066 -0.00003 0.00008 -0.00017 -0.00009 1.90057 A31 1.90761 0.00001 -0.00011 0.00032 0.00022 1.90783 A32 1.90378 -0.00002 0.00005 -0.00030 -0.00026 1.90352 A33 1.92091 0.00005 0.00009 0.00007 0.00016 1.92106 A34 1.87808 -0.00001 0.00007 -0.00017 -0.00010 1.87798 A35 1.92689 -0.00004 -0.00007 0.00018 0.00010 1.92699 A36 1.92589 0.00001 -0.00003 -0.00010 -0.00013 1.92577 A37 1.92109 -0.00002 -0.00004 -0.00006 -0.00010 1.92098 A38 1.90788 0.00002 0.00016 -0.00012 0.00004 1.90792 A39 1.90338 0.00000 -0.00012 0.00016 0.00004 1.90342 A40 1.92692 0.00003 0.00007 0.00008 0.00015 1.92707 A41 1.92584 -0.00002 -0.00007 0.00001 -0.00006 1.92579 A42 1.87804 0.00000 0.00000 -0.00007 -0.00007 1.87797 A43 1.93857 -0.00004 -0.00001 -0.00008 -0.00009 1.93848 A44 2.32500 0.00007 -0.00005 0.00032 0.00027 2.32528 A45 2.01947 -0.00003 0.00006 -0.00024 -0.00019 2.01929 A46 1.93829 0.00007 0.00002 0.00015 0.00017 1.93846 A47 2.32548 -0.00003 0.00002 -0.00010 -0.00008 2.32540 A48 2.01925 -0.00003 -0.00004 -0.00003 -0.00007 2.01918 A49 1.91342 0.00002 -0.00003 0.00005 0.00002 1.91344 D1 -1.02647 0.00003 0.00006 0.00032 0.00037 -1.02610 D2 -3.14158 0.00001 0.00005 0.00007 0.00012 -3.14147 D3 2.12673 0.00005 0.00023 0.00034 0.00057 2.12730 D4 0.00014 0.00003 0.00011 -0.00028 -0.00017 -0.00003 D5 -3.12831 0.00001 -0.00012 -0.00024 -0.00036 -3.12867 D6 3.12925 0.00001 -0.00007 -0.00031 -0.00038 3.12887 D7 -1.16185 -0.00001 -0.00005 -0.00014 -0.00019 -1.16204 D8 0.97550 -0.00003 -0.00008 -0.00041 -0.00049 0.97501 D9 0.97852 0.00002 0.00008 -0.00008 0.00000 0.97851 D10 -0.96135 0.00003 -0.00022 0.00054 0.00033 -0.96102 D11 -3.08059 0.00000 -0.00038 0.00056 0.00018 -3.08041 D12 1.04688 -0.00007 -0.00039 0.00045 0.00005 1.04693 D13 1.02589 0.00002 -0.00007 0.00036 0.00029 1.02618 D14 -2.12793 0.00004 0.00015 0.00033 0.00048 -2.12746 D15 3.14130 -0.00001 -0.00006 0.00016 0.00010 3.14140 D16 -0.97494 -0.00008 -0.00002 -0.00047 -0.00049 -0.97543 D17 1.16195 -0.00002 0.00026 -0.00060 -0.00035 1.16160 D18 -3.11566 -0.00002 -0.00004 -0.00022 -0.00026 -3.11592 D19 3.07863 0.00005 -0.00046 0.00121 0.00076 3.07938 D20 -1.15553 0.00003 -0.00040 0.00101 0.00061 -1.15492 D21 1.07089 0.00002 -0.00057 0.00130 0.00074 1.07163 D22 -0.00006 0.00001 -0.00005 0.00042 0.00037 0.00031 D23 -2.12051 -0.00002 -0.00029 0.00056 0.00028 -2.12023 D24 2.12064 0.00001 -0.00012 0.00045 0.00033 2.12097 D25 -2.08941 0.00002 0.00050 -0.00042 0.00007 -2.08933 D26 1.07168 0.00000 0.00034 -0.00029 0.00006 1.07174 D27 2.05951 -0.00001 0.00059 -0.00077 -0.00018 2.05933 D28 2.08920 0.00003 0.00009 -0.00037 -0.00027 2.08892 D29 -1.07285 0.00007 0.00012 0.00040 0.00052 -1.07233 D30 0.01374 -0.00001 0.00025 -0.00064 -0.00040 0.01335 D31 0.00091 -0.00001 0.00050 -0.00083 -0.00033 0.00059 D32 2.10876 0.00002 0.00071 -0.00096 -0.00025 2.10851 D33 -2.10646 -0.00002 0.00062 -0.00139 -0.00077 -2.10722 D34 0.02335 -0.00003 -0.00044 -0.00005 -0.00049 0.02286 D35 -3.13401 -0.00001 -0.00031 -0.00016 -0.00047 -3.13448 D36 -0.02327 0.00003 0.00011 0.00045 0.00056 -0.02271 D37 3.13486 0.00000 0.00008 -0.00017 -0.00009 3.13477 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001683 0.001800 YES RMS Displacement 