Entering Link 1 = C:\G09W\l1.exe PID= 2328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=H:\3rdyearlab\mod_3\diels\optimisation_cyclohexamal_ckaye.chk --------- # opt am1 --------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.7541 0.31148 0. C 0.77213 0.31148 0. C -0.09837 2.71961 0. C -1.27184 1.74372 0.00078 H -1.12739 -0.23522 -0.9032 H -1.12742 -0.23621 0.90259 H -1.90954 1.92594 -0.9015 H -1.90795 1.92553 0.90428 C 1.27063 1.04338 -1.24306 H 2.39035 1.03641 -1.25645 H 0.92013 0.50393 -2.15965 C 0.75227 2.47539 -1.24345 H 1.60803 3.19751 -1.25811 H 0.13696 2.66472 -2.15972 H -0.47946 3.77386 0.00003 H 1.15321 -0.74278 0. C 0.75356 2.47586 1.24265 H 0.08203 2.75505 2.02751 C 1.27075 1.04342 1.24298 H 0.91815 0.58627 2.14386 C 2.05987 3.28075 1.37419 C 2.74552 1.50768 1.56257 O 1.81289 4.64856 1.03803 O 3.17266 0.14958 1.42837 O 2.60046 2.68178 2.36591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,16) 1.121 estimate D2E/DX2 ! ! R7 R(2,19) 1.5262 estimate D2E/DX2 ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,12) 1.5262 estimate D2E/DX2 ! ! R10 R(3,15) 1.121 estimate D2E/DX2 ! ! R11 R(3,17) 1.5262 estimate D2E/DX2 ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.1198 estimate D2E/DX2 ! ! R15 R(9,11) 1.1198 estimate D2E/DX2 ! ! R16 R(9,12) 1.5229 estimate D2E/DX2 ! ! R17 R(12,13) 1.1198 estimate D2E/DX2 ! ! R18 R(12,14) 1.1198 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.523 estimate D2E/DX2 ! ! R21 R(17,21) 1.54 estimate D2E/DX2 ! ! R22 R(19,20) 1.07 estimate D2E/DX2 ! ! R23 R(19,22) 1.5788 estimate D2E/DX2 ! ! R24 R(21,22) 1.9103 estimate D2E/DX2 ! ! R25 R(21,23) 1.43 estimate D2E/DX2 ! ! R26 R(21,25) 1.2785 estimate D2E/DX2 ! ! R27 R(22,24) 1.43 estimate D2E/DX2 ! ! R28 R(22,25) 1.43 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.474 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2554 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,19) 109.0686 estimate D2E/DX2 ! ! A10 A(9,2,16) 109.8745 estimate D2E/DX2 ! ! A11 A(9,2,19) 109.0639 estimate D2E/DX2 ! ! A12 A(16,2,19) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,12) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,15) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,17) 109.0651 estimate D2E/DX2 ! ! A16 A(12,3,15) 109.8752 estimate D2E/DX2 ! ! A17 A(12,3,17) 109.0672 estimate D2E/DX2 ! ! A18 A(15,3,17) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2561 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2558 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.4746 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4724 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.4716 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.4757 estimate D2E/DX2 ! ! A27 A(2,9,12) 109.8738 estimate D2E/DX2 ! ! A28 A(10,9,11) 107.4686 estimate D2E/DX2 ! ! A29 A(10,9,12) 110.2543 estimate D2E/DX2 ! ! A30 A(11,9,12) 110.2569 estimate D2E/DX2 ! ! A31 A(3,12,9) 109.8742 estimate D2E/DX2 ! ! A32 A(3,12,13) 109.4759 estimate D2E/DX2 ! ! A33 A(3,12,14) 109.4711 estimate D2E/DX2 ! ! A34 A(9,12,13) 110.2576 estimate D2E/DX2 ! ! A35 A(9,12,14) 110.2551 estimate D2E/DX2 ! ! A36 A(13,12,14) 107.4672 estimate D2E/DX2 ! ! A37 A(3,17,18) 101.843 estimate D2E/DX2 ! ! A38 A(3,17,19) 109.8738 estimate D2E/DX2 ! ! A39 A(3,17,21) 117.3592 estimate D2E/DX2 ! ! A40 A(18,17,19) 117.2835 estimate D2E/DX2 ! ! A41 A(18,17,21) 109.4712 estimate D2E/DX2 ! ! A42 A(19,17,21) 101.7422 estimate D2E/DX2 ! ! A43 A(2,19,17) 109.8743 estimate D2E/DX2 ! ! A44 A(2,19,20) 111.9091 estimate D2E/DX2 ! ! A45 A(2,19,22) 127.6661 estimate D2E/DX2 ! ! A46 A(17,19,20) 106.8653 estimate D2E/DX2 ! ! A47 A(17,19,22) 92.3314 estimate D2E/DX2 ! ! A48 A(20,19,22) 105.2494 estimate D2E/DX2 ! ! A49 A(17,21,22) 80.0829 estimate D2E/DX2 ! ! A50 A(17,21,23) 109.4712 estimate D2E/DX2 ! ! A51 A(17,21,25) 100.3739 estimate D2E/DX2 ! ! A52 A(23,21,25) 134.7089 estimate D2E/DX2 ! ! A53 A(19,22,21) 85.2795 estimate D2E/DX2 ! ! A54 A(19,22,24) 88.8965 estimate D2E/DX2 ! ! A55 A(19,22,25) 105.0939 estimate D2E/DX2 ! ! A56 A(24,22,25) 149.6311 estimate D2E/DX2 ! ! A57 L(22,21,23,17,-1) 189.5541 estimate D2E/DX2 ! ! A58 L(21,22,24,19,-1) 174.176 estimate D2E/DX2 ! ! A59 L(22,21,23,17,-2) 189.6632 estimate D2E/DX2 ! ! A60 L(21,22,24,19,-2) 169.9122 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,16) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,19) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,16) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,19) -179.3064 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2401 estimate D2E/DX2 ! ! D8 D(6,1,2,16) 58.7508 estimate D2E/DX2 ! ! D9 D(6,1,2,19) -61.7415 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.8008 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.693 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0551 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5613 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.8001 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4515 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0547 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -179.3055 estimate D2E/DX2 ! ! D20 D(1,2,9,11) -61.7407 estimate D2E/DX2 ! ! D21 D(1,2,9,12) 59.4798 estimate D2E/DX2 ! ! D22 D(16,2,9,10) -58.817 estimate D2E/DX2 ! ! D23 D(16,2,9,11) 58.7478 estimate D2E/DX2 ! ! D24 D(16,2,9,12) 179.9683 estimate D2E/DX2 ! ! D25 D(19,2,9,10) 61.6732 estimate D2E/DX2 ! ! D26 D(19,2,9,11) 179.2379 estimate D2E/DX2 ! ! D27 D(19,2,9,12) -59.5415 estimate D2E/DX2 ! ! D28 D(1,2,19,17) -59.5342 estimate D2E/DX2 ! ! D29 D(1,2,19,20) 59.0139 estimate D2E/DX2 ! ! D30 D(1,2,19,22) -169.0271 estimate D2E/DX2 ! ! D31 D(9,2,19,17) 59.4841 estimate D2E/DX2 ! ! D32 D(9,2,19,20) 178.0322 estimate D2E/DX2 ! ! D33 D(9,2,19,22) -50.0088 estimate D2E/DX2 ! ! D34 D(16,2,19,17) 179.9743 estimate D2E/DX2 ! ! D35 D(16,2,19,20) -61.4776 estimate D2E/DX2 ! ! D36 D(16,2,19,22) 70.4814 estimate D2E/DX2 ! ! D37 D(12,3,4,1) 59.4794 estimate D2E/DX2 ! ! D38 D(12,3,4,7) -61.7392 estimate D2E/DX2 ! ! D39 D(12,3,4,8) -179.3038 estimate D2E/DX2 ! ! D40 D(15,3,4,1) 179.9705 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 58.7519 estimate D2E/DX2 ! ! D42 D(15,3,4,8) -58.8127 estimate D2E/DX2 ! ! D43 D(17,3,4,1) -59.5413 estimate D2E/DX2 ! ! D44 D(17,3,4,7) 179.24 estimate D2E/DX2 ! ! D45 D(17,3,4,8) 61.6755 estimate D2E/DX2 ! ! D46 D(4,3,12,9) -59.5417 estimate D2E/DX2 ! ! D47 D(4,3,12,13) 179.2366 estimate D2E/DX2 ! ! D48 D(4,3,12,14) 61.6739 estimate D2E/DX2 ! ! D49 D(15,3,12,9) 179.9679 estimate D2E/DX2 ! ! D50 D(15,3,12,13) 58.7461 estimate D2E/DX2 ! ! D51 D(15,3,12,14) -58.8166 estimate D2E/DX2 ! ! D52 D(17,3,12,9) 59.4778 estimate D2E/DX2 ! ! D53 D(17,3,12,13) -61.744 estimate D2E/DX2 ! ! D54 D(17,3,12,14) -179.3067 estimate D2E/DX2 ! ! D55 D(4,3,17,18) -65.5336 estimate D2E/DX2 ! ! D56 D(4,3,17,19) 59.4837 estimate D2E/DX2 ! ! D57 D(4,3,17,21) 174.9954 estimate D2E/DX2 ! ! D58 D(12,3,17,18) 175.4475 estimate D2E/DX2 ! ! D59 D(12,3,17,19) -59.5352 estimate D2E/DX2 ! ! D60 D(12,3,17,21) 55.9765 estimate D2E/DX2 ! ! D61 D(15,3,17,18) 54.9557 estimate D2E/DX2 ! ! D62 D(15,3,17,19) 179.973 estimate D2E/DX2 ! ! D63 D(15,3,17,21) -64.5153 estimate D2E/DX2 ! ! D64 D(2,9,12,3) 0.0517 estimate D2E/DX2 ! ! D65 D(2,9,12,13) 120.8031 estimate D2E/DX2 ! ! D66 D(2,9,12,14) -120.692 estimate D2E/DX2 ! ! D67 D(10,9,12,3) -120.6921 estimate D2E/DX2 ! ! D68 D(10,9,12,13) 0.0593 estimate D2E/DX2 ! ! D69 D(10,9,12,14) 118.5642 estimate D2E/DX2 ! ! D70 D(11,9,12,3) 120.8021 estimate D2E/DX2 ! ! D71 D(11,9,12,13) -118.4465 estimate D2E/DX2 ! ! D72 D(11,9,12,14) 0.0584 estimate D2E/DX2 ! ! D73 D(3,17,19,2) 0.0447 estimate D2E/DX2 ! ! D74 D(3,17,19,20) -121.5689 estimate D2E/DX2 ! ! D75 D(3,17,19,22) 131.7281 estimate D2E/DX2 ! ! D76 D(18,17,19,2) 115.6382 estimate D2E/DX2 ! ! D77 D(18,17,19,20) -5.9754 estimate D2E/DX2 ! ! D78 D(18,17,19,22) -112.6784 estimate D2E/DX2 ! ! D79 D(21,17,19,2) -125.0026 estimate D2E/DX2 ! ! D80 D(21,17,19,20) 113.3838 estimate D2E/DX2 ! ! D81 D(21,17,19,22) 6.6808 estimate D2E/DX2 ! ! D82 D(3,17,21,22) -125.4976 estimate D2E/DX2 ! ! D83 D(3,17,21,23) 44.8392 estimate D2E/DX2 ! ! D84 D(3,17,21,25) -169.7442 estimate D2E/DX2 ! ! D85 D(18,17,21,22) 119.1592 estimate D2E/DX2 ! ! D86 D(18,17,21,23) -70.5041 estimate D2E/DX2 ! ! D87 D(18,17,21,25) 74.9126 estimate D2E/DX2 ! ! D88 D(19,17,21,22) -5.5967 estimate D2E/DX2 ! ! D89 D(19,17,21,23) 164.74 estimate D2E/DX2 ! ! D90 D(19,17,21,25) -49.8433 estimate D2E/DX2 ! ! D91 D(2,19,22,21) 112.1812 estimate D2E/DX2 ! ! D92 D(2,19,22,24) -57.731 estimate D2E/DX2 ! ! D93 D(2,19,22,25) 149.5726 estimate D2E/DX2 ! ! D94 D(17,19,22,21) -5.2864 estimate D2E/DX2 ! ! D95 D(17,19,22,24) -175.1986 estimate D2E/DX2 ! ! D96 D(17,19,22,25) 32.105 estimate D2E/DX2 ! ! D97 D(20,19,22,21) -113.4698 estimate D2E/DX2 ! ! D98 D(20,19,22,24) 76.618 estimate D2E/DX2 ! ! D99 D(20,19,22,25) -76.0784 estimate D2E/DX2 ! ! D100 D(17,21,22,19) 5.3029 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 150 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.754098 0.311475 0.000000 2 6 0 0.772135 0.311475 0.000000 3 6 0 -0.098371 2.719606 0.000000 4 6 0 -1.271836 1.743717 0.000781 5 1 0 -1.127390 -0.235222 -0.903203 6 1 0 -1.127422 -0.236209 0.902587 7 1 0 -1.909543 1.925939 -0.901503 8 1 0 -1.907947 1.925526 0.904278 9 6 0 1.270632 1.043380 -1.243064 10 1 0 2.390352 1.036410 -1.256450 11 1 0 0.920135 0.503927 -2.159651 12 6 0 0.752268 2.475393 -1.243446 13 1 0 1.608026 3.197506 -1.258114 14 1 0 0.136964 2.664719 -2.159718 15 1 0 -0.479459 3.773861 0.000032 16 1 0 1.153211 -0.742776 0.000002 17 6 0 0.753560 2.475862 1.242648 18 1 0 0.082031 2.755055 2.027505 19 6 0 1.270751 1.043420 1.242975 20 1 0 0.918148 0.586271 2.143856 21 6 0 2.059873 3.280749 1.374191 22 6 0 2.745519 1.507685 1.562572 23 8 0 1.812885 4.648555 1.038034 24 8 0 3.172658 0.149582 1.428372 25 8 0 2.600460 2.681784 2.365909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 2.486046 1.526235 2.495819 2.915779 2.738766 10 H 3.462913 2.173206 3.256618 3.936056 3.757172 11 H 2.739377 2.173254 3.257404 3.318024 2.513436 12 C 2.915105 2.495815 1.526232 2.486051 3.316069 13 H 3.935944 3.257413 2.173253 3.462936 4.403644 14 H 3.316041 3.256621 2.173195 2.738744 3.403980 15 H 3.473261 3.681658 1.121018 2.179300 4.160336 16 H 2.179283 1.121010 3.681650 3.473255 2.504901 17 C 2.915781 2.495815 1.526228 2.486061 3.936067 18 H 3.283438 3.249323 2.035824 2.638820 4.358153 19 C 2.486110 1.526220 2.495813 2.915169 3.462959 20 H 2.732771 2.166322 3.190697 3.275436 3.760804 21 C 4.315486 3.516142 2.619408 3.917781 5.263765 22 C 4.014956 2.786897 3.463827 4.316717 4.910926 23 O 5.145598 4.579404 2.907105 4.362280 6.022034 24 O 4.181611 2.798029 4.398284 4.932830 4.906601 25 O 4.740142 3.815581 3.589240 4.633409 5.752641 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.462922 3.317994 3.936067 0.000000 10 H 4.319228 4.405263 4.892305 1.119822 0.000000 11 H 3.757338 3.407658 4.405298 1.119817 1.805782 12 C 3.935921 2.739354 3.462920 1.522945 2.180404 13 H 4.893026 3.757306 4.319252 2.180440 2.298341 14 H 4.403608 2.513383 3.757145 2.180412 2.923190 15 H 4.161144 2.504540 2.504911 3.473274 4.160313 16 H 2.504507 4.161155 4.160317 2.179301 2.504934 17 C 3.317991 3.462935 2.738792 2.915156 3.316112 18 H 3.416998 3.637704 2.431002 3.878044 4.366514 19 C 2.739443 3.935975 3.316165 2.486039 2.738737 20 H 2.530134 4.366321 3.364071 3.435756 3.732571 21 C 4.769722 4.771851 4.219128 3.532526 3.473693 22 C 4.298421 5.283579 4.718336 3.203509 2.880127 23 O 5.703041 5.003090 4.612740 4.300550 4.318068 24 O 4.349250 5.866220 5.407513 3.398993 2.933724 25 O 4.955108 5.620268 4.799378 4.180609 3.984078 11 12 13 14 15 11 H 0.000000 12 C 2.180433 0.000000 13 H 2.922556 1.119814 0.000000 14 H 2.298343 1.119820 1.805762 0.000000 15 H 4.161197 2.179314 2.504538 2.504934 0.000000 16 H 2.504535 3.473259 4.161194 4.160309 4.802668 17 C 3.935977 2.486094 2.739469 3.462940 2.179273 18 H 4.827242 3.350604 3.649619 4.188558 2.337496 19 C 3.462925 2.915761 3.318025 3.936039 3.473248 20 H 4.304295 3.882024 4.343717 4.842617 4.087789 21 C 4.636570 3.034873 2.672101 4.070084 2.929109 22 C 4.265502 3.575367 3.479319 4.690281 4.239997 23 O 5.310380 3.324559 2.723932 4.119458 2.664091 24 O 4.251274 4.290256 4.353749 5.330642 5.339805 25 O 5.295965 4.060277 3.792682 5.152708 4.034341 16 17 18 19 20 16 H 0.000000 17 C 3.473258 0.000000 18 H 4.182465 1.070000 0.000000 19 C 2.179287 1.522950 2.226709 0.000000 20 H 2.533324 2.099957 2.327284 1.070000 0.000000 21 C 4.347319 1.540000 2.148263 2.376041 3.025909 22 C 3.168855 2.237772 2.977627 1.578805 2.127481 23 O 5.529840 2.425826 2.749592 3.651426 4.304132 24 O 2.629584 3.361266 4.086493 2.109637 2.405291 25 O 4.406773 2.171442 2.542120 2.390260 2.696415 21 22 23 24 25 21 C 0.000000 22 C 1.910328 0.000000 23 O 1.430000 3.318134 0.000000 24 O 3.323467 1.430000 4.716154 0.000000 25 O 1.278474 1.430000 2.500343 2.760150 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277197 0.620743 -0.776325 2 6 0 -1.165461 1.205472 0.090580 3 6 0 -0.854593 -1.326383 -0.132915 4 6 0 -2.091870 -0.884975 -0.909887 5 1 0 -3.270900 0.849513 -0.313487 6 1 0 -2.257127 1.104887 -1.785876 7 1 0 -2.991631 -1.422797 -0.515972 8 1 0 -1.976453 -1.167325 -1.987364 9 6 0 -1.213285 0.553129 1.469548 10 1 0 -0.407914 0.986591 2.115681 11 1 0 -2.195058 0.782133 1.957060 12 6 0 -1.029157 -0.952784 1.336552 13 1 0 -0.130686 -1.286200 1.915834 14 1 0 -1.917668 -1.490479 1.755396 15 1 0 -0.718473 -2.434794 -0.230779 16 1 0 -1.301570 2.313880 0.188409 17 6 0 0.368229 -0.602358 -0.689572 18 1 0 0.429429 -1.003896 -1.679481 19 6 0 0.183048 0.903489 -0.557246 20 1 0 0.252779 1.312683 -1.543449 21 6 0 1.709490 -0.818115 0.035734 22 6 0 1.618970 1.089721 0.072096 23 8 0 1.877517 -2.208765 0.323414 24 8 0 1.321810 2.474245 0.271316 25 8 0 2.425204 0.075541 -0.533151 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195518 0.8935853 0.6646672 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.3280803590 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = 0.148899186956 A.U. after 21 cycles Convg = 0.3463D-08 -V/T = 1.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.64539 -1.50764 -1.33162 -1.28840 -1.19895 Alpha occ. eigenvalues -- -1.18403 -1.17183 -0.97030 -0.91405 -0.87005 Alpha occ. eigenvalues -- -0.84541 -0.81384 -0.70118 -0.68739 -0.66992 Alpha occ. eigenvalues -- -0.64766 -0.63034 -0.62134 -0.58148 -0.53534 Alpha occ. eigenvalues -- -0.52562 -0.51052 -0.50630 -0.49656 -0.49428 Alpha occ. eigenvalues -- -0.49184 -0.48248 -0.45968 -0.45267 -0.44177 Alpha occ. eigenvalues -- -0.42264 -0.42021 -0.41213 -0.40695 -0.39344 Alpha virt. eigenvalues -- -0.06552 -0.04854 0.00891 0.06781 0.09179 Alpha virt. eigenvalues -- 0.10297 0.10985 0.12064 0.12445 0.13175 Alpha virt. eigenvalues -- 0.13498 0.13698 0.13794 0.14310 0.14357 Alpha virt. eigenvalues -- 0.15065 0.15108 0.15427 0.15998 0.16116 Alpha virt. eigenvalues -- 0.16829 0.16992 0.17209 0.17534 0.17861 Alpha virt. eigenvalues -- 0.17936 0.18181 0.18376 0.18557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155652 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.068586 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092839 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158163 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.905806 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917302 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 0.907562 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.918667 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.160338 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.911534 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911073 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161718 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.906032 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911616 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.882050 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.883304 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.188878 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858853 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 4.083274 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.875031 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.745261 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.752783 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.304531 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.266276 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.072870 Mulliken atomic charges: 1 1 C -0.155652 2 C -0.068586 3 C -0.092839 4 C -0.158163 5 H 0.094194 6 H 0.082698 7 H 0.092438 8 H 0.081333 9 C -0.160338 10 H 0.088466 11 H 0.088927 12 C -0.161718 13 H 0.093968 14 H 0.088384 15 H 0.117950 16 H 0.116696 17 C -0.188878 18 H 0.141147 19 C -0.083274 20 H 0.124969 21 C 0.254739 22 C 0.247217 23 O -0.304531 24 O -0.266276 25 O -0.072870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021240 2 C 0.048110 3 C 0.025111 4 C 0.015608 9 C 0.017054 12 C 0.020634 17 C -0.047731 19 C 0.041695 21 C 0.254739 22 C 0.247217 23 O -0.304531 24 O -0.266276 25 O -0.072870 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5021 Y= 0.5701 Z= -1.2777 Tot= 2.8667 N-N= 4.963280803590D+02 E-N=-8.923568308778D+02 KE=-4.853502937102D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049492 0.002153770 0.003985898 2 6 0.017391851 -0.001247325 -0.001175548 3 6 0.004092558 0.003651290 -0.012888210 4 6 0.000320049 -0.000993469 0.001863915 5 1 0.001146998 -0.000145264 -0.000053793 6 1 -0.000366814 -0.000340053 0.000055190 7 1 0.000436493 0.000495343 0.000004794 8 1 -0.000577326 -0.000051491 -0.000010893 9 6 -0.000498294 0.000469403 -0.001450732 10 1 0.000341190 -0.000577661 0.000277126 11 1 -0.000004874 -0.000287904 0.000226359 12 6 -0.001110145 -0.000908491 -0.002309115 13 1 0.000009743 0.001029487 0.000409447 14 1 -0.000050857 0.000145468 0.000074720 15 1 0.001107330 0.001306414 0.000120884 16 1 0.001384686 -0.000168773 0.000954932 17 6 -0.038296610 0.003701633 -0.082743324 18 1 -0.012662491 0.007880248 0.038482396 19 6 -0.036243698 0.063909798 -0.027698320 20 1 -0.007634017 -0.026777308 0.029118039 21 6 -0.213174522 0.330031898 -0.125492747 22 6 -0.000276924 -0.320593271 -0.005923941 23 8 0.079745170 -0.212574546 0.061849758 24 8 0.031942836 0.215373447 0.047739474 25 8 0.173027159 -0.065482643 0.074583692 ------------------------------------------------------------------- Cartesian Forces: Max 0.330031898 RMS 0.076257478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.231642124 RMS 0.032267408 Search for a local minimum. Step number 1 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00438 0.00637 0.00715 0.01997 0.02041 Eigenvalues --- 0.02062 0.02197 0.02871 0.03048 0.03457 Eigenvalues --- 0.03790 0.03939 0.04389 0.04412 0.04511 Eigenvalues --- 0.04595 0.04602 0.04904 0.05004 0.05147 Eigenvalues --- 0.05302 0.05469 0.05871 0.06173 0.07323 Eigenvalues --- 0.07439 0.07900 0.07900 0.07900 0.07900 Eigenvalues --- 0.08007 0.08323 0.08842 0.09088 0.09228 Eigenvalues --- 0.11376 0.12735 0.13673 0.14629 0.16591 Eigenvalues --- 0.19215 0.20074 0.22386 0.24888 0.25273 Eigenvalues --- 0.25752 0.27244 0.27545 0.27741 0.29213 Eigenvalues --- 0.29774 0.29835 0.29925 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.33418 0.37230 Eigenvalues --- 0.37230 0.40989 0.40989 0.59371 RFO step: Lambda=-3.18483922D-01 EMin= 4.37738935D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.434 Iteration 1 RMS(Cart)= 0.03082803 RMS(Int)= 0.00284688 Iteration 2 RMS(Cart)= 0.00218044 RMS(Int)= 0.00168960 Iteration 3 RMS(Cart)= 0.00001725 RMS(Int)= 0.00168955 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00168955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.00284 0.00000 0.00177 0.00186 2.88603 R2 2.87795 0.00091 0.00000 0.00114 0.00131 2.87927 R3 2.11616 -0.00027 0.00000 -0.00018 -0.00018 2.11597 R4 2.11615 0.00033 0.00000 0.00023 0.00023 2.11638 R5 2.88417 0.00287 0.00000 0.00209 0.00211 2.88628 R6 2.11840 0.00063 0.00000 0.00043 0.00043 2.11883 R7 2.88414 -0.00220 0.00000 -0.00363 -0.00367 2.88047 R8 2.88416 -0.00273 0.00000 -0.00135 -0.00133 2.88283 R9 2.88416 0.00294 0.00000 0.00224 0.00230 2.88646 R10 2.11842 0.00085 0.00000 0.00058 0.00058 2.11900 R11 2.88415 -0.00271 0.00000 -0.00039 -0.00055 2.88360 R12 2.11615 -0.00017 0.00000 -0.00012 -0.00012 2.11603 R13 2.11615 0.00031 0.00000 0.00021 0.00021 2.11637 R14 2.11616 0.00034 0.00000 0.00023 0.00023 2.11639 R15 2.11615 -0.00005 0.00000 -0.00003 -0.00003 2.11612 R16 2.87795 0.00660 0.00000 0.00496 0.00509 2.88304 R17 2.11614 0.00067 0.00000 0.00046 0.00046 2.11660 R18 2.11615 -0.00001 0.00000 -0.00001 -0.00001 2.11615 R19 2.02201 0.03823 0.00000 0.02405 0.02405 2.04605 R20 2.87796 0.00894 0.00000 0.01074 0.01100 2.88896 R21 2.91018 0.00960 0.00000 0.01209 0.01168 2.92186 R22 2.02201 0.03847 0.00000 0.02420 0.02420 2.04620 R23 2.98351 0.04552 0.00000 0.02989 0.03049 3.01400 R24 3.61000 0.06472 0.00000 0.06368 0.06310 3.67310 R25 2.70231 -0.23164 0.00000 -0.13817 -0.13817 2.56413 R26 2.41597 0.14133 0.00000 0.06241 0.06142 2.47739 R27 2.70231 -0.19948 0.00000 -0.11899 -0.11899 2.58332 R28 2.70231 -0.00116 0.00000 -0.00962 -0.00874 2.69357 A1 1.91767 0.00516 0.00000 0.00416 0.00423 1.92190 A2 1.91065 -0.00156 0.00000 -0.00169 -0.00171 1.90894 A3 1.91068 -0.00210 0.00000 -0.00131 -0.00133 1.90935 A4 1.92433 -0.00165 0.00000 -0.00125 -0.00128 1.92305 A5 1.92432 -0.00084 0.00000 -0.00052 -0.00053 1.92379 A6 1.87569 0.00084 0.00000 0.00048 0.00049 1.87619 A7 1.90352 -0.00319 0.00000 -0.00249 -0.00255 1.90097 A8 1.91765 0.00057 0.00000 0.00049 0.00053 1.91818 A9 1.90361 0.00034 0.00000 -0.00039 -0.00042 1.90318 A10 1.91767 0.00219 0.00000 0.00237 0.00240 1.92007 A11 1.90352 0.00324 0.00000 0.00232 0.00232 1.90585 A12 1.91767 -0.00314 0.00000 -0.00229 -0.00229 1.91538 A13 1.90353 0.00202 0.00000 0.00066 0.00064 1.90417 A14 1.91767 0.00061 0.00000 0.00120 0.00125 1.91892 A15 1.90355 -0.00345 0.00000 -0.00318 -0.00324 1.90030 A16 1.91768 0.00061 0.00000 0.00114 0.00115 1.91883 A17 1.90358 -0.00349 0.00000 -0.00258 -0.00262 1.90096 A18 1.91763 0.00363 0.00000 0.00269 0.00275 1.92038 A19 1.91766 -0.00196 0.00000 -0.00068 -0.00069 1.91697 A20 1.92433 0.00190 0.00000 0.00101 0.00101 1.92534 A21 1.92433 -0.00051 0.00000 -0.00035 -0.00035 1.92398 A22 1.91069 -0.00100 0.00000 -0.00102 -0.00101 1.90968 A23 1.91065 0.00198 0.00000 0.00119 0.00120 1.91185 A24 1.87568 -0.00037 0.00000 -0.00015 -0.00015 1.87553 A25 1.91064 -0.00222 0.00000 -0.00157 -0.00160 1.90904 A26 1.91071 0.00146 0.00000 0.00047 0.00048 1.91119 A27 1.91766 0.00029 0.00000 0.00081 0.00083 1.91849 A28 1.87568 0.00003 0.00000 0.00008 0.00008 1.87576 A29 1.92430 0.00247 0.00000 0.00171 0.00172 1.92602 A30 1.92435 -0.00206 0.00000 -0.00153 -0.00155 1.92280 A31 1.91767 0.00010 0.00000 0.00078 0.00083 1.91850 A32 1.91071 0.00106 0.00000 0.00008 0.00008 1.91079 A33 1.91063 -0.00172 0.00000 -0.00118 -0.00122 1.90942 A34 1.92436 -0.00096 0.00000 -0.00047 -0.00051 1.92385 A35 1.92431 0.00152 0.00000 0.00071 0.00072 1.92503 A36 1.87566 -0.00001 0.00000 0.00005 0.00006 1.87572 A37 1.77749 0.00922 0.00000 0.01172 0.01172 1.78921 A38 1.91766 0.01045 0.00000 0.00635 0.00648 1.92414 A39 2.04831 -0.00803 0.00000 -0.00448 -0.00386 2.04445 A40 2.04698 -0.01070 0.00000 -0.01075 -0.01081 2.03618 A41 1.91063 0.00337 0.00000 -0.00083 -0.00096 1.90967 A42 1.77574 -0.00555 0.00000 -0.00325 -0.00383 1.77191 A43 1.91767 -0.00958 0.00000 -0.00584 -0.00591 1.91176 A44 1.95318 0.00709 0.00000 0.00526 0.00523 1.95841 A45 2.22819 -0.00946 0.00000 -0.01127 -0.01140 2.21680 A46 1.86515 -0.00072 0.00000 -0.00091 -0.00095 1.86420 A47 1.61149 0.02202 0.00000 0.01959 0.01975 1.63123 A48 1.83695 -0.00657 0.00000 -0.00383 -0.00373 1.83322 A49 1.39771 0.01292 0.00000 0.00650 0.00709 1.40479 A50 1.91063 0.03585 0.00000 0.03931 0.03745 1.94808 A51 1.75185 0.10736 0.00000 0.08913 0.08176 1.83361 A52 2.35111 -0.04408 0.00000 -0.03152 -0.03572 2.31540 A53 1.48841 -0.02990 0.00000 -0.02251 -0.02259 1.46582 A54 1.55154 0.13087 0.00000 0.12287 0.11706 1.66860 A55 1.83424 0.08648 0.00000 0.06675 0.06032 1.89456 A56 2.61156 -0.07405 0.00000 -0.04792 -0.06424 2.54731 A57 3.30834 0.04877 0.00000 0.04581 0.04454 3.35288 A58 3.03995 0.10097 0.00000 0.10035 0.09447 3.13442 A59 3.31025 0.00134 0.00000 0.00692 0.00779 3.31804 A60 2.96553 -0.01200 0.00000 -0.00854 -0.01112 2.95441 D1 -1.03920 0.00036 0.00000 0.00120 0.00123 -1.03797 D2 3.14105 -0.00069 0.00000 -0.00045 -0.00045 3.14060 D3 1.03806 0.00260 0.00000 0.00231 0.00230 1.04036 D4 1.07643 0.00058 0.00000 0.00121 0.00124 1.07767 D5 -1.02650 -0.00047 0.00000 -0.00044 -0.00044 -1.02694 D6 -3.12949 0.00282 0.00000 0.00232 0.00231 -3.12718 D7 3.12833 -0.00053 0.00000 0.00005 0.00007 3.12840 D8 1.02539 -0.00158 0.00000 -0.00161 -0.00162 1.02378 D9 -1.07759 0.00171 0.00000 0.00115 0.00113 -1.07646 D10 0.00091 0.00151 0.00000 0.00087 0.00087 0.00179 D11 2.10837 0.00022 0.00000 -0.00018 -0.00018 2.10819 D12 -2.10649 0.00063 0.00000 0.00005 0.00005 -2.10644 D13 -2.10650 0.00118 0.00000 0.00109 0.00109 -2.10540 D14 0.00096 -0.00011 0.00000 0.00005 0.00004 0.00100 D15 2.06928 0.00030 0.00000 0.00028 0.00027 2.06956 D16 2.10836 0.00169 0.00000 0.00159 0.00160 2.10996 D17 -2.06737 0.00040 0.00000 0.00055 0.00055 -2.06682 D18 0.00095 0.00081 0.00000 0.00078 0.00078 0.00174 D19 -3.12947 -0.00074 0.00000 -0.00111 -0.00115 -3.13062 D20 -1.07758 -0.00114 0.00000 -0.00166 -0.00170 -1.07928 D21 1.03812 -0.00258 0.00000 -0.00274 -0.00278 1.03533 D22 -1.02655 -0.00069 0.00000 -0.00061 -0.00062 -1.02717 D23 1.02534 -0.00109 0.00000 -0.00116 -0.00117 1.02417 D24 3.14104 -0.00252 0.00000 -0.00224 -0.00225 3.13879 D25 1.07640 -0.00118 0.00000 -0.00053 -0.00050 1.07590 D26 3.12829 -0.00158 0.00000 -0.00108 -0.00105 3.12724 D27 -1.03920 -0.00302 0.00000 -0.00216 -0.00214 -1.04133 D28 -1.03907 0.00324 0.00000 0.00211 0.00219 -1.03688 D29 1.02999 0.00054 0.00000 0.00047 0.00041 1.03040 D30 -2.95008 -0.01284 0.00000 -0.01285 -0.01279 -2.96287 D31 1.03819 0.00148 0.00000 0.00022 0.00022 1.03842 D32 3.10725 -0.00123 0.00000 -0.00142 -0.00155 3.10569 D33 -0.87282 -0.01460 0.00000 -0.01474 -0.01476 -0.88757 D34 3.14114 0.00425 0.00000 0.00316 0.00320 -3.13884 D35 -1.07299 0.00155 0.00000 0.00152 0.00143 -1.07156 D36 1.23013 -0.01183 0.00000 -0.01180 -0.01177 1.21836 D37 1.03811 -0.00135 0.00000 -0.00174 -0.00179 1.03632 D38 -1.07755 -0.00183 0.00000 -0.00192 -0.00197 -1.07952 D39 -3.12944 -0.00196 0.00000 -0.00185 -0.00189 -3.13134 D40 3.14108 0.00102 0.00000 0.00080 0.00078 -3.14132 D41 1.02541 0.00054 0.00000 0.00062 0.00061 1.02602 D42 -1.02647 0.00042 0.00000 0.00069 0.00068 -1.02579 D43 -1.03919 0.00370 0.00000 0.00285 0.00290 -1.03630 D44 3.12833 0.00322 0.00000 0.00267 0.00272 3.13105 D45 1.07644 0.00310 0.00000 0.00275 0.00280 1.07924 D46 -1.03920 0.00086 0.00000 0.00137 0.00140 -1.03780 D47 3.12827 0.00131 0.00000 0.00141 0.00145 3.12972 D48 1.07641 0.00171 0.00000 0.00199 0.00204 1.07845 D49 3.14103 -0.00151 0.00000 -0.00120 -0.00124 3.13979 D50 1.02531 -0.00106 0.00000 -0.00117 -0.00119 1.02412 D51 -1.02654 -0.00066 0.00000 -0.00059 -0.00060 -1.02714 D52 1.03808 -0.00417 0.00000 -0.00360 -0.00368 1.03440 D53 -1.07764 -0.00372 0.00000 -0.00356 -0.00363 -1.08127 D54 -3.12949 -0.00332 0.00000 -0.00298 -0.00304 -3.13253 D55 -1.14378 0.00257 0.00000 0.00228 0.00222 -1.14156 D56 1.03819 0.00070 0.00000 -0.00026 -0.00023 1.03796 D57 3.05425 -0.00392 0.00000 -0.00265 -0.00288 3.05137 D58 3.06214 0.00420 0.00000 0.00486 0.00487 3.06701 D59 -1.03909 0.00233 0.00000 0.00232 0.00243 -1.03666 D60 0.97697 -0.00229 0.00000 -0.00007 -0.00022 0.97675 D61 0.95916 0.00340 0.00000 0.00342 0.00341 0.96257 D62 3.14112 0.00152 0.00000 0.00088 0.00097 -3.14110 D63 -1.12600 -0.00310 0.00000 -0.00151 -0.00168 -1.12769 D64 0.00090 -0.00247 0.00000 -0.00140 -0.00142 -0.00052 D65 2.10841 -0.00171 0.00000 -0.00110 -0.00111 2.10730 D66 -2.10647 -0.00138 0.00000 -0.00088 -0.00091 -2.10738 D67 -2.10647 -0.00149 0.00000 -0.00106 -0.00108 -2.10755 D68 0.00104 -0.00072 0.00000 -0.00076 -0.00077 0.00027 D69 2.06934 -0.00039 0.00000 -0.00055 -0.00056 2.06878 D70 2.10839 -0.00179 0.00000 -0.00127 -0.00128 2.10711 D71 -2.06728 -0.00102 0.00000 -0.00097 -0.00097 -2.06825 D72 0.00102 -0.00069 0.00000 -0.00076 -0.00076 0.00025 D73 0.00078 -0.00076 0.00000 -0.00026 -0.00030 0.00048 D74 -2.12178 -0.00336 0.00000 -0.00269 -0.00264 -2.12442 D75 2.29909 -0.00358 0.00000 -0.00498 -0.00512 2.29397 D76 2.01827 0.01206 0.00000 0.01272 0.01267 2.03094 D77 -0.10429 0.00947 0.00000 0.01029 0.01033 -0.09396 D78 -1.96661 0.00925 0.00000 0.00800 0.00786 -1.95875 D79 -2.18171 0.00666 0.00000 0.00371 0.00321 -2.17849 D80 1.97892 0.00406 0.00000 0.00128 0.00088 1.97980 D81 0.11660 0.00385 0.00000 -0.00101 -0.00160 0.11500 D82 -2.19035 -0.00739 0.00000 -0.00140 -0.00104 -2.19139 D83 0.78259 -0.00873 0.00000 -0.00832 -0.00884 0.77376 D84 -2.96259 0.05708 0.00000 0.06114 0.06214 -2.90046 D85 2.07972 -0.01670 0.00000 -0.01309 -0.01303 2.06669 D86 -1.23053 -0.01804 0.00000 -0.02001 -0.02082 -1.25135 D87 1.30747 0.04776 0.00000 0.04945 0.05015 1.35762 D88 -0.09768 -0.00265 0.00000 0.00178 0.00224 -0.09544 D89 2.87526 -0.00399 0.00000 -0.00514 -0.00555 2.86970 D90 -0.86993 0.06182 0.00000 0.06432 0.06542 -0.80451 D91 1.95793 0.00054 0.00000 0.00640 0.00663 1.96457 D92 -1.00760 0.01254 0.00000 0.01494 0.01775 -0.98984 D93 2.61053 -0.01653 0.00000 -0.03007 -0.03388 2.57665 D94 -0.09227 -0.00202 0.00000 0.00181 0.00221 -0.09006 D95 -3.05779 0.00998 0.00000 0.01035 0.01333 -3.04446 D96 0.56034 -0.01909 0.00000 -0.03466 -0.03831 0.52203 D97 -1.98042 -0.00701 0.00000 -0.00262 -0.00223 -1.98265 D98 1.33724 0.00499 0.00000 0.00592 0.00889 1.34613 D99 -1.32782 -0.02408 0.00000 -0.03909 -0.04274 -1.37056 D100 0.09255 0.00172 0.00000 -0.00204 -0.00243 0.09012 Item Value Threshold Converged? Maximum Force 0.231642 0.000450 NO RMS Force 0.032267 0.000300 NO Maximum Displacement 0.216086 0.001800 NO RMS Displacement 0.030059 0.001200 NO Predicted change in Energy=-1.243588D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765658 0.313745 -0.008627 2 6 0 0.761524 0.310433 0.001637 3 6 0 -0.115014 2.722620 -0.005912 4 6 0 -1.286580 1.745568 -0.011588 5 1 0 -1.132214 -0.232585 -0.914686 6 1 0 -1.144860 -0.234352 0.891405 7 1 0 -1.918569 1.927436 -0.917880 8 1 0 -1.929085 1.925885 0.887814 9 6 0 1.266653 1.043768 -1.239279 10 1 0 2.386554 1.035959 -1.245445 11 1 0 0.921590 0.504979 -2.158295 12 6 0 0.745989 2.477805 -1.243586 13 1 0 1.601675 3.200475 -1.252235 14 1 0 0.136768 2.667092 -2.163918 15 1 0 -0.496335 3.777118 -0.007798 16 1 0 1.140937 -0.744656 0.004836 17 6 0 0.728979 2.474284 1.240877 18 1 0 0.052738 2.749140 2.040530 19 6 0 1.252106 1.037822 1.248094 20 1 0 0.891002 0.577606 2.159286 21 6 0 2.040755 3.281400 1.376837 22 6 0 2.748885 1.482024 1.573927 23 8 0 1.859749 4.587270 1.055791 24 8 0 3.287006 0.230380 1.461713 25 8 0 2.708938 2.686479 2.335098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527220 0.000000 3 C 2.495200 2.566519 0.000000 4 C 1.523642 2.500903 1.525526 0.000000 5 H 1.119724 2.172731 3.254812 2.180024 0.000000 6 H 1.119939 2.173195 3.257214 2.180725 1.806136 7 H 2.181730 3.262378 2.171823 1.119755 2.298707 8 H 2.180864 3.261039 2.173566 1.119933 2.922841 9 C 2.485503 1.527353 2.499748 2.918689 2.736604 10 H 3.462333 2.173091 3.261765 3.939272 3.755041 11 H 2.739425 2.174575 3.259637 3.320155 2.511708 12 C 2.914336 2.499665 1.527449 2.487032 3.313916 13 H 3.934976 3.260428 2.174555 3.463810 4.401589 14 H 3.316307 3.260949 2.173354 2.740009 3.402796 15 H 3.473829 3.687845 1.121328 2.179839 4.159868 16 H 2.180710 1.121239 3.687754 3.477689 2.504986 17 C 2.909146 2.493798 1.525935 2.482373 3.929075 18 H 3.286330 3.256801 2.053476 2.648040 4.362121 19 C 2.484956 1.524277 2.506011 2.921066 3.460713 20 H 2.741167 2.177980 3.209553 3.289178 3.768172 21 C 4.313055 3.514862 2.621368 3.918886 5.259934 22 C 4.027575 2.791832 3.498126 4.343764 4.918944 23 O 5.127257 4.539677 2.916131 4.371951 6.005466 24 O 4.311952 2.918268 4.465301 5.038263 5.038960 25 O 4.816195 3.857857 3.668288 4.728257 5.816914 6 7 8 9 10 6 H 0.000000 7 H 2.923263 0.000000 8 H 2.298183 1.805725 0.000000 9 C 3.462484 3.321115 3.938959 0.000000 10 H 4.318646 4.408641 4.895662 1.119945 0.000000 11 H 3.757326 3.410062 4.407279 1.119800 1.805922 12 C 3.935644 2.740231 3.464608 1.525638 2.184119 13 H 4.892513 3.758263 4.320956 2.182611 2.302435 14 H 4.404083 2.514779 3.759016 2.183295 2.926726 15 H 4.161855 2.504461 2.506383 3.477912 4.166146 16 H 2.504252 4.165580 4.163709 2.182221 2.507061 17 C 3.312116 3.459594 2.736915 2.913184 3.316343 18 H 3.414082 3.648758 2.436006 3.890890 4.379420 19 C 2.736987 3.941578 3.322414 2.487422 2.739473 20 H 2.532101 4.380033 3.374521 3.450894 3.746860 21 C 4.769099 4.772337 4.223293 3.528498 3.469575 22 C 4.309644 5.309673 4.748807 3.209861 2.877346 23 O 5.683549 5.024518 4.633190 4.263275 4.264389 24 O 4.492512 5.969964 5.514681 3.469695 2.964536 25 O 5.046510 5.707174 4.917764 4.189852 3.955811 11 12 13 14 15 11 H 0.000000 12 C 2.181644 0.000000 13 H 2.923894 1.120056 0.000000 14 H 2.300154 1.119817 1.805995 0.000000 15 H 4.164378 2.181458 2.506549 2.506359 0.000000 16 H 2.507756 3.478332 4.166121 4.165558 4.809081 17 C 3.933146 2.484525 2.739446 3.461289 2.181275 18 H 4.839555 3.367438 3.666771 4.206088 2.356664 19 C 3.463618 2.922016 3.324291 3.942122 3.483971 20 H 4.318301 3.900170 4.361533 4.860547 4.105829 21 C 4.632301 3.031304 2.666714 4.066877 2.932538 22 C 4.268853 3.597437 3.500908 4.711585 4.277939 23 O 5.279734 3.313221 2.704955 4.125806 2.709003 24 O 4.333019 4.338931 4.362031 5.385793 5.390035 25 O 5.305105 4.087015 3.789351 5.182430 4.117333 16 17 18 19 20 16 H 0.000000 17 C 3.472618 0.000000 18 H 4.187462 1.082724 0.000000 19 C 2.176068 1.528770 2.234961 0.000000 20 H 2.540177 2.113554 2.330740 1.082805 0.000000 21 C 4.347550 1.546182 2.162406 2.381636 3.040503 22 C 3.163170 2.274977 3.015379 1.594939 2.147636 23 O 5.481845 2.403665 2.759297 3.606216 4.270079 24 O 2.771064 3.409893 4.140008 2.199639 2.519525 25 O 4.434122 2.272132 2.673218 2.453979 2.789829 21 22 23 24 25 21 C 0.000000 22 C 1.943720 0.000000 23 O 1.356882 3.271327 0.000000 24 O 3.296827 1.367033 4.602643 0.000000 25 O 1.310978 1.425374 2.443512 2.670091 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.277860 0.715464 -0.756299 2 6 0 -1.121054 1.255928 0.081614 3 6 0 -0.946969 -1.296778 -0.119403 4 6 0 -2.174155 -0.799828 -0.877220 5 1 0 -3.248722 0.999138 -0.275947 6 1 0 -2.253966 1.187427 -1.771653 7 1 0 -3.091945 -1.286843 -0.459692 8 1 0 -2.095728 -1.098050 -1.953864 9 6 0 -1.175130 0.619791 1.469134 10 1 0 -0.336322 1.019677 2.094250 11 1 0 -2.134359 0.902627 1.972954 12 6 0 -1.071208 -0.897612 1.349724 13 1 0 -0.178867 -1.270349 1.914807 14 1 0 -1.977049 -1.385019 1.792303 15 1 0 -0.868676 -2.411901 -0.207411 16 1 0 -1.200262 2.371070 0.167414 17 6 0 0.297093 -0.637452 -0.707686 18 1 0 0.327473 -1.046026 -1.709901 19 6 0 0.195804 0.883380 -0.589587 20 1 0 0.270153 1.281122 -1.593947 21 6 0 1.643406 -0.913287 0.000860 22 6 0 1.661024 1.030226 0.023110 23 8 0 1.782750 -2.225688 0.316003 24 8 0 1.568928 2.371748 0.269310 25 8 0 2.473645 -0.023794 -0.487164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2403892 0.8733812 0.6579844 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 495.4985115169 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = 0.262443459317E-01 A.U. after 17 cycles Convg = 0.7730D-08 -V/T = 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071325 