0.000451 0.001200 YES Predicted change in Energy=-5.806900D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0003 ! ! R2 R(1,4) 1.3439 -DE/DX = 0.0003 ! ! R3 R(1,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5358 -DE/DX = 0.0003 ! ! R5 R(2,12) 1.118 -DE/DX = 0.0001 ! ! R6 R(2,16) 1.5349 -DE/DX = 0.0002 ! ! R7 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5363 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1182 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5349 -DE/DX = 0.0002 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(7,8) 1.121 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5492 -DE/DX = 0.0001 ! ! R14 R(7,19) 1.5109 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1209 -DE/DX = 0.0 ! ! R16 R(9,20) 1.511 -DE/DX = -0.0001 ! ! R17 R(13,14) 1.1207 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1191 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5253 -DE/DX = 0.0001 ! ! R20 R(14,23) 2.9364 -DE/DX = 0.0 ! ! R21 R(16,17) 1.1205 -DE/DX = 0.0001 ! ! R22 R(16,18) 1.1192 -DE/DX = 0.0 ! ! R23 R(19,21) 1.3985 -DE/DX = 0.0 ! ! R24 R(19,22) 1.2199 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3986 -DE/DX = -0.0001 ! ! R26 R(20,23) 1.2199 -DE/DX = -0.0002 ! ! A1 A(2,1,4) 114.2247 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6669 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.1046 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.6595 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 112.6293 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.4738 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3406 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.6701 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8847 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.6432 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6479 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.4867 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3541 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.6381 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8856 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.234 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0849 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6768 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6995 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.579 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.1818 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.293 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.8923 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.1085 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5716 -DE/DX = 0.0001 ! ! A26 A(3,9,10) 109.7012 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.1906 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.275 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1156 -DE/DX = 0.0 ! ! A30 A(10,9,20) 108.8998 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.2981 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0785 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0598 -DE/DX = 0.0001 ! ! A34 A(14,13,15) 107.6061 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4027 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.3456 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0701 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.3136 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0559 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4045 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3428 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.6035 -DE/DX = 0.0 ! ! A43 A(7,19,21) 111.0716 -DE/DX = 0.0 ! ! A44 A(7,19,22) 133.2129 -DE/DX = 0.0001 ! ! A45 A(21,19,22) 115.7073 -DE/DX = 0.0 ! ! A46 A(9,20,21) 111.0559 -DE/DX = 0.0001 ! ! A47 A(9,20,23) 133.2403 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.6947 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.6311 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -58.8124 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.9995 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 121.8527 -DE/DX = 0.0 ! ! D4 D(2,1,4,3) 0.0079 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -179.2389 -DE/DX = 0.0 ! ! D6 D(5,1,4,3) 179.2926 -DE/DX = 0.0 ! ! D7 D(1,2,7,8) -66.5692 -DE/DX = 0.0 ! ! D8 D(1,2,7,9) 55.892 -DE/DX = 0.0 ! ! D9 D(12,2,7,8) 56.0648 -DE/DX = 0.0 ! ! D10 D(1,2,16,13) -55.0811 -DE/DX = 0.0 ! ! D11 D(1,2,16,17) -176.5049 -DE/DX = 0.0 ! ! D12 D(7,2,16,13) 59.982 -DE/DX = -0.0001 ! ! D13 D(9,3,4,1) 58.7789 -DE/DX = 0.0 ! ! D14 D(9,3,4,6) -121.9216 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) 179.983 -DE/DX = 0.0 ! ! D16 D(4,3,9,7) -55.8601 -DE/DX = -0.0001 ! ! D17 D(4,3,9,10) 66.5749 -DE/DX = 0.0 ! ! D18 D(11,3,9,7) -178.5144 -DE/DX = 0.0 ! ! D19 D(4,3,13,14) 176.3923 -DE/DX = 0.0001 ! ! D20 D(4,3,13,15) -66.207 -DE/DX = 0.0 ! ! D21 D(9,3,13,14) 61.3578 -DE/DX = 0.0 ! ! D22 D(2,7,9,3) -0.0037 -DE/DX = 0.0 ! ! D23 D(2,7,9,10) -121.4962 -DE/DX = 0.0 ! ! D24 D(8,7,9,3) 121.5036 -DE/DX = 0.0 ! ! D25 D(2,7,19,21) -119.7143 -DE/DX = 0.0 ! ! D26 D(2,7,19,22) 61.4029 -DE/DX = 0.0 ! ! D27 D(8,7,19,21) 118.0013 -DE/DX = 0.0 ! ! D28 D(3,9,20,21) 119.7022 -DE/DX = 0.0 ! ! D29 D(3,9,20,23) -61.4695 -DE/DX = 0.0001 ! ! D30 D(7,9,20,21) 0.7874 -DE/DX = 0.0 ! ! D31 D(3,13,16,2) 0.0523 -DE/DX = 0.0 ! ! D32 D(3,13,16,17) 120.8229 -DE/DX = 0.0 ! ! D33 D(14,13,16,2) -120.691 -DE/DX = 0.0 ! ! D34 D(7,19,21,20) 1.3381 -DE/DX = 0.0 ! ! D35 D(22,19,21,20) -179.5656 -DE/DX = 0.0 ! ! D36 D(9,20,21,19) -1.333 -DE/DX = 0.0 ! ! D37 D(23,20,21,19) 179.6142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057389 0.075122 -0.064031 2 6 0 -0.075333 -0.033964 1.430112 3 6 0 2.360154 0.061751 0.588738 4 6 0 1.326681 0.125116 -0.502681 5 1 0 -0.840946 0.117611 -0.685314 6 1 0 1.644697 0.216238 -1.544519 7 6 0 0.662995 -1.314988 1.845349 8 1 0 0.125903 -2.210046 1.436635 9 6 0 2.126368 -1.257756 1.340014 10 1 0 2.357911 -2.122693 0.665660 11 1 0 3.405698 0.104975 0.194709 12 1 0 -1.141125 -0.073594 1.765566 13 6 0 2.088709 1.227839 1.549219 14 1 0 2.802024 1.170991 2.411696 15 1 0 2.278888 2.193047 1.015712 16 6 0 0.647800 1.171631 2.046301 17 1 0 0.622912 1.087453 3.163402 18 1 0 0.102452 2.107655 1.765168 19 6 0 0.796090 -1.465924 3.342753 20 6 0 2.955462 -1.381659 2.597168 21 8 0 2.140192 -1.517330 3.725416 22 8 0 -0.015885 -1.565811 4.247614 23 8 0 4.156987 -1.403941 2.807049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503987 0.000000 3 C 2.393536 2.578502 0.000000 4 C 1.343880 2.393039 1.504419 0.000000 5 H 1.093071 2.254810 3.445776 2.175320 0.000000 6 H 2.175157 3.445219 2.255334 1.093099 2.631802 7 C 2.438215 1.535764 2.520879 2.833305 3.273902 8 H 2.734719 2.185377 3.297252 3.264321 3.294762 9 C 2.833475 2.520570 1.536285 2.438721 3.846888 10 H 3.264237 3.296642 2.185799 2.735160 4.132407 11 H 3.358424 3.696364 1.118163 2.192960 4.336887 12 H 2.192254 1.118040 3.696242 3.357752 2.476587 13 C 2.838590 2.507871 1.534917 2.450914 3.848198 14 H 3.855278 3.270261 2.179183 3.429881 4.896153 15 H 3.253691 3.267057 2.175163 2.736522 4.115130 16 C 2.450391 1.534950 2.507685 2.837848 3.284668 17 H 3.429425 2.179316 3.270929 3.855068 4.230377 18 H 2.734810 2.174949 3.266027 3.251513 3.294714 19 C 3.811387 2.543242 3.516346 4.195270 4.627396 20 C 4.195595 3.516251 2.543937 3.812133 5.237864 21 O 4.608023 3.518145 3.518612 4.608279 5.569090 22 O 4.613926 3.207555 4.656382 5.217952 5.277160 23 O 5.218949 4.656751 3.209013 4.615513 6.284192 6 7 8 9 10 6 H 0.000000 7 C 3.847024 0.000000 8 H 4.132901 1.121001 0.000000 9 C 3.274935 1.549226 2.217669 0.000000 10 H 3.296084 2.217384 2.363026 1.120928 0.000000 11 H 2.477584 3.501903 4.202233 2.192132 2.506423 12 H 4.336067 2.191409 2.505591 3.501407 4.201411 13 C 3.285072 2.930243 3.960346 2.494668 3.475516 14 H 4.231146 3.328105 4.420835 2.739311 3.754228 15 H 3.296173 3.950407 4.919324 3.469362 4.330634 16 C 3.847151 2.494772 3.475603 2.930347 3.960205 17 H 4.895670 2.740546 3.755295 3.329434 4.421987 18 H 4.112178 3.469167 4.330246 3.950061 4.918522 19 C 5.237865 1.510866 2.153173 2.413283 3.168194 20 C 4.628710 2.413521 3.168512 1.511021 2.153351 21 O 5.569829 2.399522 3.126617 2.399523 3.126655 22 O 6.283474 2.508918 2.887343 3.624677 4.333061 23 O 5.279463 3.625019 4.333299 2.509378 2.887702 11 12 13 14 15 11 H 0.000000 12 H 4.813843 0.000000 13 C 2.197722 3.488892 0.000000 14 H 2.532952 4.185080 1.120676 0.000000 15 H 2.510735 4.170903 1.119117 1.807495 0.000000 16 C 3.488862 2.197646 1.525278 2.184993 2.183083 17 H 4.185965 2.532548 2.184916 2.306636 2.928680 18 H 4.169953 2.510842 2.183101 2.929680 2.303444 19 C 4.380406 2.859878 3.484822 3.441505 4.582780 20 C 2.860874 4.380025 2.942607 2.563974 3.967023 21 O 4.086474 4.085637 3.503489 3.064466 4.596588 22 O 5.561007 3.106999 4.417594 4.336045 5.462617 23 O 3.108952 5.560981 3.575777 2.936411 4.435591 16 17 18 19 20 16 C 0.000000 17 H 1.120545 0.000000 18 H 1.119187 1.807415 0.000000 19 C 2.942698 2.565519 3.967413 0.000000 20 C 3.485405 3.443533 4.583361 2.286020 0.000000 21 O 3.503880 3.066413 4.597333 1.398458 1.398576 22 O 3.574891 2.936560 4.435188 1.219858 3.403937 23 O 4.418904 4.338631 5.464072 3.403888 1.219922 21 22 23 21 O 0.000000 22 O 2.218943 0.000000 23 O 2.218945 4.417498 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 2.343017 0.671363 -0.660198 2 6 0 1.123274 1.288694 -0.033215 3 6 0 1.122685 -1.289808 -0.032813 4 6 0 2.342891 -0.672517 -0.659971 5 1 0 3.133484 1.315328 -1.054251 6 