0.001947877 0.004014749 2 6 0.017764551 -0.000765276 -0.000762182 3 6 0.006715890 0.003129447 -0.011515168 4 6 0.000696534 -0.001626829 0.001798079 5 1 0.001060014 -0.000210209 -0.000082283 6 1 -0.000383419 -0.000258994 -0.000013972 7 1 0.000379940 0.000336411 -0.000043185 8 1 -0.000455733 -0.000037343 -0.000054108 9 6 -0.001133932 0.001558477 -0.000583361 10 1 0.000147365 -0.000238716 0.000155145 11 1 -0.000011123 -0.000245408 0.000343867 12 6 -0.000896128 -0.002236180 -0.001737204 13 1 -0.000145502 0.000742495 0.000359598 14 1 0.000094149 -0.000061501 0.000095928 15 1 0.001275924 0.000880062 0.000211989 16 1 0.001173723 -0.000029051 0.000490888 17 6 -0.018884406 -0.000504565 -0.057216179 18 1 -0.006598871 0.005076309 0.030150341 19 6 -0.020687317 0.064830873 -0.011770990 20 1 -0.003396652 -0.022073073 0.019973607 21 6 -0.179211270 0.271448094 -0.076574956 22 6 0.010828744 -0.289432065 0.001951116 23 8 0.066171910 -0.174015925 0.050686397 24 8 0.004633439 0.197139655 0.037659716 25 8 0.120790843 -0.055354564 0.012462167 ------------------------------------------------------------------- Cartesian Forces: Max 0.289432065 RMS 0.063427227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.188293649 RMS 0.025340331 Search for a local minimum. Step number 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.23D-01 DEPred=-1.24D-01 R= 9.86D-01 SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.7005D-01 Trust test= 9.86D-01 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05044889 RMS(Int)= 0.01217689 Iteration 2 RMS(Cart)= 0.00987446 RMS(Int)= 0.00643362 Iteration 3 RMS(Cart)= 0.00005106 RMS(Int)= 0.00643348 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00643348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88603 0.00173 0.00373 0.00000 0.00425 2.89028 R2 2.87927 0.00020 0.00262 0.00000 0.00371 2.88297 R3 2.11597 -0.00018 -0.00037 0.00000 -0.00037 2.11561 R4 2.11638 0.00025 0.00046 0.00000 0.00046 2.11683 R5 2.88628 0.00179 0.00423 0.00000 0.00433 2.89061 R6 2.11883 0.00043 0.00086 0.00000 0.00086 2.11970 R7 2.88047 -0.00433 -0.00735 0.00000 -0.00783 2.87264 R8 2.88283 -0.00199 -0.00266 0.00000 -0.00244 2.88039 R9 2.88646 0.00213 0.00460 0.00000 0.00492 2.89138 R10 2.11900 0.00039 0.00117 0.00000 0.00117 2.12017 R11 2.88360 -0.00363 -0.00111 0.00000 -0.00179 2.88181 R12 2.11603 -0.00012 -0.00024 0.00000 -0.00024 2.11580 R13 2.11637 0.00021 0.00043 0.00000 0.00043 2.11679 R14 2.11639 0.00015 0.00047 0.00000 0.00047 2.11686 R15 2.11612 -0.00016 -0.00006 0.00000 -0.00006 2.11605 R16 2.88304 0.00428 0.01018 0.00000 0.01080 2.89384 R17 2.11660 0.00037 0.00091 0.00000 0.00091 2.11751 R18 2.11615 -0.00014 -0.00001 0.00000 -0.00001 2.11614 R19 2.04605 0.02768 0.04809 0.00000 0.04809 2.09414 R20 2.88896 0.00729 0.02200 0.00000 0.02316 2.91211 R21 2.92186 -0.00488 0.02337 0.00000 0.02153 2.94339 R22 2.04620 0.02732 0.04839 0.00000 0.04839 2.09460 R23 3.01400 0.01684 0.06098 0.00000 0.06372 3.07772 R24 3.67310 0.05707 0.12620 0.00000 0.11978 3.79288 R25 2.56413 -0.18829 -0.27635 0.00000 -0.27635 2.28779 R26 2.47739 0.08398 0.12285 0.00000 0.12266 2.60005 R27 2.58332 -0.18177 -0.23798 0.00000 -0.23798 2.34533 R28 2.69357 -0.01483 -0.01749 0.00000 -0.01247 2.68109 A1 1.92190 0.00401 0.00847 0.00000 0.00875 1.93065 A2 1.90894 -0.00139 -0.00342 0.00000 -0.00353 1.90540 A3 1.90935 -0.00152 -0.00267 0.00000 -0.00273 1.90661 A4 1.92305 -0.00120 -0.00255 0.00000 -0.00263 1.92042 A5 1.92379 -0.00067 -0.00107 0.00000 -0.00114 1.92265 A6 1.87619 0.00064 0.00099 0.00000 0.00102 1.87721 A7 1.90097 -0.00235 -0.00509 0.00000 -0.00529 1.89568 A8 1.91818 0.00036 0.00106 0.00000 0.00134 1.91952 A9 1.90318 -0.00015 -0.00085 0.00000 -0.00121 1.90197 A10 1.92007 0.00184 0.00479 0.00000 0.00490 1.92497 A11 1.90585 0.00254 0.00465 0.00000 0.00465 1.91049 A12 1.91538 -0.00224 -0.00458 0.00000 -0.00441 1.91097 A13 1.90417 0.00134 0.00127 0.00000 0.00110 1.90526 A14 1.91892 0.00070 0.00250 0.00000 0.00287 1.92178 A15 1.90030 -0.00298 -0.00649 0.00000 -0.00693 1.89337 A16 1.91883 0.00068 0.00229 0.00000 0.00230 1.92113 A17 1.90096 -0.00271 -0.00524 0.00000 -0.00534 1.89563 A18 1.92038 0.00290 0.00549 0.00000 0.00577 1.92615 A19 1.91697 -0.00137 -0.00137 0.00000 -0.00139 1.91558 A20 1.92534 0.00138 0.00203 0.00000 0.00195 1.92730 A21 1.92398 -0.00041 -0.00069 0.00000 -0.00061 1.92337 A22 1.90968 -0.00083 -0.00203 0.00000 -0.00199 1.90769 A23 1.91185 0.00152 0.00239 0.00000 0.00236 1.91421 A24 1.87553 -0.00025 -0.00029 0.00000 -0.00030 1.87524 A25 1.90904 -0.00157 -0.00319 0.00000 -0.00327 1.90577 A26 1.91119 0.00094 0.00096 0.00000 0.00096 1.91215 A27 1.91849 0.00038 0.00167 0.00000 0.00178 1.92028 A28 1.87576 0.00008 0.00016 0.00000 0.00018 1.87594 A29 1.92602 0.00172 0.00344 0.00000 0.00339 1.92941 A30 1.92280 -0.00156 -0.00309 0.00000 -0.00310 1.91969 A31 1.91850 0.00023 0.00167 0.00000 0.00202 1.92052 A32 1.91079 0.00067 0.00015 0.00000 0.00009 1.91088 A33 1.90942 -0.00122 -0.00243 0.00000 -0.00258 1.90683 A34 1.92385 -0.00079 -0.00101 0.00000 -0.00124 1.92262 A35 1.92503 0.00107 0.00143 0.00000 0.00146 1.92649 A36 1.87572 0.00003 0.00012 0.00000 0.00018 1.87590 A37 1.78921 0.00973 0.02344 0.00000 0.02334 1.81256 A38 1.92414 0.00773 0.01296 0.00000 0.01331 1.93745 A39 2.04445 -0.00728 -0.00771 0.00000 -0.00345 2.04100 A40 2.03618 -0.01000 -0.02161 0.00000 -0.02157 2.01461 A41 1.90967 0.00156 -0.00192 0.00000 -0.00309 1.90658 A42 1.77191 -0.00308 -0.00765 0.00000 -0.01120 1.76071 A43 1.91176 -0.00672 -0.01181 0.00000 -0.01165 1.90011 A44 1.95841 0.00640 0.01046 0.00000 0.01006 1.96847 A45 2.21680 -0.01078 -0.02279 0.00000 -0.02351 2.19329 A46 1.86420 -0.00063 -0.00190 0.00000 -0.00222 1.86199 A47 1.63123 0.01919 0.03950 0.00000 0.03969 1.67093 A48 1.83322 -0.00478 -0.00746 0.00000 -0.00647 1.82675 A49 1.40479 0.00681 0.01417 0.00000 0.01744 1.42224 A50 1.94808 0.03803 0.07490 0.00000 0.06624 2.01433 A51 1.83361 0.05028 0.16352 0.00000 0.12565 1.95926 A52 2.31540 -0.03361 -0.07143 0.00000 -0.08710 2.22829 A53 1.46582 -0.02299 -0.04518 0.00000 -0.04456 1.42126 A54 1.66860 0.09530 0.23412 0.00000 0.20900 1.87760 A55 1.89456 0.04002 0.12065 0.00000 0.08676 1.98132 A56 2.54731 -0.07294 -0.12848 0.00000 -0.18245 2.36486 A57 3.35288 0.04484 0.08907 0.00000 0.08369 3.43656 A58 3.13442 0.07231 0.18894 0.00000 0.16444 3.29886 A59 3.31804 0.00223 0.01559 0.00000 0.01885 3.33689 A60 2.95441 -0.00993 -0.02224 0.00000 -0.02554 2.92887 D1 -1.03797 0.00045 0.00247 0.00000 0.00265 -1.03532 D2 3.14060 -0.00057 -0.00089 0.00000 -0.00087 3.13973 D3 1.04036 0.00205 0.00460 0.00000 0.00447 1.04483 D4 1.07767 0.00062 0.00248 0.00000 0.00265 1.08033 D5 -1.02694 -0.00040 -0.00088 0.00000 -0.00087 -1.02781 D6 -3.12718 0.00221 0.00462 0.00000 0.00447 -3.12271 D7 3.12840 -0.00029 0.00013 0.00000 0.00027 3.12867 D8 1.02378 -0.00131 -0.00323 0.00000 -0.00325 1.02053 D9 -1.07646 0.00131 0.00227 0.00000 0.00209 -1.07437 D10 0.00179 0.00111 0.00175 0.00000 0.00170 0.00349 D11 2.10819 0.00007 -0.00036 0.00000 -0.00042 2.10777 D12 -2.10644 0.00036 0.00010 0.00000 0.00005 -2.10639 D13 -2.10540 0.00102 0.00219 0.00000 0.00216 -2.10324 D14 0.00100 -0.00001 0.00008 0.00000 0.00004 0.00104 D15 2.06956 0.00028 0.00054 0.00000 0.00051 2.07007 D16 2.10996 0.00138 0.00321 0.00000 0.00323 2.11319 D17 -2.06682 0.00035 0.00110 0.00000 0.00111 -2.06571 D18 0.00174 0.00064 0.00157 0.00000 0.00158 0.00332 D19 -3.13062 -0.00079 -0.00230 0.00000 -0.00257 -3.13319 D20 -1.07928 -0.00106 -0.00341 0.00000 -0.00369 -1.08298 D21 1.03533 -0.00215 -0.00557 0.00000 -0.00579 1.02954 D22 -1.02717 -0.00069 -0.00123 0.00000 -0.00124 -1.02841 D23 1.02417 -0.00096 -0.00234 0.00000 -0.00237 1.02180 D24 3.13879 -0.00205 -0.00450 0.00000 -0.00447 3.13432 D25 1.07590 -0.00070 -0.00100 0.00000 -0.00069 1.07521 D26 3.12724 -0.00098 -0.00211 0.00000 -0.00182 3.12542 D27 -1.04133 -0.00207 -0.00427 0.00000 -0.00392 -1.04525 D28 -1.03688 0.00209 0.00438 0.00000 0.00475 -1.03213 D29 1.03040 0.00089 0.00083 0.00000 0.00054 1.03094 D30 -2.96287 -0.01167 -0.02558 0.00000 -0.02478 -2.98765 D31 1.03842 0.00065 0.00044 0.00000 0.00035 1.03877 D32 3.10569 -0.00055 -0.00311 0.00000 -0.00386 3.10183 D33 -0.88757 -0.01312 -0.02951 0.00000 -0.02918 -0.91675 D34 -3.13884 0.00311 0.00641 0.00000 0.00654 -3.13230 D35 -1.07156 0.00191 0.00286 0.00000 0.00233 -1.06923 D36 1.21836 -0.01065 -0.02355 0.00000 -0.02299 1.19537 D37 1.03632 -0.00128 -0.00359 0.00000 -0.00388 1.03244 D38 -1.07952 -0.00159 -0.00394 0.00000 -0.00416 -1.08368 D39 -3.13134 -0.00168 -0.00379 0.00000 -0.00401 -3.13535 D40 -3.14132 0.00083 0.00157 0.00000 0.00143 -3.13990 D41 1.02602 0.00051 0.00122 0.00000 0.00115 1.02717 D42 -1.02579 0.00042 0.00136 0.00000 0.00129 -1.02450 D43 -1.03630 0.00295 0.00579 0.00000 0.00592 -1.03037 D44 3.13105 0.00264 0.00545 0.00000 0.00564 3.13669 D45 1.07924 0.00255 0.00559 0.00000 0.00579 1.08502 D46 -1.03780 0.00084 0.00281 0.00000 0.00296 -1.03484 D47 3.12972 0.00124 0.00290 0.00000 0.00316 3.13288 D48 1.07845 0.00152 0.00408 0.00000 0.00439 1.08284 D49 3.13979 -0.00129 -0.00248 0.00000 -0.00269 3.13710 D50 1.02412 -0.00088 -0.00238 0.00000 -0.00249 1.02163 D51 -1.02714 -0.00060 -0.00120 0.00000 -0.00126 -1.02841 D52 1.03440 -0.00356 -0.00736 0.00000 -0.00784 1.02656 D53 -1.08127 -0.00316 -0.00726 0.00000 -0.00765 -1.08891 D54 -3.13253 -0.00288 -0.00608 0.00000 -0.00641 -3.13895 D55 -1.14156 0.00214 0.00444 0.00000 0.00397 -1.13759 D56 1.03796 0.00020 -0.00045 0.00000 -0.00015 1.03781 D57 3.05137 -0.00280 -0.00575 0.00000 -0.00712 3.04425 D58 3.06701 0.00382 0.00974 0.00000 0.00967 3.07668 D59 -1.03666 0.00189 0.00485 0.00000 0.00555 -1.03111 D60 0.97675 -0.00112 -0.00045 0.00000 -0.00142 0.97533 D61 0.96257 0.00291 0.00683 0.00000 0.00666 0.96924 D62 -3.14110 0.00098 0.00194 0.00000 0.00254 -3.13856 D63 -1.12769 -0.00203 -0.00336 0.00000 -0.00443 -1.13211 D64 -0.00052 -0.00171 -0.00284 0.00000 -0.00290 -0.00342 D65 2.10730 -0.00123 -0.00223 0.00000 -0.00228 2.10502 D66 -2.10738 -0.00102 -0.00181 0.00000 -0.00192 -2.10930 D67 -2.10755 -0.00110 -0.00215 0.00000 -0.00216 -2.10971 D68 0.00027 -0.00062 -0.00153 0.00000 -0.00154 -0.00127 D69 2.06878 -0.00041 -0.00112 0.00000 -0.00118 2.06759 D70 2.10711 -0.00130 -0.00256 0.00000 -0.00254 2.10457 D71 -2.06825 -0.00082 -0.00194 0.00000 -0.00192 -2.07018 D72 0.00025 -0.00061 -0.00153 0.00000 -0.00157 -0.00131 D73 0.00048 -0.00025 -0.00061 0.00000 -0.00089 -0.00041 D74 -2.12442 -0.00373 -0.00528 0.00000 -0.00501 -2.12943 D75 2.29397 -0.00499 -0.01023 0.00000 -0.01124 2.28273 D76 2.03094 0.01154 0.02534 0.00000 0.02484 2.05578 D77 -0.09396 0.00805 0.02067 0.00000 0.02071 -0.07324 D78 -1.95875 0.00679 0.01572 0.00000 0.01448 -1.94427 D79 -2.17849 0.00625 0.00643 0.00000 0.00317 -2.17532 D80 1.97980 0.00277 0.00175 0.00000 -0.00095 1.97885 D81 0.11500 0.00151 -0.00320 0.00000 -0.00718 0.10782 D82 -2.19139 -0.00362 -0.00209 0.00000 0.00070 -2.19069 D83 0.77376 -0.00585 -0.01767 0.00000 -0.01816 0.75560 D84 -2.90046 0.04783 0.12428 0.00000 0.12606 -2.77440 D85 2.06669 -0.01270 -0.02606 0.00000 -0.02503 2.04166 D86 -1.25135 -0.01493 -0.04164 0.00000 -0.04389 -1.29523 D87 1.35762 0.03875 0.10030 0.00000 0.10033 1.45795 D88 -0.09544 -0.00008 0.00448 0.00000 0.00747 -0.08797 D89 2.86970 -0.00231 -0.01111 0.00000 -0.01138 2.85832 D90 -0.80451 0.05138 0.13084 0.00000 0.13284 -0.67167 D91 1.96457 0.00306 0.01327 0.00000 0.01494 1.97951 D92 -0.98984 0.01300 0.03551 0.00000 0.04048 -0.94936 D93 2.57665 -0.01945 -0.06776 0.00000 -0.07938 2.49727 D94 -0.09006 0.00010 0.00442 0.00000 0.00703 -0.08303 D95 -3.04446 0.01003 0.02666 0.00000 0.03256 -3.01190 D96 0.52203 -0.02241 -0.07662 0.00000 -0.08730 0.43473 D97 -1.98265 -0.00433 -0.00446 0.00000 -0.00171 -1.98436 D98 1.34613 0.00560 0.01779 0.00000 0.02383 1.36996 D99 -1.37056 -0.02684 -0.08549 0.00000 -0.09604 -1.46660 D100 0.09012 0.00007 -0.00486 0.00000 -0.00747 0.08265 Item Value Threshold Converged? Maximum Force 0.188294 0.000450 NO RMS Force 0.025340 0.000300 NO Maximum Displacement 0.344947 0.001800 NO RMS Displacement 0.052675 0.001200 NO Predicted change in Energy=-1.591904D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782524 0.318566 -0.021698 2 6 0 0.746655 0.309252 0.006553 3 6 0 -0.143803 2.729934 -0.016753 4 6 0 -1.310930 1.749697 -0.032551 5 1 0 -1.136752 -0.227936 -0.932305 6 1 0 -1.171631 -0.229846 0.874206 7 1 0 -1.933026 1.929623 -0.945894 8 1 0 -1.964799 1.927378 0.859435 9 6 0 1.262362 1.044989 -1.231409 10 1 0 2.382503 1.036281 -1.224983 11 1 0 0.927038 0.506631 -2.154235 12 6 0 0.736120 2.483028 -1.243878 13 1 0 1.591239 3.207166 -1.242455 14 1 0 0.137528 2.671199 -2.171377 15 1 0 -0.525889 3.784798 -0.022855 16 1 0 1.123395 -0.747239 0.016283 17 6 0 0.686011 2.473435 1.236727 18 1 0 0.001797 2.739397 2.066885 19 6 0 1.222285 1.028892 1.258232 20 1 0 0.844998 0.563238 2.190648 21 6 0 2.009853 3.280754 1.384076 22 6 0 2.764081 1.432583 1.593543 23 8 0 1.937670 4.454190 1.095113 24 8 0 3.447878 0.399973 1.513171 25 8 0 2.891477 2.681717 2.254113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529469 0.000000 3 C 2.494531 2.579372 0.000000 4 C 1.525603 2.511984 1.524237 0.000000 5 H 1.119530 2.171923 3.251642 2.179662 0.000000 6 H 1.120180 2.173309 3.257381 2.181788 1.806849 7 H 2.184788 3.273140 2.169129 1.119631 2.299847 8 H 2.182303 3.270738 2.174357 1.120159 2.922563 9 C 2.484482 1.529644 2.508332 2.925014 2.732316 10 H 3.461272 2.172844 3.272691 3.946176 3.750875 11 H 2.739651 2.177269 3.264753 3.324945 2.508372 12 C 2.912886 2.507785 1.530054 2.489077 3.309691 13 H 3.933067 3.266688 2.177262 3.465642 4.397506 14 H 3.317002 3.270047 2.173707 2.742585 3.400599 15 H 3.475720 3.701304 1.121947 2.181289 4.159602 16 H 2.184013 1.121696 3.701029 3.487551 2.505546 17 C 2.895460 2.490119 1.524990 2.474396 3.914661 18 H 3.292076 3.271908 2.088740 2.666532 4.369954 19 C 2.482346 1.520133 2.526921 2.933063 3.455883 20 H 2.757384 2.201012 3.247294 3.316372 3.782344 21 C 4.306754 3.510422 2.627539 3.921551 5.251443 22 C 4.053202 2.801860 3.568188 4.398915 4.934950 23 O 5.074457 4.447920 2.922642 4.374850 5.956912 24 O 4.500973 3.094307 4.546379 5.182400 5.233876 25 O 4.925656 3.909012 3.791053 4.874189 5.903048 6 7 8 9 10 6 H 0.000000 7 H 2.925028 0.000000 8 H 2.298466 1.805610 0.000000 9 C 3.461668 3.327852 3.945226 0.000000 10 H 4.317585 4.415851 4.902845 1.120193 0.000000 11 H 3.757428 3.415401 4.411741 1.119768 1.806216 12 C 3.935159 2.742151 3.468089 1.531353 2.191805 13 H 4.891499 3.760387 4.324490 2.187074 2.310660 14 H 4.405172 2.517724 3.762828 2.189373 2.934030 15 H 4.164020 2.504738 2.509763 3.487835 4.178301 16 H 2.504172 4.175295 4.171502 2.188179 2.511381 17 C 3.299997 3.452379 2.732640 2.909353 3.317155 18 H 3.408199 3.670983 2.446388 3.916476 4.405083 19 C 2.731800 3.952907 3.335240 2.490015 2.740897 20 H 2.535507 4.407077 3.395286 3.480913 3.775478 21 C 4.765094 4.774998 4.231399 3.521101 3.461751 22 C 4.332545 5.362705 4.811033 3.222692 2.871716 23 O 5.626433 5.051874 4.655061 4.182272 4.154856 24 O 4.705828 6.110725 5.661927 3.567246 3.006227 25 O 5.185575 5.837938 5.108578 4.181119 3.882091 11 12 13 14 15 11 H 0.000000 12 C 2.184341 0.000000 13 H 2.926670 1.120538 0.000000 14 H 2.304122 1.119811 1.806497 0.000000 15 H 4.171349 2.185902 2.510640 2.509257 0.000000 16 H 2.514337 3.488927 4.176197 4.176543 4.822969 17 C 3.927472 2.481130 2.739370 3.457618 2.185159 18 H 4.864069 3.400898 3.700928 4.240983 2.395481 19 C 3.464802 2.934522 3.336831 3.954250 3.506039 20 H 4.346026 3.936168 4.396981 4.896048 4.142146 21 C 4.624705 3.027359 2.660699 4.064284 2.943382 22 C 4.275273 3.642392 3.545080 4.754743 4.355405 23 O 5.211800 3.286347 2.671948 4.133948 2.786944 24 O 4.451502 4.392501 4.349818 5.449109 5.441253 25 O 5.293728 4.113512 3.767321 5.212419 4.252030 16 17 18 19 20 16 H 0.000000 17 C 3.471819 0.000000 18 H 4.197568 1.108173 0.000000 19 C 2.169529 1.541024 2.251519 0.000000 20 H 2.553962 2.141050 2.337086 1.108414 0.000000 21 C 4.345273 1.557573 2.188968 2.388929 3.064693 22 C 3.151384 2.351396 3.092252 1.628660 2.189789 23 O 5.374177 2.347359 2.762690 3.503006 4.187319 24 O 2.993324 3.464618 4.201783 2.326757 2.694554 25 O 4.460015 2.437731 2.896313 2.551433 2.946194 21 22 23 24 25 21 C 0.000000 22 C 2.007106 0.000000 23 O 1.210645 3.171986 0.000000 24 O 3.222342 1.241098 4.346514 0.000000 25 O 1.375889 1.418774 2.322647 2.462709 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282731 0.830119 -0.720209 2 6 0 -1.065170 1.314745 0.068433 3 6 0 -1.071549 -1.259377 -0.095928 4 6 0 -2.286460 -0.692155 -0.820875 5 1 0 -3.215048 1.183042 -0.210722 6 1 0 -2.264326 1.284665 -1.743856 7 1 0 -3.218895 -1.111647 -0.364624 8 1 0 -2.266463 -1.008816 -1.895157 9 6 0 -1.114360 0.700774 1.468587 10 1 0 -0.230765 1.056684 2.058011 11 1 0 -2.036019 1.051083 1.999348 12 6 0 -1.115239 -0.827482 1.371255 13 1 0 -0.228871 -1.249334 1.911624 14 1 0 -2.034412 -1.248377 1.852861 15 1 0 -1.067442 -2.379012 -0.167783 16 1 0 -1.071998 2.434490 0.134210 17 6 0 0.186459 -0.682013 -0.735978 18 1 0 0.174863 -1.095624 -1.764004 19 6 0 0.198236 0.856078 -0.641661 20 1 0 0.269941 1.238006 -1.679722 21 6 0 1.545565 -1.028539 -0.058642 22 6 0 1.712886 0.971576 -0.054269 23 8 0 1.675293 -2.181919 0.285662 24 8 0 1.906183 2.158337 0.253236 25 8 0 2.536475 -0.133608 -0.390707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2960279 0.8406643 0.6512366 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 495.3289941729 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.113661354040 A.U. after 16 cycles Convg = 0.5468D-08 -V/T = 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181316 0.001738279 0.003813069 2 6 0.016230080 0.000399837 -0.000772833 3 6 0.011571548 0.001391788 -0.008945781 4 6 0.001523340 -0.003097105 0.001505477 5 1 0.000838172 -0.000306070 -0.000125237 6 1 -0.000399133 -0.000058568 -0.000168416 7 1 0.000259403 -0.000036572 -0.000127100 8 1 -0.000172871 -0.000047489 -0.000147561 9 6 -0.002498277 0.003858217 0.001049671 10 1 -0.000272680 0.000467509 -0.000063923 11 1 -0.000053190 -0.000154138 0.000592651 12 6 -0.000537318 -0.004909822 -0.000571974 13 1 -0.000468002 0.000120841 0.000265023 14 1 0.000403885 -0.000506006 0.000134453 15 1 0.001560102 -0.000014404 0.000374967 16 1 0.000475215 0.000164945 -0.000636709 17 6 0.005169790 -0.013534656 -0.018204391 18 1 0.003559927 0.000160856 0.014215718 19 6 -0.001684247 0.060287248 0.012109876 20 1 0.002956999 -0.012954143 0.003418385 21 6 -0.102915389 0.045671834 0.017809659 22 6 -0.027088548 -0.133080750 0.013679566 23 8 0.039682275 0.034940290 -0.003940421 24 8 0.026082610 0.062389728 0.015518022 25 8 0.025594991 -0.042891646 -0.050782189 ------------------------------------------------------------------- Cartesian Forces: Max 0.133080750 RMS 0.025720877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056198652 RMS 0.010930161 Search for a local minimum. Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00615 0.00712 0.00945 0.01015 Eigenvalues --- 0.02015 0.02144 0.02377 0.02744 0.03062 Eigenvalues --- 0.03394 0.03684 0.03967 0.04360 0.04378 Eigenvalues --- 0.04522 0.04580 0.04651 0.04959 0.05136 Eigenvalues --- 0.05151 0.05460 0.05611 0.05912 0.06606 Eigenvalues --- 0.07446 0.07773 0.07883 0.07923 0.07926 Eigenvalues --- 0.08014 0.08038 0.08656 0.09045 0.09446 Eigenvalues --- 0.11367 0.12717 0.14169 0.15421 0.16765 Eigenvalues --- 0.18747 0.19337 0.22307 0.25024 0.25527 Eigenvalues --- 0.25739 0.27267 0.27551 0.27752 0.29221 Eigenvalues --- 0.29773 0.29836 0.29925 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.35406 0.37019 Eigenvalues --- 0.37230 0.40239 0.57918 0.67695 RFO step: Lambda=-8.62469254D-02 EMin= 4.18041345D-03 Quartic linear search produced a step of 0.28199. Iteration 1 RMS(Cart)= 0.04571556 RMS(Int)= 0.00879965 Iteration 2 RMS(Cart)= 0.00673279 RMS(Int)= 0.00372684 Iteration 3 RMS(Cart)= 0.00006322 RMS(Int)= 0.00372604 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00372604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89028 -0.00098 0.00120 -0.00512 -0.00374 2.88654 R2 2.88297 -0.00262 0.00105 -0.00605 -0.00377 2.87920 R3 2.11561 -0.00001 -0.00010 0.00007 -0.00004 2.11557 R4 2.11683 0.00003 0.00013 -0.00005 0.00008 2.11692 R5 2.89061 -0.00050 0.00122 -0.00389 -0.00251 2.88810 R6 2.11970 0.00000 0.00024 -0.00026 -0.00001 2.11968 R7 2.87264 -0.00619 -0.00221 -0.01997 -0.02386 2.84878 R8 2.88039 -0.00070 -0.00069 0.00154 0.00153 2.88192 R9 2.89138 0.00005 0.00139 -0.00218 -0.00035 2.89103 R10 2.12017 -0.00055 0.00033 -0.00187 -0.00154 2.11863 R11 2.88181 -0.00430 -0.00050 -0.00727 -0.00752 2.87429 R12 2.11580 -0.00005 -0.00007 -0.00006 -0.00013 2.11567 R13 2.11679 -0.00002 0.00012 -0.00020 -0.00008 2.11672 R14 2.11686 -0.00028 0.00013 -0.00091 -0.00078 2.11608 R15 2.11605 -0.00040 -0.00002 -0.00109 -0.00111 2.11495 R16 2.89384 -0.00129 0.00305 -0.00981 -0.00591 2.88793 R17 2.11751 -0.00028 0.00026 -0.00105 -0.00079 2.11672 R18 2.11614 -0.00041 0.00000 -0.00114 -0.00115 2.11499 R19 2.09414 0.00849 0.01356 0.00800 0.02156 2.11570 R20 2.91211 0.00173 0.00653 0.01520 0.02301 2.93513 R21 2.94339 -0.01600 0.00607 -0.04107 -0.03419 2.90919 R22 2.09460 0.00731 0.01365 0.00509 0.01873 2.11333 R23 3.07772 -0.02278 0.01797 -0.09994 -0.08178 2.99595 R24 3.79288 0.04728 0.03378 0.25931 0.28282 4.07570 R25 2.28779 0.03244 -0.07793 0.16014 0.08222 2.37000 R26 2.60005 0.00657 0.03459 -0.02085 0.02141 2.62147 R27 2.34533 -0.03854 -0.06711 -0.01285 -0.07995 2.26538 R28 2.68109 -0.03225 -0.00352 -0.09649 -0.09657 2.58452 A1 1.93065 0.00140 0.00247 0.00048 0.00284 1.93349 A2 1.90540 -0.00088 -0.00100 -0.00414 -0.00527 1.90013 A3 1.90661 -0.00029 -0.00077 0.00229 0.00171 1.90832 A4 1.92042 -0.00023 -0.00074 0.00026 -0.00034 1.92008 A5 1.92265 -0.00025 -0.00032 0.00111 0.00070 1.92335 A6 1.87721 0.00020 0.00029 -0.00004 0.00023 1.87744 A7 1.89568 -0.00057 -0.00149 0.00106 -0.00031 1.89537 A8 1.91952 -0.00044 0.00038 -0.00177 -0.00110 1.91842 A9 1.90197 -0.00057 -0.00034 -0.00786 -0.00885 1.89312 A10 1.92497 0.00107 0.00138 0.00232 0.00378 1.92875 A11 1.91049 0.00103 0.00131 0.00481 0.00557 1.91606 A12 1.91097 -0.00052 -0.00124 0.00134 0.00073 1.91170 A13 1.90526 0.00009 0.00031 -0.00342 -0.00365 1.90162 A14 1.92178 0.00055 0.00081 0.00434 0.00552 1.92731 A15 1.89337 -0.00165 -0.00195 -0.00674 -0.00887 1.88450 A16 1.92113 0.00075 0.00065 0.00272 0.00352 1.92465 A17 1.89563 -0.00095 -0.00151 0.00343 0.00216 1.89778 A18 1.92615 0.00115 0.00163 -0.00051 0.00101 1.92716 A19 1.91558 -0.00016 -0.00039 0.00346 0.00350 1.91908 A20 1.92730 0.00037 0.00055 -0.00219 -0.00194 1.92536 A21 1.92337 -0.00033 -0.00017 -0.00024 -0.00038 1.92299 A22 1.90769 -0.00048 -0.00056 -0.00200 -0.00252 1.90517 A23 1.91421 0.00060 0.00067 0.00055 0.00091 1.91513 A24 1.87524 0.00000 -0.00008 0.00033 0.00032 1.87556 A25 1.90577 -0.00024 -0.00092 0.00189 0.00111 1.90688 A26 1.91215 -0.00010 0.00027 -0.00340 -0.00332 1.90883 A27 1.92028 0.00048 0.00050 0.00332 0.00392 1.92420 A28 1.87594 0.00018 0.00005 0.00093 0.00100 1.87694 A29 1.92941 0.00024 0.00096 -0.00208 -0.00140 1.92801 A30 1.91969 -0.00057 -0.00088 -0.00075 -0.00141 1.91829 A31 1.92052 0.00011 0.00057 0.00230 0.00326 1.92378 A32 1.91088 0.00000 0.00003 -0.00262 -0.00288 1.90801 A33 1.90683 -0.00008 -0.00073 0.00196 0.00128 1.90811 A34 1.92262 -0.00023 -0.00035 -0.00021 -0.00058 1.92204 A35 1.92649 0.00013 0.00041 -0.00201 -0.00182 1.92467 A36 1.87590 0.00007 0.00005 0.00053 0.00065 1.87654 A37 1.81256 0.01030 0.00658 0.05349 0.06029 1.87285 A38 1.93745 0.00238 0.00375 -0.00457 -0.00230 1.93515 A39 2.04100 -0.00832 -0.00097 -0.03059 -0.02702 2.01398 A40 2.01461 -0.00861 -0.00608 -0.03680 -0.04202 1.97259 A41 1.90658 -0.00106 -0.00087 -0.01806 -0.02053 1.88605 A42 1.76071 0.00376 -0.00316 0.02926 0.02425 1.78495 A43 1.90011 -0.00164 -0.00329 0.00353 0.00231 1.90242 A44 1.96847 0.00470 0.00284 0.00875 0.01010 1.97857 A45 2.19329 -0.01198 -0.00663 -0.06415 -0.07244 2.12085 A46 1.86199 -0.00029 -0.00063 0.01347 0.01177 1.87376 A47 1.67093 0.01334 0.01119 0.06044 0.07180 1.74273 A48 1.82675 -0.00179 -0.00182 -0.00456 -0.00681 1.81994 A49 1.42224 -0.00659 0.00492 -0.04723 -0.04129 1.38094 A50 2.01433 0.04427 0.01868 0.17722 0.18621 2.20053 A51 1.95926 -0.01244 0.03543 -0.03698 -0.02964 1.92962 A52 2.22829 -0.01466 -0.02456 -0.04040 -0.08355 2.14474 A53 1.42126 -0.01028 -0.01257 -0.03967 -0.05161 1.36965 A54 1.87760 0.05620 0.05894 0.18018 0.23182 2.10942 A55 1.98132 -0.00837 0.02447 -0.03057 -0.03012 1.95120 A56 2.36486 -0.03607 -0.05145 -0.08407 -0.14961 2.21525 A57 3.43656 0.03768 0.02360 0.12999 0.14491 3.58148 A58 3.29886 0.04592 0.04637 0.14051 0.18021 3.47907 A59 3.33689 0.00340 0.00532 0.04594 0.05284 3.38973 A60 2.92887 -0.00257 -0.00720 -0.01257 -0.01977 2.90910 D1 -1.03532 0.00044 0.00075 0.00448 0.00556 -1.02975 D2 3.13973 -0.00025 -0.00025 0.00205 0.00179 3.14152 D3 1.04483 0.00101 0.00126 0.00635 0.00699 1.05182 D4 1.08033 0.00047 0.00075 0.00240 0.00351 1.08384 D5 -1.02781 -0.00021 -0.00025 -0.00003 -0.00027 -1.02808 D6 -3.12271 0.00105 0.00126 0.00427 0.00493 -3.11778 D7 3.12867 0.00005 0.00008 0.00129 0.00174 3.13041 D8 1.02053 -0.00064 -0.00092 -0.00114 -0.00204 1.01849 D9 -1.07437 0.00062 0.00059 0.00316 0.00316 -1.07121 D10 0.00349 0.00033 0.00048 -0.00086 -0.00066 0.00283 D11 2.10777 -0.00013 -0.00012 -0.00251 -0.00278 2.10500 D12 -2.10639 -0.00010 0.00001 -0.00361 -0.00382 -2.11021 D13 -2.10324 0.00067 0.00061 0.00384 0.00431 -2.09893 D14 0.00104 0.00021 0.00001 0.00219 0.00220 0.00324 D15 2.07007 0.00024 0.00014 0.00109 0.00115 2.07122 D16 2.11319 0.00071 0.00091 0.00305 0.00381 2.11700 D17 -2.06571 0.00026 0.00031 0.00140 0.00169 -2.06402 D18 0.00332 0.00028 0.00045 0.00030 0.00065 0.00397 D19 -3.13319 -0.00053 -0.00072 -0.00365 -0.00475 -3.13794 D20 -1.08298 -0.00051 -0.00104 -0.00338 -0.00482 -1.08780 D21 1.02954 -0.00098 -0.00163 -0.00438 -0.00621 1.02333 D22 -1.02841 -0.00078 -0.00035 -0.00374 -0.00398 -1.03239 D23 1.02180 -0.00076 -0.00067 -0.00348 -0.00406 1.01774 D24 3.13432 -0.00123 -0.00126 -0.00448 -0.00545 3.12887 D25 1.07521 -0.00009 -0.00020 0.00244 0.00291 1.07812 D26 3.12542 -0.00007 -0.00051 0.00271 0.00284 3.12826 D27 -1.04525 -0.00054 -0.00111 0.00171 0.00145 -1.04380 D28 -1.03213 -0.00017 0.00134 -0.00906 -0.00737 -1.03949 D29 1.03094 0.00127 0.00015 0.01542 0.01529 1.04624 D30 -2.98765 -0.00941 -0.00699 -0.05437 -0.05983 -3.04748 D31 1.03877 -0.00060 0.00010 -0.00960 -0.00974 1.02903 D32 3.10183 0.00084 -0.00109 0.01487 0.01292 3.11475 D33 -0.91675 -0.00984 -0.00823 -0.05492 -0.06220 -0.97896 D34 -3.13230 0.00104 0.00184 -0.00290 -0.00109 -3.13339 D35 -1.06923 0.00248 0.00066 0.02158 0.02157 -1.04766 D36 1.19537 -0.00820 -0.00648 -0.04822 -0.05356 1.14181 D37 1.03244 -0.00074 -0.00109 -0.00339 -0.00472 1.02772 D38 -1.08368 -0.00080 -0.00117 -0.00159 -0.00293 -1.08661 D39 -3.13535 -0.00087 -0.00113 -0.00114 -0.00237 -3.13772 D40 -3.13990 0.00058 0.00040 0.00050 0.00075 -3.13915 D41 1.02717 0.00052 0.00032 0.00230 0.00254 1.02971 D42 -1.02450 0.00045 0.00036 0.00275 0.00310 -1.02140 D43 -1.03037 0.00129 0.00167 -0.00170 -0.00024 -1.03061 D44 3.13669 0.00123 0.00159 0.00010 0.00155 3.13825 D45 1.08502 0.00117 0.00163 0.00054 0.00211 1.08713 D46 -1.03484 0.00061 0.00083 0.00243 0.00354 -1.03130 D47 3.13288 0.00082 0.00089 0.00291 0.00403 3.13691 D48 1.08284 0.00078 0.00124 0.00264 0.00417 1.08701 D49 3.13710 -0.00059 -0.00076 -0.00246 -0.00316 3.13394 D50 1.02163 -0.00038 -0.00070 -0.00198 -0.00267 1.01896 D51 -1.02841 -0.00041 -0.00036 -0.00225 -0.00253 -1.03094 D52 1.02656 -0.00187 -0.00221 -0.00564 -0.00793 1.01863 D53 -1.08891 -0.00165 -0.00216 -0.00516 -0.00744 -1.09635 D54 -3.13895 -0.00169 -0.00181 -0.00543 -0.00730 3.13694 D55 -1.13759 0.00176 0.00112 0.00881 0.00933 -1.12826 D56 1.03781 -0.00076 -0.00004 -0.00425 -0.00423 1.03358 D57 3.04425 0.00041 -0.00201 0.01026 0.00774 3.05198 D58 3.07668 0.00312 0.00273 0.01478 0.01746 3.09414 D59 -1.03111 0.00060 0.00156 0.00172 0.00390 -1.02721 D60 0.97533 0.00177 -0.00040 0.01623 0.01586 0.99119 D61 0.96924 0.00210 0.00188 0.00959 0.01114 0.98037 D62 -3.13856 -0.00042 0.00072 -0.00348 -0.00242 -3.14098 D63 -1.13211 0.00074 -0.00125 0.01104 0.00954 -1.12257 D64 -0.00342 -0.00017 -0.00082 0.00383 0.00327 -0.00014 D65 2.10502 -0.00025 -0.00064 0.00192 0.00143 2.10645 D66 -2.10930 -0.00023 -0.00054 0.00119 0.00074 -2.10856 D67 -2.10971 -0.00035 -0.00061 0.00065 0.00024 -2.10947 D68 -0.00127 -0.00042 -0.00043 -0.00127 -0.00161 -0.00288 D69 2.06759 -0.00040 -0.00033 -0.00199 -0.00230 2.06529 D70 2.10457 -0.00036 -0.00072 0.00126 0.00075 2.10532 D71 -2.07018 -0.00043 -0.00054 -0.00066 -0.00110 -2.07127 D72 -0.00131 -0.00041 -0.00044 -0.00138 -0.00179 -0.00310 D73 -0.00041 0.00059 -0.00025 0.00621 0.00566 0.00525 D74 -2.12943 -0.00395 -0.00141 -0.01423 -0.01498 -2.14441 D75 2.28273 -0.00659 -0.00317 -0.03289 -0.03677 2.24596 D76 2.05578 0.00986 0.00700 0.04726 0.05312 2.10889 D77 -0.07324 0.00532 0.00584 0.02682 0.03248 -0.04077 D78 -1.94427 0.00268 0.00408 0.00817 0.01069 -1.93358 D79 -2.17532 0.00697 0.00089 0.02709 0.02427 -2.15105 D80 1.97885 0.00243 -0.00027 0.00665 0.00363 1.98248 D81 0.10782 -0.00020 -0.00202 -0.01200 -0.01816 0.08966 D82 -2.19069 0.00070 0.00020 0.01964 0.02221 -2.16848 D83 0.75560 -0.00270 -0.00512 -0.02629 -0.03063 0.72497 D84 -2.77440 0.03183 0.03555 0.18661 0.22226 -2.55214 D85 2.04166 -0.00641 -0.00706 -0.01616 -0.02270 2.01896 D86 -1.29523 -0.00981 -0.01238 -0.06210 -0.07554 -1.37077 D87 1.45795 0.02472 0.02829 0.15081 0.17735 1.63531 D88 -0.08797 0.00195 0.00211 0.01859 0.02188 -0.06609 D89 2.85832 -0.00145 -0.00321 -0.02735 -0.03096 2.82737 D90 -0.67167 0.03308 0.03746 0.18555 0.22194 -0.44974 D91 1.97951 0.00501 0.00421 0.04123 0.04431 2.02381 D92 -0.94936 0.00758 0.01141 0.05379 0.06407 -0.88529 D93 2.49727 -0.01370 -0.02239 -0.08965 -0.11994 2.37733 D94 -0.08303 0.00158 0.00198 0.01605 0.01925 -0.06378 D95 -3.01190 0.00414 0.00918 0.02862 0.03902 -2.97289 D96 0.43473 -0.01713 -0.02462 -0.11483 -0.14500 0.28973 D97 -1.98436 -0.00192 -0.00048 -0.01603 -0.01489 -1.99925 D98 1.36996 0.00065 0.00672 -0.00346 0.00488 1.37483 D99 -1.46660 -0.02063 -0.02708 -0.14691 -0.17914 -1.64574 D100 0.08265 -0.00110 -0.00211 -0.01431 -0.01808 0.06456 Item Value Threshold Converged? Maximum Force 0.056199 0.000450 NO RMS Force 0.010930 0.000300 NO Maximum Displacement 0.403565 0.001800 NO RMS Displacement 0.049337 0.001200 NO Predicted change in Energy=-7.720275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779044 0.319022 -0.020946 2 6 0 0.747723 0.317413 0.026075 3 6 0 -0.161348 2.738024 -0.016766 4 6 0 -1.317664 1.744063 -0.043885 5 1 0 -1.113671 -0.231816 -0.936317 6 1 0 -1.178190 -0.231069 0.869550 7 1 0 -1.927045 1.914449 -0.967489 8 1 0 -1.986894 1.918418 0.837250 9 6 0 1.273980 1.057389 -1.203249 10 1 0 2.393554 1.059477 -1.181829 11 1 0 0.955324 0.513879 -2.128248 12 6 0 0.737349 2.488061 -1.229347 13 1 0 1.586512 3.218450 -1.218129 14 1 0 0.152431 2.665848 -2.166832 15 1 0 -0.549119 3.789867 -0.030852 16 1 0 1.128407 -0.737571 0.042581 17 6 0 0.644303 2.486397 1.248571 18 1 0 -0.019083 2.724056 2.118570 19 6 0 1.187663 1.031647 1.278633 20 1 0 0.810891 0.554081 2.217051 21 6 0 1.931424 3.319348 1.388229 22 6 0 2.718379 1.319895 1.574046 23 8 0 2.059169 4.534493 1.105381 24 8 0 3.533444 0.443464 1.505988 25 8 0 2.915041 2.590413 2.040556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527492 0.000000 3 C 2.496625 2.586039 0.000000 4 C 1.523607 2.511184 1.525045 0.000000 5 H 1.119510 2.166250 3.251529 2.177647 0.000000 6 H 1.120223 2.172883 3.261140 2.180588 1.807020 7 H 2.181567 3.269873 2.167910 1.119562 2.295430 8 H 2.180245 3.270986 2.175709 1.120119 2.920884 9 C 2.481519 1.528315 2.508474 2.921004 2.726569 10 H 3.458512 2.172199 3.271455 3.941664 3.745443 11 H 2.736188 2.173201 3.263760 3.320301 2.501500 12 C 2.909366 2.507568 1.529866 2.486349 3.303010 13 H 3.928840 3.266133 2.174649 3.462211 4.390301 14 H 3.313618 3.267775 2.174040 2.741855 3.393175 15 H 3.478466 3.707151 1.121132 2.185440 4.160831 16 H 2.181466 1.121689 3.707661 3.485577 2.498188 17 C 2.887059 2.491924 1.521009 2.463904 3.905496 18 H 3.307455 3.280008 2.140115 2.706088 4.389492 19 C 2.462657 1.507508 2.531721 2.921173 3.434892 20 H 2.755318 2.204627 3.271818 3.325452 3.776944 21 C 4.281866 3.502603 2.586821 3.884463 5.223685 22 C 3.972117 2.699013 3.582541 4.368897 4.836769 23 O 5.205215 4.546268 3.068747 4.528831 6.078910 24 O 4.576523 3.156941 4.608174 5.256131 5.293065 25 O 4.801591 3.731210 3.703854 4.793433 5.749545 6 7 8 9 10 6 H 0.000000 7 H 2.922113 0.000000 8 H 2.296811 1.805735 0.000000 9 C 3.459733 3.322152 3.941865 0.000000 10 H 4.316366 4.409591 4.899263 1.119781 0.000000 11 H 3.754147 3.408373 4.407216 1.119181 1.806070 12 C 3.932979 2.737991 3.466527 1.528226 2.187721 13 H 4.888881 3.756104 4.322486 2.183594 2.305168 14 H 4.402533 2.515401 3.762959 2.184835 2.928019 15 H 4.168259 2.508617 2.514581 3.487784 4.176015 16 H 2.502161 4.170040 4.170237 2.189787 2.515782 17 C 3.293898 3.442365 2.723047 2.906885 3.317050 18 H 3.411209 3.717464 2.482562 3.935006 4.414099 19 C 2.712758 3.940280 3.325506 2.483516 2.740223 20 H 2.527580 4.414542 3.404830 3.488011 3.783204 21 C 4.748072 4.734018 4.197546 3.502064 3.453372 22 C 4.252652 5.328494 4.800072 3.141427 2.787144 23 O 5.765994 5.201088 4.825594 4.246945 4.173593 24 O 4.802034 6.172424 5.752984 3.580788 2.983819 25 O 5.107500 5.740301 5.092002 3.945315 3.605479 11 12 13 14 15 11 H 0.000000 12 C 2.180121 0.000000 13 H 2.922570 1.120121 0.000000 14 H 2.297193 1.119204 1.806099 0.000000 15 H 4.170672 2.187713 2.509395 2.513563 0.000000 16 H 2.511690 3.489331 4.177243 4.173404 4.828787 17 C 3.923068 2.479665 2.740122 3.455303 2.181791 18 H 4.885674 3.440411 3.735762 4.289227 2.457011 19 C 3.453824 2.934942 3.342904 3.951398 3.512682 20 H 4.347884 3.952637 4.415984 4.910352 4.168094 21 C 4.603155 2.994755 2.631016 4.028689 2.896251 22 C 4.179114 3.626031 3.561162 4.731791 4.399205 23 O 5.276377 3.374321 2.711839 4.223134 2.940860 24 O 4.456380 4.413680 4.348782 5.464416 5.497963 25 O 5.052861 3.930023 3.574695 5.033867 4.210680 16 17 18 19 20 16 H 0.000000 17 C 3.476024 0.000000 18 H 4.196347 1.119580 0.000000 19 C 2.159044 1.553203 2.241869 0.000000 20 H 2.549019 2.167845 2.325371 1.118327 0.000000 21 C 4.349046 1.539478 2.166159 2.408063 3.096651 22 C 3.017708 2.401760 3.124400 1.585386 2.153704 23 O 5.458069 2.493400 2.936555 3.613788 4.317139 24 O 3.052967 3.547812 4.265771 2.429061 2.816051 25 O 4.273107 2.407137 2.938202 2.448288 2.933470 21 22 23 24 25 21 C 0.000000 22 C 2.156767 0.000000 23 O 1.254152 3.314792 0.000000 24 O 3.294092 1.198788 4.366977 0.000000 25 O 1.387220 1.367671 2.320887 2.297297 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.295078 0.851475 -0.650160 2 6 0 -1.039040 1.314700 0.085382 3 6 0 -1.093622 -1.264673 -0.091986 4 6 0 -2.328813 -0.667916 -0.758278 5 1 0 -3.195604 1.216075 -0.093903 6 1 0 -2.318523 1.312507 -1.670846 7 1 0 -3.246414 -1.072721 -0.260723 8 1 0 -2.365212 -0.978027 -1.833998 9 6 0 -1.032285 0.689293 1.479860 10 1 0 -0.117007 1.025022 2.030733 11 1 0 -1.922749 1.051096 2.053217 12 6 0 -1.064408 -0.835064 1.376030 13 1 0 -0.161664 -1.274297 1.872819 14 1 0 -1.967262 -1.240459 1.898646 15 1 0 -1.109155 -2.383032 -0.169246 16 1 0 -1.028892 2.434076 0.156649 17 6 0 0.134652 -0.701544 -0.790341 18 1 0 0.115579 -1.070859 -1.847082 19 6 0 0.167270 0.848003 -0.688949 20 1 0 0.207544 1.249831 -1.731813 21 6 0 1.486670 -1.098522 -0.170303 22 6 0 1.638235 1.052608 -0.134108 23 8 0 1.796285 -2.234758 0.260980 24 8 0 2.007213 2.127104 0.248521 25 8 0 2.404987 -0.067267 -0.302918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2805580 0.8464427 0.6495385 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 495.3709644902 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.181095129305 A.U. after 15 cycles Convg = 0.3136D-08 -V/T = 0.9963 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002005254 -0.000669477 0.001321037 2 6 0.008052114 -0.002827519 -0.004002216 3 6 0.007105662 -0.001587769 -0.006123049 4 6 -0.000104905 -0.001409613 0.000590541 5 1 -0.000003644 -0.000474824 -0.000238434 6 1 -0.000361147 -0.000065969 -0.000148349 7 1 -0.000094896 0.000033819 -0.000217054 8 1 -0.000104335 0.000141629 -0.000095349 9 6 -0.001578488 0.002433209 0.000079309 10 1 0.000296042 0.000264849 -0.000128049 11 1 0.000025272 -0.000515500 -0.000011882 12 6 -0.000380852 -0.002826844 -0.000014019 13 1 0.000080172 0.000615522 -0.000045602 14 1 -0.000064143 -0.000134103 -0.000058329 15 1 0.001042945 0.000101889 0.000222814 16 1 0.000738673 -0.000244148 -0.001250759 17 6 0.012104781 0.002181097 -0.004287081 18 1 0.002993538 -0.000997550 0.004290853 19 6 0.011186889 0.041709719 0.020038411 20 1 -0.000052479 -0.008404138 -0.001813614 21 6 -0.047597056 0.087560839 -0.009504808 22 6 -0.073813995 -0.048334192 -0.010190572 23 8 0.009728669 -0.070098100 0.021382424 24 8 0.050570285 -0.015925890 0.005192189 25 8 0.022236156 0.019473063 -0.014988414 ------------------------------------------------------------------- Cartesian Forces: Max 0.087560839 RMS 0.020020198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.071749274 RMS 0.008039573 Search for a local minimum. Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.74D-02 DEPred=-7.72D-02 R= 8.73D-01 SS= 1.41D+00 RLast= 7.39D-01 DXNew= 8.4853D-01 2.2176D+00 Trust test= 8.73D-01 RLast= 7.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00540 0.00569 0.00672 0.00709 Eigenvalues --- 0.02006 0.02142 0.02357 0.02587 0.02770 Eigenvalues --- 0.03109 0.03721 0.04008 0.04337 0.04472 Eigenvalues --- 0.04506 0.04546 0.04636 0.04964 0.05130 Eigenvalues --- 0.05186 0.05453 0.05616 0.06080 0.06199 Eigenvalues --- 0.07466 0.07716 0.07913 0.07954 0.07956 Eigenvalues --- 0.08037 0.08069 0.08634 0.08857 0.09504 Eigenvalues --- 0.10356 0.11433 0.12709 0.15665 0.16883 Eigenvalues --- 0.18256 0.19193 0.22379 0.25055 0.25469 Eigenvalues --- 0.25708 0.27265 0.27419 0.27639 0.29210 Eigenvalues --- 0.29792 0.29838 0.29922 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31583 0.36947 0.37072 Eigenvalues --- 0.37230 0.55270 0.58962 0.77864 RFO step: Lambda=-4.96254299D-02 EMin= 4.02053897D-03 Quartic linear search produced a step of 0.43489. Iteration 1 RMS(Cart)= 0.04509516 RMS(Int)= 0.00648900 Iteration 2 RMS(Cart)= 0.00528519 RMS(Int)= 0.00348274 Iteration 3 RMS(Cart)= 0.00006153 RMS(Int)= 0.00348216 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00348216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88654 0.00142 -0.00162 0.00518 0.00373 2.89027 R2 2.87920 -0.00119 -0.00164 -0.00077 -0.00084 2.87836 R3 2.11557 0.00043 -0.00002 0.00154 0.00152 2.11709 R4 2.11692 0.00004 0.00004 0.00010 0.00013 2.11705 R5 2.88810 0.00012 -0.00109 0.00009 -0.00077 2.88732 R6 2.11968 0.00046 -0.00001 0.00153 0.00152 2.12121 R7 2.84878 0.00326 -0.01038 0.01246 -0.00025 2.84853 R8 2.88192 0.00112 0.00066 0.00683 0.00841 2.89033 R9 2.89103 0.00014 -0.00015 -0.00135 -0.00092 2.89011 R10 2.11863 -0.00027 -0.00067 -0.00106 -0.00173 2.11691 R11 2.87429 0.00131 -0.00327 0.00455 0.00173 2.87603 R12 2.11567 0.00024 -0.00006 0.00085 0.00079 2.11646 R13 2.11672 0.00001 -0.00003 -0.00002 -0.00005 2.11667 R14 2.11608 0.00029 -0.00034 0.00098 0.00064 2.11672 R15 2.11495 0.00025 -0.00048 0.00090 0.00042 2.11536 R16 2.88793 -0.00097 -0.00257 -0.00646 -0.00786 2.88007 R17 2.11672 0.00046 -0.00034 0.00152 0.00118 2.11790 R18 2.11499 0.00006 -0.00050 0.00022 -0.00028 2.11471 R19 2.11570 0.00135 0.00937 0.00008 0.00946 2.12516 R20 2.93513 -0.00404 0.01001 -0.01487 -0.00281 2.93232 R21 2.90919 -0.01826 -0.01487 -0.06569 -0.07926 2.82993 R22 2.11333 0.00208 0.00815 0.00234 0.01049 2.12382 R23 2.99595 -0.02379 -0.03556 -0.10666 -0.14143 2.85451 R24 4.07570 0.01984 0.12299 0.13316 0.23681 4.31251 R25 2.37000 -0.07175 0.03575 -0.16105 -0.12529 2.24471 R26 2.62147 0.00322 0.00931 -0.00028 0.02184 2.64331 R27 2.26538 0.04573 -0.03477 0.15949 0.12472 2.39010 R28 2.58452 0.01849 -0.04200 0.04752 0.01689 2.60141 A1 1.93349 -0.00071 0.00124 -0.00686 -0.00578 1.92771 A2 1.90013 -0.00005 -0.00229 0.00110 -0.00138 1.89875 A3 1.90832 0.00055 0.00074 0.00371 0.00474 1.91306 A4 1.92008 0.00059 -0.00015 0.00302 0.00307 1.92315 A5 1.92335 -0.00012 0.00031 0.00051 0.00070 1.92405 A6 1.87744 -0.00024 0.00010 -0.00128 -0.00120 1.87623 A7 1.89537 0.00036 -0.00014 0.00160 0.00165 1.89702 A8 1.91842 -0.00061 -0.00048 -0.00069 -0.00079 1.91763 A9 1.89312 -0.00026 -0.00385 -0.00469 -0.00931 1.88381 A10 1.92875 0.00017 0.00165 -0.00339 -0.00163 1.92712 A11 1.91606 -0.00030 0.00242 0.00031 0.00186 1.91792 A12 1.91170 0.00063 0.00032 0.00678 0.00799 1.91969 A13 1.90162 -0.00037 -0.00159 -0.00372 -0.00603 1.89558 A14 1.92731 -0.00003 0.00240 0.00096 0.00383 1.93114 A15 1.88450 0.00031 -0.00386 0.00197 -0.00209 1.88242 A16 1.92465 0.00034 0.00153 -0.00069 0.00107 1.92571 A17 1.89778 0.00002 0.00094 0.00680 0.00817 1.90595 A18 1.92716 -0.00027 0.00044 -0.00517 -0.00495 1.92220 A19 1.91908 0.00044 0.00152 0.00327 0.00543 1.92451 A20 1.92536 -0.00006 -0.00084 -0.00168 -0.00293 1.92243 A21 1.92299 -0.00011 -0.00016 0.00074 0.00061 1.92360 A22 1.90517 -0.00013 -0.00110 -0.00096 -0.00200 1.90317 A23 1.91513 -0.00019 0.00040 -0.00109 -0.00113 1.91400 A24 1.87556 0.00003 0.00014 -0.00039 -0.00016 1.87540 A25 1.90688 0.00047 0.00048 0.00274 0.00342 1.91029 A26 1.90883 -0.00038 -0.00145 -0.00304 -0.00476 1.90407 A27 1.92420 -0.00028 0.00171 -0.00010 0.00175 1.92595 A28 1.87694 -0.00007 0.00043 -0.00025 0.00021 1.87715 A29 1.92801 -0.00021 -0.00061 -0.00298 -0.00396 1.92404 A30 1.91829 0.00047 -0.00061 0.00360 0.00328 1.92157 A31 1.92378 0.00023 0.00142 0.00033 0.00226 1.92604 A32 1.90801 -0.00036 -0.00125 -0.00195 -0.00358 1.90443 A33 1.90811 0.00008 0.00056 0.00081 0.00144 1.90955 A34 1.92204 0.00012 -0.00025 0.00150 0.00128 1.92332 A35 1.92467 -0.00008 -0.00079 -0.00040 -0.00152 1.92315 A36 1.87654 0.00000 0.00028 -0.00033 0.00004 1.87658 A37 1.87285 0.00581 0.02622 0.03809 0.06434 1.93719 A38 1.93515 0.00006 -0.00100 -0.00845 -0.01167 1.92348 A39 2.01398 -0.00426 -0.01175 -0.01472 -0.02089 1.99308 A40 1.97259 -0.00463 -0.01827 -0.03004 -0.04644 1.92615 A41 1.88605 -0.00118 -0.00893 -0.01051 -0.02115 1.86489 A42 1.78495 0.00353 0.01054 0.02156 0.02970 1.81465 A43 1.90242 0.00049 0.00101 0.00951 0.01340 1.91582 A44 1.97857 0.00111 0.00439 -0.00892 -0.00649 1.97208 A45 2.12085 -0.00924 -0.03150 -0.05892 -0.09202 2.02883 A46 1.87376 -0.00003 0.00512 0.01381 0.01711 1.89086 A47 1.74273 0.00768 0.03122 0.04262 0.07381 1.81654 A48 1.81994 0.00141 -0.00296 0.01442 0.00897 1.82891 A49 1.38094 -0.00529 -0.01796 -0.03299 -0.04951 1.33143 A50 2.20053 0.01530 0.08098 0.06844 0.14525 2.34578 A51 1.92962 0.00341 -0.01289 0.01147 -0.02860 1.90102 A52 2.14474 -0.01711 -0.03633 -0.06709 -0.11036 2.03439 A53 1.36965 -0.00555 -0.02244 -0.02803 -0.05056 1.31909 A54 2.10942 0.02376 0.10082 0.09707 0.19734 2.30677 A55 1.95120 -0.00216 -0.01310 -0.00955 -0.04550 1.90569 A56 2.21525 -0.02008 -0.06507 -0.07863 -0.14486 2.07039 A57 3.58148 0.01002 0.06302 0.03545 0.09573 3.67721 A58 3.47907 0.01821 0.07837 0.06904 0.14679 3.62586 A59 3.38973 0.00145 0.02298 -0.00685 0.01563 3.40536 A60 2.90910 0.00150 -0.00860 0.03983 0.02983 2.93893 D1 -1.02975 -0.00016 0.00242 -0.00163 0.00126 -1.02849 D2 3.14152 -0.00022 0.00078 0.00196 0.00271 -3.13896 D3 1.05182 -0.00046 0.00304 -0.00303 -0.00089 1.05092 D4 1.08384 0.00009 0.00152 -0.00148 0.00056 1.08439 D5 -1.02808 0.00003 -0.00012 0.00211 0.00200 -1.02608 D6 -3.11778 -0.00021 0.00214 -0.00288 -0.00160 -3.11938 D7 3.13041 0.00008 0.00076 -0.00029 0.00100 3.13140 D8 1.01849 0.00003 -0.00089 0.00329 0.00244 1.02093 D9 -1.07121 -0.00022 0.00138 -0.00169 -0.00116 -1.07237 D10 0.00283 -0.00015 -0.00029 -0.00029 -0.00099 0.00184 D11 2.10500 -0.00007 -0.00121 -0.00046 -0.00188 2.10312 D12 -2.11021 -0.00013 -0.00166 -0.00153 -0.00351 -2.11371 D13 -2.09893 -0.00002 0.00187 0.00079 0.00246 -2.09647 D14 0.00324 0.00007 0.00096 0.00062 0.00158 0.00482 D15 2.07122 0.00000 0.00050 -0.00045 -0.00005 2.07117 D16 2.11700 -0.00001 0.00166 0.00019 0.00162 2.11862 D17 -2.06402 0.00007 0.00074 0.00003 0.00073 -2.06328 D18 0.00397 0.00001 0.00028 -0.00105 -0.00090 0.00307 D19 -3.13794 0.00000 -0.00207 0.00070 -0.00185 -3.13979 D20 -1.08780 -0.00003 -0.00210 0.00023 -0.00238 -1.09017 D21 1.02333 0.00013 -0.00270 0.00268 -0.00026 1.02306 D22 -1.03239 -0.00042 -0.00173 -0.00122 -0.00278 -1.03517 D23 1.01774 -0.00045 -0.00176 -0.00169 -0.00330 1.01444 D24 3.12887 -0.00029 -0.00237 0.00077 -0.00119 3.12768 D25 1.07812 0.00027 0.00127 0.00525 0.00736 1.08548 D26 3.12826 0.00025 0.00124 0.00478 0.00684 3.13510 D27 -1.04380 0.00041 0.00063 0.00724 0.00895 -1.03485 D28 -1.03949 -0.00052 -0.00320 -0.00784 -0.01061 -1.05010 D29 1.04624 0.00049 0.00665 0.01047 0.01626 1.06250 D30 -3.04748 -0.00512 -0.02602 -0.03403 -0.05751 -3.10499 D31 1.02903 -0.00041 -0.00424 -0.00850 -0.01304 1.01598 D32 3.11475 0.00060 0.00562 0.00981 0.01383 3.12858 D33 -0.97896 -0.00501 -0.02705 -0.03469 -0.05994 -1.03890 D34 -3.13339 0.00001 -0.00048 -0.00817 -0.00871 3.14108 D35 -1.04766 0.00102 0.00938 0.01014 0.01816 -1.02951 D36 1.14181 -0.00459 -0.02329 -0.03437 -0.05562 1.08619 D37 1.02772 0.00007 -0.00205 0.00162 -0.00071 1.02700 D38 -1.08661 -0.00005 -0.00127 0.00226 0.00079 -1.08582 D39 -3.13772 0.00010 -0.00103 0.00393 0.00280 -3.13492 D40 -3.13915 0.00024 0.00033 -0.00103 -0.00089 -3.14003 D41 1.02971 0.00011 0.00111 -0.00038 0.00062 1.03033 D42 -1.02140 0.00026 0.00135 0.00128 0.00263 -1.01877 D43 -1.03061 0.00008 -0.00010 -0.00554 -0.00596 -1.03658 D44 3.13825 -0.00004 0.00068 -0.00490 -0.00446 3.13379 D45 1.08713 0.00010 0.00092 -0.00323 -0.00245 1.08469 D46 -1.03130 -0.00023 0.00154 -0.00293 -0.00099 -1.03229 D47 3.13691 -0.00029 0.00175 -0.00375 -0.00170 3.13520 D48 1.08701 -0.00014 0.00181 -0.00270 -0.00051 1.08650 D49 3.13394 -0.00017 -0.00138 -0.00130 -0.00253 3.13141 D50 1.01896 -0.00023 -0.00116 -0.00212 -0.00324 1.01572 D51 -1.03094 -0.00007 -0.00110 -0.00107 -0.00204 -1.03298 D52 1.01863 -0.00006 -0.00345 0.00117 -0.00231 1.01633 D53 -1.09635 -0.00012 -0.00323 0.00035 -0.00301 -1.09936 D54 3.13694 0.00004 -0.00317 0.00140 -0.00182 3.13512 D55 -1.12826 0.00127 0.00406 0.01465 0.01831 -1.10994 D56 1.03358 -0.00057 -0.00184 -0.00255 -0.00427 1.02931 D57 3.05198 0.00124 0.00336 0.00956 0.01202 3.06401 D58 3.09414 0.00153 0.00759 0.01424 0.02219 3.11633 D59 -1.02721 -0.00031 0.00170 -0.00295 -0.00039 -1.02760 D60 0.99119 0.00150 0.00690 0.00915 0.01590 1.00709 D61 0.98037 0.00126 0.00484 0.01396 0.01874 0.99911 D62 -3.14098 -0.00057 -0.00105 -0.00324 -0.00384 3.13837 D63 -1.12257 0.00124 0.00415 0.00887 0.01245 -1.11012 D64 -0.00014 0.00044 0.00142 0.00406 0.00582 0.00568 D65 2.10645 0.00022 0.00062 0.00282 0.00364 2.11009 D66 -2.10856 0.00024 0.00032 0.00310 0.00354 -2.10502 D67 -2.10947 0.00017 0.00010 0.00264 0.00299 -2.10648 D68 -0.00288 -0.00005 -0.00070 0.00140 0.00082 -0.00206 D69 2.06529 -0.00003 -0.00100 0.00168 0.00072 2.06601 D70 2.10532 0.00010 0.00033 0.00254 0.00314 2.10846 D71 -2.07127 -0.00013 -0.00048 0.00130 0.00096 -2.07031 D72 -0.00310 -0.00010 -0.00078 0.00158 0.00086 -0.00224 D73 0.00525 0.00055 0.00246 0.00562 0.00755 0.01281 D74 -2.14441 -0.00107 -0.00651 0.00226 -0.00363 -2.14804 D75 2.24596 -0.00557 -0.01599 -0.03388 -0.05028 2.19568 D76 2.10889 0.00487 0.02310 0.02782 0.04965 2.15854 D77 -0.04077 0.00325 0.01412 0.02447 0.03846 -0.00230 D78 -1.93358 -0.00125 0.00465 -0.01168 -0.00819 -1.94177 D79 -2.15105 0.00345 0.01055 0.01446 0.02069 -2.13035 D80 1.98248 0.00183 0.00158 0.01111 0.00951 1.99199 D81 0.08966 -0.00267 -0.00790 -0.02504 -0.03714 0.05252 D82 -2.16848 0.00262 0.00966 0.02660 0.03705 -2.13143 D83 0.72497 0.00118 -0.01332 0.03344 0.02142 0.74639 D84 -2.55214 0.01272 0.09666 0.13148 0.22954 -2.32259 D85 2.01896 -0.00119 -0.00987 -0.00500 -0.01614 2.00282 D86 -1.37077 -0.00264 -0.03285 0.00185 -0.03177 -1.40254 D87 1.63531 0.00891 0.07713 0.09989 0.17636 1.81166 D88 -0.06609 0.00283 0.00952 0.02302 0.03139 -0.03470 D89 2.82737 0.00139 -0.01346 0.02987 0.01576 2.84312 D90 -0.44974 0.01293 0.09652 0.12791 0.22388 -0.22586 D91 2.02381 0.00432 0.01927 0.03553 0.05046 2.07427 D92 -0.88529 0.00282 0.02786 -0.00430 0.02063 -0.86466 D93 2.37733 -0.00804 -0.05216 -0.07085 -0.12950 2.24782 D94 -0.06378 0.00258 0.00837 0.02125 0.02926 -0.03452 D95 -2.97289 0.00109 0.01697 -0.01858 -0.00057 -2.97346 D96 0.28973 -0.00978 -0.06306 -0.08513 -0.15070 0.13903 D97 -1.99925 -0.00038 -0.00648 -0.01204 -0.01945 -2.01870 D98 1.37483 -0.00188 0.00212 -0.05187 -0.04928 1.32555 D99 -1.64574 -0.01274 -0.07790 -0.11842 -0.19941 -1.84514 D100 0.06456 -0.00232 -0.00786 -0.02045 -0.02885 0.03572 Item Value Threshold Converged? Maximum Force 0.071749 0.000450 NO RMS Force 0.008040 0.000300 NO Maximum Displacement 0.474689 0.001800 NO RMS Displacement 0.048277 0.001200 NO Predicted change in Energy=-3.680636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772840 0.318863 -0.015084 2 6 0 0.755231 0.332499 0.048784 3 6 0 -0.166724 2.749067 -0.018061 4 6 0 -1.316612 1.741151 -0.052921 5 1 0 -1.090713 -0.241105 -0.931873 6 1 0 -1.181397 -0.228779 0.872738 7 1 0 -1.914398 1.900888 -0.986460 8 1 0 -1.999189 1.917811 0.817416 9 6 0 1.289981 1.070662 -1.177451 10 1 0 2.409503 1.086547 -1.144457 11 1 0 0.987301 0.514482 -2.100548 12 6 0 0.743530 2.492756 -1.220034 13 1 0 1.586116 3.231630 -1.206493 14 1 0 0.166819 2.656743 -2.164914 15 1 0 -0.559765 3.797750 -0.044006 16 1 0 1.145502 -0.719677 0.073490 17 6 0 0.619503 2.515846 1.264015 18 1 0 -0.015383 2.721882 2.169090 19 6 0 1.160848 1.062169 1.303871 20 1 0 0.781919 0.569273 2.240120 21 6 0 1.847761 3.362748 1.393430 22 6 0 2.645117 1.228832 1.529496 23 8 0 2.096887 4.504030 1.178020 24 8 0 3.607145 0.408644 1.491064 25 8 0 2.917391 2.552985 1.789361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529466 0.000000 3 C 2.504651 2.587328 0.000000 4 C 1.523162 2.507424 1.529494 0.000000 5 H 1.120317 2.167537 3.260359 2.180121 0.000000 6 H 1.120294 2.178178 3.269656 2.180768 1.806930 7 H 2.179342 3.264734 2.170615 1.119982 2.295555 8 H 2.180281 3.269684 2.178747 1.120092 2.923399 9 C 2.484257 1.527906 2.506635 2.916925 2.729239 10 H 3.462966 2.174634 3.266449 3.937498 3.749582 11 H 2.735969 2.169471 3.265256 3.317456 2.500971 12 C 2.911545 2.505344 1.529378 2.484200 3.304767 13 H 3.932982 3.266658 2.172023 3.460937 4.393259 14 H 3.312161 3.263250 2.174570 2.738502 3.391062 15 H 3.485526 3.707531 1.120219 2.191460 4.169240 16 H 2.183219 1.122496 3.709785 3.483340 2.498087 17 C 2.898525 2.502441 1.521927 2.466376 3.917594 18 H 3.334495 3.286136 2.192549 2.755423 4.421719 19 C 2.455870 1.507377 2.521027 2.905118 3.430248 20 H 2.750622 2.204251 3.278842 3.321922 3.771604 21 C 4.256372 3.490573 2.535165 3.838589 5.198983 22 C 3.859560 2.562731 3.551407 4.296720 4.709084 23 O 5.212912 4.525139 3.103939 4.560777 6.093336 24 O 4.632582 3.196777 4.690109 5.329432 5.325661 25 O 4.676016 3.554589 3.580081 4.688268 5.592580 6 7 8 9 10 6 H 0.000000 7 H 2.920512 0.000000 8 H 2.297758 1.805947 0.000000 9 C 3.464034 3.315689 3.939010 0.000000 10 H 4.323624 4.402753 4.896582 1.120121 0.000000 11 H 3.754480 3.403406 4.404881 1.119401 1.806661 12 C 3.935962 2.733029 3.464718 1.524065 2.181422 13 H 4.894565 3.751384 4.321660 2.181358 2.298521 14 H 4.401279 2.508293 3.759243 2.179961 2.921726 15 H 4.176096 2.514226 2.519556 3.484719 4.168713 16 H 2.508832 4.165794 4.171193 2.188845 2.518639 17 C 3.305950 3.444338 2.722984 2.915279 3.323813 18 H 3.427319 3.773298 2.531607 3.953459 4.419727 19 C 2.708973 3.925074 3.309773 2.484695 2.748463 20 H 2.522147 4.410685 3.402528 3.491319 3.791038 21 C 4.727154 4.685590 4.149537 3.489155 3.455071 22 C 4.147067 5.250797 4.748823 3.031332 2.688083 23 O 5.765399 5.248974 4.857613 4.241150 4.143769 24 O 4.870192 6.233165 5.844858 3.595621 2.973192 25 O 5.037705 5.610400 5.051819 3.694282 3.318988 11 12 13 14 15 11 H 0.000000 12 C 2.179059 0.000000 13 H 2.922466 1.120745 0.000000 14 H 2.294911 1.119056 1.806508 0.000000 15 H 4.171645 2.187379 2.505328 2.515566 0.000000 16 H 2.504919 3.486332 4.176760 4.167552 4.829998 17 C 3.932050 2.487251 2.747744 3.461551 2.178272 18 H 4.909969 3.480605 3.770836 4.338321 2.520245 19 C 3.452557 2.931012 3.345048 3.945027 3.501526 20 H 4.345870 3.959031 4.428772 4.913268 4.176172 21 C 4.589215 2.967559 2.616343 3.998228 2.837540 22 C 4.054118 3.573997 3.552228 4.672212 4.398467 23 O 5.281730 3.409906 2.750598 4.279351 3.008318 24 O 4.446849 4.460254 4.396661 5.500543 5.586199 25 O 4.797097 3.712917 3.347834 4.817957 4.123261 16 17 18 19 20 16 H 0.000000 17 C 3.487497 0.000000 18 H 4.193271 1.124585 0.000000 19 C 2.165421 1.551715 2.210604 0.000000 20 H 2.547129 2.183645 2.296620 1.123875 0.000000 21 C 4.347597 1.497534 2.117467 2.402610 3.107476 22 C 2.857532 2.414538 3.117136 1.510542 2.100360 23 O 5.423305 2.478494 2.935976 3.569091 4.282466 24 O 3.056520 3.663039 4.351264 2.538997 2.927250 25 O 4.098063 2.357468 2.962074 2.354501 2.949329 21 22 23 24 25 21 C 0.000000 22 C 2.282079 0.000000 23 O 1.187851 3.339313 0.000000 24 O 3.439723 1.264786 4.376192 0.000000 25 O 1.398779 1.376606 2.203075 2.272211 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279165 0.879008 -0.622261 2 6 0 -0.983837 1.319812 0.061174 3 6 0 -1.112337 -1.261953 -0.049482 4 6 0 -2.354998 -0.640789 -0.689250 5 1 0 -3.148555 1.284362 -0.043505 6 1 0 -2.327775 1.315295 -1.652965 7 1 0 -3.265497 -1.005795 -0.148767 8 1 0 -2.438956 -0.977537 -1.754219 9 6 0 -0.946067 0.725898 1.468418 10 1 0 -0.002262 1.042689 1.981784 11 1 0 -1.805006 1.131880 2.060416 12 6 0 -1.026509 -0.794689 1.404235 13 1 0 -0.121790 -1.250616 1.883488 14 1 0 -1.924069 -1.157963 1.965222 15 1 0 -1.160777 -2.380125 -0.096761 16 1 0 -0.939256 2.440453 0.107794 17 6 0 0.105639 -0.757718 -0.810102 18 1 0 0.086260 -1.107084 -1.878867 19 6 0 0.171835 0.791404 -0.749624 20 1 0 0.186656 1.186047 -1.801828 21 6 0 1.415375 -1.198388 -0.233029 22 6 0 1.553110 1.079418 -0.210306 23 8 0 1.828252 -2.222567 0.204668 24 8 0 2.101748 2.145057 0.193544 25 8 0 2.270346 -0.094193 -0.153265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2717568 0.8645230 0.6560900 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.8141438080 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.201907377445 A.U. after 15 cycles Convg = 0.7259D-08 -V/T = 0.9959 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704454 -0.000672021 -0.000605925 2 6 -0.002939490 -0.004559873 -0.006520138 3 6 -0.000173138 -0.004956913 -0.003275299 4 6 0.000093769 0.000826522 0.000198016 5 1 -0.000198883 0.000001527 0.000161365 6 1 0.000114763 0.000050346 -0.000235906 7 1 0.000000602 0.000215074 -0.000008771 8 1 0.000128574 0.000175208 -0.000094460 9 6 -0.000754030 0.000283088 -0.000052312 10 1 0.000512227 -0.000256408 0.000075504 11 1 0.000103678 -0.000329459 -0.000213116 12 6 -0.000184672 -0.000064412 0.000746818 13 1 0.000214378 0.000373389 -0.000445004 14 1 -0.000440346 0.000236719 -0.000009947 15 1 0.000176599 0.000184157 0.000032974 16 1 0.000846088 0.000501355 -0.000584670 17 6 -0.010153545 -0.003793789 0.003519444 18 1 -0.002645424 -0.000882093 -0.002040825 19 6 -0.000330059 0.003856071 0.015306852 20 1 -0.003800157 -0.005561111 -0.002794481 21 6 -0.016042949 -0.058552930 0.004984742 22 6 0.051286594 -0.061353534 -0.011544021 23 8 0.015443633 0.070178148 -0.006885572 24 8 -0.063606918 0.060171694 0.007455241 25 8 0.033053159 0.003929246 0.002829494 ------------------------------------------------------------------- Cartesian Forces: Max 0.070178148 RMS 0.018200728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.087627686 RMS 0.008780126 Search for a local minimum. Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.08D-02 DEPred=-3.68D-02 R= 5.65D-01 SS= 1.41D+00 RLast= 7.20D-01 DXNew= 1.4270D+00 2.1586D+00 Trust test= 5.65D-01 RLast= 7.20D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.00490 0.00519 0.00666 0.00709 Eigenvalues --- 0.01470 0.02004 0.02143 0.02662 0.02724 Eigenvalues --- 0.03136 0.03766 0.04071 0.04332 0.04482 Eigenvalues --- 0.04484 0.04586 0.04636 0.04966 0.05115 Eigenvalues --- 0.05165 0.05450 0.05547 0.05799 0.06484 Eigenvalues --- 0.07471 0.07701 0.07962 0.07971 0.07974 Eigenvalues --- 0.07989 0.08086 0.08622 0.08818 0.09749 Eigenvalues --- 0.10162 0.11419 0.12713 0.15573 0.16920 Eigenvalues --- 0.17906 0.19074 0.22502 0.25028 0.25400 Eigenvalues --- 0.25713 0.27262 0.27504 0.27685 0.29243 Eigenvalues --- 0.29817 0.29839 0.29960 0.31461 0.31462 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31584 0.37072 0.37230 Eigenvalues --- 0.38809 0.59556 0.63584 1.07237 RFO step: Lambda=-1.58067884D-02 EMin= 3.91005693D-03 Quartic linear search produced a step of -0.22280. Iteration 1 RMS(Cart)= 0.02676436 RMS(Int)= 0.00155731 Iteration 2 RMS(Cart)= 0.00171961 RMS(Int)= 0.00026828 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00026819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89027 0.00047 -0.00083 0.00428 0.00349 2.89376 R2 2.87836 0.00040 0.00019 0.00049 0.00060 2.87896 R3 2.11709 -0.00008 -0.00034 0.00069 0.00035 2.11744 R4 2.11705 -0.00025 -0.00003 -0.00049 -0.00052 2.11653 R5 2.88732 -0.00019 0.00017 0.00003 0.00015 2.88747 R6 2.12121 -0.00019 -0.00034 0.00046 0.00012 2.12133 R7 2.84853 0.00810 0.00005 0.02782 0.02820 2.87673 R8 2.89033 -0.00034 -0.00187 0.00278 0.00081 2.89113 R9 2.89011 -0.00028 0.00021 -0.00230 -0.00216 2.88794 R10 2.11691 0.00011 0.00038 -0.00036 0.00002 2.11693 R11 2.87603 0.00339 -0.00039 0.00821 0.00766 2.88368 R12 2.11646 0.00004 -0.00018 0.00055 0.00037 2.11683 R13 2.11667 -0.00012 0.00001 -0.00028 -0.00026 2.11640 R14 2.11672 0.00051 -0.00014 0.00167 0.00152 2.11825 R15 2.11536 0.00031 -0.00009 0.00116 0.00107 2.11643 R16 2.88007 0.00019 0.00175 -0.00395 -0.00236 2.87771 R17 2.11790 0.00040 -0.00026 0.00174 0.00148 2.11938 R18 2.11471 0.00027 0.00006 0.00069 0.00075 2.11546 R19 2.12516 -0.00031 -0.00211 0.00160 -0.00051 2.12465 R20 2.93232 -0.00363 0.00063 -0.01488 -0.01460 2.91771 R21 2.82993 0.01628 0.01766 0.00334 0.02071 2.85064 R22 2.12382 0.00139 -0.00234 0.00599 0.00366 2.12747 R23 2.85451 0.00455 0.03151 -0.04979 -0.01825 2.83626 R24 4.31251 -0.00205 -0.05276 0.05011 -0.00169 4.31082 R25 2.24471 0.07191 0.02791 0.03171 0.05962 2.30433 R26 2.64331 0.01958 -0.00487 0.03023 0.02489 2.66820 R27 2.39010 -0.08763 -0.02779 -0.07006 -0.09784 2.29225 R28 2.60141 0.01357 -0.00376 0.05068 0.04678 2.64819 A1 1.92771 -0.00075 0.00129 -0.00736 -0.00602 1.92169 A2 1.89875 0.00023 0.00031 0.00345 0.00378 1.90253 A3 1.91306 0.00032 -0.00106 0.00175 0.00065 1.91371 A4 1.92315 0.00033 -0.00068 0.00274 0.00201 1.92516 A5 1.92405 0.00008 -0.00016 0.00052 0.00038 1.92443 A6 1.87623 -0.00019 0.00027 -0.00086 -0.00059 1.87564 A7 1.89702 0.00014 -0.00037 0.00029 -0.00014 1.89687 A8 1.91763 0.00031 0.00018 0.00383 0.00400 1.92163 A9 1.88381 -0.00037 0.00207 -0.00221 -0.00009 1.88372 A10 1.92712 -0.00039 0.00036 -0.00762 -0.00729 1.91984 A11 1.91792 -0.00023 -0.00041 0.00095 0.00072 1.91864 A12 1.91969 0.00053 -0.00178 0.00486 0.00294 1.92263 A13 1.89558 -0.00044 0.00134 -0.00155 -0.00013 1.89545 A14 1.93114 -0.00008 -0.00085 -0.00210 -0.00296 1.92818 A15 1.88242 0.00060 0.00046 0.00528 0.00565 1.88807 A16 1.92571 -0.00004 -0.00024 -0.00318 -0.00348 1.92223 A17 1.90595 0.00074 -0.00182 0.00941 0.00752 1.91347 A18 1.92220 -0.00075 0.00110 -0.00742 -0.00622 1.91599 A19 1.92451 0.00054 -0.00121 0.00175 0.00043 1.92493 A20 1.92243 -0.00021 0.00065 -0.00067 0.00003 1.92247 A21 1.92360 0.00015 -0.00014 0.00212 0.00200 1.92560 A22 1.90317 -0.00010 0.00045 -0.00187 -0.00142 1.90175 A23 1.91400 -0.00046 0.00025 -0.00107 -0.00075 1.91325 A24 1.87540 0.00007 0.00004 -0.00037 -0.00036 1.87504 A25 1.91029 0.00026 -0.00076 0.00078 -0.00002 1.91027 A26 1.90407 -0.00034 0.00106 -0.00202 -0.00092 1.90316 A27 1.92595 -0.00023 -0.00039 -0.00114 -0.00154 1.92441 A28 1.87715 -0.00012 -0.00005 -0.00079 -0.00084 1.87631 A29 1.92404 -0.00014 0.00088 -0.00079 0.00013 1.92417 A30 1.92157 0.00056 -0.00073 0.00396 0.00319 1.92476 A31 1.92604 0.00016 -0.00050 -0.00163 -0.00216 1.92388 A32 1.90443 -0.00012 0.00080 0.00131 0.00216 1.90659 A33 1.90955 -0.00012 -0.00032 -0.00213 -0.00249 1.90706 A34 1.92332 0.00011 -0.00028 0.00267 0.00234 1.92565 A35 1.92315 0.00003 0.00034 0.00077 0.00118 1.92432 A36 1.87658 -0.00008 -0.00001 -0.00099 -0.00100 1.87558 A37 1.93719 -0.00051 -0.01433 0.01587 0.00131 1.93850 A38 1.92348 -0.00019 0.00260 -0.00986 -0.00680 1.91669 A39 1.99308 0.00076 0.00466 -0.00182 0.00224 1.99532 A40 1.92615 -0.00071 0.01035 -0.02474 -0.01474 1.91141 A41 1.86489 0.00115 0.00471 0.00854 0.01368 1.87857 A42 1.81465 -0.00050 -0.00662 0.01066 0.00394 1.81859 A43 1.91582 0.00004 -0.00299 0.00632 0.00285 1.91867 A44 1.97208 -0.00229 0.00145 -0.02757 -0.02573 1.94636 A45 2.02883 -0.00032 0.02050 -0.04354 -0.02233 2.00649 A46 1.89086 0.00119 -0.00381 0.01945 0.01583 1.90670 A47 1.81654 -0.00070 -0.01644 0.01818 0.00114 1.81768 A48 1.82891 0.00238 -0.00200 0.03467 0.03279 1.86170 A49 1.33143 -0.00208 0.01103 -0.02299 -0.01175 1.31968 A50 2.34578 -0.00053 -0.03236 0.03762 0.00569 2.35147 A51 1.90102 0.00822 0.00637 0.02121 0.02891 1.92994 A52 2.03439 -0.00769 0.02459 -0.05845 -0.03280 2.00159 A53 1.31909 0.00333 0.01126 -0.00402 0.00767 1.32676 A54 2.30677 -0.00173 -0.04397 0.05969 0.01564 2.32241 A55 1.90569 0.01502 0.01014 0.02763 0.03895 1.94464 A56 2.07039 -0.01329 0.03228 -0.08693 -0.05440 2.01598 A57 3.67721 -0.00261 -0.02133 0.01463 -0.00607 3.67114 A58 3.62586 0.00160 -0.03270 0.05567 0.02331 3.64917 A59 3.40536 -0.00214 -0.00348 -0.11290 -0.11638 3.28899 A60 2.93893 0.00140 -0.00665 0.11549 0.10907 3.04800 D1 -1.02849 -0.00017 -0.00028 -0.00559 -0.00591 -1.03441 D2 -3.13896 0.00002 -0.00060 0.00124 0.00067 -3.13829 D3 1.05092 -0.00058 0.00020 -0.00554 -0.00518 1.04574 D4 1.08439 -0.00008 -0.00012 -0.00456 -0.00476 1.07963 D5 -1.02608 0.00012 -0.00045 0.00226 0.00182 -1.02425 D6 -3.11938 -0.00048 0.00036 -0.00452 -0.00403 -3.12341 D7 3.13140 0.00001 -0.00022 -0.00262 -0.00292 3.12848 D8 1.02093 0.00021 -0.00054 0.00421 0.00367 1.02460 D9 -1.07237 -0.00040 0.00026 -0.00257 -0.00219 -1.07456 D10 0.00184 -0.00017 0.00022 0.00267 0.00294 0.00478 D11 2.10312 -0.00009 0.00042 0.00104 0.00147 2.10459 D12 -2.11371 -0.00005 0.00078 0.00147 0.00228 -2.11143 D13 -2.09647 -0.00019 -0.00055 0.00132 0.00080 -2.09566 D14 0.00482 -0.00011 -0.00035 -0.00031 -0.00066 0.00415 D15 2.07117 -0.00007 0.00001 0.00012 0.00015 2.07132 D16 2.11862 -0.00022 -0.00036 0.00037 0.00005 2.11867 D17 -2.06328 -0.00014 -0.00016 -0.00126 -0.00142 -2.06470 D18 0.00307 -0.00009 0.00020 -0.00083 -0.00061 0.00246 D19 -3.13979 0.00004 0.00041 0.00394 0.00439 -3.13540 D20 -1.09017 -0.00014 0.00053 0.00227 0.00284 -1.08733 D21 1.02306 0.00019 0.00006 0.00516 0.00524 1.02830 D22 -1.03517 0.00028 0.00062 0.00417 0.00476 -1.03041 D23 1.01444 0.00009 0.00074 0.00249 0.00321 1.01765 D24 3.12768 0.00043 0.00026 0.00538 0.00561 3.13329 D25 1.08548 0.00054 -0.00164 0.00590 0.00417 1.08965 D26 3.13510 0.00035 -0.00152 0.00422 0.00262 3.13771 D27 -1.03485 0.00069 -0.00199 0.00711 0.00501 -1.02984 D28 -1.05010 -0.00027 0.00236 -0.00661 -0.00431 -1.05441 D29 1.06250 -0.00026 -0.00362 0.00416 0.00058 1.06308 D30 -3.10499 0.00083 0.01281 -0.00596 0.00678 -3.09820 D31 1.01598 -0.00044 0.00291 -0.00702 -0.00413 1.01186 D32 3.12858 -0.00044 -0.00308 0.00375 0.00076 3.12935 D33 -1.03890 0.00066 0.01336 -0.00636 0.00696 -1.03194 D34 3.14108 -0.00073 0.00194 -0.01274 -0.01083 3.13024 D35 -1.02951 -0.00073 -0.00405 -0.00197 -0.00595 -1.03545 D36 1.08619 0.00037 0.01239 -0.01209 0.00026 1.08645 D37 1.02700 0.00023 0.00016 0.00208 0.00224 1.02924 D38 -1.08582 0.00022 -0.00018 0.00301 0.00284 -1.08298 D39 -3.13492 0.00046 -0.00062 0.00516 0.00452 -3.13040 D40 -3.14003 -0.00016 0.00020 -0.00416 -0.00397 3.13918 D41 1.03033 -0.00016 -0.00014 -0.00324 -0.00337 1.02695 D42 -1.01877 0.00008 -0.00059 -0.00109 -0.00169 -1.02046 D43 -1.03658 -0.00074 0.00133 -0.01118 -0.00981 -1.04639 D44 3.13379 -0.00075 0.00099 -0.01026 -0.00921 3.12457 D45 1.08469 -0.00051 0.00055 -0.00811 -0.00753 1.07716 D46 -1.03229 -0.00031 0.00022 -0.00426 -0.00409 -1.03638 D47 3.13520 -0.00047 0.00038 -0.00738 -0.00701 3.12819 D48 1.08650 -0.00024 0.00011 -0.00572 -0.00562 1.08088 D49 3.13141 0.00010 0.00056 0.00131 0.00179 3.13320 D50 1.01572 -0.00007 0.00072 -0.00182 -0.00113 1.01459 D51 -1.03298 0.00016 0.00046 -0.00016 0.00026 -1.03272 D52 1.01633 0.00058 0.00051 0.00645 0.00687 1.02320 D53 -1.09936 0.00042 0.00067 0.00333 0.00395 -1.09541 D54 3.13512 0.00065 0.00041 0.00499 0.00535 3.14047 D55 -1.10994 0.00131 -0.00408 0.02782 0.02378 -1.08616 D56 1.02931 -0.00007 0.00095 0.00041 0.00142 1.03073 D57 3.06401 -0.00035 -0.00268 0.00600 0.00316 3.06717 D58 3.11633 0.00109 -0.00494 0.02153 0.01652 3.13285 D59 -1.02760 -0.00029 0.00009 -0.00587 -0.00584 -1.03345 D60 1.00709 -0.00057 -0.00354 -0.00029 -0.00410 1.00299 D61 0.99911 0.00114 -0.00418 0.02412 0.01996 1.01908 D62 3.13837 -0.00024 0.00086 -0.00328 -0.00240 3.13597 D63 -1.11012 -0.00052 -0.00277 0.00230 -0.00066 -1.11078 D64 0.00568 0.00035 -0.00130 0.00261 0.00126 0.00694 D65 2.11009 0.00038 -0.00081 0.00492 0.00406 2.11416 D66 -2.10502 0.00038 -0.00079 0.00583 0.00500 -2.10001 D67 -2.10648 0.00027 -0.00067 0.00291 0.00221 -2.10427 D68 -0.00206 0.00030 -0.00018 0.00522 0.00502 0.00295 D69 2.06601 0.00029 -0.00016 0.00613 0.00596 2.07197 D70 2.10846 0.00015 -0.00070 0.00192 0.00119 2.10965 D71 -2.07031 0.00018 -0.00021 0.00423 0.00399 -2.06632 D72 -0.00224 0.00017 -0.00019 0.00514 0.00493 0.00270 D73 0.01281 0.00027 -0.00168 0.00496 0.00333 0.01613 D74 -2.14804 0.00231 0.00081 0.02238 0.02310 -2.12494 D75 2.19568 -0.00053 0.01120 -0.03259 -0.02115 2.17453 D76 2.15854 -0.00099 -0.01106 0.00152 -0.00933 2.14921 D77 -0.00230 0.00105 -0.00857 0.01894 0.01044 0.00814 D78 -1.94177 -0.00178 0.00183 -0.03604 -0.03381 -1.97558 D79 -2.13035 -0.00023 -0.00461 0.00601 0.00194 -2.12841 D80 1.99199 0.00181 -0.00212 0.02343 0.02171 2.01370 D81 0.05252 -0.00103 0.00828 -0.03154 -0.02254 0.02998 D82 -2.13143 0.00074 -0.00825 0.02781 0.01944 -2.11199 D83 0.74639 0.00288 -0.00477 0.14072 0.13582 0.88221 D84 -2.32259 0.00327 -0.05114 0.13658 0.08575 -2.23684 D85 2.00282 0.00005 0.00359 0.00247 0.00605 2.00888 D86 -1.40254 0.00219 0.00708 0.11537 0.12243 -1.28011 D87 1.81166 0.00258 -0.03929 0.11123 0.07236 1.88402 D88 -0.03470 0.00058 -0.00699 0.02180 0.01496 -0.01974 D89 2.84312 0.00272 -0.00351 0.13470 0.13133 2.97445 D90 -0.22586 0.00311 -0.04988 0.13056 0.08126 -0.14460 D91 2.07427 -0.00016 -0.01124 0.01673 0.00624 2.08051 D92 -0.86466 -0.00156 -0.00460 -0.09876 -0.10283 -0.96749 D93 2.24782 -0.00189 0.02885 -0.08326 -0.05346 2.19436 D94 -0.03452 0.00049 -0.00652 0.02114 0.01472 -0.01980 D95 -2.97346 -0.00091 0.00013 -0.09435 -0.09435 -3.06781 D96 0.13903 -0.00124 0.03357 -0.07885 -0.04498 0.09405 D97 -2.01870 -0.00148 0.00433 -0.02111 -0.01672 -2.03542 D98 1.32555 -0.00287 0.01098 -0.13660 -0.12579 1.19976 D99 -1.84514 -0.00321 0.04443 -0.12110 -0.07642 -1.92156 D100 0.03572 -0.00073 0.00643 -0.02206 -0.01542 0.02029 Item Value Threshold Converged? Maximum Force 0.087628 0.000450 NO RMS Force 0.008780 0.000300 NO Maximum Displacement 0.201377 0.001800 NO RMS Displacement 0.026830 0.001200 NO Predicted change in Energy=-1.163455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778511 0.312510 -0.019225 2 6 0 0.751312 0.327928 0.046560 3 6 0 -0.160859 2.740827 -0.019611 4 6 0 -1.315558 1.737764 -0.054183 5 1 0 -1.098735 -0.246249 -0.936157 6 1 0 -1.188099 -0.234668 0.868059 7 1 0 -1.912804 1.902281 -0.987476 8 1 0 -1.996752 1.918324 0.816257 9 6 0 1.286672 1.062194 -1.181846 10 1 0 2.407068 1.075390 -1.149958 11 1 0 0.982453 0.502931 -2.103258 12 6 0 0.743882 2.484360 -1.224256 13 1 0 1.587187 3.223690 -1.217128 14 1 0 0.160924 2.648787 -2.165690 15 1 0 -0.552250 3.790082 -0.047728 16 1 0 1.147118 -0.722302 0.068833 17 6 0 0.625434 2.517377 1.268965 18 1 0 -0.016096 2.708757 2.172235 19 6 0 1.158497 1.068982 1.312432 20 1 0 0.766285 0.556740 2.235051 21 6 0 1.862511 3.370936 1.397915 22 6 0 2.638437 1.228431 1.504799 23 8 0 2.099105 4.561783 1.284584 24 8 0 3.558488 0.438864 1.543278 25 8 0 2.987827 2.571981 1.696141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531314 0.000000 3 C 2.505636 2.580410 0.000000 4 C 1.523480 2.503945 1.529922 0.000000 5 H 1.120500 2.172115 3.262252 2.182017 0.000000 6 H 1.120018 2.180067 3.270589 2.181115 1.806465 7 H 2.179794 3.262718 2.170076 1.120179 2.298156 8 H 2.181921 3.267055 2.178460 1.119952 2.926220 9 C 2.485697 1.527985 2.502787 2.915411 2.731767 10 H 3.465321 2.175289 3.262762 3.936675 3.752744 11 H 2.735040 2.169278 3.264494 3.317284 2.500948 12 C 2.913196 2.503043 1.528234 2.483500 3.306730 13 H 3.937825 3.268185 2.173217 3.462131 4.396999 14 H 3.308782 3.260214 2.172019 2.732841 3.388174 15 H 3.485041 3.700632 1.120229 2.189678 4.168923 16 H 2.187839 1.122561 3.702957 3.483079 2.506090 17 C 2.914092 2.510739 1.525980 2.475070 3.933567 18 H 3.335532 3.282645 2.196856 2.754700 4.423378 19 C 2.469323 1.522298 2.511992 2.904454 3.446894 20 H 2.743684 2.200470 3.273123 3.312021 3.765587 21 C 4.282201 3.510102 2.549597 3.856937 5.225025 22 C 3.851895 2.549237 3.528063 4.280646 4.701000 23 O 5.294989 4.612459 3.181862 4.628964 6.186682 24 O 4.611609 3.183191 4.644911 5.291063 5.320404 25 O 4.715187 3.571959 3.589783 4.720030 5.618844 6 7 8 9 10 6 H 0.000000 7 H 2.921430 0.000000 8 H 2.300430 1.805756 0.000000 9 C 3.465322 3.313634 3.937797 0.000000 10 H 4.325953 4.401299 4.895934 1.120927 0.000000 11 H 3.752875 3.403772 4.404834 1.119966 1.807212 12 C 3.937442 2.729993 3.463404 1.522818 2.181033 13 H 4.900047 3.748173 4.322413 2.182572 2.300416 14 H 4.397477 2.499161 3.752485 2.180031 2.924458 15 H 4.176312 2.509586 2.517247 3.479832 4.164376 16 H 2.515908 4.167415 4.173185 2.183598 2.510900 17 C 3.320148 3.451452 2.727576 2.925965 3.332377 18 H 3.426109 3.772490 2.527145 3.957049 4.424543 19 C 2.720934 3.926429 3.305021 2.497578 2.760857 20 H 2.512889 4.401440 3.391351 3.493060 3.797295 21 C 4.752615 4.701067 4.164411 3.509565 3.472424 22 C 4.145899 5.232523 4.736562 3.012137 2.669212 23 O 5.829678 5.322651 4.897270 4.357803 4.263423 24 O 4.841452 6.203332 5.794657 3.602220 2.997408 25 O 5.099153 5.627298 5.103675 3.668269 3.267621 11 12 13 14 15 11 H 0.000000 12 C 2.180738 0.000000 13 H 2.924630 1.121528 0.000000 14 H 2.298588 1.119453 1.806796 0.000000 15 H 4.169637 2.183824 2.503096 2.509369 0.000000 16 H 2.499258 3.481000 4.173514 4.162922 4.823179 17 C 3.944280 2.496251 2.757627 3.468413 2.177245 18 H 4.913513 3.487703 3.784634 4.341950 2.526849 19 C 3.466747 2.934277 3.350405 3.948197 3.490140 20 H 4.344024 3.960179 4.438923 4.910157 4.171824 21 C 4.610657 2.985485 2.633615 4.014495 2.845459 22 C 4.035679 3.551681 3.534837 4.650589 4.376401 23 O 5.403578 3.527973 2.882900 4.395508 3.065985 24 O 4.465118 4.445819 4.388750 5.493964 5.537159 25 O 4.768430 3.683977 3.297522 4.786546 4.130012 16 17 18 19 20 16 H 0.000000 17 C 3.493994 0.000000 18 H 4.189217 1.124315 0.000000 19 C 2.180680 1.543987 2.192668 0.000000 20 H 2.544304 2.190265 2.290686 1.125810 0.000000 21 C 4.362665 1.508492 2.137105 2.408721 3.134040 22 C 2.844537 2.401912 3.111813 1.500884 2.118818 23 O 5.505078 2.520227 2.948848 3.617344 4.326681 24 O 3.055650 3.605312 4.280847 2.492046 2.879035 25 O 4.109580 2.401326 3.044491 2.398477 3.047437 21 22 23 24 25 21 C 0.000000 22 C 2.281187 0.000000 23 O 1.219400 3.383875 0.000000 24 O 3.390356 1.213009 4.381231 0.000000 25 O 1.411951 1.401361 2.217773 2.213416 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.321679 0.806487 -0.626144 2 6 0 -1.040096 1.293495 0.055979 3 6 0 -1.071932 -1.284898 -0.040947 4 6 0 -2.337019 -0.715734 -0.686134 5 1 0 -3.206723 1.181853 -0.050543 6 1 0 -2.385356 1.236010 -1.658566 7 1 0 -3.232815 -1.114241 -0.144336 8 1 0 -2.405907 -1.062558 -1.748800 9 6 0 -0.984888 0.710494 1.467290 10 1 0 -0.053750 1.064516 1.981224 11 1 0 -1.859279 1.091313 2.054436 12 6 0 -1.009526 -0.811071 1.410636 13 1 0 -0.092461 -1.234081 1.898364 14 1 0 -1.897747 -1.205265 1.966378 15 1 0 -1.081164 -2.404368 -0.081126 16 1 0 -1.030456 2.415018 0.103244 17 6 0 0.134850 -0.750652 -0.807025 18 1 0 0.117760 -1.093061 -1.877795 19 6 0 0.144024 0.792563 -0.759079 20 1 0 0.122676 1.196607 -1.809670 21 6 0 1.467502 -1.146924 -0.221742 22 6 0 1.491847 1.133963 -0.193862 23 8 0 1.970605 -2.200035 0.131502 24 8 0 2.016152 2.180951 0.122856 25 8 0 2.284083 -0.010676 -0.032689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2737810 0.8570605 0.6507703 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.1206506679 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.211796418714 A.U. after 13 cycles Convg = 0.9090D-08 -V/T = 0.9957 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001680240 0.000367290 0.000390172 2 6 -0.002323435 -0.001057819 -0.001916410 3 6 0.000432554 -0.002066921 -0.000816083 4 6 0.000703110 0.000810467 0.000563808 5 1 0.000199096 0.000250002 0.000323281 6 1 0.000182220 -0.000006278 -0.000147474 7 1 0.000054420 0.000162426 0.000074156 8 1 0.000119449 -0.000016455 -0.000008992 9 6 -0.000120524 -0.000179110 0.000823777 10 1 0.000023761 -0.000193295 0.000031530 11 1 0.000127965 0.000031030 0.000012671 12 6 0.000255475 0.000516577 0.000931478 13 1 -0.000087180 -0.000117441 -0.000193946 14 1 -0.000229614 0.000152153 -0.000018437 15 1 -0.000068976 0.000467734 0.000065525 16 1 0.000313479 0.001028192 0.000587739 17 6 -0.002571875 0.002238548 0.001878722 18 1 -0.001799329 0.001763382 -0.002290430 19 6 -0.005455908 0.000306758 0.005088548 20 1 -0.001366113 -0.003168276 -0.003078080 21 6 0.011103292 -0.002173745 0.000360081 22 6 -0.000739335 0.010365923 0.000849021 23 8 -0.003010832 0.000117504 0.002305109 24 8 0.012852544 -0.011559953 0.001614939 25 8 -0.010274485 0.001961306 -0.007430705 ------------------------------------------------------------------- Cartesian Forces: Max 0.012852544 RMS 0.003357059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017324271 RMS 0.001736611 Search for a local minimum. Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.89D-03 DEPred=-1.16D-02 R= 8.50D-01 SS= 1.41D+00 RLast= 4.21D-01 DXNew= 2.4000D+00 1.2627D+00 Trust test= 8.50D-01 RLast= 4.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00509 0.00527 0.00664 0.00711 Eigenvalues --- 0.01097 0.02011 0.02151 0.02698 0.02716 Eigenvalues --- 0.03143 0.03778 0.04120 0.04360 0.04477 Eigenvalues --- 0.04518 0.04593 0.04632 0.04959 0.05038 Eigenvalues --- 0.05138 0.05451 0.05485 0.05760 0.06511 Eigenvalues --- 0.07456 0.07678 0.07937 0.07957 0.07960 Eigenvalues --- 0.07966 0.08073 0.08673 0.08848 0.09778 Eigenvalues --- 0.10308 0.11421 0.12736 0.15514 0.16893 Eigenvalues --- 0.17754 0.19039 0.22681 0.24942 0.25674 Eigenvalues --- 0.25734 0.27255 0.27470 0.27658 0.29255 Eigenvalues --- 0.29831 0.29870 0.29986 0.31460 0.31461 Eigenvalues --- 0.31580 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31585 0.37076 0.37230 Eigenvalues --- 0.39447 0.59845 0.68342 1.09073 RFO step: Lambda=-4.74333127D-03 EMin= 3.88753382D-03 Quartic linear search produced a step of -0.03519. Iteration 1 RMS(Cart)= 0.03808290 RMS(Int)= 0.00377380 Iteration 2 RMS(Cart)= 0.00355304 RMS(Int)= 0.00185566 Iteration 3 RMS(Cart)= 0.00002630 RMS(Int)= 0.00185549 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00185549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89376 -0.00174 -0.00012 -0.00542 -0.00527 2.88850 R2 2.87896 0.00067 -0.00002 0.00011 0.00087 2.87983 R3 2.11744 -0.00045 -0.00001 -0.00132 -0.00133 2.11611 R4 2.11653 -0.00018 0.00002 -0.00067 -0.00065 2.11588 R5 2.88747 -0.00055 -0.00001 -0.00232 -0.00235 2.88512 R6 2.12133 -0.00084 0.00000 -0.00260 -0.00260 2.11873 R7 2.87673 -0.00071 -0.00099 0.00839 0.00725 2.88398 R8 2.89113 -0.00119 -0.00003 -0.00522 -0.00500 2.88614 R9 2.88794 -0.00060 0.00008 -0.00286 -0.00284 2.88510 R10 2.11693 0.00046 0.00000 0.00158 0.00158 2.11850 R11 2.88368 -0.00148 -0.00027 -0.00181 -0.00237 2.88131 R12 2.11683 -0.00007 -0.00001 -0.00016 -0.00017 2.11666 R13 2.11640 -0.00008 0.00001 -0.00030 -0.00029 2.11611 R14 2.11825 0.00002 -0.00005 0.00035 0.00030 2.11854 R15 2.11643 -0.00006 -0.00004 0.00012 0.00008 2.11651 R16 2.87771 0.00057 0.00008 0.00029 0.00026 2.87797 R17 2.11938 -0.00014 -0.00005 -0.00021 -0.00027 2.11911 R18 2.11546 0.00016 -0.00003 0.00075 0.00072 2.11618 R19 2.12465 -0.00051 0.00002 -0.00811 -0.00809 2.11656 R20 2.91771 0.00232 0.00051 0.00357 0.00442 2.92213 R21 2.85064 0.00126 -0.00073 0.01637 0.01575 2.86639 R22 2.12747 -0.00061 -0.00013 -0.00736 -0.00749 2.11999 R23 2.83626 0.00755 0.00064 0.03899 0.04001 2.87627 R24 4.31082 0.00207 0.00006 0.01210 0.00068 4.31150 R25 2.30433 -0.00068 -0.00210 0.02681 0.02471 2.32904 R26 2.66820 -0.00833 -0.00088 -0.02573 -0.01835 2.64985 R27 2.29225 0.01732 0.00344 0.03526 0.03870 2.33096 R28 2.64819 -0.00258 -0.00165 0.00255 0.00969 2.65788 A1 1.92169 0.00035 0.00021 -0.00024 -0.00005 1.92164 A2 1.90253 -0.00015 -0.00013 0.00082 0.00071 1.90324 A3 1.91371 -0.00019 -0.00002 -0.00140 -0.00143 1.91228 A4 1.92516 -0.00023 -0.00007 -0.00003 -0.00021 1.92495 A5 1.92443 0.00013 -0.00001 0.00092 0.00104 1.92547 A6 1.87564 0.00007 0.00002 -0.00008 -0.00006 1.87558 A7 1.89687 0.00010 0.00000 0.00361 0.00353 1.90040 A8 1.92163 0.00054 -0.00014 0.00532 0.00552 1.92715 A9 1.88372 -0.00045 0.00000 0.00043 0.00002 1.88375 A10 1.91984 0.00002 0.00026 -0.00146 -0.00143 1.91841 A11 1.91864 0.00000 -0.00003 -0.00151 -0.00127 1.91737 A12 1.92263 -0.00021 -0.00010 -0.00620 -0.00624 1.91639 A13 1.89545 0.00014 0.00000 0.00535 0.00533 1.90078 A14 1.92818 0.00024 0.00010 -0.00184 -0.00141 1.92678 A15 1.88807 -0.00047 -0.00020 0.00004 -0.00063 1.88744 A16 1.92223 -0.00002 0.00012 -0.00161 -0.00168 1.92055 A17 1.91347 0.00021 -0.00026 0.00115 0.00111 1.91457 A18 1.91599 -0.00010 0.00022 -0.00296 -0.00262 1.91337 A19 1.92493 0.00010 -0.00002 -0.00131 -0.00138 1.92356 A20 1.92247 -0.00009 0.00000 0.00146 0.00138 1.92385 A21 1.92560 0.00013 -0.00007 0.00065 0.00068 1.92628 A22 1.90175 -0.00011 0.00005 -0.00064 -0.00058 1.90117 A23 1.91325 -0.00006 0.00003 -0.00044 -0.00039 1.91286 A24 1.87504 0.00003 0.00001 0.00030 0.00031 1.87535 A25 1.91027 -0.00011 0.00000 -0.00112 -0.00119 1.90908 A26 1.90316 -0.00011 0.00003 0.00067 0.00066 1.90382 A27 1.92441 0.00024 0.00005 -0.00077 -0.00054 1.92387 A28 1.87631 -0.00001 0.00003 -0.00116 -0.00110 1.87521 A29 1.92417 0.00004 0.00000 0.00158 0.00140 1.92558 A30 1.92476 -0.00006 -0.00011 0.00077 0.00073 1.92549 A31 1.92388 0.00002 0.00008 -0.00153 -0.00131 1.92257 A32 1.90659 0.00006 -0.00008 0.00273 0.00262 1.90921 A33 1.90706 -0.00012 0.00009 -0.00254 -0.00251 1.90455 A34 1.92565 0.00008 -0.00008 0.00093 0.00067 1.92632 A35 1.92432 -0.00001 -0.00004 0.00117 0.00123 1.92555 A36 1.87558 -0.00003 0.00004 -0.00075 -0.00069 1.87488 A37 1.93850 -0.00075 -0.00005 -0.02776 -0.02827 1.91023 A38 1.91669 0.00001 0.00024 -0.00149 -0.00100 1.91569 A39 1.99532 0.00005 -0.00008 -0.00470 -0.00345 1.99187 A40 1.91141 0.00052 0.00052 0.01808 0.01896 1.93037 A41 1.87857 0.00051 -0.00048 0.01177 0.01157 1.89014 A42 1.81859 -0.00026 -0.00014 0.00779 0.00547 1.82406 A43 1.91867 -0.00026 -0.00010 -0.00349 -0.00364 1.91504 A44 1.94636 -0.00137 0.00091 -0.02862 -0.02821 1.91815 A45 2.00649 0.00012 0.00079 0.00317 0.00569 2.01219 A46 1.90670 0.00090 -0.00056 0.01615 0.01616 1.92286 A47 1.81768 -0.00059 -0.00004 -0.00954 -0.01162 1.80606 A48 1.86170 0.00136 -0.00115 0.02535 0.02437 1.88607 A49 1.31968 0.00174 0.00041 0.00017 0.00278 1.32246 A50 2.35147 -0.00221 -0.00020 -0.05003 -0.04768 2.30378 A51 1.92994 -0.00073 -0.00102 0.02628 0.01527 1.94521 A52 2.00159 0.00292 0.00115 0.02343 0.03187 2.03347 A53 1.32676 -0.00087 -0.00027 0.00171 0.00346 1.33022 A54 2.32241 0.00176 -0.00055 -0.05025 -0.04944 2.27297 A55 1.94464 -0.00494 -0.00137 0.01707 0.00540 1.95004 A56 2.01598 0.00320 0.00191 0.03474 0.04143 2.05741 A57 3.67114 -0.00047 0.00021 -0.04985 -0.04490 3.62624 A58 3.64917 0.00089 -0.00082 -0.04854 -0.04598 3.60319 A59 3.28899 -0.00078 0.00410 -0.14472 -0.14075 3.14824 A60 3.04800 0.00017 -0.00384 0.06289 0.05862 3.10662 D1 -1.03441 0.00044 0.00021 -0.00027 0.00008 -1.03433 D2 -3.13829 0.00002 -0.00002 -0.00397 -0.00378 3.14112 D3 1.04574 0.00024 0.00018 0.00018 0.00056 1.04630 D4 1.07963 0.00027 0.00017 0.00006 0.00023 1.07986 D5 -1.02425 -0.00014 -0.00006 -0.00364 -0.00363 -1.02788 D6 -3.12341 0.00008 0.00014 0.00051 0.00071 -3.12270 D7 3.12848 0.00017 0.00010 -0.00036 -0.00025 3.12823 D8 1.02460 -0.00025 -0.00013 -0.00406 -0.00411 1.02049 D9 -1.07456 -0.00003 0.00008 0.00009 0.00023 -1.07433 D10 0.00478 0.00000 -0.00010 0.00208 0.00199 0.00677 D11 2.10459 -0.00014 -0.00005 0.00138 0.00128 2.10587 D12 -2.11143 -0.00007 -0.00008 0.00307 0.00294 -2.10849 D13 -2.09566 0.00010 -0.00003 0.00123 0.00128 -2.09438 D14 0.00415 -0.00003 0.00002 0.00054 0.00056 0.00472 D15 2.07132 0.00003 -0.00001 0.00222 0.00223 2.07354 D16 2.11867 0.00008 0.00000 0.00078 0.00085 2.11951 D17 -2.06470 -0.00005 0.00005 0.00008 0.00013 -2.06457 D18 0.00246 0.00001 0.00002 0.00176 0.00179 0.00425 D19 -3.13540 -0.00029 -0.00015 -0.00025 -0.00056 -3.13595 D20 -1.08733 -0.00044 -0.00010 -0.00190 -0.00218 -1.08951 D21 1.02830 -0.00043 -0.00018 -0.00099 -0.00119 1.02711 D22 -1.03041 0.00044 -0.00017 0.00763 0.00755 -1.02286 D23 1.01765 0.00030 -0.00011 0.00598 0.00593 1.02359 D24 3.13329 0.00030 -0.00020 0.00689 0.00692 3.14021 D25 1.08965 0.00019 -0.00015 -0.00202 -0.00194 1.08771 D26 3.13771 0.00005 -0.00009 -0.00367 -0.00356 3.13416 D27 -1.02984 0.00006 -0.00018 -0.00277 -0.00257 -1.03241 D28 -1.05441 0.00000 0.00015 0.00030 0.00021 -1.05420 D29 1.06308 0.00005 -0.00002 -0.00069 -0.00035 1.06273 D30 -3.09820 0.00087 -0.00024 0.01291 0.01397 -3.08423 D31 1.01186 -0.00015 0.00015 0.00404 0.00375 1.01561 D32 3.12935 -0.00010 -0.00003 0.00305 0.00319 3.13254 D33 -1.03194 0.00072 -0.00025 0.01665 0.01752 -1.01442 D34 3.13024 -0.00025 0.00038 -0.00279 -0.00285 3.12740 D35 -1.03545 -0.00020 0.00021 -0.00378 -0.00341 -1.03886 D36 1.08645 0.00061 -0.00001 0.00982 0.01091 1.09736 D37 1.02924 -0.00031 -0.00008 -0.00215 -0.00237 1.02688 D38 -1.08298 -0.00019 -0.00010 -0.00274 -0.00285 -1.08583 D39 -3.13040 -0.00013 -0.00016 -0.00248 -0.00266 -3.13306 D40 3.13918 -0.00010 0.00014 -0.00185 -0.00191 3.13727 D41 1.02695 0.00002 0.00012 -0.00244 -0.00239 1.02457 D42 -1.02046 0.00008 0.00006 -0.00218 -0.00220 -1.02266 D43 -1.04639 -0.00037 0.00035 -0.00655 -0.00633 -1.05272 D44 3.12457 -0.00025 0.00032 -0.00713 -0.00681 3.11776 D45 1.07716 -0.00019 0.00026 -0.00688 -0.00663 1.07053 D46 -1.03638 0.00043 0.00014 0.00136 0.00152 -1.03486 D47 3.12819 0.00029 0.00025 -0.00058 -0.00017 3.12803 D48 1.08088 0.00036 0.00020 0.00022 0.00061 1.08149 D49 3.13320 0.00006 -0.00006 0.00123 0.00092 3.13412 D50 1.01459 -0.00008 0.00004 -0.00072 -0.00077 1.01382 D51 -1.03272 -0.00001 -0.00001 0.00008 0.00000 -1.03272 D52 1.02320 0.00007 -0.00024 0.00519 0.00452 1.02772 D53 -1.09541 -0.00008 -0.00014 0.00324 0.00283 -1.09258 D54 3.14047 0.00000 -0.00019 0.00404 0.00360 -3.13912 D55 -1.08616 -0.00001 -0.00084 0.00129 0.00032 -1.08585 D56 1.03073 0.00016 -0.00005 0.00481 0.00502 1.03575 D57 3.06717 -0.00014 -0.00011 0.01069 0.00907 3.07624 D58 3.13285 -0.00002 -0.00058 -0.00581 -0.00636 3.12649 D59 -1.03345 0.00015 0.00021 -0.00230 -0.00165 -1.03510 D60 1.00299 -0.00015 0.00014 0.00358 0.00240 1.00540 D61 1.01908 -0.00006 -0.00070 -0.00268 -0.00333 1.01575 D62 3.13597 0.00011 0.00008 0.00084 0.00137 3.13734 D63 -1.11078 -0.00019 0.00002 0.00672 0.00543 -1.10535 D64 0.00694 0.00001 -0.00004 -0.00030 -0.00036 0.00657 D65 2.11416 0.00015 -0.00014 0.00272 0.00249 2.11665 D66 -2.10001 0.00015 -0.00018 0.00310 0.00282 -2.09720 D67 -2.10427 -0.00004 -0.00008 0.00058 0.00055 -2.10371 D68 0.00295 0.00010 -0.00018 0.00359 0.00341 0.00636 D69 2.07197 0.00010 -0.00021 0.00397 0.00373 2.07570 D70 2.10965 -0.00001 -0.00004 0.00054 0.00058 2.11023 D71 -2.06632 0.00013 -0.00014 0.00356 0.00344 -2.06288 D72 0.00270 0.00013 -0.00017 0.00394 0.00376 0.00646 D73 0.01613 -0.00012 -0.00012 -0.00222 -0.00234 0.01379 D74 -2.12494 0.00117 -0.00081 0.02510 0.02464 -2.10030 D75 2.17453 -0.00047 0.00074 -0.00609 -0.00444 2.17009 D76 2.14921 -0.00071 0.00033 -0.02597 -0.02594 2.12327 D77 0.00814 0.00058 -0.00037 0.00135 0.00104 0.00918 D78 -1.97558 -0.00106 0.00119 -0.02984 -0.02804 -2.00362 D79 -2.12841 -0.00002 -0.00007 -0.00046 -0.00094 -2.12935 D80 2.01370 0.00126 -0.00076 0.02687 0.02604 2.03974 D81 0.02998 -0.00038 0.00079 -0.00432 -0.00304 0.02694 D82 -2.11199 0.00035 -0.00068 0.00181 0.00121 -2.11078 D83 0.88221 0.00113 -0.00478 0.14653 0.14196 1.02416 D84 -2.23684 0.00190 -0.00302 0.16498 0.16277 -2.07407 D85 2.00888 0.00090 -0.00021 0.03205 0.03137 2.04025 D86 -1.28011 0.00168 -0.00431 0.17677 0.17212 -1.10799 D87 1.88402 0.00245 -0.00255 0.19522 0.19294 2.07696 D88 -0.01974 0.00021 -0.00053 0.00258 0.00172 -0.01803 D89 2.97445 0.00099 -0.00462 0.14731 0.14246 3.11692 D90 -0.14460 0.00176 -0.00286 0.16576 0.16328 0.01868 D91 2.08051 -0.00042 -0.00022 -0.00624 -0.00733 2.07318 D92 -0.96749 -0.00059 0.00362 -0.06913 -0.06595 -1.03345 D93 2.19436 -0.00222 0.00188 -0.17176 -0.16929 2.02508 D94 -0.01980 0.00024 -0.00052 0.00284 0.00195 -0.01785 D95 -3.06781 0.00008 0.00332 -0.06005 -0.05667 -3.12448 D96 0.09405 -0.00155 0.00158 -0.16268 -0.16000 -0.06595 D97 -2.03542 -0.00107 0.00059 -0.02173 -0.02130 -2.05672 D98 1.19976 -0.00124 0.00443 -0.08462 -0.07992 1.11984 D99 -1.92156 -0.00287 0.00269 -0.18725 -0.18325 -2.10482 D100 0.02029 -0.00025 0.00054 -0.00296 -0.00203 0.01826 Item Value Threshold Converged? Maximum Force 0.017324 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.387481 0.001800 NO RMS Displacement 0.037414 0.001200 NO Predicted change in Energy=-3.379311D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780631 0.314260 -0.017279 2 6 0 0.746458 0.323766 0.048316 3 6 0 -0.154247 2.737242 -0.019033 4 6 0 -1.312307 1.742038 -0.051327 5 1 0 -1.103598 -0.242354 -0.933692 6 1 0 -1.190641 -0.232298 0.869758 7 1 0 -1.910290 1.910507 -0.983332 8 1 0 -1.990360 1.926326 0.820584 9 6 0 1.289156 1.055405 -1.176887 10 1 0 2.409619 1.062139 -1.140187 11 1 0 0.986847 0.497824 -2.099997 12 6 0 0.752663 2.480082 -1.219987 13 1 0 1.598627 3.216147 -1.212042 14 1 0 0.170707 2.648261 -2.161833 15 1 0 -0.541809 3.788769 -0.048505 16 1 0 1.143379 -0.724490 0.074094 17 6 0 0.626699 2.515207 1.271551 18 1 0 -0.037845 2.720220 2.149520 19 6 0 1.157595 1.063625 1.318223 20 1 0 0.751203 0.531842 2.218554 21 6 0 1.867409 3.378032 1.401691 22 6 0 2.656986 1.240273 1.511285 23 8 0 2.025629 4.600310 1.401076 24 8 0 3.553930 0.397866 1.596948 25 8 0 3.028356 2.596697 1.491095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528527 0.000000 3 C 2.502638 2.576950 0.000000 4 C 1.523938 2.501987 1.527278 0.000000 5 H 1.119795 2.169687 3.258199 2.181729 0.000000 6 H 1.119674 2.176311 3.268368 2.182018 1.805577 7 H 2.181145 3.261956 2.167268 1.120089 2.299571 8 H 2.182708 3.264164 2.175742 1.119797 2.926944 9 C 2.485559 1.526742 2.500523 2.916499 2.732873 10 H 3.463804 2.173439 3.261344 3.937082 3.753270 11 H 2.737771 2.168717 3.263050 3.321329 2.505612 12 C 2.913466 2.501666 1.526731 2.484870 3.307466 13 H 3.938181 3.268113 2.173749 3.463205 4.397809 14 H 3.309338 3.258762 2.169125 2.734009 3.389371 15 H 3.482847 3.698007 1.121063 2.186958 4.165227 16 H 2.188417 1.121183 3.698120 3.482799 2.509382 17 C 2.913045 2.512580 1.524724 2.471344 3.932069 18 H 3.321956 3.282252 2.171741 2.724852 4.406685 19 C 2.470189 1.526135 2.512006 2.904535 3.448144 20 H 2.718971 2.180194 3.269621 3.297727 3.738492 21 C 4.290954 3.523733 2.552677 3.859835 5.233363 22 C 3.874431 2.574952 3.533527 4.295208 4.724202 23 O 5.315736 4.664232 3.199936 4.628284 6.220498 24 O 4.626136 3.207125 4.672756 5.310732 5.339156 25 O 4.689680 3.529148 3.525507 4.685175 5.568918 6 7 8 9 10 6 H 0.000000 7 H 2.922918 0.000000 8 H 2.302526 1.805761 0.000000 9 C 3.463572 3.317397 3.937464 0.000000 10 H 4.321727 4.405218 4.894002 1.121084 0.000000 11 H 3.754195 3.411161 4.408420 1.120009 1.806645 12 C 3.937064 2.733449 3.463344 1.522954 2.182300 13 H 4.899559 3.750933 4.321577 2.183075 2.302743 14 H 4.397890 2.502737 3.753160 2.181339 2.927844 15 H 4.175305 2.504898 2.514421 3.478069 4.163798 16 H 2.514555 4.169683 4.171857 2.180420 2.503974 17 C 3.318577 3.447677 2.720139 2.926554 3.332670 18 H 3.418201 3.738509 2.491717 3.949370 4.422837 19 C 2.719329 3.927631 3.301745 2.498589 2.758867 20 H 2.484738 4.385925 3.378620 3.477431 3.783213 21 C 4.761209 4.702444 4.162633 3.518244 3.481164 22 C 4.169443 5.247126 4.748216 3.021821 2.668937 23 O 5.829305 5.330282 4.859561 4.444619 4.373114 24 O 4.841164 6.229256 5.803282 3.640840 3.040167 25 O 5.117540 5.566316 5.107494 3.538153 3.108272 11 12 13 14 15 11 H 0.000000 12 C 2.181423 0.000000 13 H 2.924383 1.121387 0.000000 14 H 2.300932 1.119835 1.806531 0.000000 15 H 4.168420 2.181900 2.502634 2.504914 0.000000 16 H 2.499045 3.478015 4.170134 4.161840 4.819170 17 C 3.945488 2.494967 2.757570 3.466087 2.174837 18 H 4.903818 3.469315 3.771482 4.316994 2.495413 19 C 3.468935 2.934762 3.351134 3.949153 3.490319 20 H 4.325109 3.952114 4.437635 4.899387 4.173609 21 C 4.618745 2.987000 2.632499 4.013735 2.841848 22 C 4.047462 3.552945 3.527139 4.653580 4.377221 23 O 5.492447 3.603579 2.987746 4.466045 3.058042 24 O 4.501923 4.485292 4.433548 5.535243 5.566041 25 O 4.633462 3.541517 3.120063 4.638179 4.066630 16 17 18 19 20 16 H 0.000000 17 C 3.492349 0.000000 18 H 4.191505 1.120035 0.000000 19 C 2.178397 1.546324 2.205547 0.000000 20 H 2.516124 2.201375 2.327308 1.121848 0.000000 21 C 4.372348 1.516826 2.149873 2.422247 3.164487 22 C 2.866499 2.409355 3.140016 1.522054 2.152699 23 O 5.558124 2.514246 2.890126 3.642593 4.341067 24 O 3.064233 3.627354 4.312715 2.502667 2.873956 25 O 4.073244 2.413047 3.138530 2.424859 3.158837 21 22 23 24 25 21 C 0.000000 22 C 2.281547 0.000000 23 O 1.232476 3.420615 0.000000 24 O 3.429850 1.233490 4.476003 0.000000 25 O 1.402240 1.406489 2.242327 2.263248 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330448 0.778569 -0.630213 2 6 0 -1.053654 1.290331 0.036337 3 6 0 -1.057200 -1.286115 -0.014488 4 6 0 -2.328762 -0.744976 -0.664777 5 1 0 -3.216952 1.153039 -0.057653 6 1 0 -2.402514 1.190992 -1.668666 7 1 0 -3.217652 -1.145851 -0.113620 8 1 0 -2.395497 -1.110929 -1.720983 9 6 0 -0.980670 0.734552 1.456451 10 1 0 -0.049521 1.109783 1.955441 11 1 0 -1.853957 1.116650 2.044492 12 6 0 -0.988307 -0.788100 1.427088 13 1 0 -0.064220 -1.192591 1.916944 14 1 0 -1.869069 -1.183686 1.994362 15 1 0 -1.054851 -2.407002 -0.034219 16 1 0 -1.049167 2.411161 0.064143 17 6 0 0.138929 -0.757556 -0.798506 18 1 0 0.092683 -1.138146 -1.850880 19 6 0 0.135269 0.788634 -0.778432 20 1 0 0.077311 1.188965 -1.824816 21 6 0 1.483767 -1.142086 -0.211726 22 6 0 1.504639 1.139364 -0.214107 23 8 0 1.997913 -2.237111 0.024007 24 8 0 2.009969 2.238875 0.025087 25 8 0 2.224871 -0.010275 0.157118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527733 0.8611665 0.6473768 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 495.4156003973 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.211427802970 A.U. after 13 cycles Convg = 0.9361D-08 -V/T = 0.9957 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000501145 0.000651710 0.000733027 2 6 0.002955580 0.000948320 -0.000397161 3 6 0.001790241 0.000821852 -0.002027857 4 6 -0.000102357 -0.000421709 0.000153911 5 1 0.000083209 0.000003509 -0.000110249 6 1 -0.000221292 -0.000081814 0.000080195 7 1 -0.000077366 -0.000049131 -0.000007918 8 1 -0.000112136 -0.000151165 0.000065588 9 6 0.000060992 0.000025133 -0.000100303 10 1 -0.000004055 0.000100655 0.000047870 11 1 0.000052188 0.000129379 -0.000043621 12 6 0.000062406 -0.000002900 -0.000323551 13 1 -0.000019078 -0.000208080 0.000008719 14 1 0.000055678 -0.000037183 -0.000105702 15 1 -0.000049082 0.000395344 0.000001103 16 1 0.000172134 -0.000093798 0.000429991 17 6 0.002886603 0.000517597 0.004403354 18 1 -0.001002767 0.000879044 0.001435106 19 6 0.004706057 0.007727926 0.008462647 20 1 0.000111489 -0.001632268 -0.000244293 21 6 0.001520297 0.020476054 -0.008821918 22 6 0.013530673 -0.018911501 -0.014058180 23 8 -0.000581400 -0.028173203 0.002203706 24 8 -0.017986140 0.026707421 0.001698576 25 8 -0.008333021 -0.009621190 0.006516961 ------------------------------------------------------------------- Cartesian Forces: Max 0.028173203 RMS 0.006820384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.031200568 RMS 0.003515900 Search for a local minimum. Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 DE= 3.69D-04 DEPred=-3.38D-03 R=-1.09D-01 Trust test=-1.09D-01 RLast= 5.58D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.53417. Iteration 1 RMS(Cart)= 0.01966513 RMS(Int)= 0.00099022 Iteration 2 RMS(Cart)= 0.00101205 RMS(Int)= 0.00045951 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00045950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88850 0.00006 0.00281 0.00000 0.00274 2.89124 R2 2.87983 0.00005 -0.00046 0.00000 -0.00066 2.87917 R3 2.11611 0.00006 0.00071 0.00000 0.00071 2.11682 R4 2.11588 0.00018 0.00035 0.00000 0.00035 2.11622 R5 2.88512 0.00004 0.00125 0.00000 0.00125 2.88638 R6 2.11873 0.00016 0.00139 0.00000 0.00139 2.12012 R7 2.88398 -0.00132 -0.00387 0.00000 -0.00383 2.88015 R8 2.88614 0.00020 0.00267 0.00000 0.00260 2.88874 R9 2.88510 0.00029 0.00152 0.00000 0.00152 2.88663 R10 2.11850 0.00039 -0.00084 0.00000 -0.00084 2.11766 R11 2.88131 0.00044 0.00127 0.00000 0.00135 2.88266 R12 2.11666 0.00004 0.00009 0.00000 0.00009 2.11675 R13 2.11611 0.00009 0.00016 0.00000 0.00016 2.11627 R14 2.11854 0.00000 -0.00016 0.00000 -0.00016 2.11838 R15 2.11651 -0.00004 -0.00004 0.00000 -0.00004 2.11647 R16 2.87797 -0.00048 -0.00014 0.00000 -0.00013 2.87783 R17 2.11911 -0.00015 0.00014 0.00000 0.00014 2.11926 R18 2.11618 0.00005 -0.00039 0.00000 -0.00039 2.11580 R19 2.11656 0.00188 0.00432 0.00000 0.00432 2.12088 R20 2.92213 -0.00044 -0.00236 0.00000 -0.00242 2.91971 R21 2.86639 -0.00678 -0.00841 0.00000 -0.00844 2.85795 R22 2.11999 0.00054 0.00400 0.00000 0.00400 2.12399 R23 2.87627 -0.00803 -0.02137 0.00000 -0.02147 2.85479 R24 4.31150 -0.00306 -0.00036 0.00000 0.00249 4.31399 R25 2.32904 -0.02802 -0.01320 0.00000 -0.01320 2.31584 R26 2.64985 -0.00489 0.00980 0.00000 0.00778 2.65763 R27 2.33096 -0.03120 -0.02067 0.00000 -0.02067 2.31028 R28 2.65788 -0.01164 -0.00518 0.00000 -0.00737 2.65051 A1 1.92164 0.00045 0.00003 0.00000 0.00003 1.92167 A2 1.90324 -0.00017 -0.00038 0.00000 -0.00038 1.90286 A3 1.91228 -0.00006 0.00076 0.00000 0.00077 1.91304 A4 1.92495 -0.00027 0.00011 0.00000 0.00014 1.92509 A5 1.92547 -0.00004 -0.00055 0.00000 -0.00058 1.92489 A6 1.87558 0.00007 0.00003 0.00000 0.00003 1.87561 A7 1.90040 -0.00001 -0.00188 0.00000 -0.00186 1.89854 A8 1.92715 0.00031 -0.00295 0.00000 -0.00303 1.92412 A9 1.88375 -0.00053 -0.00001 0.00000 0.00008 1.88383 A10 1.91841 -0.00013 0.00076 0.00000 0.00081 1.91922 A11 1.91737 0.00072 0.00068 0.00000 0.00062 1.91800 A12 1.91639 -0.00036 0.00333 0.00000 0.00331 1.91970 A13 1.90078 0.00033 -0.00285 0.00000 -0.00284 1.89794 A14 1.92678 0.00035 0.00075 0.00000 0.00067 1.92745 A15 1.88744 -0.00078 0.00034 0.00000 0.00045 1.88789 A16 1.92055 -0.00034 0.00090 0.00000 0.00093 1.92149 A17 1.91457 0.00011 -0.00059 0.00000 -0.00063 1.91394 A18 1.91337 0.00034 0.00140 0.00000 0.00136 1.91473 A19 1.92356 -0.00057 0.00074 0.00000 0.00075 1.92430 A20 1.92385 0.00009 -0.00074 0.00000 -0.00072 1.92313 A21 1.92628 0.00011 -0.00037 0.00000 -0.00039 1.92589 A22 1.90117 0.00013 0.00031 0.00000 0.00031 1.90148 A23 1.91286 0.00037 0.00021 0.00000 0.00020 1.91306 A24 1.87535 -0.00010 -0.00016 0.00000 -0.00016 1.87519 A25 1.90908 -0.00012 0.00063 0.00000 0.00065 1.90973 A26 1.90382 0.00022 -0.00035 0.00000 -0.00034 1.90348 A27 1.92387 0.00001 0.00029 0.00000 0.00024 1.92411 A28 1.87521 0.00002 0.00059 0.00000 0.00058 1.87579 A29 1.92558 -0.00003 -0.00075 0.00000 -0.00071 1.92487 A30 1.92549 -0.00010 -0.00039 0.00000 -0.00040 1.92508 A31 1.92257 0.00005 0.00070 0.00000 0.00066 1.92323 A32 1.90921 0.00015 -0.00140 0.00000 -0.00140 1.90781 A33 1.90455 -0.00005 0.00134 0.00000 0.00135 1.90591 A34 1.92632 -0.00040 -0.00036 0.00000 -0.00031 1.92601 A35 1.92555 0.00023 -0.00066 0.00000 -0.00068 1.92487 A36 1.87488 0.00002 0.00037 0.00000 0.00036 1.87525 A37 1.91023 0.00046 0.01510 0.00000 0.01520 1.92543 A38 1.91569 0.00033 0.00053 0.00000 0.00046 1.91615 A39 1.99187 -0.00118 0.00185 0.00000 0.00150 1.99337 A40 1.93037 0.00052 -0.01013 0.00000 -0.01018 1.92018 A41 1.89014 0.00099 -0.00618 0.00000 -0.00624 1.88390 A42 1.82406 -0.00114 -0.00292 0.00000 -0.00238 1.82168 A43 1.91504 -0.00013 0.00194 0.00000 0.00194 1.91698 A44 1.91815 0.00027 0.01507 0.00000 0.01517 1.93332 A45 2.01219 -0.00289 -0.00304 0.00000 -0.00348 2.00870 A46 1.92286 0.00058 -0.00863 0.00000 -0.00874 1.91412 A47 1.80606 0.00149 0.00621 0.00000 0.00671 1.81277 A48 1.88607 0.00084 -0.01302 0.00000 -0.01304 1.87303 A49 1.32246 0.00045 -0.00149 0.00000 -0.00203 1.32043 A50 2.30378 0.00364 0.02547 0.00000 0.02484 2.32863 A51 1.94521 -0.00364 -0.00816 0.00000 -0.00568 1.93953 A52 2.03347 0.00011 -0.01703 0.00000 -0.01882 2.01464 A53 1.33022 -0.00077 -0.00185 0.00000 -0.00234 1.32788 A54 2.27297 0.00721 0.02641 0.00000 0.02607 2.29904 A55 1.95004 -0.00294 -0.00288 0.00000 -0.00032 1.94972 A56 2.05741 -0.00392 -0.02213 0.00000 -0.02329 2.03412 A57 3.62624 0.00409 0.02398 0.00000 0.02281 3.64906 A58 3.60319 0.00643 0.02456 0.00000 0.02374 3.62692 A59 3.14824 0.00000 0.07518 0.00000 0.07523 3.22347 A60 3.10662 0.00121 -0.03131 0.00000 -0.03124 3.07539 D1 -1.03433 0.00005 -0.00004 0.00000 -0.00008 -1.03441 D2 3.14112 0.00003 0.00202 0.00000 0.00197 -3.14009 D3 1.04630 0.00061 -0.00030 0.00000 -0.00033 1.04597 D4 1.07986 -0.00010 -0.00012 0.00000 -0.00013 1.07973 D5 -1.02788 -0.00012 0.00194 0.00000 0.00192 -1.02596 D6 -3.12270 0.00046 -0.00038 0.00000 -0.00038 -3.12309 D7 3.12823 -0.00014 0.00013 0.00000 0.00013 3.12836 D8 1.02049 -0.00016 0.00220 0.00000 0.00218 1.02267 D9 -1.07433 0.00042 -0.00012 0.00000 -0.00013 -1.07446 D10 0.00677 0.00007 -0.00106 0.00000 -0.00107 0.00570 D11 2.10587 -0.00008 -0.00068 0.00000 -0.00067 2.10520 D12 -2.10849 -0.00008 -0.00157 0.00000 -0.00156 -2.11005 D13 -2.09438 0.00016 -0.00068 0.00000 -0.00070 -2.09508 D14 0.00472 0.00001 -0.00030 0.00000 -0.00030 0.00442 D15 2.07354 0.00000 -0.00119 0.00000 -0.00119 2.07235 D16 2.11951 0.00026 -0.00045 0.00000 -0.00047 2.11905 D17 -2.06457 0.00011 -0.00007 0.00000 -0.00007 -2.06464 D18 0.00425 0.00010 -0.00096 0.00000 -0.00096 0.00329 D19 -3.13595 -0.00026 0.00030 0.00000 0.00034 -3.13561 D20 -1.08951 -0.00018 0.00116 0.00000 0.00121 -1.08830 D21 1.02711 -0.00015 0.00064 0.00000 0.00064 1.02775 D22 -1.02286 0.00003 -0.00403 0.00000 -0.00405 -1.02691 D23 1.02359 0.00011 -0.00317 0.00000 -0.00318 1.02040 D24 3.14021 0.00014 -0.00370 0.00000 -0.00375 3.13646 D25 1.08771 -0.00003 0.00104 0.00000 0.00097 1.08869 D26 3.13416 0.00004 0.00190 0.00000 0.00185 3.13600 D27 -1.03241 0.00008 0.00137 0.00000 0.00128 -1.03113 D28 -1.05420 -0.00026 -0.00011 0.00000 -0.00006 -1.05426 D29 1.06273 0.00055 0.00019 0.00000 0.00011 1.06284 D30 -3.08423 -0.00023 -0.00746 0.00000 -0.00777 -3.09201 D31 1.01561 -0.00016 -0.00201 0.00000 -0.00190 1.01371 D32 3.13254 0.00064 -0.00171 0.00000 -0.00173 3.13081 D33 -1.01442 -0.00014 -0.00936 0.00000 -0.00961 -1.02403 D34 3.12740 -0.00010 0.00152 0.00000 0.00162 3.12902 D35 -1.03886 0.00071 0.00182 0.00000 0.00180 -1.03706 D36 1.09736 -0.00007 -0.00583 0.00000 -0.00609 1.09127 D37 1.02688 -0.00015 0.00126 0.00000 0.00130 1.02818 D38 -1.08583 0.00001 0.00152 0.00000 0.00153 -1.08430 D39 -3.13306 -0.00015 0.00142 0.00000 0.00143 -3.13163 D40 3.13727 -0.00015 0.00102 0.00000 0.00106 3.13833 D41 1.02457 0.00001 0.00128 0.00000 0.00129 1.02586 D42 -1.02266 -0.00015 0.00117 0.00000 0.00119 -1.02147 D43 -1.05272 -0.00001 0.00338 0.00000 0.00340 -1.04932 D44 3.11776 0.00015 0.00364 0.00000 0.00363 3.12139 D45 1.07053 -0.00001 0.00354 0.00000 0.00353 1.07406 D46 -1.03486 -0.00005 -0.00081 0.00000 -0.00082 -1.03568 D47 3.12803 0.00031 0.00009 0.00000 0.00005 3.12807 D48 1.08149 0.00023 -0.00032 0.00000 -0.00037 1.08111 D49 3.13412 -0.00048 -0.00049 0.00000 -0.00043 3.13368 D50 1.01382 -0.00012 0.00041 0.00000 0.00043 1.01425 D51 -1.03272 -0.00020 0.00000 0.00000 0.00001 -1.03270 D52 1.02772 -0.00075 -0.00241 0.00000 -0.00230 1.02541 D53 -1.09258 -0.00039 -0.00151 0.00000 -0.00144 -1.09402 D54 -3.13912 -0.00047 -0.00192 0.00000 -0.00186 -3.14097 D55 -1.08585 -0.00058 -0.00017 0.00000 -0.00015 -1.08599 D56 1.03575 0.00057 -0.00268 0.00000 -0.00273 1.03301 D57 3.07624 -0.00139 -0.00485 0.00000 -0.00449 3.07176 D58 3.12649 -0.00057 0.00339 0.00000 0.00336 3.12986 D59 -1.03510 0.00057 0.00088 0.00000 0.00078 -1.03432 D60 1.00540 -0.00138 -0.00128 0.00000 -0.00097 1.00442 D61 1.01575 -0.00043 0.00178 0.00000 0.00175 1.01750 D62 3.13734 0.00071 -0.00073 0.00000 -0.00084 3.13651 D63 -1.10535 -0.00124 -0.00290 0.00000 -0.00259 -1.10794 D64 0.00657 -0.00016 0.00019 0.00000 0.00020 0.00677 D65 2.11665 -0.00020 -0.00133 0.00000 -0.00131 2.11534 D66 -2.09720 -0.00028 -0.00151 0.00000 -0.00148 -2.09868 D67 -2.10371 0.00000 -0.00030 0.00000 -0.00031 -2.10402 D68 0.00636 -0.00004 -0.00182 0.00000 -0.00182 0.00454 D69 2.07570 -0.00011 -0.00199 0.00000 -0.00199 2.07371 D70 2.11023 0.00006 -0.00031 0.00000 -0.00033 2.10990 D71 -2.06288 0.00002 -0.00184 0.00000 -0.00184 -2.06472 D72 0.00646 -0.00006 -0.00201 0.00000 -0.00201 0.00445 D73 0.01379 -0.00004 0.00125 0.00000 0.00125 0.01504 D74 -2.10030 -0.00065 -0.01316 0.00000 -0.01324 -2.11354 D75 2.17009 -0.00266 0.00237 0.00000 0.00212 2.17221 D76 2.12327 0.00109 0.01386 0.00000 0.01392 2.13720 D77 0.00918 0.00047 -0.00056 0.00000 -0.00057 0.00861 D78 -2.00362 -0.00153 0.01498 0.00000 0.01480 -1.98882 D79 -2.12935 0.00187 0.00050 0.00000 0.00063 -2.12872 D80 2.03974 0.00125 -0.01391 0.00000 -0.01386 2.02588 D81 0.02694 -0.00075 0.00162 0.00000 0.00150 0.02844 D82 -2.11078 0.00155 -0.00065 0.00000 -0.00064 -2.11143 D83 1.02416 0.00156 -0.07583 0.00000 -0.07588 0.94829 D84 -2.07407 -0.00182 -0.08695 0.00000 -0.08732 -2.16139 D85 2.04025 0.00103 -0.01676 0.00000 -0.01660 2.02365 D86 -1.10799 0.00103 -0.09194 0.00000 -0.09183 -1.19982 D87 2.07696 -0.00234 -0.10306 0.00000 -0.10328 1.97368 D88 -0.01803 0.00055 -0.00092 0.00000 -0.00083 -0.01886 D89 3.11692 0.00056 -0.07610 0.00000 -0.07607 3.04085 D90 0.01868 -0.00282 -0.08722 0.00000 -0.08751 -0.06883 D91 2.07318 -0.00021 0.00392 0.00000 0.00411 2.07729 D92 -1.03345 -0.00141 0.03523 0.00000 0.03535 -0.99810 D93 2.02508 0.00342 0.09043 0.00000 0.09044 2.11552 D94 -0.01785 0.00052 -0.00104 0.00000 -0.00095 -0.01881 D95 -3.12448 -0.00069 0.03027 0.00000 0.03029 -3.09419 D96 -0.06595 0.00415 0.08547 0.00000 0.08538 0.01943 D97 -2.05672 -0.00123 0.01138 0.00000 0.01137 -2.04534 D98 1.11984 -0.00244 0.04269 0.00000 0.04261 1.16246 D99 -2.10482 0.00239 0.09789 0.00000 0.09770 -2.00711 D100 0.01826 -0.00050 0.00109 0.00000 0.00099 0.01925 Item Value Threshold Converged? Maximum Force 0.031201 0.000450 NO RMS Force 0.003516 0.000300 NO Maximum Displacement 0.207624 0.001800 NO RMS Displacement 0.019906 0.001200 NO Predicted change in Energy=-1.126108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779594 0.313364 -0.018469 2 6 0 0.748911 0.325940 0.047485 3 6 0 -0.157751 2.739061 -0.019153 4 6 0 -1.314029 1.739728 -0.052958 5 1 0 -1.100967 -0.244321 -0.935251 6 1 0 -1.189560 -0.233561 0.868594 7 1 0 -1.911468 1.906214 -0.985726 8 1 0 -1.993889 1.921960 0.818083 9 6 0 1.287969 1.059024 -1.179286 10 1 0 2.408398 1.069109 -1.144983 11 1 0 0.984739 0.500657 -2.101591 12 6 0 0.748182 2.482395 -1.221974 13 1 0 1.592728 3.220203 -1.214273 14 1 0 0.165839 2.648654 -2.163678 15 1 0 -0.547398 3.789365 -0.047829 16 1 0 1.145092 -0.723427 0.071406 17 6 0 0.625964 2.516219 1.270459 18 1 0 -0.026407 2.713878 2.162058 19 6 0 1.157913 1.066331 1.315336 20 1 0 0.758919 0.545005 2.227652 21 6 0 1.864335 3.374664 1.399875 22 6 0 2.647012 1.232881 1.507779 23 8 0 2.062415 4.582401 1.336909 24 8 0 3.556015 0.417520 1.567163 25 8 0 3.010168 2.584431 1.600965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529978 0.000000 3 C 2.504135 2.578688 0.000000 4 C 1.523589 2.502920 1.528656 0.000000 5 H 1.120171 2.170948 3.260286 2.181809 0.000000 6 H 1.119858 2.178286 3.269435 2.181426 1.806052 7 H 2.180343 3.262270 2.168737 1.120137 2.298753 8 H 2.182181 3.265586 2.177160 1.119880 2.926477 9 C 2.485623 1.527404 2.501707 2.915882 2.732266 10 H 3.464603 2.174437 3.262109 3.936841 3.752963 11 H 2.736301 2.169024 3.263783 3.319115 2.503100 12 C 2.913283 2.502364 1.527537 2.484123 3.307045 13 H 3.937965 3.268152 2.173473 3.462613 4.397360 14 H 3.308979 3.259481 2.170685 2.733367 3.388678 15 H 3.483871 3.699299 1.120618 2.188323 4.167083 16 H 2.188020 1.121919 3.700598 3.482797 2.507525 17 C 2.913674 2.511594 1.525440 2.473447 3.932942 18 H 3.329332 3.282497 2.185307 2.741027 4.415761 19 C 2.469803 1.524109 2.511943 2.904512 3.447534 20 H 2.732350 2.191168 3.271437 3.305398 3.753154 21 C 4.286446 3.516796 2.550778 3.858204 5.229043 22 C 3.862197 2.560818 3.530835 4.287498 4.711461 23 O 5.304596 4.637389 3.188408 4.627407 6.202173 24 O 4.617638 3.193375 4.658112 5.300034 5.328001 25 O 4.705592 3.553501 3.561517 4.706130 5.597826 6 7 8 9 10 6 H 0.000000 7 H 2.922035 0.000000 8 H 2.301253 1.805760 0.000000 9 C 3.464497 3.315357 3.937605 0.000000 10 H 4.323973 4.403108 4.895010 1.121000 0.000000 11 H 3.753485 3.407163 4.406452 1.119986 1.806943 12 C 3.937224 2.731582 3.463362 1.522884 2.181656 13 H 4.899790 3.749425 4.322005 2.182841 2.301592 14 H 4.397607 2.500799 3.752787 2.180625 2.926052 15 H 4.175660 2.507308 2.515818 3.479012 4.164165 16 H 2.515170 4.168345 4.172386 2.182150 2.507734 17 C 3.319475 3.449788 2.724228 2.926247 3.332500 18 H 3.422480 3.756902 2.510854 3.953568 4.423806 19 C 2.720281 3.927008 3.303516 2.498021 2.759871 20 H 2.499955 4.394275 3.385386 3.485877 3.790795 21 C 4.756872 4.701503 4.163500 3.513754 3.476765 22 C 4.156717 5.239340 4.742201 3.016214 2.668502 23 O 5.829936 5.324318 4.878599 4.398317 4.315405 24 O 4.840702 6.215048 5.798784 3.619192 3.016178 25 O 5.110299 5.601201 5.108068 3.608688 3.193518 11 12 13 14 15 11 H 0.000000 12 C 2.181048 0.000000 13 H 2.924537 1.121462 0.000000 14 H 2.299640 1.119631 1.806669 0.000000 15 H 4.169050 2.182960 2.502933 2.507338 0.000000 16 H 2.499202 3.479607 4.171998 4.162387 4.821206 17 C 3.944861 2.495656 2.757556 3.467355 2.176134 18 H 4.909120 3.479259 3.778567 4.330497 2.512310 19 C 3.467761 2.934460 3.350694 3.948607 3.490160 20 H 4.335355 3.956452 4.438329 4.905187 4.172547 21 C 4.614529 2.985973 2.632755 4.013838 2.843287 22 C 4.040651 3.552237 3.531364 4.651906 4.377189 23 O 5.444750 3.561617 2.929969 4.426115 3.059008 24 O 4.480863 4.463958 4.409752 5.512752 5.551174 25 O 4.706739 3.618836 3.215417 4.718779 4.102031 16 17 18 19 20 16 H 0.000000 17 C 3.493212 0.000000 18 H 4.190263 1.122321 0.000000 19 C 2.179624 1.545044 2.198627 0.000000 20 H 2.531294 2.195354 2.307606 1.123965 0.000000 21 C 4.367665 1.512363 2.143004 2.415488 3.148671 22 C 2.854133 2.405808 3.125476 1.510691 2.134545 23 O 5.531256 2.517323 2.921545 3.630612 4.335100 24 O 3.058039 3.616320 4.296616 2.497052 2.876846 25 O 4.093896 2.407969 3.090690 2.411858 3.101631 21 22 23 24 25 21 C 0.000000 22 C 2.282863 0.000000 23 O 1.225491 3.404444 0.000000 24 O 3.410934 1.222549 4.430586 0.000000 25 O 1.406356 1.402588 2.227072 2.234859 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326180 0.793322 -0.627245 2 6 0 -1.046482 1.292081 0.046881 3 6 0 -1.064902 -1.285442 -0.028400 4 6 0 -2.333457 -0.729492 -0.675298 5 1 0 -3.211611 1.168233 -0.052582 6 1 0 -2.394425 1.214812 -1.662508 7 1 0 -3.225682 -1.129219 -0.128617 8 1 0 -2.401940 -1.085288 -1.734944 9 6 0 -0.982061 0.721853 1.462386 10 1 0 -0.050638 1.085969 1.968857 11 1 0 -1.855657 1.103166 2.050431 12 6 0 -0.998650 -0.800309 1.418537 13 1 0 -0.077982 -1.214624 1.906789 14 1 0 -1.883055 -1.195237 1.980171 15 1 0 -1.068712 -2.405633 -0.059076 16 1 0 -1.039400 2.413333 0.084929 17 6 0 0.136546 -0.753743 -0.803503 18 1 0 0.105328 -1.113964 -1.865987 19 6 0 0.139574 0.790903 -0.768595 20 1 0 0.100633 1.193126 -1.817403 21 6 0 1.474943 -1.145146 -0.218064 22 6 0 1.497311 1.137565 -0.204181 23 8 0 1.981440 -2.220166 0.081306 24 8 0 2.011882 2.210314 0.076983 25 8 0 2.259589 -0.010676 0.056065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2633864 0.8593532 0.6488964 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 495.7862597116 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.212906495884 A.U. after 13 cycles Convg = 0.6031D-08 -V/T = 0.9957 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001137010 0.000444204 0.000556538 2 6 0.000158531 -0.000125383 -0.001171693 3 6 0.001063461 -0.000694377 -0.001359726 4 6 0.000302597 0.000281707 0.000383824 5 1 0.000144239 0.000130248 0.000119316 6 1 -0.000004435 -0.000049761 -0.000039217 7 1 -0.000009901 0.000068151 0.000033569 8 1 0.000007197 -0.000073168 0.000027718 9 6 -0.000034329 -0.000077458 0.000396001 10 1 0.000008558 -0.000061215 0.000035151 11 1 0.000093809 0.000074994 -0.000012728 12 6 0.000173218 0.000273466 0.000355751 13 1 -0.000060921 -0.000157300 -0.000103001 14 1 -0.000097059 0.000067443 -0.000057695 15 1 -0.000047320 0.000443028 0.000037255 16 1 0.000259881 0.000507495 0.000515831 17 6 0.000120906 0.001404726 0.003124904 18 1 -0.001413160 0.001335239 -0.000587993 19 6 -0.000410044 0.003815327 0.006812587 20 1 -0.000678847 -0.002444149 -0.001801296 21 6 0.006899544 0.008440873 -0.004907310 22 6 0.006231501 -0.003305349 -0.006488213 23 8 -0.002396633 -0.012937451 0.003071773 24 8 -0.002265568 0.006211216 0.002323481 25 8 -0.009182237 -0.003572506 -0.001264829 ------------------------------------------------------------------- Cartesian Forces: Max 0.012937451 RMS 0.002966816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013295223 RMS 0.001452279 Search for a local minimum. Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 8 ITU= 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00382 0.00413 0.00520 0.00666 0.00711 Eigenvalues --- 0.02011 0.02147 0.02448 0.02697 0.03025 Eigenvalues --- 0.03147 0.03781 0.04139 0.04248 0.04361 Eigenvalues --- 0.04539 0.04604 0.04634 0.04870 0.04961 Eigenvalues --- 0.05135 0.05231 0.05456 0.05753 0.06520 Eigenvalues --- 0.07454 0.07645 0.07937 0.07952 0.07959 Eigenvalues --- 0.07961 0.08068 0.08683 0.08942 0.09836 Eigenvalues --- 0.10913 0.11463 0.12728 0.15525 0.16726 Eigenvalues --- 0.17259 0.19079 0.22863 0.24970 0.25718 Eigenvalues --- 0.26001 0.27254 0.27582 0.28475 0.29251 Eigenvalues --- 0.29737 0.29832 0.29954 0.31444 0.31462 Eigenvalues --- 0.31578 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31584 0.37088 0.37232 Eigenvalues --- 0.40972 0.61228 0.89178 1.05295 RFO step: Lambda=-3.08841220D-03 EMin= 3.82362098D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.02576245 RMS(Int)= 0.00231244 Iteration 2 RMS(Cart)= 0.00242956 RMS(Int)= 0.00060852 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.00060831 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89124 -0.00089 0.00000 -0.00772 -0.00775 2.88349 R2 2.87917 0.00043 0.00000 -0.00002 -0.00013 2.87904 R3 2.11682 -0.00020 0.00000 -0.00158 -0.00158 2.11524 R4 2.11622 -0.00001 0.00000 -0.00042 -0.00042 2.11580 R5 2.88638 -0.00027 0.00000 -0.00317 -0.00315 2.88322 R6 2.12012 -0.00037 0.00000 -0.00291 -0.00291 2.11721 R7 2.88015 -0.00102 0.00000 -0.00377 -0.00379 2.87636 R8 2.88874 -0.00054 0.00000 -0.00537 -0.00542 2.88332 R9 2.88663 -0.00018 0.00000 -0.00260 -0.00254 2.88409 R10 2.11766 0.00043 0.00000 0.00212 0.00212 2.11979 R11 2.88266 -0.00063 0.00000 -0.00470 -0.00467 2.87800 R12 2.11675 -0.00001 0.00000 -0.00020 -0.00020 2.11655 R13 2.11627 0.00001 0.00000 -0.00018 -0.00018 2.11609 R14 2.11838 0.00001 0.00000 0.00006 0.00006 2.11844 R15 2.11647 -0.00005 0.00000 -0.00035 -0.00035 2.11612 R16 2.87783 0.00010 0.00000 -0.00096 -0.00086 2.87698 R17 2.11926 -0.00015 0.00000 -0.00075 -0.00075 2.11850 R18 2.11580 0.00011 0.00000 0.00058 0.00058 2.11637 R19 2.12088 0.00059 0.00000 0.00319 0.00318 2.12406 R20 2.91971 0.00100 0.00000 0.01928 0.01970 2.93941 R21 2.85795 -0.00265 0.00000 -0.00469 -0.00465 2.85330 R22 2.12399 -0.00009 0.00000 0.00132 0.00131 2.12530 R23 2.85479 -0.00003 0.00001 0.01738 0.01755 2.87234 R24 4.31399 -0.00030 0.00000 0.03567 0.03686 4.35085 R25 2.31584 -0.01330 0.00000 -0.02258 -0.02258 2.29326 R26 2.65763 -0.00633 0.00000 -0.00669 -0.00792 2.64971 R27 2.31028 -0.00571 0.00001 0.00136 0.00137 2.31165 R28 2.65051 -0.00648 0.00000 -0.02261 -0.02404 2.62647 A1 1.92167 0.00039 0.00000 0.00257 0.00261 1.92428 A2 1.90286 -0.00015 0.00000 -0.00246 -0.00248 1.90037 A3 1.91304 -0.00013 0.00000 -0.00044 -0.00045 1.91259 A4 1.92509 -0.00024 0.00000 -0.00141 -0.00139 1.92370 A5 1.92489 0.00005 0.00000 0.00160 0.00156 1.92645 A6 1.87561 0.00007 0.00000 0.00002 0.00003 1.87564 A7 1.89854 0.00005 0.00000 0.00497 0.00494 1.90348 A8 1.92412 0.00042 0.00000 0.00707 0.00698 1.93110 A9 1.88383 -0.00048 0.00000 -0.00261 -0.00250 1.88134 A10 1.91922 -0.00004 0.00000 0.00019 0.00022 1.91943 A11 1.91800 0.00033 0.00000 0.00048 0.00041 1.91841 A12 1.91970 -0.00028 0.00000 -0.00997 -0.00999 1.90972 A13 1.89794 0.00024 0.00000 0.00613 0.00609 1.90403 A14 1.92745 0.00029 0.00000 0.00135 0.00129 1.92874 A15 1.88789 -0.00062 0.00000 -0.00726 -0.00716 1.88073 A16 1.92149 -0.00017 0.00000 -0.00099 -0.00094 1.92055 A17 1.91394 0.00014 0.00000 0.00278 0.00276 1.91670 A18 1.91473 0.00012 0.00000 -0.00202 -0.00208 1.91265 A19 1.92430 -0.00022 0.00000 -0.00128 -0.00126 1.92304 A20 1.92313 0.00001 0.00000 0.00153 0.00152 1.92465 A21 1.92589 0.00012 0.00000 -0.00015 -0.00016 1.92573 A22 1.90148 0.00000 0.00000 -0.00085 -0.00085 1.90063 A23 1.91306 0.00014 0.00000 0.00036 0.00034 1.91340 A24 1.87519 -0.00004 0.00000 0.00044 0.00045 1.87563 A25 1.90973 -0.00012 0.00000 -0.00159 -0.00158 1.90815 A26 1.90348 0.00005 0.00000 0.00074 0.00076 1.90423 A27 1.92411 0.00014 0.00000 0.00083 0.00079 1.92490 A28 1.87579 0.00000 0.00000 -0.00093 -0.00093 1.87486 A29 1.92487 0.00001 0.00000 0.00102 0.00108 1.92595 A30 1.92508 -0.00008 0.00000 -0.00013 -0.00017 1.92491 A31 1.92323 0.00003 0.00000 -0.00012 -0.00011 1.92312 A32 1.90781 0.00011 0.00000 0.00235 0.00235 1.91016 A33 1.90591 -0.00009 0.00000 -0.00232 -0.00232 1.90358 A34 1.92601 -0.00014 0.00000 -0.00014 -0.00010 1.92591 A35 1.92487 0.00011 0.00000 0.00074 0.00069 1.92556 A36 1.87525 -0.00001 0.00000 -0.00052 -0.00052 1.87473 A37 1.92543 -0.00018 0.00000 -0.00881 -0.00868 1.91675 A38 1.91615 0.00020 0.00000 -0.00052 -0.00068 1.91546 A39 1.99337 -0.00058 0.00000 -0.01765 -0.01784 1.97553 A40 1.92018 0.00048 0.00000 0.01977 0.01971 1.93990 A41 1.88390 0.00075 0.00000 0.01157 0.01129 1.89520 A42 1.82168 -0.00065 0.00000 -0.00237 -0.00217 1.81950 A43 1.91698 -0.00021 0.00000 -0.00585 -0.00585 1.91113 A44 1.93332 -0.00061 0.00000 -0.02713 -0.02669 1.90663 A45 2.00870 -0.00128 0.00000 -0.03253 -0.03283 1.97587 A46 1.91412 0.00074 0.00000 0.03204 0.03147 1.94559 A47 1.81277 0.00043 0.00000 0.00763 0.00746 1.82022 A48 1.87303 0.00109 0.00000 0.03166 0.03078 1.90381 A49 1.32043 0.00107 0.00000 0.00609 0.00578 1.32621 A50 2.32863 0.00051 -0.00001 0.01222 0.01000 2.33862 A51 1.93953 -0.00227 0.00000 -0.01389 -0.01588 1.92365 A52 2.01464 0.00178 0.00000 0.00538 0.00060 2.01524 A53 1.32788 -0.00083 0.00000 -0.01063 -0.01064 1.31724 A54 2.29904 0.00430 -0.00001 0.04553 0.04371 2.34276 A55 1.94972 -0.00414 0.00000 -0.02729 -0.02890 1.92081 A56 2.03412 -0.00013 0.00001 -0.01526 -0.01890 2.01522 A57 3.64906 0.00158 -0.00001 0.01831 0.01577 3.66483 A58 3.62692 0.00347 -0.00001 0.03490 0.03307 3.66000 A59 3.22347 -0.00048 -0.00002 -0.17361 -0.17345 3.05002 A60 3.07539 0.00065 0.00001 0.14497 0.14485 3.22024 D1 -1.03441 0.00026 0.00000 0.00506 0.00506 -1.02934 D2 -3.14009 0.00002 0.00000 -0.00264 -0.00271 3.14039 D3 1.04597 0.00041 0.00000 0.00694 0.00690 1.05286 D4 1.07973 0.00011 0.00000 0.00336 0.00339 1.08312 D5 -1.02596 -0.00013 0.00000 -0.00434 -0.00438 -1.03034 D6 -3.12309 0.00025 0.00000 0.00524 0.00523 -3.11786 D7 3.12836 0.00002 0.00000 0.00171 0.00173 3.13009 D8 1.02267 -0.00021 0.00000 -0.00599 -0.00604 1.01663 D9 -1.07446 0.00017 0.00000 0.00359 0.00357 -1.07089 D10 0.00570 0.00004 0.00000 -0.00078 -0.00080 0.00490 D11 2.10520 -0.00010 0.00000 -0.00168 -0.00168 2.10351 D12 -2.11005 -0.00007 0.00000 -0.00028 -0.00029 -2.11034 D13 -2.09508 0.00013 0.00000 0.00153 0.00151 -2.09357 D14 0.00442 -0.00001 0.00000 0.00063 0.00062 0.00504 D15 2.07235 0.00002 0.00000 0.00203 0.00202 2.07437 D16 2.11905 0.00016 0.00000 0.00139 0.00137 2.12042 D17 -2.06464 0.00002 0.00000 0.00048 0.00049 -2.06416 D18 0.00329 0.00005 0.00000 0.00188 0.00188 0.00518 D19 -3.13561 -0.00027 0.00000 -0.00352 -0.00350 -3.13911 D20 -1.08830 -0.00032 0.00000 -0.00512 -0.00509 -1.09339 D21 1.02775 -0.00029 0.00000 -0.00429 -0.00432 1.02343 D22 -1.02691 0.00025 0.00000 0.00839 0.00836 -1.01855 D23 1.02040 0.00021 0.00000 0.00679 0.00677 1.02717 D24 3.13646 0.00023 0.00000 0.00762 0.00753 -3.13920 D25 1.08869 0.00009 0.00000 -0.00358 -0.00364 1.08505 D26 3.13600 0.00005 0.00000 -0.00518 -0.00523 3.13077 D27 -1.03113 0.00007 0.00000 -0.00435 -0.00446 -1.03559 D28 -1.05426 -0.00012 0.00000 0.00262 0.00276 -1.05151 D29 1.06284 0.00028 0.00000 0.02119 0.02089 1.08373 D30 -3.09201 0.00031 0.00000 0.01783 0.01770 -3.07430 D31 1.01371 -0.00015 0.00000 0.00735 0.00747 1.02118 D32 3.13081 0.00024 0.00000 0.02592 0.02561 -3.12676 D33 -1.02403 0.00027 0.00000 0.02256 0.02242 -1.00161 D34 3.12902 -0.00017 0.00000 0.00148 0.00163 3.13065 D35 -1.03706 0.00022 0.00000 0.02004 0.01976 -1.01730 D36 1.09127 0.00025 0.00000 0.01669 0.01658 1.10785 D37 1.02818 -0.00024 0.00000 -0.00360 -0.00360 1.02457 D38 -1.08430 -0.00011 0.00000 -0.00414 -0.00416 -1.08846 D39 -3.13163 -0.00014 0.00000 -0.00438 -0.00440 -3.13603 D40 3.13833 -0.00011 0.00000 -0.00008 -0.00005 3.13828 D41 1.02586 0.00002 0.00000 -0.00062 -0.00061 1.02525 D42 -1.02147 -0.00002 0.00000 -0.00086 -0.00085 -1.02232 D43 -1.04932 -0.00019 0.00000 -0.00624 -0.00624 -1.05556 D44 3.12139 -0.00006 0.00000 -0.00679 -0.00679 3.11460 D45 1.07406 -0.00009 0.00000 -0.00703 -0.00703 1.06703 D46 -1.03568 0.00020 0.00000 0.00475 0.00478 -1.03091 D47 3.12807 0.00030 0.00000 0.00348 0.00345 3.13152 D48 1.08111 0.00030 0.00000 0.00410 0.00407 1.08518 D49 3.13368 -0.00020 0.00000 -0.00018 -0.00010 3.13358 D50 1.01425 -0.00010 0.00000 -0.00145 -0.00143 1.01282 D51 -1.03270 -0.00010 0.00000 -0.00083 -0.00081 -1.03351 D52 1.02541 -0.00032 0.00000 0.00118 0.00130 1.02672 D53 -1.09402 -0.00023 0.00000 -0.00009 -0.00003 -1.09404 D54 -3.14097 -0.00023 0.00000 0.00053 0.00059 -3.14038 D55 -1.08599 -0.00026 0.00000 -0.00780 -0.00773 -1.09373 D56 1.03301 0.00035 0.00000 0.01083 0.01077 1.04378 D57 3.07176 -0.00069 0.00000 -0.00366 -0.00346 3.06829 D58 3.12986 -0.00026 0.00000 -0.01252 -0.01243 3.11742 D59 -1.03432 0.00034 0.00000 0.00611 0.00607 -1.02825 D60 1.00442 -0.00070 0.00000 -0.00837 -0.00817 0.99625 D61 1.01750 -0.00022 0.00000 -0.01177 -0.01171 1.00579 D62 3.13651 0.00039 0.00000 0.00686 0.00679 -3.13988 D63 -1.10794 -0.00065 0.00000 -0.00763 -0.00744 -1.11538 D64 0.00677 -0.00008 0.00000 -0.00137 -0.00137 0.00540 D65 2.11534 -0.00002 0.00000 0.00140 0.00143 2.11676 D66 -2.09868 -0.00005 0.00000 0.00112 0.00115 -2.09753 D67 -2.10402 -0.00002 0.00000 -0.00059 -0.00062 -2.10464 D68 0.00454 0.00003 0.00000 0.00218 0.00218 0.00673 D69 2.07371 0.00000 0.00000 0.00190 0.00191 2.07562 D70 2.10990 0.00002 0.00000 0.00000 -0.00003 2.10987 D71 -2.06472 0.00008 0.00000 0.00277 0.00277 -2.06195 D72 0.00445 0.00004 0.00000 0.00250 0.00249 0.00694 D73 0.01504 -0.00008 0.00000 -0.00893 -0.00897 0.00608 D74 -2.11354 0.00033 0.00000 0.00783 0.00782 -2.10572 D75 2.17221 -0.00146 0.00000 -0.04623 -0.04659 2.12562 D76 2.13720 0.00013 0.00000 -0.00745 -0.00741 2.12979 D77 0.00861 0.00054 0.00000 0.00931 0.00938 0.01799 D78 -1.98882 -0.00125 0.00000 -0.04475 -0.04503 -2.03385 D79 -2.12872 0.00088 0.00000 0.01378 0.01383 -2.11489 D80 2.02588 0.00129 0.00000 0.03054 0.03062 2.05650 D81 0.02844 -0.00050 0.00000 -0.02352 -0.02379 0.00466 D82 -2.11143 0.00084 0.00000 0.02770 0.02771 -2.08371 D83 0.94829 0.00132 0.00002 0.20131 0.20117 1.14945 D84 -2.16139 0.00031 0.00002 0.04617 0.04608 -2.11532 D85 2.02365 0.00090 0.00000 0.04240 0.04258 2.06623 D86 -1.19982 0.00138 0.00003 0.21601 0.21603 -0.98379 D87 1.97368 0.00037 0.00003 0.06086 0.06095 2.03463 D88 -0.01886 0.00034 0.00000 0.01570 0.01579 -0.00307 D89 3.04085 0.00082 0.00002 0.18931 0.18924 -3.05309 D90 -0.06883 -0.00019 0.00003 0.03416 0.03416 -0.03467 D91 2.07729 -0.00034 0.00000 -0.00444 -0.00431 2.07298 D92 -0.99810 -0.00099 -0.00001 -0.14941 -0.14916 -1.14726 D93 2.11552 0.00044 -0.00003 -0.01259 -0.01260 2.10292 D94 -0.01881 0.00034 0.00000 0.01568 0.01575 -0.00306 D95 -3.09419 -0.00031 -0.00001 -0.12930 -0.12910 3.05989 D96 0.01943 0.00112 -0.00002 0.00753 0.00746 0.02689 D97 -2.04534 -0.00117 0.00000 -0.03769 -0.03813 -2.08348 D98 1.16246 -0.00182 -0.00001 -0.18267 -0.18298 0.97947 D99 -2.00711 -0.00039 -0.00003 -0.04584 -0.04642 -2.05353 D100 0.01925 -0.00033 0.00000 -0.01596 -0.01610 0.00315 Item Value Threshold Converged? Maximum Force 0.013295 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.237007 0.001800 NO RMS Displacement 0.026256 0.001200 NO Predicted change in Energy=-1.956567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780753 0.318803 -0.010161 2 6 0 0.743915 0.325610 0.050220 3 6 0 -0.156454 2.740183 -0.027464 4 6 0 -1.313284 1.745612 -0.051931 5 1 0 -1.104646 -0.241901 -0.923188 6 1 0 -1.189159 -0.223850 0.879957 7 1 0 -1.912564 1.909072 -0.983927 8 1 0 -1.989957 1.934122 0.820134 9 6 0 1.287890 1.053100 -1.175634 10 1 0 2.408246 1.058466 -1.137115 11 1 0 0.986798 0.493363 -2.097584 12 6 0 0.753027 2.477640 -1.224619 13 1 0 1.599751 3.212350 -1.218249 14 1 0 0.172791 2.643101 -2.168126 15 1 0 -0.542431 3.792878 -0.061521 16 1 0 1.142625 -0.720926 0.082445 17 6 0 0.616826 2.521523 1.266238 18 1 0 -0.045663 2.739365 2.147738 19 6 0 1.155967 1.063334 1.316226 20 1 0 0.762712 0.509476 2.212582 21 6 0 1.854949 3.379350 1.371089 22 6 0 2.661222 1.224316 1.452673 23 8 0 2.047396 4.574057 1.462328 24 8 0 3.591869 0.446050 1.609510 25 8 0 2.992465 2.572602 1.516974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525879 0.000000 3 C 2.500626 2.578151 0.000000 4 C 1.523521 2.501781 1.525787 0.000000 5 H 1.119336 2.164894 3.254875 2.180097 0.000000 6 H 1.119633 2.174200 3.267321 2.182339 1.805215 7 H 2.181323 3.260934 2.165523 1.120032 2.298500 8 H 2.181930 3.264067 2.174831 1.119785 2.925409 9 C 2.485318 1.525735 2.500135 2.916915 2.732212 10 H 3.462202 2.171828 3.261469 3.936951 3.751950 11 H 2.740811 2.167993 3.261996 3.323131 2.508776 12 C 2.913412 2.501306 1.526192 2.486102 3.307221 13 H 3.936863 3.267222 2.173745 3.463726 4.396894 14 H 3.311861 3.258528 2.168009 2.737187 3.391895 15 H 3.482619 3.699881 1.121742 2.187603 4.163891 16 H 2.188377 1.120377 3.698507 3.483296 2.508184 17 C 2.904203 2.513342 1.522970 2.462708 3.923462 18 H 3.325057 3.293817 2.178022 2.726344 4.409078 19 C 2.462623 1.522102 2.517891 2.904231 3.439328 20 H 2.712789 2.170246 3.292222 3.311466 3.726210 21 C 4.268691 3.507765 2.531842 3.838201 5.209257 22 C 3.847990 2.539805 3.525330 4.281621 4.687885 23 O 5.317314 4.662876 3.231026 4.646208 6.230529 24 O 4.664692 3.249112 4.689632 5.339454 5.380063 25 O 4.652841 3.500903 3.511277 4.656700 5.537340 6 7 8 9 10 6 H 0.000000 7 H 2.923480 0.000000 8 H 2.302542 1.805894 0.000000 9 C 3.462922 3.318485 3.937458 0.000000 10 H 4.319055 4.406403 4.893034 1.121031 0.000000 11 H 3.756985 3.413321 4.410208 1.119800 1.806199 12 C 3.936925 2.736161 3.464158 1.522430 2.182077 13 H 4.897751 3.753638 4.321444 2.182072 2.302056 14 H 4.400584 2.507954 3.756306 2.180961 2.927680 15 H 4.175972 2.505359 2.515477 3.478176 4.164181 16 H 2.514026 4.169917 4.172113 2.179686 2.501072 17 C 3.308756 3.440370 2.709126 2.927342 3.335540 18 H 3.419868 3.739255 2.488218 3.958113 4.431405 19 C 2.710496 3.927067 3.301699 2.495371 2.754471 20 H 2.474562 4.397003 3.397898 3.471505 3.772220 21 C 4.742452 4.679954 4.144338 3.495539 3.461752 22 C 4.153387 5.227372 4.747356 2.970413 2.607395 23 O 5.816731 5.363543 4.866404 4.464620 4.387105 24 O 4.882545 6.258204 5.830459 3.665222 3.052862 25 O 5.070692 5.545637 5.071270 3.530525 3.110966 11 12 13 14 15 11 H 0.000000 12 C 2.180383 0.000000 13 H 2.922641 1.121063 0.000000 14 H 2.299773 1.119936 1.806247 0.000000 15 H 4.167840 2.181939 2.502794 2.504259 0.000000 16 H 2.500261 3.477215 4.167904 4.162010 4.820224 17 C 3.945327 2.494964 2.759720 3.465084 2.173284 18 H 4.912561 3.475514 3.776370 4.322462 2.497498 19 C 3.465196 2.935731 3.352429 3.950065 3.497593 20 H 4.316017 3.960822 4.447107 4.908255 4.201865 21 C 4.595029 2.960576 2.607236 3.987199 2.823262 22 C 3.992782 3.518511 3.494684 4.616863 4.376492 23 O 5.518143 3.645551 3.039757 4.519174 3.104764 24 O 4.531134 4.496517 4.429127 5.548663 5.575485 25 O 4.627198 3.541248 3.135343 4.640635 4.059091 16 17 18 19 20 16 H 0.000000 17 C 3.491605 0.000000 18 H 4.201318 1.124006 0.000000 19 C 2.169326 1.555470 2.223602 0.000000 20 H 2.489117 2.228269 2.372779 1.124660 0.000000 21 C 4.356635 1.509904 2.150602 2.419818 3.183908 22 C 2.822699 2.428386 3.178949 1.519976 2.166286 23 O 5.546127 2.509557 2.866492 3.625075 4.328292 24 O 3.113287 3.643666 4.333661 2.529955 2.893414 25 O 4.040682 2.389381 3.107394 2.385565 3.116434 21 22 23 24 25 21 C 0.000000 22 C 2.302369 0.000000 23 O 1.213542 3.405530 0.000000 24 O 3.417306 1.223274 4.409931 0.000000 25 O 1.402166 1.389867 2.214038 2.211350 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319236 0.783149 -0.650976 2 6 0 -1.045850 1.295640 0.015469 3 6 0 -1.073070 -1.282356 0.007726 4 6 0 -2.333685 -0.740280 -0.659380 5 1 0 -3.204831 1.175342 -0.089888 6 1 0 -2.381307 1.179384 -1.696310 7 1 0 -3.229674 -1.122961 -0.106903 8 1 0 -2.397745 -1.123060 -1.709758 9 6 0 -0.981527 0.762343 1.443518 10 1 0 -0.048583 1.138427 1.938378 11 1 0 -1.852644 1.161115 2.023249 12 6 0 -1.002122 -0.759944 1.439967 13 1 0 -0.083028 -1.163372 1.939261 14 1 0 -1.887647 -1.138363 2.011720 15 1 0 -1.079686 -2.404079 0.007604 16 1 0 -1.027868 2.415839 0.024070 17 6 0 0.125487 -0.778777 -0.785563 18 1 0 0.086658 -1.184065 -1.833238 19 6 0 0.139689 0.776629 -0.785730 20 1 0 0.089570 1.188711 -1.830975 21 6 0 1.449689 -1.162479 -0.169876 22 6 0 1.482193 1.139659 -0.172363 23 8 0 2.019494 -2.218058 0.013863 24 8 0 2.077317 2.191493 0.017033 25 8 0 2.199111 -0.013987 0.122359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662023 0.8586909 0.6488022 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.1178831600 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.212708939402 A.U. after 13 cycles Convg = 0.6654D-08 -V/T = 0.9957 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001334000 -0.000554896 -0.000744680 2 6 -0.000010658 0.000197643 -0.001839639 3 6 -0.000317834 -0.000116845 -0.001312765 4 6 -0.001311066 -0.000566725 -0.000931655 5 1 -0.000500888 -0.000293956 -0.000437026 6 1 -0.000331740 -0.000039338 0.000167864 7 1 -0.000298568 -0.000261675 -0.000054277 8 1 -0.000177046 -0.000082641 0.000069337 9 6 0.000192315 -0.000139216 -0.000948915 10 1 0.000193303 0.000164251 -0.000153441 11 1 0.000012406 0.000013402 -0.000213036 12 6 -0.000270356 0.000092363 -0.000577436 13 1 0.000113978 -0.000027463 -0.000043642 14 1 0.000090045 -0.000046703 -0.000144474 15 1 -0.000092254 -0.000017404 -0.000121302 16 1 -0.000037051 -0.001095583 -0.000289383 17 6 0.002313470 -0.004213870 0.001241460 18 1 0.001173138 -0.000617598 -0.000765259 19 6 0.003503276 0.002611364 0.001253165 20 1 0.001716570 0.002336865 -0.000648805 21 6 -0.000597715 -0.017932998 0.009120409 22 6 -0.006165888 -0.003155095 0.008295262 23 8 0.001750653 0.012486110 -0.002903289 24 8 -0.006603425 0.002716146 -0.004255164 25 8 0.006989336 0.008543865 -0.003763309 ------------------------------------------------------------------- Cartesian Forces: Max 0.017932998 RMS 0.003587834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012351653 RMS 0.001712450 Search for a local minimum. Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 9 8 DE= 1.98D-04 DEPred=-1.96D-03 R=-1.01D-01 Trust test=-1.01D-01 RLast= 5.33D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.52699. Iteration 1 RMS(Cart)= 0.01375752 RMS(Int)= 0.00065187 Iteration 2 RMS(Cart)= 0.00066874 RMS(Int)= 0.00014998 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00014997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88349 0.00190 0.00408 0.00000 0.00409 2.88758 R2 2.87904 -0.00062 0.00007 0.00000 0.00009 2.87913 R3 2.11524 0.00065 0.00083 0.00000 0.00083 2.11607 R4 2.11580 0.00027 0.00022 0.00000 0.00022 2.11602 R5 2.88322 0.00084 0.00166 0.00000 0.00166 2.88488 R6 2.11721 0.00100 0.00154 0.00000 0.00154 2.11874 R7 2.87636 0.00503 0.00200 0.00000 0.00201 2.87836 R8 2.88332 0.00185 0.00286 0.00000 0.00287 2.88619 R9 2.88409 0.00059 0.00134 0.00000 0.00133 2.88541 R10 2.11979 0.00002 -0.00112 0.00000 -0.00112 2.11867 R11 2.87800 0.00441 0.00246 0.00000 0.00245 2.88045 R12 2.11655 0.00017 0.00010 0.00000 0.00010 2.11666 R13 2.11609 0.00015 0.00009 0.00000 0.00009 2.11618 R14 2.11844 0.00019 -0.00003 0.00000 -0.00003 2.11841 R15 2.11612 0.00017 0.00018 0.00000 0.00018 2.11630 R16 2.87698 -0.00049 0.00045 0.00000 0.00043 2.87740 R17 2.11850 0.00007 0.00040 0.00000 0.00040 2.11890 R18 2.11637 0.00007 -0.00030 0.00000 -0.00030 2.11607 R19 2.12406 -0.00141 -0.00168 0.00000 -0.00168 2.12239 R20 2.93941 -0.00524 -0.01038 0.00000 -0.01049 2.92893 R21 2.85330 0.00141 0.00245 0.00000 0.00244 2.85574 R22 2.12530 -0.00227 -0.00069 0.00000 -0.00069 2.12461 R23 2.87234 -0.00540 -0.00925 0.00000 -0.00928 2.86305 R24 4.35085 -0.00508 -0.01943 0.00000 -0.01971 4.33113 R25 2.29326 0.01235 0.01190 0.00000 0.01190 2.30516 R26 2.64971 0.00135 0.00417 0.00000 0.00446 2.65417 R27 2.31165 -0.00730 -0.00072 0.00000 -0.00072 2.31093 R28 2.62647 0.00824 0.01267 0.00000 0.01301 2.63948 A1 1.92428 -0.00049 -0.00138 0.00000 -0.00139 1.92289 A2 1.90037 0.00031 0.00131 0.00000 0.00131 1.90169 A3 1.91259 0.00032 0.00024 0.00000 0.00024 1.91283 A4 1.92370 0.00029 0.00073 0.00000 0.00073 1.92443 A5 1.92645 -0.00028 -0.00082 0.00000 -0.00081 1.92564 A6 1.87564 -0.00014 -0.00001 0.00000 -0.00002 1.87562 A7 1.90348 0.00002 -0.00261 0.00000 -0.00260 1.90088 A8 1.93110 -0.00054 -0.00368 0.00000 -0.00366 1.92745 A9 1.88134 0.00055 0.00132 0.00000 0.00129 1.88262 A10 1.91943 -0.00008 -0.00011 0.00000 -0.00012 1.91931 A11 1.91841 -0.00016 -0.00022 0.00000 -0.00020 1.91821 A12 1.90972 0.00021 0.00526 0.00000 0.00527 1.91498 A13 1.90403 -0.00022 -0.00321 0.00000 -0.00320 1.90083 A14 1.92874 -0.00035 -0.00068 0.00000 -0.00066 1.92808 A15 1.88073 0.00082 0.00377 0.00000 0.00375 1.88448 A16 1.92055 -0.00007 0.00049 0.00000 0.00048 1.92103 A17 1.91670 -0.00004 -0.00146 0.00000 -0.00145 1.91525 A18 1.91265 -0.00013 0.00109 0.00000 0.00111 1.91376 A19 1.92304 -0.00025 0.00066 0.00000 0.00066 1.92370 A20 1.92465 0.00007 -0.00080 0.00000 -0.00080 1.92385 A21 1.92573 -0.00016 0.00009 0.00000 0.00009 1.92582 A22 1.90063 0.00036 0.00045 0.00000 0.00045 1.90107 A23 1.91340 0.00009 -0.00018 0.00000 -0.00017 1.91323 A24 1.87563 -0.00010 -0.00023 0.00000 -0.00024 1.87540 A25 1.90815 0.00034 0.00083 0.00000 0.00083 1.90898 A26 1.90423 0.00017 -0.00040 0.00000 -0.00040 1.90383 A27 1.92490 -0.00048 -0.00041 0.00000 -0.00040 1.92449 A28 1.87486 -0.00010 0.00049 0.00000 0.00049 1.87535 A29 1.92595 -0.00014 -0.00057 0.00000 -0.00059 1.92537 A30 1.92491 0.00024 0.00009 0.00000 0.00010 1.92501 A31 1.92312 -0.00001 0.00006 0.00000 0.00006 1.92318 A32 1.91016 0.00002 -0.00124 0.00000 -0.00124 1.90892 A33 1.90358 0.00015 0.00122 0.00000 0.00123 1.90481 A34 1.92591 -0.00017 0.00005 0.00000 0.00004 1.92595 A35 1.92556 0.00003 -0.00036 0.00000 -0.00035 1.92521 A36 1.87473 -0.00001 0.00027 0.00000 0.00027 1.87500 A37 1.91675 0.00023 0.00457 0.00000 0.00454 1.92129 A38 1.91546 -0.00004 0.00036 0.00000 0.00040 1.91587 A39 1.97553 0.00020 0.00940 0.00000 0.00945 1.98498 A40 1.93990 -0.00034 -0.01039 0.00000 -0.01037 1.92952 A41 1.89520 -0.00030 -0.00595 0.00000 -0.00588 1.88931 A42 1.81950 0.00024 0.00115 0.00000 0.00110 1.82060 A43 1.91113 0.00032 0.00308 0.00000 0.00309 1.91422 A44 1.90663 0.00065 0.01406 0.00000 0.01395 1.92059 A45 1.97587 -0.00004 0.01730 0.00000 0.01738 1.99325 A46 1.94559 -0.00055 -0.01659 0.00000 -0.01644 1.92915 A47 1.82022 0.00018 -0.00393 0.00000 -0.00389 1.81634 A48 1.90381 -0.00061 -0.01622 0.00000 -0.01600 1.88781 A49 1.32621 -0.00174 -0.00305 0.00000 -0.00297 1.32324 A50 2.33862 -0.00076 -0.00527 0.00000 -0.00471 2.33391 A51 1.92365 0.00360 0.00837 0.00000 0.00887 1.93251 A52 2.01524 -0.00249 -0.00031 0.00000 0.00088 2.01612 A53 1.31724 0.00132 0.00561 0.00000 0.00561 1.32285 A54 2.34276 -0.00364 -0.02304 0.00000 -0.02259 2.32016 A55 1.92081 0.00491 0.01523 0.00000 0.01563 1.93644 A56 2.01522 -0.00099 0.00996 0.00000 0.01085 2.02607 A57 3.66483 -0.00251 -0.00831 0.00000 -0.00768 3.65715 A58 3.66000 -0.00232 -0.01743 0.00000 -0.01699 3.64301 A59 3.05002 0.00148 0.09141 0.00000 0.09138 3.14140 A60 3.22024 -0.00109 -0.07633 0.00000 -0.07631 3.14393 D1 -1.02934 -0.00063 -0.00267 0.00000 -0.00267 -1.03201 D2 3.14039 -0.00021 0.00143 0.00000 0.00144 -3.14136 D3 1.05286 -0.00049 -0.00364 0.00000 -0.00363 1.04924 D4 1.08312 -0.00038 -0.00179 0.00000 -0.00179 1.08132 D5 -1.03034 0.00005 0.00231 0.00000 0.00232 -1.02802 D6 -3.11786 -0.00024 -0.00275 0.00000 -0.00275 -3.12061 D7 3.13009 -0.00018 -0.00091 0.00000 -0.00092 3.12917 D8 1.01663 0.00024 0.00318 0.00000 0.00319 1.01983 D9 -1.07089 -0.00004 -0.00188 0.00000 -0.00188 -1.07276 D10 0.00490 -0.00007 0.00042 0.00000 0.00042 0.00533 D11 2.10351 0.00027 0.00089 0.00000 0.00089 2.10440 D12 -2.11034 0.00009 0.00015 0.00000 0.00015 -2.11019 D13 -2.09357 -0.00033 -0.00079 0.00000 -0.00079 -2.09436 D14 0.00504 0.00000 -0.00033 0.00000 -0.00033 0.00471 D15 2.07437 -0.00018 -0.00106 0.00000 -0.00106 2.07331 D16 2.12042 -0.00017 -0.00072 0.00000 -0.00072 2.11970 D17 -2.06416 0.00017 -0.00026 0.00000 -0.00026 -2.06441 D18 0.00518 -0.00001 -0.00099 0.00000 -0.00099 0.00419 D19 -3.13911 0.00040 0.00184 0.00000 0.00184 -3.13727 D20 -1.09339 0.00056 0.00268 0.00000 0.00268 -1.09071 D21 1.02343 0.00067 0.00228 0.00000 0.00229 1.02572 D22 -1.01855 -0.00030 -0.00440 0.00000 -0.00440 -1.02295 D23 1.02717 -0.00013 -0.00357 0.00000 -0.00356 1.02361 D24 -3.13920 -0.00003 -0.00397 0.00000 -0.00395 3.14004 D25 1.08505 -0.00019 0.00192 0.00000 0.00193 1.08698 D26 3.13077 -0.00003 0.00276 0.00000 0.00277 3.13354 D27 -1.03559 0.00007 0.00235 0.00000 0.00238 -1.03321 D28 -1.05151 -0.00007 -0.00145 0.00000 -0.00149 -1.05299 D29 1.08373 -0.00014 -0.01101 0.00000 -0.01094 1.07280 D30 -3.07430 -0.00048 -0.00933 0.00000 -0.00930 -3.08360 D31 1.02118 0.00019 -0.00394 0.00000 -0.00397 1.01722 D32 -3.12676 0.00012 -0.01349 0.00000 -0.01342 -3.14018 D33 -1.00161 -0.00022 -0.01181 0.00000 -0.01178 -1.01340 D34 3.13065 0.00012 -0.00086 0.00000 -0.00090 3.12975 D35 -1.01730 0.00005 -0.01042 0.00000 -0.01035 -1.02765 D36 1.10785 -0.00029 -0.00874 0.00000 -0.00871 1.09914 D37 1.02457 0.00056 0.00190 0.00000 0.00190 1.02647 D38 -1.08846 0.00039 0.00219 0.00000 0.00220 -1.08626 D39 -3.13603 0.00025 0.00232 0.00000 0.00232 -3.13370 D40 3.13828 0.00011 0.00003 0.00000 0.00002 3.13830 D41 1.02525 -0.00005 0.00032 0.00000 0.00032 1.02557 D42 -1.02232 -0.00019 0.00045 0.00000 0.00044 -1.02188 D43 -1.05556 0.00025 0.00329 0.00000 0.00329 -1.05227 D44 3.11460 0.00009 0.00358 0.00000 0.00358 3.11818 D45 1.06703 -0.00005 0.00371 0.00000 0.00371 1.07074 D46 -1.03091 -0.00068 -0.00252 0.00000 -0.00252 -1.03343 D47 3.13152 -0.00048 -0.00182 0.00000 -0.00181 3.12971 D48 1.08518 -0.00055 -0.00214 0.00000 -0.00214 1.08305 D49 3.13358 -0.00007 0.00005 0.00000 0.00003 3.13362 D50 1.01282 0.00014 0.00075 0.00000 0.00075 1.01357 D51 -1.03351 0.00006 0.00043 0.00000 0.00042 -1.03309 D52 1.02672 0.00017 -0.00069 0.00000 -0.00072 1.02600 D53 -1.09404 0.00037 0.00001 0.00000 0.00000 -1.09405 D54 -3.14038 0.00030 -0.00031 0.00000 -0.00033 -3.14071 D55 -1.09373 0.00013 0.00407 0.00000 0.00406 -1.08967 D56 1.04378 -0.00017 -0.00568 0.00000 -0.00566 1.03812 D57 3.06829 0.00022 0.00183 0.00000 0.00178 3.07007 D58 3.11742 -0.00007 0.00655 0.00000 0.00653 3.12396 D59 -1.02825 -0.00037 -0.00320 0.00000 -0.00319 -1.03144 D60 0.99625 0.00002 0.00430 0.00000 0.00425 1.00051 D61 1.00579 0.00013 0.00617 0.00000 0.00616 1.01195 D62 -3.13988 -0.00017 -0.00358 0.00000 -0.00357 3.13973 D63 -1.11538 0.00022 0.00392 0.00000 0.00388 -1.11150 D64 0.00540 0.00011 0.00072 0.00000 0.00072 0.00612 D65 2.11676 0.00001 -0.00075 0.00000 -0.00076 2.11601 D66 -2.09753 -0.00009 -0.00061 0.00000 -0.00061 -2.09814 D67 -2.10464 0.00009 0.00033 0.00000 0.00033 -2.10431 D68 0.00673 0.00000 -0.00115 0.00000 -0.00115 0.00558 D69 2.07562 -0.00010 -0.00100 0.00000 -0.00101 2.07462 D70 2.10987 0.00016 0.00002 0.00000 0.00003 2.10989 D71 -2.06195 0.00007 -0.00146 0.00000 -0.00146 -2.06341 D72 0.00694 -0.00003 -0.00131 0.00000 -0.00131 0.00563 D73 0.00608 0.00015 0.00473 0.00000 0.00474 0.01081 D74 -2.10572 -0.00051 -0.00412 0.00000 -0.00412 -2.10984 D75 2.12562 0.00037 0.02455 0.00000 0.02464 2.15026 D76 2.12979 0.00019 0.00390 0.00000 0.00389 2.13368 D77 0.01799 -0.00048 -0.00494 0.00000 -0.00496 0.01303 D78 -2.03385 0.00041 0.02373 0.00000 0.02380 -2.01005 D79 -2.11489 -0.00020 -0.00729 0.00000 -0.00731 -2.12219 D80 2.05650 -0.00086 -0.01614 0.00000 -0.01616 2.04034 D81 0.00466 0.00002 0.01253 0.00000 0.01260 0.01726 D82 -2.08371 -0.00022 -0.01460 0.00000 -0.01461 -2.09832 D83 1.14945 -0.00170 -0.10601 0.00000 -0.10599 1.04346 D84 -2.11532 0.00198 -0.02428 0.00000 -0.02423 -2.13955 D85 2.06623 -0.00042 -0.02244 0.00000 -0.02248 2.04375 D86 -0.98379 -0.00190 -0.11385 0.00000 -0.11387 -1.09765 D87 2.03463 0.00178 -0.03212 0.00000 -0.03211 2.00252 D88 -0.00307 -0.00001 -0.00832 0.00000 -0.00834 -0.01141 D89 -3.05309 -0.00149 -0.09973 0.00000 -0.09972 3.13037 D90 -0.03467 0.00219 -0.01800 0.00000 -0.01797 -0.05264 D91 2.07298 0.00046 0.00227 0.00000 0.00224 2.07522 D92 -1.14726 0.00155 0.07860 0.00000 0.07855 -1.06871 D93 2.10292 -0.00185 0.00664 0.00000 0.00661 2.10954 D94 -0.00306 -0.00002 -0.00830 0.00000 -0.00831 -0.01137 D95 3.05989 0.00107 0.06804 0.00000 0.06800 3.12789 D96 0.02689 -0.00233 -0.00393 0.00000 -0.00394 0.02295 D97 -2.08348 0.00082 0.02009 0.00000 0.02021 -2.06327 D98 0.97947 0.00191 0.09643 0.00000 0.09652 1.07599 D99 -2.05353 -0.00149 0.02446 0.00000 0.02458 -2.02895 D100 0.00315 0.00001 0.00849 0.00000 0.00852 0.01167 Item Value Threshold Converged? Maximum Force 0.012352 0.000450 NO RMS Force 0.001712 0.000300 NO Maximum Displacement 0.124041 0.001800 NO RMS Displacement 0.013795 0.001200 NO Predicted change in Energy=-7.538406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780159 0.315935 -0.014537 2 6 0 0.746546 0.325748 0.048630 3 6 0 -0.157060 2.739593 -0.023139 4 6 0 -1.313651 1.742546 -0.052413 5 1 0 -1.102828 -0.243162 -0.929519 6 1 0 -1.189319 -0.228970 0.874007 7 1 0 -1.912041 1.907626 -0.984761 8 1 0 -1.991918 1.927769 0.819182 9 6 0 1.287841 1.056186 -1.177750 10 1 0 2.408243 1.064013 -1.141549 11 1 0 0.985531 0.497181 -2.099864 12 6 0 0.750433 2.480122 -1.223362 13 1 0 1.596046 3.216426 -1.216357 14 1 0 0.169011 2.646046 -2.165866 15 1 0 -0.544917 3.791055 -0.054320 16 1 0 1.143923 -0.722290 0.076433 17 6 0 0.621810 2.518646 1.268347 18 1 0 -0.035329 2.725893 2.155258 19 6 0 1.157090 1.064859 1.315593 20 1 0 0.760805 0.527955 2.220429 21 6 0 1.860172 3.376725 1.386099 22 6 0 2.654073 1.228804 1.481663 23 8 0 2.053517 4.581098 1.396688 24 8 0 3.572865 0.428911 1.588710 25 8 0 3.002852 2.578983 1.560992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528042 0.000000 3 C 2.502488 2.578430 0.000000 4 C 1.523571 2.502386 1.527305 0.000000 5 H 1.119776 2.168091 3.257734 2.181009 0.000000 6 H 1.119751 2.176357 3.268455 2.181877 1.805655 7 H 2.180819 3.261643 2.167221 1.120088 2.298644 8 H 2.182076 3.264874 2.176067 1.119835 2.925983 9 C 2.485490 1.526613 2.500945 2.916373 2.732256 10 H 3.463479 2.173201 3.261777 3.936892 3.752504 11 H 2.738449 2.168532 3.262930 3.321028 2.505805 12 C 2.913361 2.501860 1.526894 2.485072 3.307143 13 H 3.937457 3.267700 2.173596 3.463152 4.397152 14 H 3.310371 3.259037 2.169413 2.735193 3.390229 15 H 3.483300 3.699571 1.121150 2.188000 4.165590 16 H 2.188213 1.121190 3.699609 3.483057 2.507866 17 C 2.909165 2.512383 1.524268 2.468349 3.928432 18 H 3.327263 3.287842 2.181839 2.734024 4.412561 19 C 2.466387 1.523163 2.514742 2.904352 3.443643 20 H 2.722976 2.181239 3.281375 3.308234 3.740311 21 C 4.278032 3.512470 2.541872 3.848767 5.219678 22 C 3.855631 2.551029 3.528368 4.284875 4.700509 23 O 5.311580 4.651175 3.208379 4.636279 6.216690 24 O 4.640256 3.220337 4.674360 5.319488 5.353061 25 O 4.681329 3.529196 3.538405 4.683470 5.569897 6 7 8 9 10 6 H 0.000000 7 H 2.922736 0.000000 8 H 2.301889 1.805823 0.000000 9 C 3.463763 3.316842 3.937539 0.000000 10 H 4.321658 4.404671 4.894074 1.121014 0.000000 11 H 3.755153 3.410093 4.408244 1.119898 1.806592 12 C 3.937102 2.733761 3.463751 1.522656 2.181832 13 H 4.898840 3.751435 4.321752 2.182458 2.301770 14 H 4.399046 2.504207 3.754470 2.180782 2.926809 15 H 4.175841 2.506403 2.515682 3.478593 4.164130 16 H 2.514658 4.169113 4.172287 2.180978 2.504569 17 C 3.314376 3.445322 2.717068 2.926736 3.333902 18 H 3.421186 3.748510 2.500068 3.955711 4.427396 19 C 2.715626 3.927016 3.302618 2.496785 2.757342 20 H 2.487725 4.395549 3.391233 3.479141 3.782104 21 C 4.750018 4.691356 4.154452 3.505109 3.469586 22 C 4.155239 5.233875 4.744751 2.994806 2.639854 23 O 5.824597 5.342696 4.872290 4.431591 4.351823 24 O 4.860247 6.236469 5.814254 3.642542 3.035459 25 O 5.092233 5.575639 5.091374 3.572238 3.154746 11 12 13 14 15 11 H 0.000000 12 C 2.180729 0.000000 13 H 2.923629 1.121273 0.000000 14 H 2.299713 1.119775 1.806469 0.000000 15 H 4.168468 2.182461 2.502848 2.505866 0.000000 16 H 2.499693 3.478469 4.170037 4.162216 4.820742 17 C 3.945055 2.495324 2.758584 3.466277 2.174793 18 H 4.910741 3.477485 3.777538 4.326690 2.505291 19 C 3.466560 2.935069 3.351521 3.949305 3.493656 20 H 4.326244 3.958631 4.442635 4.906742 4.186552 21 C 4.605291 2.974004 2.620732 4.001296 2.833889 22 C 4.018288 3.536496 3.514168 4.635577 4.376975 23 O 5.481318 3.602331 2.983222 4.470748 3.079196 24 O 4.506055 4.481220 4.421137 5.531613 5.564143 25 O 4.669620 3.582707 3.177909 4.682374 4.082281 16 17 18 19 20 16 H 0.000000 17 C 3.492410 0.000000 18 H 4.195488 1.123118 0.000000 19 C 2.174763 1.549920 2.210415 0.000000 20 H 2.511297 2.211025 2.338592 1.124294 0.000000 21 C 4.362358 1.511193 2.146652 2.417441 3.165471 22 C 2.839365 2.416462 3.150856 1.515063 2.149750 23 O 5.540429 2.513953 2.894907 3.629613 4.333315 24 O 3.084154 3.630200 4.314646 2.512965 2.883844 25 O 4.069145 2.399717 3.099238 2.399922 3.109396 21 22 23 24 25 21 C 0.000000 22 C 2.291938 0.000000 23 O 1.219839 3.406723 0.000000 24 O 3.415256 1.222892 4.425601 0.000000 25 O 1.404528 1.396755 2.221868 2.224520 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322921 0.788692 -0.638415 2 6 0 -1.046323 1.293894 0.032392 3 6 0 -1.068741 -1.284066 -0.011399 4 6 0 -2.333491 -0.734555 -0.667985 5 1 0 -3.208536 1.171673 -0.070162 6 1 0 -2.388126 1.198463 -1.678453 7 1 0 -3.227553 -1.126380 -0.118692 8 1 0 -2.399711 -1.102957 -1.723412 9 6 0 -0.982109 0.740842 1.453855 10 1 0 -0.050049 1.110616 1.955059 11 1 0 -1.854630 1.130290 2.037985 12 6 0 -1.000497 -0.781497 1.428799 13 1 0 -0.080608 -1.190719 1.922353 14 1 0 -1.885478 -1.168816 1.995093 15 1 0 -1.073786 -2.405084 -0.027816 16 1 0 -1.034129 2.414754 0.056723 17 6 0 0.131396 -0.765353 -0.794981 18 1 0 0.096727 -1.146815 -1.850765 19 6 0 0.139602 0.784433 -0.776346 20 1 0 0.095364 1.191616 -1.823381 21 6 0 1.463103 -1.153237 -0.195142 22 6 0 1.490365 1.138529 -0.188577 23 8 0 1.999000 -2.221669 0.048323 24 8 0 2.042782 2.203715 0.047389 25 8 0 2.231744 -0.012387 0.088321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638603 0.8591213 0.6485685 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 495.9047688673 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213640258533 A.U. after 13 cycles Convg = 0.3433D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018691 -0.000020766 -0.000062489 2 6 0.000103279 0.000035994 -0.001469398 3 6 0.000422938 -0.000416692 -0.001318894 4 6 -0.000446410 -0.000118572 -0.000237451 5 1 -0.000159403 -0.000069375 -0.000143877 6 1 -0.000158334 -0.000043662 0.000058293 7 1 -0.000145256 -0.000088242 -0.000008138 8 1 -0.000077795 -0.000077648 0.000047153 9 6 0.000082357 -0.000113024 -0.000234100 10 1 0.000092571 0.000044386 -0.000048091 11 1 0.000055091 0.000046329 -0.000107880 12 6 -0.000033533 0.000195715 -0.000081146 13 1 0.000018304 -0.000097480 -0.000077154 14 1 -0.000007998 0.000013645 -0.000099518 15 1 -0.000068552 0.000226280 -0.000034083 16 1 0.000115593 -0.000247031 0.000136010 17 6 0.001370473 -0.001379198 0.002264652 18 1 -0.000169026 0.000413903 -0.000686138 19 6 0.001644681 0.003350329 0.004156768 20 1 0.000491741 -0.000145921 -0.001291415 21 6 0.003338725 -0.003572232 0.002429745 22 6 0.000360468 -0.003252998 0.000512309 23 8 -0.000329974 -0.001495443 -0.000507488 24 8 -0.004537939 0.004948028 -0.000877991 25 8 -0.001943311 0.001863675 -0.002319679 ------------------------------------------------------------------- Cartesian Forces: Max 0.004948028 RMS 0.001412200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006722831 RMS 0.000706445 Search for a local minimum. Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 6 9 8 10 ITU= 0 -1 0 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 139 IAlg= 4 N= 69 NDim= 69 NE2= 460937 trying DSYEV. Eigenvalues --- 0.00388 0.00515 0.00659 0.00710 0.00804 Eigenvalues --- 0.02009 0.02146 0.02408 0.02723 0.03130 Eigenvalues --- 0.03502 0.03798 0.04169 0.04345 0.04523 Eigenvalues --- 0.04549 0.04644 0.04760 0.04864 0.04966 Eigenvalues --- 0.05138 0.05453 0.05579 0.05792 0.06523 Eigenvalues --- 0.07456 0.07708 0.07949 0.07953 0.07958 Eigenvalues --- 0.07966 0.08067 0.08693 0.09003 0.09856 Eigenvalues --- 0.11099 0.11502 0.12740 0.15486 0.16752 Eigenvalues --- 0.17514 0.19021 0.23013 0.24942 0.25738 Eigenvalues --- 0.26381 0.27250 0.27584 0.28525 0.29341 Eigenvalues --- 0.29819 0.29860 0.30723 0.31447 0.31485 Eigenvalues --- 0.31579 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31583 0.31608 0.37077 0.37236 Eigenvalues --- 0.43770 0.58697 0.85893 1.09001 RFO step: Lambda=-5.48762774D-04 EMin= 3.87601030D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.01195283 RMS(Int)= 0.00029463 Iteration 2 RMS(Cart)= 0.00026803 RMS(Int)= 0.00010330 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88758 0.00042 0.00000 0.00005 0.00006 2.88764 R2 2.87913 -0.00006 0.00000 -0.00087 -0.00084 2.87829 R3 2.11607 0.00020 0.00000 0.00045 0.00045 2.11652 R4 2.11602 0.00013 0.00000 0.00033 0.00033 2.11635 R5 2.88488 0.00025 0.00000 0.00033 0.00032 2.88521 R6 2.11874 0.00028 0.00000 0.00046 0.00046 2.11920 R7 2.87836 0.00179 0.00000 0.00729 0.00730 2.88566 R8 2.88619 0.00058 0.00000 0.00120 0.00121 2.88740 R9 2.88541 0.00019 0.00000 0.00019 0.00019 2.88560 R10 2.11867 0.00024 0.00000 0.00112 0.00112 2.11978 R11 2.88045 0.00172 0.00000 0.00577 0.00575 2.88619 R12 2.11666 0.00007 0.00000 0.00024 0.00024 2.11690 R13 2.11618 0.00007 0.00000 0.00019 0.00019 2.11638 R14 2.11841 0.00009 0.00000 0.00036 0.00036 2.11877 R15 2.11630 0.00005 0.00000 0.00018 0.00018 2.11648 R16 2.87740 -0.00017 0.00000 -0.00088 -0.00089 2.87651 R17 2.11890 -0.00005 0.00000 -0.00024 -0.00024 2.11866 R18 2.11607 0.00009 0.00000 0.00043 0.00043 2.11650 R19 2.12239 -0.00037 0.00000 -0.00234 -0.00234 2.12004 R20 2.92893 -0.00196 0.00000 -0.00678 -0.00673 2.92220 R21 2.85574 -0.00087 0.00000 -0.00513 -0.00516 2.85058 R22 2.12461 -0.00114 0.00000 -0.00465 -0.00465 2.11996 R23 2.86305 -0.00278 0.00000 -0.01228 -0.01221 2.85084 R24 4.33113 -0.00271 0.00000 -0.01470 -0.01534 4.31580 R25 2.30516 -0.00153 0.00000 -0.00408 -0.00409 2.30108 R26 2.65417 -0.00300 0.00000 -0.01074 -0.01031 2.64386 R27 2.31093 -0.00672 0.00000 -0.00928 -0.00928 2.30166 R28 2.63948 0.00009 0.00000 -0.00319 -0.00272 2.63677 A1 1.92289 -0.00003 0.00000 -0.00141 -0.00140 1.92149 A2 1.90169 0.00007 0.00000 0.00102 0.00103 1.90272 A3 1.91283 0.00008 0.00000 0.00133 0.00132 1.91416 A4 1.92443 0.00001 0.00000 -0.00049 -0.00050 1.92393 A5 1.92564 -0.00010 0.00000 -0.00008 -0.00007 1.92556 A6 1.87562 -0.00003 0.00000 -0.00032 -0.00032 1.87531 A7 1.90088 0.00004 0.00000 0.00155 0.00153 1.90242 A8 1.92745 -0.00003 0.00000 0.00028 0.00030 1.92774 A9 1.88262 0.00000 0.00000 0.00306 0.00304 1.88566 A10 1.91931 -0.00006 0.00000 -0.00113 -0.00114 1.91817 A11 1.91821 0.00009 0.00000 -0.00007 -0.00006 1.91815 A12 1.91498 -0.00004 0.00000 -0.00357 -0.00357 1.91141 A13 1.90083 0.00002 0.00000 0.00149 0.00148 1.90232 A14 1.92808 -0.00001 0.00000 -0.00160 -0.00158 1.92649 A15 1.88448 0.00006 0.00000 0.00087 0.00084 1.88532 A16 1.92103 -0.00012 0.00000 -0.00204 -0.00205 1.91899 A17 1.91525 0.00006 0.00000 0.00339 0.00339 1.91864 A18 1.91376 0.00000 0.00000 -0.00199 -0.00198 1.91178 A19 1.92370 -0.00023 0.00000 -0.00220 -0.00221 1.92149 A20 1.92385 0.00004 0.00000 0.00042 0.00042 1.92426 A21 1.92582 -0.00001 0.00000 -0.00069 -0.00069 1.92513 A22 1.90107 0.00017 0.00000 0.00205 0.00205 1.90313 A23 1.91323 0.00011 0.00000 0.00066 0.00067 1.91389 A24 1.87540 -0.00007 0.00000 -0.00014 -0.00014 1.87526 A25 1.90898 0.00009 0.00000 0.00043 0.00043 1.90941 A26 1.90383 0.00011 0.00000 0.00197 0.00197 1.90580 A27 1.92449 -0.00016 0.00000 -0.00218 -0.00218 1.92232 A28 1.87535 -0.00005 0.00000 -0.00028 -0.00028 1.87507 A29 1.92537 -0.00006 0.00000 -0.00035 -0.00035 1.92501 A30 1.92501 0.00007 0.00000 0.00050 0.00050 1.92551 A31 1.92318 0.00001 0.00000 -0.00133 -0.00132 1.92186 A32 1.90892 0.00006 0.00000 0.00173 0.00173 1.91066 A33 1.90481 0.00002 0.00000 0.00017 0.00017 1.90498 A34 1.92595 -0.00016 0.00000 -0.00049 -0.00050 1.92545 A35 1.92521 0.00007 0.00000 0.00018 0.00018 1.92539 A36 1.87500 -0.00001 0.00000 -0.00021 -0.00021 1.87479 A37 1.92129 0.00003 0.00000 -0.00500 -0.00502 1.91627 A38 1.91587 0.00008 0.00000 -0.00232 -0.00230 1.91357 A39 1.98498 -0.00023 0.00000 -0.00673 -0.00669 1.97829 A40 1.92952 0.00009 0.00000 0.01120 0.01122 1.94075 A41 1.88931 0.00025 0.00000 0.00530 0.00532 1.89463 A42 1.82060 -0.00023 0.00000 -0.00154 -0.00171 1.81889 A43 1.91422 0.00005 0.00000 -0.00053 -0.00057 1.91364 A44 1.92059 0.00002 0.00000 -0.00524 -0.00524 1.91535 A45 1.99325 -0.00070 0.00000 -0.01597 -0.01589 1.97736 A46 1.92915 0.00011 0.00000 0.01192 0.01192 1.94107 A47 1.81634 0.00028 0.00000 0.00041 0.00023 1.81657 A48 1.88781 0.00027 0.00000 0.01069 0.01060 1.89841 A49 1.32324 -0.00028 0.00000 -0.00022 -0.00010 1.32314 A50 2.33391 -0.00010 0.00000 -0.00644 -0.00643 2.32748 A51 1.93251 0.00029 0.00000 0.00459 0.00378 1.93630 A52 2.01612 -0.00015 0.00000 0.00316 0.00329 2.01941 A53 1.32285 0.00023 0.00000 0.00166 0.00174 1.32459 A54 2.32016 0.00051 0.00000 -0.00312 -0.00302 2.31715 A55 1.93644 -0.00004 0.00000 0.00365 0.00320 1.93964 A56 2.02607 -0.00045 0.00000 -0.00020 0.00009 2.02616 A57 3.65715 -0.00037 0.00000 -0.00666 -0.00653 3.65062 A58 3.64301 0.00074 0.00000 -0.00146 -0.00128 3.64174 A59 3.14140 0.00040 0.00000 0.00059 0.00056 3.14196 A60 3.14393 -0.00016 0.00000 0.02352 0.02352 3.16744 D1 -1.03201 -0.00016 0.00000 -0.00168 -0.00167 -1.03369 D2 -3.14136 -0.00009 0.00000 -0.00144 -0.00143 3.14040 D3 1.04924 -0.00003 0.00000 0.00086 0.00088 1.05011 D4 1.08132 -0.00012 0.00000 -0.00251 -0.00251 1.07881 D5 -1.02802 -0.00005 0.00000 -0.00227 -0.00227 -1.03029 D6 -3.12061 0.00002 0.00000 0.00003 0.00004 -3.12057 D7 3.12917 -0.00007 0.00000 -0.00154 -0.00154 3.12763 D8 1.01983 0.00000 0.00000 -0.00130 -0.00130 1.01853 D9 -1.07276 0.00007 0.00000 0.00100 0.00101 -1.07175 D10 0.00533 -0.00001 0.00000 -0.00154 -0.00154 0.00379 D11 2.10440 0.00007 0.00000 -0.00013 -0.00013 2.10427 D12 -2.11019 0.00001 0.00000 -0.00048 -0.00048 -2.11066 D13 -2.09436 -0.00009 0.00000 -0.00160 -0.00159 -2.09596 D14 0.00471 0.00000 0.00000 -0.00019 -0.00019 0.00452 D15 2.07331 -0.00007 0.00000 -0.00053 -0.00053 2.07278 D16 2.11970 0.00000 0.00000 -0.00085 -0.00085 2.11885 D17 -2.06441 0.00009 0.00000 0.00056 0.00056 -2.06386 D18 0.00419 0.00002 0.00000 0.00021 0.00022 0.00440 D19 -3.13727 0.00004 0.00000 0.00203 0.00203 -3.13525 D20 -1.09071 0.00010 0.00000 0.00307 0.00307 -1.08765 D21 1.02572 0.00016 0.00000 0.00358 0.00358 1.02929 D22 -1.02295 -0.00001 0.00000 0.00265 0.00266 -1.02029 D23 1.02361 0.00005 0.00000 0.00369 0.00369 1.02730 D24 3.14004 0.00011 0.00000 0.00420 0.00420 -3.13894 D25 1.08698 -0.00004 0.00000 -0.00254 -0.00254 1.08445 D26 3.13354 0.00001 0.00000 -0.00151 -0.00150 3.13204 D27 -1.03321 0.00007 0.00000 -0.00100 -0.00099 -1.03420 D28 -1.05299 -0.00010 0.00000 0.00382 0.00383 -1.04916 D29 1.07280 0.00008 0.00000 0.01493 0.01491 1.08771 D30 -3.08360 -0.00005 0.00000 0.01360 0.01366 -3.06994 D31 1.01722 0.00001 0.00000 0.00744 0.00744 1.02466 D32 -3.14018 0.00019 0.00000 0.01855 0.01852 -3.12166 D33 -1.01340 0.00006 0.00000 0.01722 0.01727 -0.99612 D34 3.12975 -0.00004 0.00000 0.00372 0.00372 3.13347 D35 -1.02765 0.00014 0.00000 0.01483 0.01480 -1.01284 D36 1.09914 0.00001 0.00000 0.01349 0.01355 1.11269 D37 1.02647 0.00014 0.00000 0.00299 0.00298 1.02945 D38 -1.08626 0.00013 0.00000 0.00253 0.00253 -1.08373 D39 -3.13370 0.00004 0.00000 0.00113 0.00113 -3.13257 D40 3.13830 -0.00001 0.00000 0.00042 0.00041 3.13872 D41 1.02557 -0.00002 0.00000 -0.00003 -0.00003 1.02554 D42 -1.02188 -0.00010 0.00000 -0.00143 -0.00143 -1.02331 D43 -1.05227 0.00002 0.00000 -0.00241 -0.00241 -1.05468 D44 3.11818 0.00001 0.00000 -0.00286 -0.00286 3.11532 D45 1.07074 -0.00007 0.00000 -0.00426 -0.00426 1.06648 D46 -1.03343 -0.00021 0.00000 -0.00114 -0.00114 -1.03458 D47 3.12971 -0.00007 0.00000 -0.00081 -0.00080 3.12891 D48 1.08305 -0.00010 0.00000 -0.00164 -0.00164 1.08141 D49 3.13362 -0.00014 0.00000 0.00115 0.00114 3.13475 D50 1.01357 0.00001 0.00000 0.00148 0.00148 1.01505 D51 -1.03309 -0.00003 0.00000 0.00065 0.00064 -1.03245 D52 1.02600 -0.00009 0.00000 0.00275 0.00273 1.02873 D53 -1.09405 0.00005 0.00000 0.00308 0.00307 -1.09097 D54 -3.14071 0.00002 0.00000 0.00224 0.00224 -3.13847 D55 -1.08967 -0.00008 0.00000 -0.00165 -0.00165 -1.09132 D56 1.03812 0.00010 0.00000 0.00755 0.00758 1.04570 D57 3.07007 -0.00027 0.00000 -0.00010 -0.00019 3.06988 D58 3.12396 -0.00018 0.00000 -0.00587 -0.00586 3.11809 D59 -1.03144 0.00001 0.00000 0.00334 0.00337 -1.02807 D60 1.00051 -0.00037 0.00000 -0.00432 -0.00440 0.99611 D61 1.01195 -0.00006 0.00000 -0.00423 -0.00422 1.00773 D62 3.13973 0.00012 0.00000 0.00498 0.00501 -3.13844 D63 -1.11150 -0.00025 0.00000 -0.00268 -0.00276 -1.11426 D64 0.00612 0.00001 0.00000 -0.00189 -0.00189 0.00424 D65 2.11601 0.00000 0.00000 -0.00091 -0.00091 2.11510 D66 -2.09814 -0.00007 0.00000 -0.00136 -0.00137 -2.09951 D67 -2.10431 0.00004 0.00000 -0.00078 -0.00078 -2.10508 D68 0.00558 0.00002 0.00000 0.00020 0.00020 0.00578 D69 2.07462 -0.00005 0.00000 -0.00025 -0.00025 2.07436 D70 2.10989 0.00009 0.00000 -0.00053 -0.00052 2.10937 D71 -2.06341 0.00008 0.00000 0.00046 0.00046 -2.06295 D72 0.00563 0.00001 0.00000 0.00000 0.00000 0.00563 D73 0.01081 0.00003 0.00000 -0.00771 -0.00770 0.00311 D74 -2.10984 -0.00010 0.00000 -0.00855 -0.00854 -2.11838 D75 2.15026 -0.00061 0.00000 -0.02668 -0.02665 2.12361 D76 2.13368 0.00018 0.00000 -0.00819 -0.00819 2.12549 D77 0.01303 0.00005 0.00000 -0.00903 -0.00902 0.00400 D78 -2.01005 -0.00046 0.00000 -0.02716 -0.02714 -2.03719 D79 -2.12219 0.00039 0.00000 0.00239 0.00241 -2.11979 D80 2.04034 0.00026 0.00000 0.00156 0.00157 2.04191 D81 0.01726 -0.00025 0.00000 -0.01657 -0.01654 0.00072 D82 -2.09832 0.00035 0.00000 0.01845 0.01842 -2.07990 D83 1.04346 -0.00005 0.00000 0.01787 0.01786 1.06133 D84 -2.13955 0.00106 0.00000 0.06015 0.06021 -2.07934 D85 2.04375 0.00027 0.00000 0.02552 0.02548 2.06922 D86 -1.09765 -0.00013 0.00000 0.02493 0.02492 -1.07273 D87 2.00252 0.00098 0.00000 0.06721 0.06726 2.06978 D88 -0.01141 0.00017 0.00000 0.01097 0.01094 -0.00047 D89 3.13037 -0.00023 0.00000 0.01039 0.01038 3.14075 D90 -0.05264 0.00088 0.00000 0.05267 0.05272 0.00008 D91 2.07522 0.00003 0.00000 0.00185 0.00186 2.07708 D92 -1.06871 0.00019 0.00000 -0.02167 -0.02166 -1.09036 D93 2.10954 -0.00063 0.00000 -0.03340 -0.03332 2.07622 D94 -0.01137 0.00016 0.00000 0.01090 0.01090 -0.00047 D95 3.12789 0.00032 0.00000 -0.01262 -0.01262 3.11527 D96 0.02295 -0.00050 0.00000 -0.02434 -0.02428 -0.00133 D97 -2.06327 -0.00023 0.00000 -0.00781 -0.00785 -2.07112 D98 1.07599 -0.00007 0.00000 -0.03134 -0.03137 1.04462 D99 -2.02895 -0.00089 0.00000 -0.04306 -0.04303 -2.07198 D100 0.01167 -0.00017 0.00000 -0.01120 -0.01119 0.00049 Item Value Threshold Converged? Maximum Force 0.006723 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.122087 0.001800 NO RMS Displacement 0.011932 0.001200 NO Predicted change in Energy=-2.879415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782240 0.316831 -0.013970 2 6 0 0.744252 0.326952 0.054837 3 6 0 -0.153380 2.737185 -0.019637 4 6 0 -1.313672 1.743656 -0.054835 5 1 0 -1.102584 -0.242205 -0.930095 6 1 0 -1.196041 -0.227170 0.873199 7 1 0 -1.908424 1.909302 -0.989558 8 1 0 -1.995280 1.929481 0.814152 9 6 0 1.292274 1.054151 -1.170694 10 1 0 2.412738 1.059704 -1.130355 11 1 0 0.992522 0.496324 -2.094469 12 6 0 0.758548 2.478949 -1.216888 13 1 0 1.606131 3.212746 -1.206244 14 1 0 0.181066 2.647455 -2.161627 15 1 0 -0.539380 3.789906 -0.052563 16 1 0 1.142028 -0.721087 0.086444 17 6 0 0.618336 2.516555 1.279765 18 1 0 -0.046640 2.730641 2.157595 19 6 0 1.155463 1.067199 1.325563 20 1 0 0.769166 0.519330 2.225079 21 6 0 1.854515 3.373484 1.393769 22 6 0 2.648624 1.233273 1.462537 23 8 0 2.038592 4.577027 1.412205 24 8 0 3.563164 0.435791 1.567998 25 8 0 3.003757 2.582216 1.496387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528076 0.000000 3 C 2.500721 2.573035 0.000000 4 C 1.523128 2.500825 1.527945 0.000000 5 H 1.120012 2.169062 3.256790 2.180432 0.000000 6 H 1.119927 2.177499 3.266756 2.181568 1.805776 7 H 2.180832 3.260565 2.169404 1.120213 2.298238 8 H 2.181259 3.263388 2.177197 1.119938 2.924983 9 C 2.487019 1.526785 2.499490 2.917450 2.733820 10 H 3.464976 2.173810 3.260766 3.938357 3.754005 11 H 2.740524 2.170216 3.261820 3.321817 2.508118 12 C 2.914755 2.499716 1.526993 2.486990 3.309191 13 H 3.938548 3.265114 2.174873 3.465431 4.398873 14 H 3.312431 3.258009 2.169799 2.736725 3.393312 15 H 3.481769 3.694766 1.121740 2.187846 4.164754 16 H 2.188645 1.121432 3.694452 3.482151 2.510171 17 C 2.911039 2.512103 1.527308 2.472081 3.931386 18 H 3.329156 3.290110 2.179857 2.733927 4.414369 19 C 2.472265 1.527025 2.512267 2.908560 3.449827 20 H 2.731521 2.178894 3.287662 3.321926 3.746799 21 C 4.275200 3.508102 2.536579 3.846063 5.217085 22 C 3.845877 2.535680 3.508535 4.273488 4.687567 23 O 5.304746 4.645524 3.199989 4.627944 6.211147 24 O 4.625939 3.201214 4.650774 5.303549 5.335667 25 O 4.663359 3.502805 3.505690 4.663654 5.543212 6 7 8 9 10 6 H 0.000000 7 H 2.922647 0.000000 8 H 2.300742 1.805913 0.000000 9 C 3.465688 3.317915 3.938760 0.000000 10 H 4.323604 4.406141 4.895737 1.121203 0.000000 11 H 3.757698 3.410692 4.409192 1.119992 1.806634 12 C 3.938523 2.736588 3.465633 1.522185 2.181304 13 H 4.899925 3.754732 4.324226 2.181583 2.300427 14 H 4.401143 2.506907 3.755960 2.180677 2.926574 15 H 4.174342 2.507770 2.516350 3.477000 4.163008 16 H 2.515850 4.169171 4.171064 2.180467 2.503301 17 C 3.314405 3.450087 2.718904 2.932161 3.339307 18 H 3.423367 3.747721 2.498779 3.959901 4.432966 19 C 2.722057 3.931454 3.306397 2.500038 2.759045 20 H 2.499375 4.408560 3.409018 3.477204 3.775217 21 C 4.747798 4.688687 4.152351 3.503126 3.469351 22 C 4.154716 5.218858 4.740355 2.967437 2.609379 23 O 5.816672 5.335181 4.862025 4.431592 4.356163 24 O 4.855131 6.216961 5.804800 3.611059 2.998976 25 O 5.091101 5.546374 5.087424 3.518164 3.093076 11 12 13 14 15 11 H 0.000000 12 C 2.180755 0.000000 13 H 2.923082 1.121146 0.000000 14 H 2.300073 1.120005 1.806410 0.000000 15 H 4.166987 2.181485 2.503459 2.504473 0.000000 16 H 2.502163 3.476487 4.166710 4.162252 4.816172 17 C 3.950544 2.500870 2.764175 3.471530 2.176426 18 H 4.914476 3.478335 3.778821 4.326020 2.499927 19 C 3.471176 2.935071 3.349108 3.950589 3.490681 20 H 4.325379 3.960727 4.441731 4.911004 4.194831 21 C 4.603138 2.969321 2.616791 3.996046 2.827722 22 C 3.992250 3.507623 3.482456 4.606878 4.358357 23 O 5.481163 3.598968 2.984051 4.466086 3.067743 24 O 4.474989 4.449265 4.386101 5.499104 5.541406 25 O 4.614136 3.523278 3.107273 4.620920 4.051121 16 17 18 19 20 16 H 0.000000 17 C 3.490070 0.000000 18 H 4.197264 1.121878 0.000000 19 C 2.175676 1.546362 2.214581 0.000000 20 H 2.500284 2.214785 2.357963 1.121835 0.000000 21 C 4.356862 1.508464 2.147340 2.410866 3.164689 22 C 2.825418 2.408794 3.160644 1.508600 2.150244 23 O 5.534571 2.506035 2.883217 3.620264 4.328638 24 O 3.065170 3.617274 4.317946 2.500895 2.871439 25 O 4.045464 2.396137 3.124764 2.395965 3.127281 21 22 23 24 25 21 C 0.000000 22 C 2.283822 0.000000 23 O 1.217677 3.399318 0.000000 24 O 3.402923 1.217983 4.415702 0.000000 25 O 1.399070 1.395317 2.217634 2.219280 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329379 0.768912 -0.634665 2 6 0 -1.049101 1.287392 0.018851 3 6 0 -1.054049 -1.285588 0.002653 4 6 0 -2.330779 -0.754165 -0.647089 5 1 0 -3.212436 1.152409 -0.062331 6 1 0 -2.407480 1.166543 -1.678707 7 1 0 -3.217162 -1.145713 -0.085047 8 1 0 -2.404999 -1.134117 -1.697987 9 6 0 -0.968121 0.752761 1.446676 10 1 0 -0.033916 1.134751 1.934979 11 1 0 -1.837738 1.141957 2.035466 12 6 0 -0.974622 -0.769383 1.437551 13 1 0 -0.046763 -1.165625 1.926466 14 1 0 -1.850897 -1.158003 2.016798 15 1 0 -1.051467 -2.407318 -0.001247 16 1 0 -1.041249 2.408741 0.030053 17 6 0 0.136333 -0.769292 -0.803014 18 1 0 0.088902 -1.169736 -1.849917 19 6 0 0.137643 0.777050 -0.795396 20 1 0 0.086725 1.188196 -1.837932 21 6 0 1.469968 -1.143780 -0.205821 22 6 0 1.473233 1.140015 -0.195123 23 8 0 2.009672 -2.208981 0.032516 24 8 0 2.017255 2.206713 0.027768 25 8 0 2.205788 -0.002184 0.129923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664823 0.8650563 0.6531772 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.6043595334 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213783260324 A.U. after 12 cycles Convg = 0.9480D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444748 -0.000107223 0.000032787 2 6 -0.000140716 -0.000465774 -0.000867367 3 6 -0.000191983 0.000545854 -0.000810351 4 6 0.000180946 0.000240556 0.000031860 5 1 0.000018116 -0.000073690 -0.000020630 6 1 0.000050801 -0.000007738 -0.000016159 7 1 0.000071488 0.000034491 0.000081133 8 1 -0.000003727 0.000063097 -0.000024638 9 6 -0.000062437 -0.000268637 0.000031809 10 1 0.000046903 -0.000022276 -0.000049976 11 1 0.000007769 0.000001214 0.000089848 12 6 -0.000416157 0.000164571 0.000166894 13 1 -0.000002572 0.000029685 0.000061796 14 1 0.000008415 0.000020717 0.000058567 15 1 0.000061770 -0.000045968 0.000084168 16 1 -0.000045157 -0.000162044 0.000122924 17 6 -0.002599900 -0.001139848 0.001241744 18 1 -0.000328145 -0.000208914 0.000022792 19 6 -0.002918732 0.000274891 0.000341314 20 1 -0.000053291 0.000025862 0.000078614 21 6 0.001046057 -0.003179404 -0.002688195 22 6 -0.002188844 0.000049966 -0.000161786 23 8 0.000719202 0.004772607 0.000753065 24 8 0.004505775 -0.002632626 0.000103255 25 8 0.001789671 0.002090627 0.001336532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772607 RMS 0.001182542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005115894 RMS 0.000652267 Search for a local minimum. Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 DE= -1.43D-04 DEPred=-2.88D-04 R= 4.97D-01 Trust test= 4.97D-01 RLast= 1.57D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00380 0.00533 0.00695 0.00713 0.00848 Eigenvalues --- 0.02012 0.02116 0.02286 0.02743 0.03135 Eigenvalues --- 0.03648 0.03809 0.04180 0.04353 0.04547 Eigenvalues --- 0.04558 0.04654 0.04810 0.04841 0.04964 Eigenvalues --- 0.05141 0.05458 0.05788 0.05915 0.06518 Eigenvalues --- 0.07443 0.07762 0.07935 0.07940 0.07943 Eigenvalues --- 0.07963 0.08053 0.08688 0.09043 0.09834 Eigenvalues --- 0.11146 0.11540 0.12743 0.15430 0.16668 Eigenvalues --- 0.17195 0.18875 0.22977 0.24898 0.25749 Eigenvalues --- 0.26548 0.27248 0.27581 0.29077 0.29477 Eigenvalues --- 0.29773 0.29847 0.31389 0.31456 0.31527 Eigenvalues --- 0.31580 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31584 0.31965 0.37213 0.37541 Eigenvalues --- 0.44216 0.59926 1.00828 1.08536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.04248547D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67551 0.32449 Iteration 1 RMS(Cart)= 0.00570131 RMS(Int)= 0.00008861 Iteration 2 RMS(Cart)= 0.00008091 RMS(Int)= 0.00003922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003922 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88764 -0.00038 -0.00002 -0.00079 -0.00082 2.88682 R2 2.87829 0.00039 0.00027 0.00041 0.00067 2.87896 R3 2.11652 0.00005 -0.00014 0.00036 0.00022 2.11673 R4 2.11635 -0.00003 -0.00011 0.00013 0.00002 2.11638 R5 2.88521 -0.00011 -0.00011 -0.00001 -0.00012 2.88509 R6 2.11920 0.00014 -0.00015 0.00059 0.00044 2.11964 R7 2.88566 0.00072 -0.00237 0.00522 0.00284 2.88850 R8 2.88740 -0.00028 -0.00039 0.00017 -0.00023 2.88717 R9 2.88560 -0.00034 -0.00006 -0.00064 -0.00070 2.88490 R10 2.11978 -0.00007 -0.00036 0.00042 0.00006 2.11984 R11 2.88619 0.00038 -0.00186 0.00405 0.00219 2.88839 R12 2.11690 -0.00010 -0.00008 -0.00009 -0.00017 2.11673 R13 2.11638 -0.00001 -0.00006 0.00010 0.00003 2.11641 R14 2.11877 0.00004 -0.00012 0.00029 0.00017 2.11894 R15 2.11648 -0.00008 -0.00006 -0.00008 -0.00013 2.11634 R16 2.87651 0.00037 0.00029 0.00034 0.00064 2.87715 R17 2.11866 0.00002 0.00008 -0.00008 0.00000 2.11866 R18 2.11650 -0.00005 -0.00014 0.00010 -0.00004 2.11647 R19 2.12004 0.00017 0.00076 -0.00028 0.00048 2.12052 R20 2.92220 -0.00007 0.00218 -0.00234 -0.00016 2.92204 R21 2.85058 0.00271 0.00167 0.00403 0.00573 2.85631 R22 2.11996 0.00007 0.00151 -0.00171 -0.00020 2.11976 R23 2.85084 0.00310 0.00396 0.00128 0.00522 2.85606 R24 4.31580 0.00083 0.00498 -0.00377 0.00141 4.31721 R25 2.30108 0.00484 0.00133 0.00353 0.00486 2.30593 R26 2.64386 0.00070 0.00335 -0.00315 0.00006 2.64392 R27 2.30166 0.00512 0.00301 0.00098 0.00399 2.30565 R28 2.63677 0.00219 0.00088 0.00269 0.00339 2.64015 A1 1.92149 0.00004 0.00046 -0.00032 0.00013 1.92162 A2 1.90272 -0.00004 -0.00033 0.00027 -0.00007 1.90265 A3 1.91416 -0.00004 -0.00043 0.00032 -0.00011 1.91405 A4 1.92393 0.00002 0.00016 0.00011 0.00027 1.92420 A5 1.92556 0.00001 0.00002 -0.00004 -0.00001 1.92555 A6 1.87531 0.00000 0.00010 -0.00033 -0.00022 1.87508 A7 1.90242 -0.00008 -0.00050 0.00014 -0.00036 1.90206 A8 1.92774 0.00003 -0.00010 -0.00010 -0.00020 1.92754 A9 1.88566 -0.00010 -0.00099 0.00032 -0.00066 1.88500 A10 1.91817 0.00007 0.00037 0.00068 0.00105 1.91922 A11 1.91815 0.00007 0.00002 0.00077 0.00079 1.91894 A12 1.91141 0.00000 0.00116 -0.00180 -0.00064 1.91077 A13 1.90232 -0.00008 -0.00048 0.00011 -0.00037 1.90195 A14 1.92649 0.00012 0.00051 0.00005 0.00056 1.92706 A15 1.88532 -0.00015 -0.00027 -0.00023 -0.00049 1.88483 A16 1.91899 0.00001 0.00066 -0.00051 0.00016 1.91915 A17 1.91864 0.00012 -0.00110 0.00180 0.00070 1.91934 A18 1.91178 -0.00001 0.00064 -0.00120 -0.00056 1.91121 A19 1.92149 0.00005 0.00072 -0.00057 0.00015 1.92164 A20 1.92426 0.00000 -0.00014 0.00016 0.00003 1.92429 A21 1.92513 0.00004 0.00022 0.00001 0.00023 1.92536 A22 1.90313 -0.00005 -0.00067 0.00052 -0.00014 1.90298 A23 1.91389 -0.00004 -0.00022 0.00016 -0.00006 1.91384 A24 1.87526 0.00000 0.00005 -0.00027 -0.00022 1.87503 A25 1.90941 0.00002 -0.00014 0.00050 0.00036 1.90977 A26 1.90580 -0.00003 -0.00064 0.00047 -0.00017 1.90563 A27 1.92232 -0.00002 0.00071 -0.00079 -0.00008 1.92223 A28 1.87507 -0.00002 0.00009 -0.00034 -0.00025 1.87483 A29 1.92501 -0.00001 0.00011 -0.00004 0.00008 1.92509 A30 1.92551 0.00005 -0.00016 0.00022 0.00006 1.92557 A31 1.92186 0.00009 0.00043 -0.00008 0.00035 1.92221 A32 1.91066 -0.00006 -0.00056 0.00025 -0.00031 1.91034 A33 1.90498 -0.00006 -0.00006 -0.00004 -0.00009 1.90488 A34 1.92545 -0.00003 0.00016 -0.00034 -0.00017 1.92528 A35 1.92539 0.00003 -0.00006 0.00029 0.00022 1.92562 A36 1.87479 0.00002 0.00007 -0.00008 -0.00001 1.87478 A37 1.91627 -0.00010 0.00163 -0.00112 0.00052 1.91679 A38 1.91357 0.00013 0.00075 -0.00088 -0.00015 1.91342 A39 1.97829 -0.00019 0.00217 -0.00600 -0.00384 1.97445 A40 1.94075 0.00004 -0.00364 0.00496 0.00131 1.94206 A41 1.89463 0.00033 -0.00172 0.00543 0.00369 1.89832 A42 1.81889 -0.00020 0.00056 -0.00217 -0.00156 1.81733 A43 1.91364 -0.00008 0.00019 -0.00022 -0.00002 1.91363 A44 1.91535 0.00001 0.00170 -0.00285 -0.00115 1.91420 A45 1.97736 -0.00004 0.00516 -0.00981 -0.00468 1.97268 A46 1.94107 0.00006 -0.00387 0.00708 0.00321 1.94428 A47 1.81657 0.00001 -0.00007 0.00118 0.00116 1.81773 A48 1.89841 0.00005 -0.00344 0.00512 0.00170 1.90011 A49 1.32314 0.00025 0.00003 0.00101 0.00101 1.32415 A50 2.32748 -0.00036 0.00209 -0.00113 0.00085 2.32833 A51 1.93630 0.00096 -0.00123 0.00290 0.00180 1.93809 A52 2.01941 -0.00059 -0.00107 -0.00176 -0.00308 2.01632 A53 1.32459 -0.00006 -0.00057 -0.00002 -0.00061 1.32398 A54 2.31715 0.00068 0.00098 0.00701 0.00790 2.32505 A55 1.93964 0.00025 -0.00104 0.00032 -0.00069 1.93895 A56 2.02616 -0.00093 -0.00003 -0.00675 -0.00697 2.01919 A57 3.65062 -0.00011 0.00212 -0.00012 0.00186 3.65247 A58 3.64174 0.00061 0.00041 0.00699 0.00729 3.64903 A59 3.14196 -0.00031 -0.00018 -0.02222 -0.02239 3.11957 A60 3.16744 -0.00028 -0.00763 -0.03124 -0.03886 3.12858 D1 -1.03369 0.00002 0.00054 -0.00069 -0.00014 -1.03383 D2 3.14040 -0.00003 0.00046 -0.00155 -0.00109 3.13931 D3 1.05011 0.00001 -0.00028 0.00051 0.00022 1.05033 D4 1.07881 0.00005 0.00082 -0.00058 0.00023 1.07905 D5 -1.03029 0.00000 0.00074 -0.00144 -0.00071 -1.03100 D6 -3.12057 0.00004 -0.00001 0.00061 0.00059 -3.11998 D7 3.12763 0.00001 0.00050 -0.00064 -0.00014 3.12749 D8 1.01853 -0.00005 0.00042 -0.00150 -0.00108 1.01745 D9 -1.07175 -0.00001 -0.00033 0.00055 0.00022 -1.07153 D10 0.00379 0.00001 0.00050 -0.00037 0.00013 0.00392 D11 2.10427 -0.00002 0.00004 0.00002 0.00006 2.10433 D12 -2.11066 0.00001 0.00015 -0.00021 -0.00005 -2.11071 D13 -2.09596 0.00002 0.00052 -0.00056 -0.00005 -2.09601 D14 0.00452 -0.00001 0.00006 -0.00018 -0.00012 0.00441 D15 2.07278 0.00002 0.00017 -0.00040 -0.00023 2.07255 D16 2.11885 -0.00001 0.00027 -0.00021 0.00006 2.11892 D17 -2.06386 -0.00003 -0.00018 0.00018 0.00000 -2.06386 D18 0.00440 -0.00001 -0.00007 -0.00005 -0.00012 0.00428 D19 -3.13525 -0.00003 -0.00066 0.00114 0.00049 -3.13476 D20 -1.08765 -0.00005 -0.00099 0.00129 0.00030 -1.08735 D21 1.02929 -0.00002 -0.00116 0.00137 0.00021 1.02950 D22 -1.02029 0.00000 -0.00086 0.00153 0.00066 -1.01963 D23 1.02730 -0.00002 -0.00120 0.00168 0.00048 1.02778 D24 -3.13894 0.00002 -0.00136 0.00176 0.00039 -3.13855 D25 1.08445 0.00009 0.00082 0.00022 0.00104 1.08549 D26 3.13204 0.00007 0.00049 0.00037 0.00085 3.13290 D27 -1.03420 0.00011 0.00032 0.00045 0.00076 -1.03344 D28 -1.04916 0.00002 -0.00124 0.00070 -0.00055 -1.04971 D29 1.08771 0.00005 -0.00484 0.00753 0.00269 1.09040 D30 -3.06994 0.00009 -0.00443 0.00529 0.00084 -3.06910 D31 1.02466 -0.00009 -0.00241 0.00150 -0.00092 1.02374 D32 -3.12166 -0.00006 -0.00601 0.00832 0.00232 -3.11934 D33 -0.99612 -0.00002 -0.00561 0.00609 0.00047 -0.99565 D34 3.13347 0.00004 -0.00121 0.00168 0.00047 3.13394 D35 -1.01284 0.00007 -0.00480 0.00851 0.00371 -1.00913 D36 1.11269 0.00011 -0.00440 0.00627 0.00186 1.11455 D37 1.02945 -0.00003 -0.00097 0.00078 -0.00018 1.02927 D38 -1.08373 -0.00003 -0.00082 0.00060 -0.00022 -1.08395 D39 -3.13257 0.00002 -0.00037 0.00053 0.00017 -3.13240 D40 3.13872 0.00000 -0.00013 0.00026 0.00013 3.13884 D41 1.02554 0.00000 0.00001 0.00008 0.00009 1.02563 D42 -1.02331 0.00005 0.00046 0.00001 0.00048 -1.02283 D43 -1.05468 -0.00003 0.00078 -0.00131 -0.00053 -1.05521 D44 3.11532 -0.00004 0.00093 -0.00149 -0.00056 3.11476 D45 1.06648 0.00002 0.00138 -0.00156 -0.00018 1.06630 D46 -1.03458 0.00004 0.00037 -0.00011 0.00026 -1.03432 D47 3.12891 0.00006 0.00026 0.00019 0.00045 3.12936 D48 1.08141 0.00010 0.00053 0.00016 0.00069 1.08210 D49 3.13475 -0.00005 -0.00037 0.00006 -0.00030 3.13445 D50 1.01505 -0.00003 -0.00048 0.00037 -0.00011 1.01494 D51 -1.03245 0.00000 -0.00021 0.00034 0.00013 -1.03231 D52 1.02873 -0.00012 -0.00089 0.00073 -0.00015 1.02858 D53 -1.09097 -0.00010 -0.00100 0.00103 0.00004 -1.09093 D54 -3.13847 -0.00007 -0.00073 0.00100 0.00028 -3.13819 D55 -1.09132 -0.00003 0.00054 -0.00251 -0.00197 -1.09329 D56 1.04570 0.00003 -0.00246 0.00237 -0.00010 1.04560 D57 3.06988 -0.00025 0.00006 -0.00456 -0.00446 3.06542 D58 3.11809 0.00009 0.00190 -0.00353 -0.00163 3.11646 D59 -1.02807 0.00015 -0.00109 0.00135 0.00024 -1.02783 D60 0.99611 -0.00012 0.00143 -0.00558 -0.00412 0.99199 D61 1.00773 0.00001 0.00137 -0.00328 -0.00191 1.00581 D62 -3.13844 0.00008 -0.00163 0.00160 -0.00004 -3.13848 D63 -1.11426 -0.00020 0.00089 -0.00533 -0.00441 -1.11866 D64 0.00424 0.00000 0.00061 -0.00075 -0.00014 0.00410 D65 2.11510 -0.00003 0.00029 -0.00071 -0.00041 2.11469 D66 -2.09951 0.00000 0.00044 -0.00083 -0.00039 -2.09989 D67 -2.10508 0.00000 0.00025 -0.00083 -0.00058 -2.10566 D68 0.00578 -0.00003 -0.00007 -0.00079 -0.00086 0.00492 D69 2.07436 -0.00001 0.00008 -0.00092 -0.00083 2.07353 D70 2.10937 -0.00001 0.00017 -0.00053 -0.00036 2.10901 D71 -2.06295 -0.00004 -0.00015 -0.00049 -0.00063 -2.06359 D72 0.00563 -0.00001 0.00000 -0.00061 -0.00061 0.00502 D73 0.00311 -0.00006 0.00250 -0.00212 0.00037 0.00348 D74 -2.11838 -0.00006 0.00277 -0.00305 -0.00028 -2.11866 D75 2.12361 -0.00014 0.00865 -0.01312 -0.00449 2.11912 D76 2.12549 -0.00008 0.00266 -0.00087 0.00179 2.12728 D77 0.00400 -0.00008 0.00293 -0.00179 0.00113 0.00514 D78 -2.03719 -0.00016 0.00881 -0.01186 -0.00307 -2.04026 D79 -2.11979 0.00022 -0.00078 0.00667 0.00588 -2.11391 D80 2.04191 0.00022 -0.00051 0.00574 0.00522 2.04713 D81 0.00072 0.00013 0.00537 -0.00433 0.00102 0.00173 D82 -2.07990 -0.00001 -0.00598 0.00850 0.00253 -2.07737 D83 1.06133 0.00029 -0.00580 0.03072 0.02492 1.08625 D84 -2.07934 -0.00058 -0.01954 0.00935 -0.01021 -2.08955 D85 2.06922 0.00001 -0.00827 0.01002 0.00177 2.07100 D86 -1.07273 0.00032 -0.00809 0.03225 0.02417 -1.04857 D87 2.06978 -0.00056 -0.02183 0.01088 -0.01097 2.05882 D88 -0.00047 -0.00009 -0.00355 0.00286 -0.00067 -0.00115 D89 3.14075 0.00022 -0.00337 0.02509 0.02172 -3.12071 D90 0.00008 -0.00065 -0.01711 0.00372 -0.01341 -0.01333 D91 2.07708 -0.00020 -0.00060 -0.00182 -0.00242 2.07466 D92 -1.09036 0.00008 0.00703 0.02942 0.03644 -1.05392 D93 2.07622 0.00031 0.01081 -0.00086 0.00992 2.08614 D94 -0.00047 -0.00009 -0.00354 0.00286 -0.00067 -0.00115 D95 3.11527 0.00020 0.00409 0.03410 0.03819 -3.12973 D96 -0.00133 0.00043 0.00788 0.00381 0.01166 0.01033 D97 -2.07112 -0.00018 0.00255 -0.00837 -0.00581 -2.07693 D98 1.04462 0.00010 0.01018 0.02287 0.03305 1.07768 D99 -2.07198 0.00033 0.01396 -0.00742 0.00653 -2.06545 D100 0.00049 0.00009 0.00363 -0.00293 0.00069 0.00117 Item Value Threshold Converged? Maximum Force 0.005116 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.061646 0.001800 NO RMS Displacement 0.005703 0.001200 NO Predicted change in Energy=-1.011640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782756 0.316525 -0.013947 2 6 0 0.743193 0.326456 0.057230 3 6 0 -0.154165 2.737276 -0.020945 4 6 0 -1.314200 1.743661 -0.056904 5 1 0 -1.101719 -0.243665 -0.929990 6 1 0 -1.197928 -0.226660 0.873094 7 1 0 -1.907491 1.908505 -0.992593 8 1 0 -1.997260 1.930497 0.810748 9 6 0 1.292736 1.052378 -1.168299 10 1 0 2.413261 1.057743 -1.127154 11 1 0 0.993821 0.493686 -2.091736 12 6 0 0.759108 2.477510 -1.216364 13 1 0 1.606874 3.211084 -1.204963 14 1 0 0.183025 2.645605 -2.162007 15 1 0 -0.539660 3.790171 -0.055247 16 1 0 1.140566 -0.721902 0.091513 17 6 0 0.615349 2.517732 1.281307 18 1 0 -0.050561 2.734719 2.158038 19 6 0 1.151952 1.068351 1.329594 20 1 0 0.765747 0.518655 2.227899 21 6 0 1.856072 3.374207 1.389355 22 6 0 2.648399 1.232708 1.463206 23 8 0 2.042443 4.579661 1.423244 24 8 0 3.572833 0.439707 1.535376 25 8 0 3.003895 2.583085 1.508138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527641 0.000000 3 C 2.501042 2.573600 0.000000 4 C 1.523481 2.500873 1.527824 0.000000 5 H 1.120127 2.168719 3.257335 2.181030 0.000000 6 H 1.119937 2.177045 3.267057 2.181875 1.805729 7 H 2.181095 3.260542 2.169127 1.120125 2.298918 8 H 2.181753 3.263560 2.177064 1.119955 2.925601 9 C 2.486297 1.526722 2.499765 2.917051 2.733117 10 H 3.464557 2.174091 3.261319 3.938259 3.753347 11 H 2.739492 2.169985 3.261862 3.321135 2.506916 12 C 2.914277 2.499866 1.526621 2.486260 3.309000 13 H 3.937934 3.264989 2.174316 3.464686 4.398565 14 H 3.312327 3.258413 2.169389 2.736173 3.393569 15 H 3.482387 3.695360 1.121771 2.188177 4.165683 16 H 2.188292 1.121667 3.695253 3.482371 2.509984 17 C 2.911648 2.513244 1.528468 2.472480 3.932361 18 H 3.331860 3.292897 2.181446 2.735863 4.417196 19 C 2.472538 1.528529 2.513008 2.908665 3.450527 20 H 2.732141 2.179278 3.290261 3.323725 3.747108 21 C 4.275756 3.507398 2.536864 3.847203 5.216980 22 C 3.846323 2.535325 3.510099 4.274810 4.687264 23 O 5.312400 4.652289 3.210164 4.636895 6.219962 24 O 4.624580 3.194465 4.646663 5.302712 5.328833 25 O 4.668273 3.508316 3.512153 4.669041 5.548969 6 7 8 9 10 6 H 0.000000 7 H 2.922875 0.000000 8 H 2.301335 1.805708 0.000000 9 C 3.465058 3.317420 3.938501 0.000000 10 H 4.323351 4.405768 4.895902 1.121293 0.000000 11 H 3.756711 3.409903 4.408560 1.119920 1.806485 12 C 3.938066 2.735797 3.464963 1.522522 2.181724 13 H 4.899318 3.754007 4.323514 2.181752 2.300694 14 H 4.400997 2.506212 3.755302 2.181121 2.926803 15 H 4.174933 2.508036 2.516532 3.477366 4.163518 16 H 2.514894 4.169530 4.171148 2.181365 2.504404 17 C 3.314558 3.450580 2.718823 2.933715 3.341367 18 H 3.425973 3.749305 2.500320 3.962226 4.435668 19 C 2.721650 3.931743 3.306061 2.501908 2.761634 20 H 2.499402 4.410153 3.411132 3.478036 3.776413 21 C 4.749703 4.688961 4.155388 3.499976 3.465441 22 C 4.155986 5.219558 4.742864 2.965664 2.606888 23 O 5.822661 5.345402 4.869540 4.440707 4.364165 24 O 4.862389 6.211437 5.811496 3.589439 2.969115 25 O 5.094435 5.552516 5.091540 3.526252 3.101658 11 12 13 14 15 11 H 0.000000 12 C 2.181038 0.000000 13 H 2.923432 1.121146 0.000000 14 H 2.300670 1.119986 1.806391 0.000000 15 H 4.167213 2.181300 2.502957 2.504146 0.000000 16 H 2.503151 3.477398 4.167335 4.163574 4.817002 17 C 3.951888 2.502128 2.765031 3.472703 2.177045 18 H 4.916659 3.479700 3.779390 4.327273 2.500365 19 C 3.472858 2.936317 3.349961 3.951940 3.491080 20 H 4.325723 3.962336 4.443108 4.912714 4.197578 21 C 4.599877 2.966002 2.611359 3.992758 2.828326 22 C 3.990162 3.507000 3.481074 4.606139 4.360050 23 O 5.490891 3.610196 2.995028 4.477950 3.078390 24 O 4.450860 4.431903 4.365202 5.479729 5.537896 25 O 4.622238 3.531732 3.115601 4.629383 4.056848 16 17 18 19 20 16 H 0.000000 17 C 3.490944 0.000000 18 H 4.199707 1.122131 0.000000 19 C 2.176690 1.546279 2.215658 0.000000 20 H 2.498723 2.216972 2.362664 1.121727 0.000000 21 C 4.355967 1.511494 2.152921 2.411706 3.169565 22 C 2.824112 2.411983 3.165946 1.511363 2.153835 23 O 5.540168 2.511632 2.885204 3.623678 4.332343 24 O 3.057777 3.623458 4.334025 2.509622 2.892327 25 O 4.049910 2.400182 3.126510 2.399165 3.128776 21 22 23 24 25 21 C 0.000000 22 C 2.284568 0.000000 23 O 1.220247 3.401598 0.000000 24 O 3.402922 1.220097 4.415188 0.000000 25 O 1.399100 1.397109 2.217636 2.217770 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333749 0.757289 -0.637474 2 6 0 -1.053373 1.284604 0.007710 3 6 0 -1.051659 -1.288988 0.013838 4 6 0 -2.331317 -0.766190 -0.636857 5 1 0 -3.216256 1.143780 -0.066081 6 1 0 -2.415752 1.145753 -1.684675 7 1 0 -3.215064 -1.155136 -0.069061 8 1 0 -2.407598 -1.155568 -1.684171 9 6 0 -0.967510 0.762450 1.439793 10 1 0 -0.033316 1.151150 1.923002 11 1 0 -1.836793 1.154350 2.027145 12 6 0 -0.969971 -0.760065 1.443572 13 1 0 -0.039616 -1.149513 1.933204 14 1 0 -1.843488 -1.146310 2.028509 15 1 0 -1.045763 -2.410729 0.019622 16 1 0 -1.048154 2.406259 0.008102 17 6 0 0.135690 -0.776607 -0.800951 18 1 0 0.087408 -1.187945 -1.843855 19 6 0 0.132932 0.769657 -0.807098 20 1 0 0.077895 1.174687 -1.851700 21 6 0 1.472155 -1.140687 -0.196036 22 6 0 1.468873 1.143850 -0.207548 23 8 0 2.025558 -2.202962 0.037026 24 8 0 2.003280 2.212168 0.040939 25 8 0 2.211670 0.005463 0.115317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663630 0.8640424 0.6525784 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4474885536 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213844043217 A.U. after 12 cycles Convg = 0.5313D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117353 0.000050224 0.000053611 2 6 0.000122739 -0.000111865 -0.000164450 3 6 -0.000133448 0.000199913 0.000063032 4 6 0.000142829 0.000076844 0.000058443 5 1 0.000003920 0.000004704 0.000021557 6 1 0.000010925 0.000014729 -0.000012759 7 1 0.000032524 0.000000226 0.000027764 8 1 0.000017131 0.000014869 -0.000018758 9 6 -0.000033798 -0.000080000 0.000183114 10 1 -0.000007210 -0.000019595 -0.000018976 11 1 -0.000016312 -0.000002344 0.000051373 12 6 -0.000129456 0.000014685 0.000185545 13 1 0.000034433 0.000024776 0.000007627 14 1 0.000022163 -0.000013476 0.000035524 15 1 0.000053839 -0.000106584 0.000101662 16 1 -0.000012478 0.000048659 0.000060332 17 6 -0.000297425 -0.000141992 -0.000623366 18 1 0.000258644 -0.000053393 -0.000236370 19 6 -0.000575714 -0.000267922 0.000007573 20 1 0.000029151 0.000348933 0.000075977 21 6 0.000796698 0.000684156 0.001667376 22 6 0.000522601 -0.000719653 -0.001761260 23 8 -0.000517237 -0.000645744 -0.000691142 24 8 -0.000145005 -0.000189422 0.000767646 25 8 -0.000296864 0.000869271 0.000158926 ------------------------------------------------------------------- Cartesian Forces: Max 0.001761260 RMS 0.000398456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000736109 RMS 0.000136162 Search for a local minimum. Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 DE= -6.08D-05 DEPred=-1.01D-04 R= 6.01D-01 SS= 1.41D+00 RLast= 9.43D-02 DXNew= 6.0000D-01 2.8294D-01 Trust test= 6.01D-01 RLast= 9.43D-02 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00382 0.00616 0.00711 0.00823 0.01092 Eigenvalues --- 0.02014 0.02128 0.02280 0.02884 0.03135 Eigenvalues --- 0.03670 0.03838 0.04202 0.04351 0.04532 Eigenvalues --- 0.04576 0.04659 0.04823 0.04847 0.04960 Eigenvalues --- 0.05140 0.05457 0.05799 0.05874 0.06511 Eigenvalues --- 0.07441 0.07622 0.07937 0.07942 0.07945 Eigenvalues --- 0.07961 0.08054 0.08654 0.08942 0.09838 Eigenvalues --- 0.11170 0.11685 0.12738 0.15340 0.16212 Eigenvalues --- 0.17481 0.18737 0.22846 0.24827 0.25752 Eigenvalues --- 0.26204 0.27248 0.27586 0.28449 0.29524 Eigenvalues --- 0.29760 0.29857 0.31337 0.31443 0.31527 Eigenvalues --- 0.31577 0.31580 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31584 0.31897 0.37246 0.37603 Eigenvalues --- 0.42287 0.59817 0.98967 1.08973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.18362595D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59982 0.27455 0.12563 Iteration 1 RMS(Cart)= 0.00307120 RMS(Int)= 0.00003390 Iteration 2 RMS(Cart)= 0.00003223 RMS(Int)= 0.00001786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88682 -0.00014 0.00032 -0.00082 -0.00050 2.88632 R2 2.87896 0.00000 -0.00016 0.00053 0.00037 2.87933 R3 2.11673 -0.00002 -0.00014 0.00016 0.00002 2.11675 R4 2.11638 -0.00002 -0.00005 0.00002 -0.00003 2.11634 R5 2.88509 -0.00023 0.00001 -0.00050 -0.00050 2.88459 R6 2.11964 -0.00005 -0.00023 0.00028 0.00004 2.11968 R7 2.88850 -0.00024 -0.00205 0.00259 0.00053 2.88903 R8 2.88717 -0.00020 -0.00006 -0.00050 -0.00056 2.88661 R9 2.88490 -0.00016 0.00026 -0.00077 -0.00051 2.88439 R10 2.11984 -0.00012 -0.00016 -0.00001 -0.00017 2.11967 R11 2.88839 -0.00035 -0.00160 0.00149 -0.00011 2.88828 R12 2.11673 -0.00004 0.00004 -0.00017 -0.00014 2.11659 R13 2.11641 -0.00002 -0.00004 0.00001 -0.00003 2.11638 R14 2.11894 -0.00001 -0.00011 0.00015 0.00004 2.11898 R15 2.11634 -0.00004 0.00003 -0.00015 -0.00012 2.11623 R16 2.87715 0.00010 -0.00014 0.00069 0.00055 2.87770 R17 2.11866 0.00004 0.00003 0.00003 0.00006 2.11872 R18 2.11647 -0.00004 -0.00004 -0.00004 -0.00008 2.11638 R19 2.12052 -0.00035 0.00010 -0.00058 -0.00048 2.12004 R20 2.92204 -0.00009 0.00091 -0.00143 -0.00054 2.92150 R21 2.85631 0.00007 -0.00164 0.00407 0.00243 2.85874 R22 2.11976 -0.00012 0.00067 -0.00105 -0.00038 2.11938 R23 2.85606 0.00029 -0.00056 0.00441 0.00385 2.85991 R24 4.31721 0.00019 0.00136 -0.00168 -0.00022 4.31699 R25 2.30593 -0.00074 -0.00143 0.00184 0.00041 2.30634 R26 2.64392 -0.00035 0.00127 -0.00182 -0.00061 2.64331 R27 2.30565 0.00006 -0.00043 0.00130 0.00087 2.30652 R28 2.64015 0.00069 -0.00101 0.00325 0.00216 2.64232 A1 1.92162 0.00001 0.00012 0.00029 0.00042 1.92204 A2 1.90265 -0.00001 -0.00010 -0.00010 -0.00021 1.90244 A3 1.91405 0.00001 -0.00012 0.00010 -0.00002 1.91402 A4 1.92420 0.00002 -0.00005 -0.00003 -0.00007 1.92413 A5 1.92555 -0.00002 0.00001 -0.00002 -0.00001 1.92554 A6 1.87508 0.00000 0.00013 -0.00025 -0.00013 1.87496 A7 1.90206 0.00005 -0.00005 -0.00015 -0.00019 1.90187 A8 1.92754 0.00001 0.00004 0.00031 0.00035 1.92789 A9 1.88500 -0.00008 -0.00012 -0.00010 -0.00022 1.88478 A10 1.91922 0.00003 -0.00028 0.00113 0.00086 1.92008 A11 1.91894 -0.00006 -0.00031 -0.00020 -0.00051 1.91843 A12 1.91077 0.00004 0.00071 -0.00101 -0.00031 1.91046 A13 1.90195 0.00002 -0.00004 0.00000 -0.00004 1.90191 A14 1.92706 0.00000 -0.00003 0.00047 0.00045 1.92750 A15 1.88483 -0.00002 0.00009 -0.00120 -0.00111 1.88372 A16 1.91915 0.00006 0.00019 0.00057 0.00077 1.91991 A17 1.91934 -0.00005 -0.00071 0.00092 0.00021 1.91956 A18 1.91121 -0.00001 0.00047 -0.00078 -0.00031 1.91091 A19 1.92164 0.00003 0.00022 -0.00004 0.00017 1.92182 A20 1.92429 0.00000 -0.00006 0.00020 0.00014 1.92443 A21 1.92536 0.00000 -0.00001 0.00000 -0.00001 1.92536 A22 1.90298 0.00000 -0.00020 0.00023 0.00003 1.90302 A23 1.91384 -0.00003 -0.00006 -0.00020 -0.00026 1.91358 A24 1.87503 0.00001 0.00011 -0.00019 -0.00008 1.87495 A25 1.90977 0.00001 -0.00020 0.00020 0.00000 1.90978 A26 1.90563 -0.00002 -0.00018 0.00006 -0.00012 1.90551 A27 1.92223 -0.00002 0.00031 -0.00022 0.00009 1.92232 A28 1.87483 0.00000 0.00013 -0.00025 -0.00012 1.87471 A29 1.92509 0.00001 0.00001 0.00006 0.00007 1.92516 A30 1.92557 0.00002 -0.00009 0.00016 0.00007 1.92564 A31 1.92221 0.00002 0.00003 0.00040 0.00043 1.92264 A32 1.91034 0.00000 -0.00009 0.00015 0.00005 1.91040 A33 1.90488 -0.00001 0.00002 -0.00031 -0.00029 1.90459 A34 1.92528 0.00000 0.00013 -0.00016 -0.00003 1.92525 A35 1.92562 -0.00002 -0.00011 -0.00003 -0.00014 1.92547 A36 1.87478 0.00001 0.00003 -0.00006 -0.00003 1.87476 A37 1.91679 -0.00001 0.00042 -0.00147 -0.00105 1.91574 A38 1.91342 0.00002 0.00035 0.00020 0.00055 1.91396 A39 1.97445 0.00004 0.00238 -0.00223 0.00015 1.97460 A40 1.94206 0.00000 -0.00194 0.00264 0.00071 1.94277 A41 1.89832 -0.00011 -0.00215 0.00210 -0.00005 1.89828 A42 1.81733 0.00006 0.00084 -0.00108 -0.00023 1.81710 A43 1.91363 0.00008 0.00008 0.00011 0.00019 1.91381 A44 1.91420 0.00009 0.00112 -0.00028 0.00084 1.91504 A45 1.97268 -0.00006 0.00387 -0.00513 -0.00126 1.97142 A46 1.94428 -0.00014 -0.00278 0.00222 -0.00055 1.94373 A47 1.81773 0.00001 -0.00049 0.00026 -0.00022 1.81751 A48 1.90011 0.00002 -0.00201 0.00291 0.00092 1.90102 A49 1.32415 -0.00001 -0.00039 0.00095 0.00054 1.32469 A50 2.32833 -0.00040 0.00047 -0.00272 -0.00228 2.32604 A51 1.93809 0.00016 -0.00119 0.00256 0.00140 1.93950 A52 2.01632 0.00025 0.00082 0.00056 0.00129 2.01761 A53 1.32398 -0.00007 0.00002 -0.00011 -0.00011 1.32388 A54 2.32505 -0.00006 -0.00278 0.00333 0.00049 2.32554 A55 1.93895 -0.00018 -0.00012 0.00010 -0.00003 1.93892 A56 2.01919 0.00024 0.00278 -0.00341 -0.00076 2.01843 A57 3.65247 -0.00041 0.00008 -0.00177 -0.00174 3.65073 A58 3.64903 -0.00013 -0.00276 0.00322 0.00039 3.64942 A59 3.11957 0.00029 0.00889 0.01575 0.02465 3.14422 A60 3.12858 0.00044 0.01260 0.01472 0.02732 3.15590 D1 -1.03383 0.00003 0.00027 0.00099 0.00126 -1.03257 D2 3.13931 -0.00005 0.00062 -0.00051 0.00011 3.13942 D3 1.05033 -0.00006 -0.00020 0.00061 0.00041 1.05074 D4 1.07905 0.00005 0.00022 0.00108 0.00130 1.08034 D5 -1.03100 -0.00003 0.00057 -0.00043 0.00014 -1.03085 D6 -3.11998 -0.00004 -0.00024 0.00069 0.00045 -3.11953 D7 3.12749 0.00005 0.00025 0.00077 0.00102 3.12851 D8 1.01745 -0.00003 0.00060 -0.00073 -0.00014 1.01731 D9 -1.07153 -0.00004 -0.00022 0.00038 0.00016 -1.07137 D10 0.00392 -0.00002 0.00014 -0.00175 -0.00161 0.00231 D11 2.10433 -0.00001 -0.00001 -0.00136 -0.00137 2.10296 D12 -2.11071 0.00000 0.00008 -0.00147 -0.00139 -2.11211 D13 -2.09601 -0.00002 0.00022 -0.00179 -0.00157 -2.09758 D14 0.00441 -0.00001 0.00007 -0.00140 -0.00133 0.00307 D15 2.07255 0.00000 0.00016 -0.00151 -0.00135 2.07119 D16 2.11892 -0.00002 0.00008 -0.00145 -0.00137 2.11755 D17 -2.06386 -0.00001 -0.00007 -0.00106 -0.00113 -2.06498 D18 0.00428 0.00000 0.00002 -0.00117 -0.00115 0.00313 D19 -3.13476 -0.00004 -0.00045 0.00132 0.00087 -3.13389 D20 -1.08735 -0.00005 -0.00051 0.00117 0.00066 -1.08669 D21 1.02950 -0.00005 -0.00053 0.00126 0.00073 1.03023 D22 -1.01963 0.00002 -0.00060 0.00232 0.00172 -1.01791 D23 1.02778 0.00001 -0.00066 0.00216 0.00151 1.02929 D24 -3.13855 0.00002 -0.00068 0.00226 0.00157 -3.13698 D25 1.08549 0.00006 -0.00010 0.00166 0.00156 1.08704 D26 3.13290 0.00005 -0.00015 0.00150 0.00135 3.13424 D27 -1.03344 0.00005 -0.00018 0.00159 0.00141 -1.03202 D28 -1.04971 0.00002 -0.00026 0.00294 0.00268 -1.04703 D29 1.09040 -0.00005 -0.00295 0.00561 0.00266 1.09306 D30 -3.06910 0.00000 -0.00205 0.00564 0.00358 -3.06552 D31 1.02374 0.00000 -0.00057 0.00259 0.00202 1.02576 D32 -3.11934 -0.00007 -0.00326 0.00525 0.00200 -3.11734 D33 -0.99565 -0.00002 -0.00236 0.00528 0.00292 -0.99273 D34 3.13394 0.00003 -0.00066 0.00322 0.00256 3.13651 D35 -1.00913 -0.00004 -0.00334 0.00588 0.00255 -1.00659 D36 1.11455 0.00001 -0.00245 0.00592 0.00347 1.11802 D37 1.02927 -0.00004 -0.00030 0.00072 0.00042 1.02969 D38 -1.08395 -0.00005 -0.00023 0.00035 0.00012 -1.08383 D39 -3.13240 -0.00004 -0.00021 0.00056 0.00035 -3.13205 D40 3.13884 0.00004 -0.00010 0.00172 0.00162 3.14046 D41 1.02563 0.00003 -0.00003 0.00135 0.00132 1.02695 D42 -1.02283 0.00004 -0.00001 0.00156 0.00155 -1.02128 D43 -1.05521 0.00002 0.00051 0.00031 0.00083 -1.05438 D44 3.11476 0.00001 0.00058 -0.00006 0.00053 3.11529 D45 1.06630 0.00002 0.00061 0.00015 0.00076 1.06706 D46 -1.03432 0.00004 0.00004 0.00158 0.00162 -1.03270 D47 3.12936 0.00003 -0.00008 0.00142 0.00135 3.13070 D48 1.08210 0.00003 -0.00007 0.00159 0.00152 1.08362 D49 3.13445 -0.00001 -0.00002 0.00064 0.00061 3.13507 D50 1.01494 -0.00002 -0.00014 0.00048 0.00034 1.01528 D51 -1.03231 -0.00002 -0.00013 0.00065 0.00051 -1.03180 D52 1.02858 0.00000 -0.00028 0.00065 0.00037 1.02895 D53 -1.09093 -0.00001 -0.00040 0.00050 0.00010 -1.09083 D54 -3.13819 -0.00001 -0.00039 0.00067 0.00027 -3.13792 D55 -1.09329 -0.00003 0.00100 0.00080 0.00179 -1.09150 D56 1.04560 -0.00002 -0.00091 0.00326 0.00235 1.04795 D57 3.06542 0.00010 0.00181 0.00070 0.00251 3.06793 D58 3.11646 -0.00001 0.00139 0.00099 0.00238 3.11884 D59 -1.02783 0.00000 -0.00052 0.00345 0.00293 -1.02490 D60 0.99199 0.00012 0.00220 0.00089 0.00310 0.99508 D61 1.00581 -0.00004 0.00130 0.00020 0.00149 1.00731 D62 -3.13848 -0.00003 -0.00061 0.00266 0.00204 -3.13643 D63 -1.11866 0.00009 0.00211 0.00010 0.00221 -1.11645 D64 0.00410 0.00000 0.00029 -0.00225 -0.00196 0.00214 D65 2.11469 0.00001 0.00028 -0.00192 -0.00164 2.11305 D66 -2.09989 0.00001 0.00033 -0.00211 -0.00178 -2.10167 D67 -2.10566 0.00000 0.00033 -0.00240 -0.00207 -2.10773 D68 0.00492 0.00000 0.00032 -0.00206 -0.00175 0.00318 D69 2.07353 0.00000 0.00037 -0.00225 -0.00189 2.07164 D70 2.10901 -0.00002 0.00021 -0.00222 -0.00201 2.10699 D71 -2.06359 -0.00001 0.00020 -0.00189 -0.00169 -2.06528 D72 0.00502 -0.00002 0.00024 -0.00208 -0.00183 0.00319 D73 0.00348 0.00002 0.00082 -0.00441 -0.00360 -0.00012 D74 -2.11866 -0.00005 0.00119 -0.00561 -0.00442 -2.12308 D75 2.11912 -0.00001 0.00515 -0.01026 -0.00511 2.11401 D76 2.12728 0.00002 0.00031 -0.00439 -0.00408 2.12320 D77 0.00514 -0.00005 0.00068 -0.00558 -0.00491 0.00023 D78 -2.04026 -0.00001 0.00464 -0.01024 -0.00559 -2.04586 D79 -2.11391 -0.00008 -0.00266 -0.00126 -0.00393 -2.11783 D80 2.04713 -0.00015 -0.00229 -0.00246 -0.00475 2.04239 D81 0.00173 -0.00011 0.00167 -0.00711 -0.00544 -0.00370 D82 -2.07737 -0.00001 -0.00333 0.00631 0.00300 -2.07437 D83 1.08625 -0.00031 -0.01222 -0.00944 -0.02165 1.06460 D84 -2.08955 -0.00002 -0.00348 0.00652 0.00304 -2.08651 D85 2.07100 0.00005 -0.00391 0.00818 0.00428 2.07527 D86 -1.04857 -0.00024 -0.01280 -0.00757 -0.02037 -1.06894 D87 2.05882 0.00005 -0.00406 0.00838 0.00432 2.06313 D88 -0.00115 0.00007 -0.00111 0.00470 0.00360 0.00245 D89 -3.12071 -0.00022 -0.01000 -0.01105 -0.02105 3.14142 D90 -0.01333 0.00007 -0.00126 0.00490 0.00364 -0.00969 D91 2.07466 0.00014 0.00073 0.00231 0.00303 2.07769 D92 -1.05392 -0.00030 -0.01186 -0.01241 -0.02428 -1.07820 D93 2.08614 0.00018 0.00022 0.00505 0.00525 2.09139 D94 -0.00115 0.00007 -0.00110 0.00470 0.00360 0.00245 D95 -3.12973 -0.00036 -0.01370 -0.01002 -0.02372 3.12974 D96 0.01033 0.00011 -0.00162 0.00744 0.00582 0.01615 D97 -2.07693 0.00023 0.00331 0.00060 0.00392 -2.07301 D98 1.07768 -0.00021 -0.00929 -0.01412 -0.02340 1.05428 D99 -2.06545 0.00027 0.00279 0.00334 0.00614 -2.05932 D100 0.00117 -0.00007 0.00113 -0.00481 -0.00368 -0.00251 Item Value Threshold Converged? Maximum Force 0.000736 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.021979 0.001800 NO RMS Displacement 0.003072 0.001200 NO Predicted change in Energy=-3.520423D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783235 0.316985 -0.014032 2 6 0 0.742515 0.325349 0.055951 3 6 0 -0.153689 2.737561 -0.020267 4 6 0 -1.313882 1.744621 -0.057189 5 1 0 -1.103274 -0.243320 -0.929641 6 1 0 -1.198253 -0.225624 0.873414 7 1 0 -1.906593 1.909998 -0.993065 8 1 0 -1.997276 1.931799 0.810108 9 6 0 1.291446 1.051696 -1.169272 10 1 0 2.412054 1.055234 -1.129652 11 1 0 0.990522 0.494370 -2.092807 12 6 0 0.759827 2.477961 -1.215192 13 1 0 1.608715 3.210266 -1.202381 14 1 0 0.184424 2.648312 -2.160793 15 1 0 -0.538301 3.790733 -0.052993 16 1 0 1.139202 -0.723293 0.090257 17 6 0 0.614386 2.515500 1.282342 18 1 0 -0.053434 2.730261 2.157845 19 6 0 1.152768 1.067008 1.328309 20 1 0 0.769416 0.516921 2.227344 21 6 0 1.855003 3.373854 1.394580 22 6 0 2.651441 1.233645 1.457130 23 8 0 2.038795 4.580265 1.412678 24 8 0 3.576154 0.442072 1.547007 25 8 0 3.004803 2.585522 1.508914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527377 0.000000 3 C 2.501110 2.574444 0.000000 4 C 1.523677 2.501181 1.527527 0.000000 5 H 1.120137 2.168343 3.257963 2.181155 0.000000 6 H 1.119922 2.176786 3.266533 2.182030 1.805642 7 H 2.181313 3.260264 2.168840 1.120054 2.299156 8 H 2.181908 3.264336 2.176600 1.119940 2.925253 9 C 2.485696 1.526459 2.500154 2.916267 2.732979 10 H 3.464029 2.173878 3.262514 3.938024 3.752836 11 H 2.738428 2.169617 3.261372 3.319209 2.506217 12 C 2.914385 2.499969 1.526352 2.485765 3.310295 13 H 3.937597 3.264421 2.174146 3.464268 4.399605 14 H 3.313613 3.259076 2.168902 2.736188 3.396385 15 H 3.482590 3.696112 1.121681 2.188176 4.166687 16 H 2.188337 1.121689 3.696118 3.482809 2.509833 17 C 2.909879 2.513407 1.528411 2.471197 3.931197 18 H 3.327696 3.291671 2.180430 2.732506 4.413266 19 C 2.472351 1.528810 2.513212 2.909145 3.450365 20 H 2.733947 2.179994 3.291674 3.326630 3.748532 21 C 4.276556 3.510405 2.538013 3.847579 5.218942 22 C 3.847282 2.536198 3.509020 4.275282 4.687854 23 O 5.308004 4.650308 3.202480 4.630532 6.214984 24 O 4.632144 3.204119 4.651596 5.308721 5.338594 25 O 4.670637 3.512468 3.512490 4.670207 5.552044 6 7 8 9 10 6 H 0.000000 7 H 2.923417 0.000000 8 H 2.301503 1.805583 0.000000 9 C 3.464494 3.315899 3.938048 0.000000 10 H 4.322868 4.404542 4.896247 1.121314 0.000000 11 H 3.756008 3.406862 4.406819 1.119859 1.806375 12 C 3.937730 2.735272 3.464354 1.522813 2.182046 13 H 4.898298 3.753917 4.322934 2.182012 2.301045 14 H 4.402012 2.506201 3.754924 2.181237 2.926344 15 H 4.174313 2.508609 2.515788 3.477984 4.164942 16 H 2.514896 4.169492 4.171953 2.181783 2.504294 17 C 3.311592 3.449557 2.717442 2.934543 3.343905 18 H 3.420179 3.746366 2.496489 3.961817 4.437566 19 C 2.721236 3.931805 3.307442 2.501475 2.761795 20 H 2.501243 4.412790 3.415410 3.477859 3.775906 21 C 4.748708 4.689704 4.154659 3.504762 3.472471 22 C 4.158164 5.218867 4.745169 2.963221 2.603954 23 O 5.819438 5.337042 4.864909 4.435741 4.362180 24 O 4.867700 6.218302 5.815963 3.601347 2.982549 25 O 5.096281 5.553201 5.092787 3.529999 3.107276 11 12 13 14 15 11 H 0.000000 12 C 2.181299 0.000000 13 H 2.924228 1.121180 0.000000 14 H 2.300844 1.119942 1.806364 0.000000 15 H 4.167031 2.181561 2.503539 2.504052 0.000000 16 H 2.504111 3.477951 4.167041 4.164918 4.817775 17 C 3.951971 2.502046 2.765002 3.472417 2.176700 18 H 4.914987 3.478854 3.779453 4.325959 2.499500 19 C 3.472502 2.935062 3.347511 3.951208 3.490900 20 H 4.325864 3.961922 4.440894 4.913328 4.198560 21 C 4.604414 2.968661 2.613738 3.994737 2.827925 22 C 3.988387 3.502546 3.473802 4.601828 4.358167 23 O 5.484692 3.600159 2.983354 4.465516 3.068058 24 O 4.465027 4.439176 4.369536 5.488087 5.540962 25 O 4.626299 3.531606 3.112955 4.628740 4.055326 16 17 18 19 20 16 H 0.000000 17 C 3.490885 0.000000 18 H 4.198135 1.121879 0.000000 19 C 2.176726 1.545994 2.215731 0.000000 20 H 2.498402 2.216164 2.362369 1.121525 0.000000 21 C 4.358927 1.512779 2.153815 2.412274 3.167659 22 C 2.825741 2.413150 3.169734 1.513401 2.156140 23 O 5.539476 2.511809 2.890539 3.624243 4.334255 24 O 3.069028 3.625082 4.333918 2.512205 2.888985 25 O 4.054788 2.402151 3.129677 2.401778 3.129250 21 22 23 24 25 21 C 0.000000 22 C 2.284452 0.000000 23 O 1.220465 3.402525 0.000000 24 O 3.403078 1.220557 4.416577 0.000000 25 O 1.398778 1.398255 2.218431 2.218618 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332775 0.762652 -0.635975 2 6 0 -1.052618 1.287565 0.010978 3 6 0 -1.053479 -1.286879 0.010846 4 6 0 -2.332535 -0.761024 -0.637870 5 1 0 -3.215233 1.149397 -0.064657 6 1 0 -2.413560 1.152948 -1.682573 7 1 0 -3.216456 -1.149752 -0.070338 8 1 0 -2.409922 -1.148550 -1.685773 9 6 0 -0.967928 0.761705 1.441494 10 1 0 -0.034234 1.149328 1.926580 11 1 0 -1.837699 1.152074 2.029028 12 6 0 -0.970255 -0.761106 1.441365 13 1 0 -0.039437 -1.151709 1.929272 14 1 0 -1.843200 -1.148762 2.026137 15 1 0 -1.048150 -2.408544 0.013398 16 1 0 -1.045900 2.409231 0.013294 17 6 0 0.133023 -0.773222 -0.804268 18 1 0 0.081071 -1.180939 -1.848146 19 6 0 0.133821 0.772771 -0.804259 20 1 0 0.082084 1.181430 -1.847398 21 6 0 1.471349 -1.142763 -0.203583 22 6 0 1.470706 1.141683 -0.198432 23 8 0 2.013284 -2.208828 0.040030 24 8 0 2.016414 2.207747 0.037085 25 8 0 2.213397 -0.000724 0.115309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660389 0.8636957 0.6522427 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.3868312473 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213856801677 A.U. after 12 cycles Convg = 0.4597D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119003 0.000042080 -0.000009946 2 6 0.000147119 0.000109032 0.000261758 3 6 0.000128491 0.000152423 0.000219709 4 6 -0.000021559 -0.000135928 0.000057169 5 1 -0.000030736 0.000014326 0.000014427 6 1 -0.000005513 0.000025005 0.000006394 7 1 0.000009626 -0.000024014 -0.000019156 8 1 -0.000022904 -0.000020514 -0.000003928 9 6 0.000032201 0.000101655 0.000103056 10 1 -0.000022165 0.000019508 -0.000040046 11 1 -0.000029243 0.000006093 -0.000003793 12 6 0.000030416 -0.000084163 0.000025404 13 1 0.000028511 0.000003383 0.000021854 14 1 0.000027830 -0.000021713 -0.000017570 15 1 0.000051732 -0.000052838 0.000031336 16 1 -0.000037839 0.000082290 0.000003651 17 6 0.000713977 0.000244370 0.000245419 18 1 0.000209050 -0.000109053 -0.000071229 19 6 0.000949279 -0.000006782 -0.001091015 20 1 0.000270559 0.000249856 0.000112572 21 6 0.000292277 0.000799037 -0.000920302 22 6 0.000131836 -0.000765226 0.001361498 23 8 -0.000506612 -0.001114362 0.000309929 24 8 -0.001164737 0.000672072 -0.000498413 25 8 -0.001062590 -0.000186538 -0.000098778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361498 RMS 0.000401106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001354986 RMS 0.000208751 Search for a local minimum. Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 DE= -1.28D-05 DEPred=-3.52D-05 R= 3.62D-01 Trust test= 3.62D-01 RLast= 7.12D-02 DXMaxT set to 3.57D-01 ITU= 0 1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00383 0.00616 0.00710 0.00833 0.01599 Eigenvalues --- 0.02009 0.02149 0.02400 0.03130 0.03144 Eigenvalues --- 0.03685 0.03871 0.04258 0.04347 0.04495 Eigenvalues --- 0.04654 0.04661 0.04838 0.04853 0.04986 Eigenvalues --- 0.05143 0.05456 0.05798 0.05960 0.06620 Eigenvalues --- 0.07446 0.07538 0.07940 0.07944 0.07948 Eigenvalues --- 0.07976 0.08056 0.08659 0.08886 0.09855 Eigenvalues --- 0.11153 0.11718 0.12736 0.14829 0.15847 Eigenvalues --- 0.17915 0.18677 0.22651 0.24773 0.25751 Eigenvalues --- 0.26536 0.27250 0.27590 0.28863 0.29752 Eigenvalues --- 0.29799 0.30584 0.31434 0.31511 0.31570 Eigenvalues --- 0.31577 0.31580 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31597 0.32484 0.37249 0.38010 Eigenvalues --- 0.42045 0.61128 1.06632 1.09425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.22044048D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46718 0.32196 0.13857 0.07230 Iteration 1 RMS(Cart)= 0.00140394 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88632 0.00009 0.00043 -0.00018 0.00026 2.88658 R2 2.87933 -0.00017 -0.00028 0.00010 -0.00018 2.87916 R3 2.11675 -0.00001 -0.00009 0.00005 -0.00004 2.11671 R4 2.11634 -0.00001 -0.00001 -0.00001 -0.00002 2.11632 R5 2.88459 -0.00002 0.00027 -0.00032 -0.00005 2.88454 R6 2.11968 -0.00009 -0.00015 -0.00002 -0.00016 2.11952 R7 2.88903 -0.00034 -0.00141 0.00016 -0.00125 2.88778 R8 2.88661 0.00009 0.00026 -0.00008 0.00018 2.88678 R9 2.88439 -0.00001 0.00041 -0.00038 0.00003 2.88442 R10 2.11967 -0.00007 0.00000 -0.00021 -0.00021 2.11946 R11 2.88828 -0.00033 -0.00082 -0.00019 -0.00101 2.88727 R12 2.11659 0.00001 0.00009 -0.00008 0.00001 2.11660 R13 2.11638 0.00001 -0.00001 0.00000 0.00000 2.11638 R14 2.11898 -0.00002 -0.00008 0.00001 -0.00007 2.11891 R15 2.11623 0.00001 0.00008 -0.00007 0.00001 2.11623 R16 2.87770 -0.00012 -0.00036 0.00022 -0.00014 2.87756 R17 2.11872 0.00002 -0.00002 0.00008 0.00006 2.11878 R18 2.11638 0.00000 0.00002 -0.00006 -0.00004 2.11634 R19 2.12004 -0.00020 0.00032 -0.00063 -0.00031 2.11974 R20 2.92150 -0.00004 0.00081 -0.00110 -0.00030 2.92120 R21 2.85874 -0.00100 -0.00213 0.00017 -0.00196 2.85678 R22 2.11938 -0.00012 0.00058 -0.00059 0.00000 2.11937 R23 2.85991 -0.00128 -0.00227 -0.00029 -0.00256 2.85735 R24 4.31699 -0.00001 0.00093 -0.00013 0.00082 4.31781 R25 2.30634 -0.00117 -0.00095 0.00007 -0.00088 2.30547 R26 2.64331 -0.00063 0.00106 -0.00111 -0.00006 2.64325 R27 2.30652 -0.00135 -0.00063 -0.00048 -0.00111 2.30541 R28 2.64232 -0.00036 -0.00167 0.00130 -0.00038 2.64194 A1 1.92204 -0.00002 -0.00015 0.00017 0.00002 1.92206 A2 1.90244 0.00003 0.00005 0.00013 0.00018 1.90262 A3 1.91402 0.00001 -0.00006 -0.00001 -0.00007 1.91395 A4 1.92413 -0.00001 0.00002 -0.00002 0.00000 1.92413 A5 1.92554 -0.00001 0.00001 -0.00018 -0.00017 1.92537 A6 1.87496 0.00000 0.00014 -0.00009 0.00004 1.87500 A7 1.90187 0.00004 0.00007 -0.00010 -0.00003 1.90184 A8 1.92789 -0.00004 -0.00017 0.00010 -0.00007 1.92782 A9 1.88478 0.00004 0.00004 -0.00053 -0.00049 1.88429 A10 1.92008 0.00002 -0.00060 0.00080 0.00020 1.92028 A11 1.91843 -0.00007 0.00011 -0.00015 -0.00004 1.91839 A12 1.91046 0.00001 0.00056 -0.00015 0.00041 1.91087 A13 1.90191 0.00005 -0.00001 -0.00001 -0.00002 1.90189 A14 1.92750 -0.00002 -0.00024 0.00052 0.00028 1.92778 A15 1.88372 0.00001 0.00063 -0.00039 0.00024 1.88396 A16 1.91991 0.00002 -0.00029 0.00053 0.00023 1.92014 A17 1.91956 -0.00006 -0.00051 -0.00029 -0.00080 1.91876 A18 1.91091 0.00001 0.00043 -0.00037 0.00006 1.91097 A19 1.92182 0.00000 0.00004 0.00017 0.00020 1.92202 A20 1.92443 0.00000 -0.00011 -0.00012 -0.00023 1.92420 A21 1.92536 -0.00002 0.00000 0.00000 0.00001 1.92536 A22 1.90302 0.00001 -0.00014 0.00000 -0.00013 1.90289 A23 1.91358 0.00002 0.00010 0.00002 0.00012 1.91370 A24 1.87495 0.00000 0.00010 -0.00008 0.00003 1.87497 A25 1.90978 0.00002 -0.00011 0.00032 0.00021 1.90998 A26 1.90551 0.00000 -0.00004 -0.00020 -0.00024 1.90527 A27 1.92232 0.00001 0.00013 0.00008 0.00020 1.92253 A28 1.87471 0.00000 0.00013 -0.00010 0.00004 1.87475 A29 1.92516 -0.00001 -0.00003 0.00002 -0.00001 1.92515 A30 1.92564 -0.00002 -0.00009 -0.00012 -0.00020 1.92544 A31 1.92264 -0.00002 -0.00020 0.00027 0.00007 1.92271 A32 1.91040 0.00001 -0.00009 -0.00007 -0.00016 1.91024 A33 1.90459 0.00002 0.00016 0.00005 0.00022 1.90481 A34 1.92525 0.00001 0.00009 -0.00016 -0.00008 1.92518 A35 1.92547 -0.00002 0.00002 -0.00013 -0.00012 1.92536 A36 1.87476 0.00000 0.00003 0.00003 0.00006 1.87482 A37 1.91574 0.00006 0.00081 -0.00003 0.00078 1.91652 A38 1.91396 0.00003 -0.00009 0.00032 0.00023 1.91419 A39 1.97460 -0.00013 0.00121 -0.00100 0.00022 1.97481 A40 1.94277 -0.00007 -0.00147 0.00018 -0.00129 1.94148 A41 1.89828 -0.00003 -0.00114 0.00046 -0.00068 1.89760 A42 1.81710 0.00014 0.00057 0.00008 0.00066 1.81776 A43 1.91381 0.00001 -0.00006 0.00043 0.00038 1.91419 A44 1.91504 0.00013 0.00017 0.00129 0.00147 1.91650 A45 1.97142 0.00007 0.00281 -0.00001 0.00279 1.97421 A46 1.94373 -0.00008 -0.00124 -0.00085 -0.00210 1.94163 A47 1.81751 0.00007 -0.00015 0.00028 0.00014 1.81766 A48 1.90102 -0.00020 -0.00161 -0.00125 -0.00285 1.89817 A49 1.32469 -0.00019 -0.00049 -0.00022 -0.00071 1.32397 A50 2.32604 -0.00003 0.00150 -0.00163 -0.00012 2.32592 A51 1.93950 -0.00042 -0.00140 0.00019 -0.00117 1.93833 A52 2.01761 0.00045 -0.00027 0.00144 0.00118 2.01880 A53 1.32388 -0.00002 0.00006 -0.00015 -0.00009 1.32379 A54 2.32554 -0.00009 -0.00171 0.00044 -0.00125 2.32429 A55 1.93892 -0.00032 -0.00007 -0.00038 -0.00042 1.93850 A56 2.01843 0.00041 0.00187 -0.00006 0.00183 2.02026 A57 3.65073 -0.00022 0.00101 -0.00185 -0.00083 3.64990 A58 3.64942 -0.00011 -0.00165 0.00030 -0.00134 3.64808 A59 3.14422 -0.00025 -0.00845 -0.00013 -0.00858 3.13563 A60 3.15590 -0.00018 -0.00806 -0.00027 -0.00833 3.14756 D1 -1.03257 0.00001 -0.00052 0.00059 0.00007 -1.03250 D2 3.13942 -0.00001 0.00028 -0.00040 -0.00012 3.13929 D3 1.05074 -0.00002 -0.00033 0.00005 -0.00028 1.05046 D4 1.08034 0.00001 -0.00056 0.00076 0.00020 1.08054 D5 -1.03085 -0.00002 0.00024 -0.00023 0.00001 -1.03085 D6 -3.11953 -0.00002 -0.00037 0.00022 -0.00015 -3.11968 D7 3.12851 0.00003 -0.00040 0.00071 0.00031 3.12882 D8 1.01731 0.00001 0.00040 -0.00028 0.00012 1.01743 D9 -1.07137 0.00000 -0.00021 0.00017 -0.00003 -1.07140 D10 0.00231 0.00000 0.00094 -0.00067 0.00027 0.00258 D11 2.10296 0.00001 0.00073 -0.00063 0.00009 2.10305 D12 -2.11211 0.00000 0.00079 -0.00080 -0.00002 -2.11212 D13 -2.09758 -0.00001 0.00096 -0.00093 0.00004 -2.09754 D14 0.00307 -0.00001 0.00075 -0.00089 -0.00014 0.00293 D15 2.07119 -0.00002 0.00081 -0.00106 -0.00025 2.07094 D16 2.11755 0.00000 0.00078 -0.00069 0.00009 2.11764 D17 -2.06498 0.00000 0.00056 -0.00065 -0.00009 -2.06508 D18 0.00313 -0.00001 0.00062 -0.00082 -0.00020 0.00293 D19 -3.13389 0.00000 -0.00071 0.00065 -0.00006 -3.13395 D20 -1.08669 0.00002 -0.00064 0.00060 -0.00003 -1.08672 D21 1.03023 0.00000 -0.00069 0.00038 -0.00031 1.02992 D22 -1.01791 0.00000 -0.00125 0.00121 -0.00004 -1.01795 D23 1.02929 0.00001 -0.00117 0.00116 -0.00001 1.02928 D24 -3.13698 -0.00001 -0.00122 0.00094 -0.00029 -3.13727 D25 1.08704 -0.00003 -0.00087 0.00144 0.00057 1.08761 D26 3.13424 -0.00001 -0.00079 0.00139 0.00060 3.13484 D27 -1.03202 -0.00003 -0.00084 0.00116 0.00032 -1.03170 D28 -1.04703 0.00002 -0.00159 0.00048 -0.00111 -1.04814 D29 1.09306 0.00001 -0.00306 0.00054 -0.00252 1.09054 D30 -3.06552 -0.00012 -0.00307 -0.00014 -0.00322 -3.06874 D31 1.02576 0.00005 -0.00142 -0.00004 -0.00146 1.02430 D32 -3.11734 0.00004 -0.00290 0.00003 -0.00287 -3.12020 D33 -0.99273 -0.00008 -0.00291 -0.00066 -0.00356 -0.99629 D34 3.13651 0.00004 -0.00173 0.00076 -0.00097 3.13553 D35 -1.00659 0.00002 -0.00321 0.00082 -0.00238 -1.00897 D36 1.11802 -0.00010 -0.00322 0.00014 -0.00308 1.11494 D37 1.02969 -0.00001 -0.00040 0.00002 -0.00038 1.02930 D38 -1.08383 -0.00001 -0.00020 0.00006 -0.00014 -1.08397 D39 -3.13205 -0.00003 -0.00030 0.00014 -0.00017 -3.13222 D40 3.14046 0.00003 -0.00092 0.00098 0.00007 3.14053 D41 1.02695 0.00003 -0.00072 0.00103 0.00030 1.02726 D42 -1.02128 0.00001 -0.00082 0.00111 0.00028 -1.02100 D43 -1.05438 0.00003 -0.00016 0.00060 0.00045 -1.05394 D44 3.11529 0.00003 0.00004 0.00064 0.00069 3.11598 D45 1.06706 0.00002 -0.00006 0.00072 0.00066 1.06772 D46 -1.03270 0.00002 -0.00083 0.00094 0.00011 -1.03259 D47 3.13070 0.00002 -0.00075 0.00102 0.00026 3.13096 D48 1.08362 -0.00001 -0.00084 0.00099 0.00015 1.08377 D49 3.13507 0.00000 -0.00035 -0.00002 -0.00036 3.13470 D50 1.01528 0.00000 -0.00027 0.00006 -0.00021 1.01507 D51 -1.03180 -0.00002 -0.00035 0.00003 -0.00032 -1.03212 D52 1.02895 0.00002 -0.00036 0.00029 -0.00007 1.02888 D53 -1.09083 0.00002 -0.00028 0.00036 0.00008 -1.09076 D54 -3.13792 0.00000 -0.00037 0.00033 -0.00003 -3.13795 D55 -1.09150 0.00003 -0.00042 -0.00023 -0.00065 -1.09215 D56 1.04795 0.00000 -0.00178 0.00018 -0.00160 1.04635 D57 3.06793 0.00011 -0.00038 -0.00011 -0.00049 3.06744 D58 3.11884 0.00000 -0.00050 0.00018 -0.00032 3.11852 D59 -1.02490 -0.00003 -0.00186 0.00060 -0.00126 -1.02616 D60 0.99508 0.00008 -0.00046 0.00030 -0.00016 0.99492 D61 1.00731 0.00001 -0.00009 -0.00005 -0.00014 1.00717 D62 -3.13643 -0.00002 -0.00144 0.00036 -0.00108 -3.13752 D63 -1.11645 0.00009 -0.00005 0.00007 0.00002 -1.11643 D64 0.00214 0.00000 0.00121 -0.00099 0.00023 0.00236 D65 2.11305 0.00000 0.00103 -0.00100 0.00002 2.11307 D66 -2.10167 -0.00001 0.00113 -0.00115 -0.00002 -2.10169 D67 -2.10773 -0.00003 0.00128 -0.00144 -0.00016 -2.10789 D68 0.00318 -0.00002 0.00110 -0.00146 -0.00036 0.00282 D69 2.07164 -0.00003 0.00120 -0.00160 -0.00040 2.07124 D70 2.10699 -0.00001 0.00119 -0.00126 -0.00007 2.10692 D71 -2.06528 -0.00001 0.00100 -0.00128 -0.00027 -2.06555 D72 0.00319 -0.00001 0.00110 -0.00142 -0.00032 0.00287 D73 -0.00012 -0.00002 0.00240 -0.00056 0.00184 0.00172 D74 -2.12308 -0.00013 0.00303 -0.00191 0.00112 -2.12197 D75 2.11401 0.00010 0.00560 -0.00019 0.00540 2.11942 D76 2.12320 0.00002 0.00239 -0.00026 0.00212 2.12532 D77 0.00023 -0.00009 0.00303 -0.00162 0.00141 0.00164 D78 -2.04586 0.00015 0.00559 0.00010 0.00569 -2.04016 D79 -2.11783 0.00004 0.00068 0.00041 0.00108 -2.11675 D80 2.04239 -0.00007 0.00131 -0.00095 0.00037 2.04275 D81 -0.00370 0.00016 0.00388 0.00078 0.00465 0.00095 D82 -2.07437 -0.00016 -0.00346 -0.00043 -0.00389 -2.07826 D83 1.06460 0.00009 0.00499 -0.00030 0.00469 1.06929 D84 -2.08651 -0.00015 -0.00382 -0.00128 -0.00510 -2.09161 D85 2.07527 -0.00013 -0.00449 -0.00005 -0.00454 2.07073 D86 -1.06894 0.00012 0.00396 0.00009 0.00404 -1.06490 D87 2.06313 -0.00011 -0.00485 -0.00090 -0.00575 2.05738 D88 0.00245 -0.00011 -0.00257 -0.00052 -0.00308 -0.00063 D89 3.14142 0.00014 0.00589 -0.00038 0.00550 -3.13626 D90 -0.00969 -0.00010 -0.00292 -0.00136 -0.00429 -0.01398 D91 2.07769 -0.00002 -0.00124 0.00017 -0.00107 2.07662 D92 -1.07820 0.00016 0.00682 0.00044 0.00726 -1.07094 D93 2.09139 -0.00010 -0.00248 0.00068 -0.00181 2.08958 D94 0.00245 -0.00011 -0.00256 -0.00051 -0.00308 -0.00063 D95 3.12974 0.00007 0.00550 -0.00024 0.00525 3.13499 D96 0.01615 -0.00019 -0.00380 -0.00001 -0.00381 0.01233 D97 -2.07301 0.00004 -0.00029 0.00092 0.00063 -2.07238 D98 1.05428 0.00022 0.00777 0.00119 0.00896 1.06324 D99 -2.05932 -0.00004 -0.00153 0.00143 -0.00011 -2.05942 D100 -0.00251 0.00011 0.00262 0.00053 0.00315 0.00064 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.008187 0.001800 NO RMS Displacement 0.001403 0.001200 NO Predicted change in Energy=-1.459407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782541 0.316764 -0.013908 2 6 0 0.743377 0.325567 0.055340 3 6 0 -0.153850 2.737746 -0.020488 4 6 0 -1.313629 1.744151 -0.056594 5 1 0 -1.103044 -0.243572 -0.929312 6 1 0 -1.196896 -0.225886 0.873806 7 1 0 -1.906883 1.909206 -0.992187 8 1 0 -1.996675 1.930984 0.811048 9 6 0 1.291447 1.052336 -1.169984 10 1 0 2.412042 1.056387 -1.131105 11 1 0 0.990127 0.494911 -2.093334 12 6 0 0.759197 2.478288 -1.215822 13 1 0 1.607838 3.210931 -1.203328 14 1 0 0.183484 2.648205 -2.161287 15 1 0 -0.538699 3.790725 -0.052799 16 1 0 1.140279 -0.722907 0.089421 17 6 0 0.615654 2.515938 1.280691 18 1 0 -0.050304 2.730495 2.157455 19 6 0 1.153143 1.067298 1.327020 20 1 0 0.768558 0.519684 2.227035 21 6 0 1.855440 3.373843 1.391567 22 6 0 2.650084 1.232732 1.461462 23 8 0 2.038528 4.579824 1.413727 24 8 0 3.572967 0.439680 1.549088 25 8 0 3.003889 2.584364 1.511082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527513 0.000000 3 C 2.501289 2.574757 0.000000 4 C 1.523585 2.501237 1.527620 0.000000 5 H 1.120117 2.168578 3.258096 2.181060 0.000000 6 H 1.119909 2.176844 3.266623 2.181815 1.805645 7 H 2.181066 3.260231 2.168825 1.120057 2.298818 8 H 2.181829 3.264405 2.176769 1.119938 2.925085 9 C 2.485760 1.526432 2.500166 2.916276 2.733292 10 H 3.464178 