1 0 3.133770 -1.316475 -1.053282 7 6 0 -0.087365 0.774515 -0.826022 8 1 0 -0.055875 1.181508 -1.870058 9 6 0 -0.088030 -0.774711 -0.825917 10 1 0 -0.056685 -1.181518 -1.869950 11 1 0 1.149970 -2.407547 -0.047043 12 1 0 1.151058 2.406295 -0.047643 13 6 0 1.026919 -0.763049 1.405701 14 1 0 0.090073 -1.152973 1.881300 15 1 0 1.893898 -1.152700 1.996415 16 6 0 1.028047 0.762228 1.405478 17 1 0 0.092560 1.153662 1.882200 18 1 0 1.896451 1.150742 1.994979 19 6 0 -1.410536 1.143413 -0.196859 20 6 0 -1.411688 -1.142606 -0.196818 21 8 0 -2.146477 0.000852 0.132733 22 8 0 -1.948054 2.209481 0.053396 23 8 0 -1.950967 -2.208016 0.052762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963406 0.9032915 0.6744477 ********************************************************************** 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 -- -1.59384 -1.48297 -1.45388 -1.37356 -1.21540 Alpha occ. eigenvalues -- -1.21100 -1.17979 -0.97503 -0.90166 -0.87234 Alpha occ. eigenvalues -- -0.84117 -0.79483 -0.69161 -0.68125 -0.66655 Alpha occ. eigenvalues -- -0.66019 -0.63042 -0.59980 -0.58574 -0.56735 Alpha occ. eigenvalues -- -0.55272 -0.54987 -0.53141 -0.51677 -0.51227 Alpha occ. eigenvalues -- -0.50698 -0.48910 -0.46000 -0.44738 -0.44301 Alpha occ. eigenvalues -- -0.43113 -0.42944 -0.41802 -0.38792 Alpha virt. eigenvalues -- 0.00601 0.01998 0.03489 0.05508 0.07888 Alpha virt. eigenvalues -- 0.08987 0.09106 0.10258 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12498 0.12504 0.12751 0.13202 0.13349 Alpha virt. eigenvalues -- 0.13555 0.14480 0.14961 0.15743 0.16064 Alpha virt. eigenvalues -- 0.16074 0.16577 0.16662 0.17933 0.18789 Alpha virt. eigenvalues -- 0.19312 0.21987 0.22414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163504 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854450 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854466 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.136858 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857612 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136859 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857632 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877480 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877515 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 4.164515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902810 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901301 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164499 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901329 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694828 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694826 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249369 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254942 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254891 Mulliken atomic charges: 1 1 C -0.163536 2 C -0.067050 3 C -0.066957 4 C -0.163504 5 H 0.145550 6 H 0.145534 7 C -0.136858 8 H 0.142388 9 C -0.136859 10 H 0.142368 11 H 0.122520 12 H 0.122485 13 C -0.164515 14 H 0.097190 15 H 0.098699 16 C -0.164499 17 H 0.097229 18 H 0.098671 19 C 0.305172 20 C 0.305174 21 O -0.249369 22 O -0.254942 23 O -0.254891 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017986 2 C 0.055435 3 C 0.055563 4 C -0.017969 5 H 0.000000 6 H 0.000000 7 C 0.005530 8 H 0.000000 9 C 0.005508 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.031374 14 H 0.000000 15 H 0.000000 16 C 0.031401 17 H 0.000000 18 H 0.000000 19 C 0.305172 20 C 0.305174 21 O -0.249369 22 O -0.254942 23 O -0.254891 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,1,B4,4,A3,3,D2,0 H,4,B5,1,A4,2,D3,0 C,2,B6,1,A5,4,D4,0 H,7,B7,2,A6,1,D5,0 C,7,B8,2,A7,1,D6,0 H,9,B9,7,A8,2,D7,0 H,3,B10,1,A9,4,D8,0 H,2,B11,1,A10,4,D9,0 C,3,B12,1,A11,4,D10,0 H,13,B13,3,A12,1,D11,0 H,13,B14,3,A13,1,D12,0 C,13,B15,3,A14,1,D13,0 H,16,B16,13,A15,3,D14,0 H,16,B17,13,A16,3,D15,0 C,7,B18,2,A17,1,D16,0 C,9,B19,7,A18,2,D17,0 O,19,B20,7,A19,2,D18,0 O,19,B21,7,A20,2,D19,0 O,20,B22,9,A21,7,D20,0 Variables: B1=1.50398713 B2=2.39353551 B3=1.34388002 B4=1.09307146 B5=1.09309879 B6=1.53576393 B7=1.1210015 B8=1.5492258 B9=1.12092823 B10=1.1181633 B11=1.11803983 B12=1.53491656 B13=1.12067619 B14=1.11911697 B15=1.52527753 B16=1.12054472 B17=1.11918694 B18=1.51086553 B19=1.51102099 B20=1.39845816 B21=1.21985835 B22=1.21992209 A1=79.25483687 A2=114.22471751 A3=126.10459704 A4=126.08494188 A5=106.65951093 A6=109.69953889 A7=109.57902857 A8=111.27502494 A9=143.44395383 A10=112.62934699 A11=89.78643199 A12=109.29807514 A13=109.07853236 A14=110.05975404 A15=110.40445563 A16=110.34278142 A17=113.18175483 A18=104.11558385 A19=111.07159734 A20=133.2128607 A21=133.24034399 D1=-0.00461385 D2=179.2926094 D3=-179.23890812 D4=-58.8123544 D5=-66.56918892 D6=55.8919535 D7=-121.49622535 D8=-0.02628548 D9=-179.99954952 D10=126.38158317 D11=150.7874526 D12=-91.81181999 D13=29.38235542 D14=120.82288066 D15=-120.35737749 D16=171.59766934 D17=121.35231253 D18=-119.71425009 D19=61.40291568 D20=179.61566451 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C10H10O3|PCUSER|17-Feb-2011|0||# opt am1 ge om=connectivity||exo product am1 optimisation||0,1|C,0.0573892985,0.07 51224096,-0.0640307958|C,-0.0753330945,-0.0339643545,1.4301118073|C,2. 3601543278,0.0617508258,0.5887376684|C,1.3266805508,0.1251159103,-0.50 26808657|H,-0.84094627,0.1176113065,-0.6853142432|H,1.6446971905,0.216 2384243,-1.5445191731|C,0.6629948076,-1.3149878672,1.8453485098|H,0.12 5902914,-2.2100463296,1.4366346692|C,2.1263683443,-1.2577562901,1.3400 139449|H,2.3579111948,-2.1226927911,0.6656602954|H,3.4056983943,0.1049 747134,0.19470915|H,-1.1411252205,-0.0735936692,1.7655663018|C,2.08870 94769,1.2278391957,1.5492190264|H,2.8020235104,1.1709912923,2.41169599 81|H,2.2788883731,2.1930465786,1.01571225|C,0.647799503,1.1716314228,2 .0463011887|H,0.6229117381,1.0874526758,3.1634023559|H,0.1024518362,2. 1076547351,1.7651683306|C,0.796089544,-1.4659238056,3.3427525267|C,2.9 554618854,-1.3816586579,2.5971680895|O,2.1401920032,-1.5173299527,3.72 54158491|O,-0.0158847768,-1.5658109788,4.2476141979|O,4.1569873099,-1. 403941235,2.8070491053||Version=IA32W-G03RevE.01|State=1-A|HF=-0.15996 74|RMSD=0.000e+000|RMSF=8.135e-005|Thermal=0.|Dipole=-0.6746349,0.4461 304,-1.903847|PG=C01 [X(C10H10O3)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Feb 17 16:50:55 2011.