2.173981 3.262551 3.938048 3.753191 11 H 2.738266 2.169416 3.261239 3.319067 2.506326 12 C 2.914401 2.500062 1.526367 2.485835 3.310370 13 H 3.937618 3.264486 2.174065 3.464306 4.399722 14 H 3.313616 3.259074 2.169062 2.736492 3.396364 15 H 3.482725 3.696314 1.121570 2.188377 4.166811 16 H 2.188339 1.121602 3.696346 3.482723 2.509995 17 C 2.909863 2.513070 1.527875 2.471057 3.931021 18 H 3.328226 3.291276 2.180415 2.733291 4.413781 19 C 2.471489 1.528150 2.512848 2.908175 3.449607 20 H 2.732931 2.180499 3.289680 3.324122 3.748063 21 C 4.275516 3.509156 2.536881 3.846566 5.217739 22 C 3.846899 2.536860 3.510454 4.275169 4.688416 23 O 5.307566 4.649875 3.202616 4.630319 6.214858 24 O 4.629094 3.201700 4.651220 5.306476 5.336139 25 O 4.669546 3.511590 3.512912 4.669532 5.551544 6 7 8 9 10 6 H 0.000000 7 H 2.923120 0.000000 8 H 2.301233 1.805601 0.000000 9 C 3.464504 3.315895 3.938053 0.000000 10 H 4.323001 4.404511 4.896291 1.121277 0.000000 11 H 3.755868 3.406674 4.406669 1.119862 1.806373 12 C 3.937690 2.735297 3.464474 1.522738 2.181943 13 H 4.898238 3.753976 4.323019 2.181914 2.300874 14 H 4.402004 2.506501 3.755299 2.181069 2.926026 15 H 4.174325 2.508882 2.516061 3.477976 4.164880 16 H 2.514891 4.169304 4.171853 2.181844 2.504587 17 C 3.311872 3.449245 2.717903 2.933366 3.342762 18 H 3.420909 3.747219 2.498077 3.960854 4.436261 19 C 2.720370 3.930813 3.306589 2.500876 2.761762 20 H 2.500023 4.410459 3.412227 3.478056 3.777063 21 C 4.747935 4.688552 4.154231 3.502718 3.470488 22 C 4.155980 5.219575 4.743729 2.966976 2.609438 23 O 5.818449 5.337312 4.864406 4.435862 4.362373 24 O 4.863187 6.216619 5.812882 3.601949 2.985216 25 O 5.094137 5.553186 5.091424 3.530961 3.109043 11 12 13 14 15 11 H 0.000000 12 C 2.181087 0.000000 13 H 2.924114 1.121211 0.000000 14 H 2.300428 1.119920 1.806414 0.000000 15 H 4.166952 2.181662 2.503498 2.504520 0.000000 16 H 2.504007 3.478007 4.167121 4.164798 4.817891 17 C 3.950801 2.500920 2.763656 3.471523 2.176192 18 H 4.914218 3.478204 3.778242 4.325848 2.499568 19 C 3.471747 2.934643 3.347323 3.950669 3.490456 20 H 4.326119 3.960995 4.440112 4.912258 4.195983 21 C 4.602342 2.966858 2.611767 3.993089 2.826993 22 C 3.992044 3.506382 3.478600 4.605648 4.359433 23 O 5.484993 3.601066 2.984685 4.466886 3.068466 24 O 4.465575 4.440490 4.372341 5.489360 5.540880 25 O 4.627404 3.533539 3.116018 4.630880 4.055979 16 17 18 19 20 16 H 0.000000 17 C 3.490627 0.000000 18 H 4.197647 1.121717 0.000000 19 C 2.176385 1.545832 2.214527 0.000000 20 H 2.500321 2.214492 2.358614 1.121523 0.000000 21 C 4.357798 1.511742 2.152287 2.411957 3.166314 22 C 2.826046 2.412095 3.165406 1.512044 2.152831 23 O 5.538917 2.510358 2.887277 3.623433 4.331170 24 O 3.065976 3.623339 4.329670 2.509735 2.886300 25 O 4.053666 2.400298 3.125260 2.400132 3.126052 21 22 23 24 25 21 C 0.000000 22 C 2.284886 0.000000 23 O 1.220001 3.402838 0.000000 24 O 3.403532 1.219968 4.417423 0.000000 25 O 1.398748 1.398052 2.218842 2.219227 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331462 0.763805 -0.636587 2 6 0 -1.051883 1.287541 0.012778 3 6 0 -1.053615 -1.287213 0.009077 4 6 0 -2.331559 -0.759774 -0.640763 5 1 0 -3.214654 1.149888 -0.065996 6 1 0 -2.410682 1.155502 -1.682769 7 1 0 -3.216395 -1.148912 -0.074932 8 1 0 -2.407759 -1.145720 -1.689334 9 6 0 -0.969052 0.759450 1.442552 10 1 0 -0.035938 1.145966 1.929548 11 1 0 -1.839545 1.149225 2.029415 12 6 0 -0.972079 -0.763283 1.440386 13 1 0 -0.041951 -1.154900 1.928865 14 1 0 -1.845871 -1.151187 2.023687 15 1 0 -1.048437 -2.408770 0.009934 16 1 0 -1.044953 2.409115 0.016618 17 6 0 0.134163 -0.772572 -0.802546 18 1 0 0.085114 -1.178292 -1.847168 19 6 0 0.134492 0.773260 -0.801637 20 1 0 0.083918 1.180321 -1.845456 21 6 0 1.470474 -1.142777 -0.200396 22 6 0 1.471835 1.142108 -0.200187 23 8 0 2.013376 -2.208866 0.038593 24 8 0 2.014383 2.208557 0.037829 25 8 0 2.213400 -0.000380 0.115018 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659359 0.8640322 0.6523536 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4285397758 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213872174041 A.U. after 11 cycles Convg = 0.3814D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080413 0.000002877 -0.000014810 2 6 0.000051488 0.000023662 0.000071544 3 6 -0.000058091 0.000011194 -0.000024524 4 6 -0.000040401 -0.000033367 -0.000007094 5 1 -0.000013269 0.000006473 0.000007679 6 1 -0.000004546 0.000000247 0.000009893 7 1 -0.000005019 -0.000006482 -0.000018289 8 1 -0.000007339 -0.000006648 -0.000002386 9 6 0.000031751 0.000031880 0.000022756 10 1 -0.000012812 0.000008608 -0.000013188 11 1 -0.000015618 -0.000005915 -0.000020749 12 6 0.000021823 -0.000021779 -0.000043278 13 1 0.000015628 0.000001461 0.000001281 14 1 0.000014198 -0.000004954 -0.000019361 15 1 -0.000002325 -0.000004434 -0.000002661 16 1 -0.000006532 0.000033460 -0.000003851 17 6 0.000059614 0.000068479 0.000042896 18 1 0.000024349 -0.000005606 0.000019287 19 6 0.000153677 -0.000006460 -0.000162057 20 1 0.000008240 -0.000016437 0.000084510 21 6 0.000405907 0.000094010 0.000087164 22 6 -0.000118136 -0.000170412 0.000034986 23 8 -0.000138692 -0.000192910 -0.000027382 24 8 0.000005571 0.000056320 -0.000007687 25 8 -0.000289053 0.000136735 -0.000014679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405907 RMS 0.000080680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000267010 RMS 0.000034789 Search for a local minimum. Step number 14 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 DE= -1.54D-05 DEPred=-1.46D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 2.74D-02 DXNew= 6.0000D-01 8.2240D-02 Trust test= 1.05D+00 RLast= 2.74D-02 DXMaxT set to 3.57D-01 ITU= 1 0 1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00385 0.00610 0.00711 0.00840 0.01606 Eigenvalues --- 0.02009 0.02147 0.02386 0.03133 0.03143 Eigenvalues --- 0.03638 0.03870 0.04252 0.04347 0.04501 Eigenvalues --- 0.04645 0.04658 0.04836 0.04876 0.04984 Eigenvalues --- 0.05143 0.05456 0.05804 0.05971 0.06617 Eigenvalues --- 0.07447 0.07596 0.07940 0.07945 0.07948 Eigenvalues --- 0.07966 0.08057 0.08656 0.08911 0.09859 Eigenvalues --- 0.11163 0.11742 0.12734 0.14336 0.15807 Eigenvalues --- 0.17636 0.18687 0.22849 0.24896 0.25764 Eigenvalues --- 0.26620 0.27255 0.27585 0.28857 0.29761 Eigenvalues --- 0.29801 0.31229 0.31447 0.31499 0.31566 Eigenvalues --- 0.31575 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31794 0.32611 0.37220 0.38085 Eigenvalues --- 0.42340 0.59001 1.05464 1.09580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.80378932D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08011 -0.05847 -0.02657 0.00422 0.00071 Iteration 1 RMS(Cart)= 0.00050985 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88658 0.00009 0.00001 0.00032 0.00033 2.88691 R2 2.87916 -0.00003 -0.00001 -0.00007 -0.00008 2.87908 R3 2.11671 -0.00001 0.00000 -0.00001 -0.00002 2.11670 R4 2.11632 0.00001 0.00000 0.00003 0.00003 2.11635 R5 2.88454 0.00003 -0.00001 0.00009 0.00007 2.88461 R6 2.11952 -0.00003 -0.00001 -0.00010 -0.00011 2.11941 R7 2.88778 -0.00003 -0.00011 -0.00006 -0.00017 2.88761 R8 2.88678 0.00006 0.00000 0.00019 0.00019 2.88697 R9 2.88442 0.00006 -0.00001 0.00021 0.00020 2.88462 R10 2.11946 0.00000 -0.00002 -0.00001 -0.00003 2.11943 R11 2.88727 0.00010 -0.00010 0.00055 0.00045 2.88772 R12 2.11660 0.00002 0.00000 0.00005 0.00005 2.11665 R13 2.11638 0.00000 0.00000 0.00001 0.00000 2.11638 R14 2.11891 -0.00001 -0.00001 -0.00004 -0.00005 2.11886 R15 2.11623 0.00002 0.00000 0.00008 0.00008 2.11631 R16 2.87756 -0.00003 0.00000 -0.00010 -0.00010 2.87746 R17 2.11878 0.00001 0.00001 0.00004 0.00005 2.11883 R18 2.11634 0.00001 -0.00001 0.00003 0.00002 2.11636 R19 2.11974 0.00000 -0.00004 0.00001 -0.00003 2.11971 R20 2.92120 0.00004 -0.00003 0.00014 0.00011 2.92131 R21 2.85678 -0.00003 -0.00013 0.00021 0.00008 2.85686 R22 2.11937 0.00007 0.00000 0.00020 0.00020 2.11957 R23 2.85735 -0.00011 -0.00014 -0.00018 -0.00032 2.85703 R24 4.31781 0.00001 0.00006 0.00018 0.00025 4.31806 R25 2.30547 -0.00021 -0.00008 -0.00009 -0.00017 2.30530 R26 2.64325 -0.00027 -0.00001 -0.00046 -0.00048 2.64277 R27 2.30541 -0.00003 -0.00008 0.00002 -0.00006 2.30535 R28 2.64194 0.00002 0.00000 0.00018 0.00018 2.64212 A1 1.92206 0.00000 0.00001 -0.00002 -0.00001 1.92205 A2 1.90262 0.00001 0.00001 0.00009 0.00010 1.90271 A3 1.91395 0.00000 -0.00001 0.00006 0.00005 1.91401 A4 1.92413 -0.00001 0.00000 -0.00011 -0.00012 1.92401 A5 1.92537 0.00000 -0.00001 0.00000 -0.00001 1.92536 A6 1.87500 0.00000 0.00000 -0.00002 -0.00001 1.87499 A7 1.90184 -0.00001 -0.00001 0.00006 0.00005 1.90189 A8 1.92782 0.00000 0.00000 -0.00003 -0.00003 1.92779 A9 1.88429 0.00002 -0.00004 0.00014 0.00010 1.88440 A10 1.92028 0.00000 0.00003 -0.00009 -0.00006 1.92022 A11 1.91839 0.00001 -0.00002 0.00005 0.00003 1.91842 A12 1.91087 -0.00002 0.00003 -0.00012 -0.00009 1.91078 A13 1.90189 0.00001 0.00000 -0.00001 -0.00001 1.90188 A14 1.92778 -0.00001 0.00003 -0.00007 -0.00004 1.92774 A15 1.88396 0.00001 0.00000 0.00016 0.00016 1.88412 A16 1.92014 0.00000 0.00004 -0.00004 -0.00001 1.92014 A17 1.91876 -0.00001 -0.00007 -0.00004 -0.00010 1.91865 A18 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A19 1.92202 -0.00001 0.00002 -0.00009 -0.00007 1.92195 A20 1.92420 0.00000 -0.00002 -0.00003 -0.00005 1.92415 A21 1.92536 0.00000 0.00000 -0.00004 -0.00004 1.92532 A22 1.90289 0.00000 -0.00001 0.00009 0.00008 1.90297 A23 1.91370 0.00001 0.00000 0.00006 0.00006 1.91376 A24 1.87497 0.00000 0.00000 0.00002 0.00002 1.87499 A25 1.90998 0.00000 0.00001 0.00013 0.00015 1.91013 A26 1.90527 0.00000 -0.00002 0.00001 -0.00002 1.90525 A27 1.92253 0.00002 0.00002 0.00002 0.00004 1.92257 A28 1.87475 0.00000 0.00000 0.00000 0.00001 1.87475 A29 1.92515 0.00000 0.00000 -0.00006 -0.00006 1.92509 A30 1.92544 -0.00002 -0.00002 -0.00010 -0.00012 1.92532 A31 1.92271 -0.00001 0.00001 -0.00009 -0.00008 1.92263 A32 1.91024 0.00001 -0.00001 0.00006 0.00005 1.91029 A33 1.90481 0.00001 0.00001 0.00021 0.00022 1.90503 A34 1.92518 0.00000 -0.00001 -0.00008 -0.00008 1.92510 A35 1.92536 0.00000 -0.00001 -0.00008 -0.00010 1.92526 A36 1.87482 0.00000 0.00000 -0.00001 -0.00001 1.87481 A37 1.91652 0.00001 0.00004 0.00015 0.00019 1.91671 A38 1.91419 -0.00002 0.00003 -0.00008 -0.00005 1.91415 A39 1.97481 0.00003 0.00004 0.00019 0.00023 1.97504 A40 1.94148 0.00000 -0.00010 -0.00008 -0.00018 1.94130 A41 1.89760 -0.00002 -0.00008 -0.00016 -0.00024 1.89736 A42 1.81776 0.00000 0.00006 -0.00004 0.00002 1.81778 A43 1.91419 0.00000 0.00003 -0.00010 -0.00007 1.91413 A44 1.91650 0.00001 0.00014 0.00012 0.00027 1.91677 A45 1.97421 0.00002 0.00023 0.00024 0.00047 1.97469 A46 1.94163 0.00000 -0.00020 -0.00001 -0.00022 1.94142 A47 1.81766 0.00000 0.00000 0.00005 0.00005 1.81771 A48 1.89817 -0.00003 -0.00022 -0.00031 -0.00053 1.89764 A49 1.32397 -0.00002 -0.00005 -0.00006 -0.00011 1.32386 A50 2.32592 -0.00006 -0.00006 -0.00047 -0.00053 2.32539 A51 1.93833 -0.00005 -0.00007 -0.00012 -0.00020 1.93813 A52 2.01880 0.00011 0.00014 0.00059 0.00073 2.01952 A53 1.32379 0.00002 -0.00001 0.00005 0.00004 1.32383 A54 2.32429 0.00006 -0.00013 0.00043 0.00030 2.32459 A55 1.93850 -0.00009 -0.00003 -0.00018 -0.00022 1.93829 A56 2.02026 0.00003 0.00016 -0.00025 -0.00009 2.02017 A57 3.64990 -0.00008 -0.00011 -0.00053 -0.00064 3.64925 A58 3.64808 0.00008 -0.00013 0.00048 0.00035 3.64842 A59 3.13563 0.00000 -0.00004 0.00064 0.00060 3.13623 A60 3.14756 0.00000 0.00010 -0.00060 -0.00050 3.14706 D1 -1.03250 0.00000 0.00003 0.00049 0.00052 -1.03198 D2 3.13929 0.00001 0.00000 0.00058 0.00058 3.13988 D3 1.05046 0.00002 -0.00002 0.00066 0.00065 1.05111 D4 1.08054 -0.00001 0.00004 0.00039 0.00043 1.08097 D5 -1.03085 0.00000 0.00001 0.00049 0.00050 -1.03035 D6 -3.11968 0.00001 -0.00001 0.00056 0.00056 -3.11912 D7 3.12882 0.00000 0.00005 0.00046 0.00050 3.12932 D8 1.01743 0.00001 0.00001 0.00056 0.00057 1.01800 D9 -1.07140 0.00001 0.00000 0.00063 0.00063 -1.07077 D10 0.00258 0.00000 -0.00001 -0.00081 -0.00083 0.00175 D11 2.10305 0.00000 -0.00002 -0.00078 -0.00080 2.10226 D12 -2.11212 0.00000 -0.00003 -0.00080 -0.00083 -2.11295 D13 -2.09754 0.00000 -0.00003 -0.00084 -0.00087 -2.09841 D14 0.00293 0.00000 -0.00004 -0.00080 -0.00084 0.00209 D15 2.07094 -0.00001 -0.00005 -0.00082 -0.00087 2.07007 D16 2.11764 0.00000 -0.00002 -0.00075 -0.00077 2.11686 D17 -2.06508 0.00000 -0.00003 -0.00071 -0.00074 -2.06582 D18 0.00293 0.00000 -0.00004 -0.00074 -0.00078 0.00216 D19 -3.13395 0.00001 0.00001 0.00034 0.00035 -3.13360 D20 -1.08672 0.00001 0.00001 0.00042 0.00043 -1.08629 D21 1.02992 0.00000 -0.00001 0.00031 0.00030 1.03022 D22 -1.01795 0.00000 0.00003 0.00027 0.00030 -1.01765 D23 1.02928 0.00000 0.00003 0.00036 0.00039 1.02966 D24 -3.13727 -0.00001 0.00001 0.00025 0.00026 -3.13701 D25 1.08761 -0.00002 0.00008 0.00010 0.00017 1.08779 D26 3.13484 -0.00002 0.00007 0.00018 0.00026 3.13510 D27 -1.03170 -0.00003 0.00005 0.00007 0.00013 -1.03157 D28 -1.04814 0.00000 -0.00003 0.00031 0.00028 -1.04786 D29 1.09054 0.00000 -0.00017 0.00031 0.00014 1.09068 D30 -3.06874 -0.00001 -0.00019 0.00017 -0.00003 -3.06876 D31 1.02430 0.00001 -0.00007 0.00050 0.00042 1.02472 D32 -3.12020 0.00001 -0.00021 0.00050 0.00028 -3.11992 D33 -0.99629 0.00000 -0.00024 0.00035 0.00012 -0.99617 D34 3.13553 0.00000 -0.00003 0.00034 0.00031 3.13584 D35 -1.00897 0.00000 -0.00016 0.00033 0.00017 -1.00880 D36 1.11494 -0.00001 -0.00019 0.00019 0.00000 1.11494 D37 1.02930 0.00000 -0.00002 0.00061 0.00058 1.02989 D38 -1.08397 0.00001 -0.00001 0.00064 0.00063 -1.08333 D39 -3.13222 0.00000 -0.00001 0.00053 0.00053 -3.13169 D40 3.14053 0.00000 0.00004 0.00050 0.00054 3.14107 D41 1.02726 0.00000 0.00005 0.00054 0.00059 1.02785 D42 -1.02100 0.00000 0.00005 0.00043 0.00049 -1.02051 D43 -1.05394 0.00001 0.00006 0.00056 0.00062 -1.05331 D44 3.11598 0.00001 0.00007 0.00060 0.00067 3.11665 D45 1.06772 0.00000 0.00007 0.00049 0.00056 1.06829 D46 -1.03259 -0.00001 0.00004 0.00017 0.00021 -1.03238 D47 3.13096 0.00000 0.00005 0.00028 0.00033 3.13130 D48 1.08377 -0.00001 0.00004 0.00014 0.00019 1.08396 D49 3.13470 0.00000 -0.00002 0.00029 0.00028 3.13498 D50 1.01507 0.00001 -0.00001 0.00040 0.00039 1.01547 D51 -1.03212 0.00000 -0.00002 0.00026 0.00025 -1.03187 D52 1.02888 0.00000 0.00000 0.00034 0.00034 1.02922 D53 -1.09076 0.00001 0.00001 0.00045 0.00046 -1.09030 D54 -3.13795 0.00000 0.00000 0.00031 0.00031 -3.13764 D55 -1.09215 0.00001 0.00000 0.00041 0.00041 -1.09174 D56 1.04635 0.00000 -0.00008 0.00036 0.00028 1.04664 D57 3.06744 0.00001 0.00004 0.00038 0.00041 3.06785 D58 3.11852 0.00000 0.00004 0.00035 0.00039 3.11891 D59 -1.02616 0.00000 -0.00004 0.00030 0.00026 -1.02590 D60 0.99492 0.00000 0.00008 0.00031 0.00039 0.99531 D61 1.00717 0.00000 0.00003 0.00042 0.00046 1.00762 D62 -3.13752 0.00000 -0.00005 0.00037 0.00033 -3.13719 D63 -1.11643 0.00000 0.00007 0.00039 0.00046 -1.11597 D64 0.00236 -0.00001 -0.00002 -0.00055 -0.00057 0.00179 D65 2.11307 0.00000 -0.00003 -0.00058 -0.00061 2.11246 D66 -2.10169 -0.00001 -0.00004 -0.00070 -0.00074 -2.10242 D67 -2.10789 -0.00001 -0.00005 -0.00069 -0.00075 -2.10864 D68 0.00282 -0.00001 -0.00006 -0.00072 -0.00079 0.00203 D69 2.07124 -0.00002 -0.00007 -0.00084 -0.00091 2.07033 D70 2.10692 0.00000 -0.00005 -0.00059 -0.00064 2.10628 D71 -2.06555 0.00000 -0.00006 -0.00063 -0.00068 -2.06623 D72 0.00287 -0.00001 -0.00006 -0.00074 -0.00080 0.00207 D73 0.00172 0.00000 0.00007 -0.00061 -0.00053 0.00119 D74 -2.12197 -0.00001 0.00000 -0.00069 -0.00068 -2.12265 D75 2.11942 0.00003 0.00036 -0.00034 0.00002 2.11944 D76 2.12532 0.00000 0.00008 -0.00052 -0.00044 2.12488 D77 0.00164 -0.00001 0.00001 -0.00060 -0.00059 0.00105 D78 -2.04016 0.00003 0.00037 -0.00026 0.00011 -2.04005 D79 -2.11675 -0.00002 -0.00003 -0.00076 -0.00079 -2.11754 D80 2.04275 -0.00003 -0.00010 -0.00084 -0.00094 2.04181 D81 0.00095 0.00000 0.00026 -0.00050 -0.00024 0.00071 D82 -2.07826 0.00001 -0.00027 0.00036 0.00008 -2.07818 D83 1.06929 0.00000 -0.00023 -0.00029 -0.00052 1.06878 D84 -2.09161 0.00000 -0.00033 -0.00004 -0.00038 -2.09199 D85 2.07073 -0.00001 -0.00030 0.00015 -0.00015 2.07058 D86 -1.06490 -0.00001 -0.00025 -0.00050 -0.00075 -1.06565 D87 2.05738 -0.00001 -0.00036 -0.00025 -0.00061 2.05677 D88 -0.00063 0.00000 -0.00017 0.00033 0.00016 -0.00047 D89 -3.13626 -0.00001 -0.00013 -0.00031 -0.00044 -3.13670 D90 -0.01398 -0.00001 -0.00024 -0.00007 -0.00030 -0.01428 D91 2.07662 0.00001 -0.00001 0.00037 0.00036 2.07698 D92 -1.07094 0.00000 -0.00011 0.00097 0.00086 -1.07008 D93 2.08958 0.00001 -0.00006 0.00097 0.00092 2.09050 D94 -0.00063 0.00000 -0.00017 0.00033 0.00016 -0.00047 D95 3.13499 0.00000 -0.00027 0.00093 0.00066 3.13565 D96 0.01233 0.00000 -0.00022 0.00094 0.00072 0.01305 D97 -2.07238 0.00001 0.00017 0.00047 0.00064 -2.07175 D98 1.06324 0.00001 0.00007 0.00106 0.00114 1.06437 D99 -2.05942 0.00001 0.00012 0.00107 0.00119 -2.05823 D100 0.00064 0.00000 0.00018 -0.00034 -0.00016 0.00048 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002149 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-4.407426D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782784 0.316838 -0.013546 2 6 0 0.743326 0.325577 0.055323 3 6 0 -0.153800 2.737732 -0.020619 4 6 0 -1.313758 1.744200 -0.056998 5 1 0 -1.103655 -0.243953 -0.928530 6 1 0 -1.197019 -0.225234 0.874599 7 1 0 -1.906542 1.908908 -0.992982 8 1 0 -1.997246 1.931319 0.810237 9 6 0 1.291212 1.052188 -1.170226 10 1 0 2.411803 1.055927 -1.131908 11 1 0 0.989259 0.494896 -2.093501 12 6 0 0.759449 2.478269 -1.215935 13 1 0 1.608401 3.210586 -1.203104 14 1 0 0.184135 2.648478 -2.161605 15 1 0 -0.538570 3.790725 -0.052921 16 1 0 1.140136 -0.722869 0.089351 17 6 0 0.615796 2.515812 1.280766 18 1 0 -0.050122 2.729893 2.157657 19 6 0 1.153571 1.067206 1.326799 20 1 0 0.769456 0.519692 2.227206 21 6 0 1.855404 3.373969 1.392263 22 6 0 2.650313 1.232790 1.461355 23 8 0 2.037618 4.579992 1.414404 24 8 0 3.573566 0.440141 1.548288 25 8 0 3.003586 2.584614 1.512219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527689 0.000000 3 C 2.501279 2.574703 0.000000 4 C 1.523542 2.501340 1.527721 0.000000 5 H 1.120108 2.168795 3.258369 2.180931 0.000000 6 H 1.119926 2.177049 3.266326 2.181781 1.805642 7 H 2.181012 3.260013 2.168996 1.120084 2.298607 8 H 2.181762 3.264818 2.176905 1.119941 2.924658 9 C 2.485983 1.526471 2.500143 2.916166 2.733823 10 H 3.464444 2.174108 3.262782 3.938141 3.753598 11 H 2.738258 2.169469 3.260940 3.318432 2.506660 12 C 2.914791 2.500088 1.526474 2.485996 3.311231 13 H 3.937841 3.264242 2.174215 3.464514 4.400509 14 H 3.314459 3.259346 2.169328 2.736927 3.397798 15 H 3.482683 3.696244 1.121555 2.188424 4.167090 16 H 2.188424 1.121541 3.696231 3.482734 2.509988 17 C 2.909770 2.512988 1.528113 2.471473 3.931133 18 H 3.327724 3.290912 2.180756 2.733691 4.413416 19 C 2.471649 1.528060 2.513048 2.908767 3.449742 20 H 2.733417 2.180697 3.290109 3.325175 3.748383 21 C 4.275791 3.509533 2.537308 3.847089 5.218378 22 C 3.847136 2.537038 3.510576 4.275605 4.688774 23 O 5.307371 4.649983 3.202425 4.630169 6.215093 24 O 4.629505 3.201925 4.651199 5.306924 5.336573 25 O 4.669836 3.512061 3.513135 4.669924 5.552250 6 7 8 9 10 6 H 0.000000 7 H 2.923328 0.000000 8 H 2.301136 1.805638 0.000000 9 C 3.464738 3.315271 3.938155 0.000000 10 H 4.323313 4.403974 4.896728 1.121252 0.000000 11 H 3.756064 3.405325 4.406157 1.119904 1.806391 12 C 3.937896 2.735212 3.464663 1.522686 2.181832 13 H 4.898172 3.754110 4.323281 2.181828 2.300669 14 H 4.402765 2.506706 3.755607 2.180962 2.925576 15 H 4.173939 2.509242 2.515982 3.477939 4.165096 16 H 2.515263 4.168926 4.172236 2.181785 2.504541 17 C 3.311284 3.449704 2.718643 2.933556 3.343337 18 H 3.419705 3.747911 2.498910 3.960894 4.436719 19 C 2.720323 3.931176 3.307745 2.500861 2.761977 20 H 2.500297 4.411406 3.413961 3.478265 3.777366 21 C 4.747580 4.689140 4.154865 3.503617 3.471936 22 C 4.155969 5.219755 4.744650 2.967321 2.610207 23 O 5.817599 5.337283 4.864217 4.436535 4.363800 24 O 4.863646 6.216665 5.813973 3.601952 2.985353 25 O 5.093808 5.553555 5.091944 3.532148 3.111028 11 12 13 14 15 11 H 0.000000 12 C 2.180987 0.000000 13 H 2.924229 1.121237 0.000000 14 H 2.300169 1.119932 1.806438 0.000000 15 H 4.166619 2.181740 2.503790 2.504711 0.000000 16 H 2.504108 3.477928 4.166748 4.164940 4.817761 17 C 3.950855 2.501112 2.763619 3.471865 2.176392 18 H 4.914048 3.478482 3.778423 4.326376 2.500120 19 C 3.471741 2.934609 3.346843 3.950847 3.490634 20 H 4.326365 3.961230 4.439794 4.912839 4.196375 21 C 4.603240 2.967506 2.612210 3.993677 2.827252 22 C 3.992566 3.506347 3.478017 4.605654 4.359477 23 O 5.485659 3.601338 2.985105 4.466988 3.068017 24 O 4.465900 4.440062 4.371202 5.488925 5.540753 25 O 4.628784 3.534159 3.116306 4.631453 4.056011 16 17 18 19 20 16 H 0.000000 17 C 3.490481 0.000000 18 H 4.197162 1.121702 0.000000 19 C 2.176196 1.545892 2.214437 0.000000 20 H 2.500357 2.214465 2.358290 1.121627 0.000000 21 C 4.358127 1.511784 2.152136 2.412055 3.165961 22 C 2.826240 2.412057 3.165202 1.511873 2.152361 23 O 5.539095 2.510034 2.886858 3.623379 4.330695 24 O 3.066378 3.623311 4.329597 2.509710 2.886224 25 O 4.054189 2.399967 3.124552 2.399888 3.125131 21 22 23 24 25 21 C 0.000000 22 C 2.285017 0.000000 23 O 1.219911 3.403140 0.000000 24 O 3.403494 1.219937 4.417627 0.000000 25 O 1.398496 1.398148 2.219052 2.219222 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331443 0.763363 -0.637564 2 6 0 -1.052029 1.287528 0.012193 3 6 0 -1.053612 -1.287173 0.009620 4 6 0 -2.331749 -0.760176 -0.640436 5 1 0 -3.214975 1.149933 -0.067846 6 1 0 -2.410044 1.154169 -1.684142 7 1 0 -3.216563 -1.148665 -0.074071 8 1 0 -2.408250 -1.146962 -1.688678 9 6 0 -0.969681 0.760066 1.442268 10 1 0 -0.037029 1.147089 1.929690 11 1 0 -1.840712 1.149679 2.028519 12 6 0 -0.972132 -0.762617 1.440816 13 1 0 -0.041740 -1.153575 1.929380 14 1 0 -1.845667 -1.150481 2.024551 15 1 0 -1.048304 -2.408714 0.010938 16 1 0 -1.045247 2.409043 0.015612 17 6 0 0.134393 -0.772641 -0.802187 18 1 0 0.085454 -1.178299 -1.846821 19 6 0 0.134746 0.773251 -0.801473 20 1 0 0.084903 1.179991 -1.845564 21 6 0 1.470875 -1.142827 -0.200297 22 6 0 1.471926 1.142189 -0.200147 23 8 0 2.013088 -2.209141 0.038794 24 8 0 2.014480 2.208486 0.038373 25 8 0 2.213734 -0.000468 0.114292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2658752 0.8639253 0.6522876 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4171942202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213872652261 A.U. after 10 cycles Convg = 0.3544D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030106 0.000001380 -0.000009024 2 6 -0.000024694 0.000017119 0.000028157 3 6 0.000013850 -0.000033645 0.000039566 4 6 0.000044293 0.000025702 0.000018280 5 1 0.000006928 -0.000005088 0.000006825 6 1 0.000017535 0.000003198 0.000001520 7 1 0.000012935 0.000007014 -0.000000916 8 1 0.000001039 0.000005019 -0.000006802 9 6 -0.000007043 -0.000011165 0.000017279 10 1 -0.000003387 -0.000006592 -0.000000389 11 1 -0.000005964 -0.000007673 0.000002793 12 6 -0.000016603 0.000007552 0.000025988 13 1 -0.000009597 0.000002082 0.000009452 14 1 0.000003320 0.000007365 0.000007047 15 1 0.000004856 -0.000008068 0.000006059 16 1 -0.000004277 -0.000008145 -0.000009956 17 6 -0.000052174 0.000030603 -0.000085310 18 1 -0.000007890 0.000000445 -0.000003897 19 6 0.000003620 0.000014508 -0.000081714 20 1 -0.000010346 -0.000015594 0.000024623 21 6 0.000123903 -0.000094986 0.000017265 22 6 -0.000087445 -0.000070098 0.000003408 23 8 -0.000024661 -0.000006917 -0.000003357 24 8 0.000031750 0.000036139 0.000002896 25 8 -0.000040053 0.000109844 -0.000009794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123903 RMS 0.000033542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000098130 RMS 0.000015399 Search for a local minimum. Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 15 DE= -4.78D-07 DEPred=-4.41D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.88D-03 DXMaxT set to 3.57D-01 ITU= 0 1 0 1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00340 0.00578 0.00712 0.00835 0.01600 Eigenvalues --- 0.02011 0.02150 0.02398 0.03126 0.03140 Eigenvalues --- 0.03648 0.03870 0.04249 0.04373 0.04513 Eigenvalues --- 0.04613 0.04657 0.04829 0.04903 0.04976 Eigenvalues --- 0.05143 0.05455 0.05812 0.05950 0.06622 Eigenvalues --- 0.07441 0.07624 0.07939 0.07941 0.07949 Eigenvalues --- 0.08055 0.08230 0.08685 0.08931 0.09891 Eigenvalues --- 0.11075 0.11650 0.11912 0.12736 0.15759 Eigenvalues --- 0.18682 0.18797 0.22869 0.25230 0.25817 Eigenvalues --- 0.26581 0.27244 0.27550 0.28848 0.29767 Eigenvalues --- 0.29822 0.31382 0.31428 0.31534 0.31562 Eigenvalues --- 0.31576 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 0.31596 0.32131 0.37015 0.38397 0.39589 Eigenvalues --- 0.41916 0.56568 1.04605 1.08582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.89265538D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02336 0.05438 -0.03757 -0.03059 -0.00958 Iteration 1 RMS(Cart)= 0.00044424 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88691 -0.00006 0.00000 -0.00012 -0.00012 2.88679 R2 2.87908 0.00001 0.00001 0.00000 0.00000 2.87908 R3 2.11670 -0.00001 0.00000 -0.00002 -0.00002 2.11668 R4 2.11635 -0.00001 0.00000 -0.00001 -0.00001 2.11634 R5 2.88461 -0.00003 -0.00002 -0.00006 -0.00009 2.88452 R6 2.11941 0.00001 -0.00001 0.00000 -0.00001 2.11939 R7 2.88761 -0.00005 -0.00005 -0.00010 -0.00015 2.88746 R8 2.88697 -0.00006 -0.00001 -0.00014 -0.00015 2.88682 R9 2.88462 -0.00004 -0.00002 -0.00009 -0.00011 2.88451 R10 2.11943 -0.00001 -0.00002 -0.00002 -0.00004 2.11939 R11 2.88772 -0.00010 -0.00005 -0.00016 -0.00021 2.88750 R12 2.11665 -0.00001 -0.00001 0.00000 0.00000 2.11665 R13 2.11638 -0.00001 0.00000 -0.00001 -0.00001 2.11637 R14 2.11886 0.00000 0.00000 -0.00002 -0.00002 2.11884 R15 2.11631 0.00000 0.00000 0.00003 0.00003 2.11634 R16 2.87746 0.00001 0.00001 0.00002 0.00003 2.87749 R17 2.11883 -0.00001 0.00001 -0.00001 0.00000 2.11883 R18 2.11636 -0.00001 -0.00001 -0.00001 -0.00002 2.11635 R19 2.11971 0.00000 -0.00004 0.00001 -0.00003 2.11968 R20 2.92131 0.00000 -0.00004 0.00000 -0.00004 2.92127 R21 2.85686 0.00000 0.00000 0.00003 0.00003 2.85689 R22 2.11957 0.00003 -0.00001 0.00012 0.00011 2.11967 R23 2.85703 -0.00001 0.00000 -0.00013 -0.00014 2.85689 R24 4.31806 -0.00003 0.00007 -0.00021 -0.00013 4.31793 R25 2.30530 -0.00001 -0.00001 0.00000 -0.00001 2.30529 R26 2.64277 -0.00008 -0.00004 -0.00032 -0.00036 2.64242 R27 2.30535 0.00000 -0.00001 -0.00002 -0.00003 2.30531 R28 2.64212 0.00006 0.00009 0.00016 0.00025 2.64237 A1 1.92205 0.00000 0.00002 -0.00002 0.00000 1.92205 A2 1.90271 -0.00001 0.00001 -0.00002 -0.00001 1.90270 A3 1.91401 -0.00001 -0.00001 -0.00011 -0.00012 1.91389 A4 1.92401 0.00001 0.00000 0.00007 0.00007 1.92408 A5 1.92536 0.00001 -0.00001 0.00005 0.00003 1.92539 A6 1.87499 0.00000 0.00000 0.00003 0.00002 1.87501 A7 1.90189 0.00000 -0.00001 -0.00001 -0.00002 1.90187 A8 1.92779 0.00000 0.00001 -0.00004 -0.00004 1.92776 A9 1.88440 -0.00001 -0.00005 -0.00002 -0.00007 1.88433 A10 1.92022 0.00000 0.00006 -0.00004 0.00002 1.92023 A11 1.91842 -0.00001 -0.00002 0.00002 0.00001 1.91843 A12 1.91078 0.00001 0.00001 0.00009 0.00010 1.91088 A13 1.90188 0.00000 -0.00001 0.00002 0.00002 1.90189 A14 1.92774 0.00000 0.00004 0.00000 0.00005 1.92779 A15 1.88412 0.00000 -0.00003 0.00004 0.00002 1.88414 A16 1.92014 0.00000 0.00005 0.00000 0.00005 1.92019 A17 1.91865 0.00000 -0.00005 -0.00003 -0.00008 1.91858 A18 1.91097 0.00000 -0.00001 -0.00005 -0.00006 1.91091 A19 1.92195 0.00001 0.00002 0.00002 0.00004 1.92200 A20 1.92415 0.00000 -0.00001 0.00001 0.00000 1.92415 A21 1.92532 0.00000 0.00000 0.00004 0.00005 1.92536 A22 1.90297 -0.00001 -0.00001 -0.00009 -0.00009 1.90288 A23 1.91376 -0.00001 0.00000 -0.00001 -0.00001 1.91375 A24 1.87499 0.00000 0.00000 0.00002 0.00002 1.87501 A25 1.91013 0.00000 0.00002 -0.00002 0.00000 1.91013 A26 1.90525 0.00000 -0.00003 -0.00004 -0.00006 1.90519 A27 1.92257 -0.00001 0.00002 0.00000 0.00002 1.92259 A28 1.87475 0.00000 0.00000 0.00001 0.00000 1.87476 A29 1.92509 0.00000 0.00000 0.00002 0.00002 1.92510 A30 1.92532 0.00001 -0.00002 0.00003 0.00002 1.92534 A31 1.92263 0.00000 0.00002 -0.00002 0.00000 1.92263 A32 1.91029 -0.00001 -0.00001 -0.00006 -0.00007 1.91022 A33 1.90503 0.00000 0.00001 0.00000 0.00001 1.90504 A34 1.92510 0.00001 -0.00001 0.00005 0.00004 1.92514 A35 1.92526 0.00000 -0.00001 0.00004 0.00002 1.92528 A36 1.87481 0.00000 0.00000 -0.00001 -0.00001 1.87480 A37 1.91671 -0.00001 0.00003 -0.00004 -0.00001 1.91670 A38 1.91415 0.00001 0.00004 -0.00001 0.00002 1.91417 A39 1.97504 0.00000 -0.00001 -0.00003 -0.00004 1.97501 A40 1.94130 0.00000 -0.00006 0.00008 0.00002 1.94132 A41 1.89736 0.00000 -0.00002 0.00005 0.00002 1.89739 A42 1.81778 -0.00001 0.00003 -0.00004 -0.00002 1.81777 A43 1.91413 0.00000 0.00004 0.00001 0.00004 1.91417 A44 1.91677 0.00000 0.00014 -0.00010 0.00004 1.91681 A45 1.97469 0.00001 0.00013 0.00005 0.00018 1.97487 A46 1.94142 0.00000 -0.00016 0.00007 -0.00009 1.94133 A47 1.81771 -0.00001 0.00001 -0.00002 -0.00001 1.81770 A48 1.89764 0.00000 -0.00018 0.00000 -0.00018 1.89745 A49 1.32386 0.00000 -0.00003 0.00000 -0.00002 1.32384 A50 2.32539 -0.00003 -0.00011 -0.00028 -0.00038 2.32501 A51 1.93813 0.00003 -0.00002 0.00009 0.00007 1.93820 A52 2.01952 0.00000 0.00013 0.00019 0.00031 2.01984 A53 1.32383 0.00001 -0.00002 0.00006 0.00005 1.32388 A54 2.32459 0.00004 0.00001 0.00033 0.00033 2.32492 A55 1.93829 -0.00001 -0.00005 0.00002 -0.00002 1.93826 A56 2.02017 -0.00003 0.00004 -0.00035 -0.00031 2.01986 A57 3.64925 -0.00002 -0.00013 -0.00027 -0.00041 3.64885 A58 3.64842 0.00004 -0.00001 0.00039 0.00038 3.64880 A59 3.13623 0.00000 0.00012 0.00002 0.00015 3.13638 A60 3.14706 0.00000 0.00007 -0.00021 -0.00014 3.14692 D1 -1.03198 0.00000 0.00007 0.00034 0.00040 -1.03158 D2 3.13988 0.00000 0.00000 0.00042 0.00042 3.14030 D3 1.05111 -0.00001 0.00001 0.00035 0.00036 1.05147 D4 1.08097 0.00001 0.00008 0.00040 0.00048 1.08145 D5 -1.03035 0.00001 0.00001 0.00048 0.00049 -1.02986 D6 -3.11912 0.00000 0.00003 0.00041 0.00043 -3.11869 D7 3.12932 0.00000 0.00008 0.00036 0.00044 3.12976 D8 1.01800 0.00000 0.00001 0.00045 0.00045 1.01845 D9 -1.07077 -0.00001 0.00002 0.00037 0.00039 -1.07038 D10 0.00175 0.00000 -0.00006 -0.00059 -0.00065 0.00110 D11 2.10226 -0.00001 -0.00007 -0.00068 -0.00074 2.10151 D12 -2.11295 0.00000 -0.00008 -0.00062 -0.00070 -2.11365 D13 -2.09841 0.00000 -0.00008 -0.00060 -0.00068 -2.09909 D14 0.00209 0.00000 -0.00009 -0.00069 -0.00077 0.00132 D15 2.07007 0.00000 -0.00010 -0.00063 -0.00073 2.06934 D16 2.11686 -0.00001 -0.00007 -0.00071 -0.00078 2.11609 D17 -2.06582 -0.00001 -0.00007 -0.00080 -0.00087 -2.06669 D18 0.00216 -0.00001 -0.00008 -0.00074 -0.00082 0.00134 D19 -3.13360 0.00000 0.00004 0.00042 0.00046 -3.13314 D20 -1.08629 0.00000 0.00004 0.00039 0.00043 -1.08586 D21 1.03022 0.00000 0.00001 0.00041 0.00043 1.03065 D22 -1.01765 0.00000 0.00008 0.00033 0.00041 -1.01724 D23 1.02966 0.00000 0.00007 0.00031 0.00038 1.03004 D24 -3.13701 0.00000 0.00005 0.00033 0.00038 -3.13663 D25 1.08779 0.00001 0.00012 0.00043 0.00055 1.08834 D26 3.13510 0.00001 0.00011 0.00041 0.00052 3.13562 D27 -1.03157 0.00001 0.00009 0.00042 0.00052 -1.03106 D28 -1.04786 0.00000 0.00002 0.00027 0.00030 -1.04757 D29 1.09068 0.00000 -0.00006 0.00030 0.00024 1.09092 D30 -3.06876 0.00001 -0.00010 0.00026 0.00017 -3.06860 D31 1.02472 0.00000 -0.00003 0.00026 0.00023 1.02496 D32 -3.11992 0.00000 -0.00011 0.00029 0.00018 -3.11974 D33 -0.99617 0.00000 -0.00015 0.00025 0.00010 -0.99607 D34 3.13584 0.00000 0.00004 0.00028 0.00032 3.13616 D35 -1.00880 0.00000 -0.00004 0.00031 0.00027 -1.00853 D36 1.11494 0.00000 -0.00008 0.00027 0.00019 1.11513 D37 1.02989 0.00000 0.00000 0.00036 0.00036 1.03025 D38 -1.08333 0.00000 0.00001 0.00039 0.00040 -1.08294 D39 -3.13169 0.00000 0.00002 0.00042 0.00044 -3.13126 D40 3.14107 0.00000 0.00008 0.00038 0.00047 3.14154 D41 1.02785 0.00000 0.00009 0.00041 0.00050 1.02835 D42 -1.02051 0.00001 0.00010 0.00044 0.00054 -1.01997 D43 -1.05331 0.00000 0.00008 0.00035 0.00043 -1.05288 D44 3.11665 0.00000 0.00008 0.00038 0.00047 3.11711 D45 1.06829 0.00000 0.00009 0.00042 0.00051 1.06880 D46 -1.03238 0.00001 0.00008 0.00040 0.00048 -1.03190 D47 3.13130 0.00000 0.00009 0.00039 0.00047 3.13177 D48 1.08396 0.00001 0.00008 0.00043 0.00052 1.08447 D49 3.13498 0.00000 0.00000 0.00038 0.00038 3.13536 D50 1.01547 0.00000 0.00001 0.00037 0.00037 1.01584 D51 -1.03187 0.00000 0.00000 0.00041 0.00041 -1.03146 D52 1.02922 0.00000 0.00002 0.00045 0.00047 1.02968 D53 -1.09030 0.00000 0.00002 0.00044 0.00046 -1.08984 D54 -3.13764 0.00000 0.00002 0.00048 0.00050 -3.13714 D55 -1.09174 0.00000 0.00001 0.00020 0.00021 -1.09153 D56 1.04664 0.00000 -0.00002 0.00026 0.00024 1.04688 D57 3.06785 0.00000 0.00003 0.00018 0.00021 3.06807 D58 3.11891 0.00000 0.00006 0.00016 0.00023 3.11913 D59 -1.02590 0.00000 0.00003 0.00023 0.00025 -1.02565 D60 0.99531 0.00000 0.00008 0.00014 0.00023 0.99554 D61 1.00762 0.00000 0.00004 0.00020 0.00024 1.00787 D62 -3.13719 0.00000 0.00001 0.00027 0.00027 -3.13692 D63 -1.11597 0.00000 0.00006 0.00019 0.00024 -1.11573 D64 0.00179 0.00000 -0.00008 -0.00066 -0.00073 0.00105 D65 2.11246 -0.00001 -0.00008 -0.00071 -0.00079 2.11167 D66 -2.10242 0.00000 -0.00009 -0.00067 -0.00077 -2.10319 D67 -2.10864 0.00000 -0.00012 -0.00064 -0.00076 -2.10940 D68 0.00203 0.00000 -0.00012 -0.00069 -0.00082 0.00121 D69 2.07033 0.00000 -0.00014 -0.00066 -0.00079 2.06954 D70 2.10628 0.00000 -0.00011 -0.00068 -0.00079 2.10549 D71 -2.06623 -0.00001 -0.00011 -0.00073 -0.00085 -2.06708 D72 0.00207 0.00000 -0.00012 -0.00070 -0.00082 0.00125 D73 0.00119 0.00000 -0.00001 -0.00048 -0.00049 0.00069 D74 -2.12265 0.00000 -0.00011 -0.00041 -0.00052 -2.12317 D75 2.11944 0.00000 0.00017 -0.00043 -0.00026 2.11918 D76 2.12488 -0.00001 0.00001 -0.00049 -0.00048 2.12441 D77 0.00105 0.00000 -0.00009 -0.00041 -0.00050 0.00055 D78 -2.04005 0.00000 0.00019 -0.00043 -0.00024 -2.04029 D79 -2.11754 -0.00001 -0.00004 -0.00042 -0.00045 -2.11799 D80 2.04181 0.00000 -0.00013 -0.00034 -0.00048 2.04133 D81 0.00071 0.00000 0.00015 -0.00036 -0.00022 0.00050 D82 -2.07818 -0.00001 -0.00016 0.00030 0.00015 -2.07803 D83 1.06878 -0.00001 -0.00028 0.00028 0.00000 1.06878 D84 -2.09199 0.00000 -0.00038 0.00050 0.00012 -2.09187 D85 2.07058 0.00000 -0.00017 0.00033 0.00016 2.07074 D86 -1.06565 0.00000 -0.00029 0.00031 0.00002 -1.06563 D87 2.05677 0.00000 -0.00039 0.00053 0.00014 2.05691 D88 -0.00047 0.00000 -0.00010 0.00024 0.00014 -0.00033 D89 -3.13670 0.00000 -0.00022 0.00022 0.00000 -3.13670 D90 -0.01428 0.00000 -0.00032 0.00044 0.00012 -0.01416 D91 2.07698 0.00000 0.00002 0.00026 0.00029 2.07727 D92 -1.07008 0.00000 -0.00004 0.00047 0.00043 -1.06965 D93 2.09050 0.00000 0.00019 0.00021 0.00040 2.09090 D94 -0.00047 0.00000 -0.00010 0.00024 0.00014 -0.00033 D95 3.13565 0.00000 -0.00016 0.00045 0.00029 3.13594 D96 0.01305 -0.00001 0.00007 0.00019 0.00026 0.01330 D97 -2.07175 0.00000 0.00017 0.00017 0.00033 -2.07142 D98 1.06437 0.00000 0.00010 0.00038 0.00048 1.06485 D99 -2.05823 0.00000 0.00033 0.00012 0.00044 -2.05779 D100 0.00048 0.00000 0.00010 -0.00025 -0.00015 0.00034 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001800 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-1.337748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782805 0.316874 -0.013259 2 6 0 0.743257 0.325462 0.055309 3 6 0 -0.153670 2.737701 -0.020620 4 6 0 -1.313612 1.744282 -0.057257 5 1 0 -1.103908 -0.244359 -0.927880 6 1 0 -1.196812 -0.224733 0.875267 7 1 0 -1.905907 1.908867 -0.993569 8 1 0 -1.997483 1.931701 0.809603 9 6 0 1.290925 1.051938 -1.170359 10 1 0 2.411523 1.055161 -1.132529 11 1 0 0.988307 0.494818 -2.093538 12 6 0 0.759764 2.478274 -1.215726 13 1 0 1.608985 3.210267 -1.202350 14 1 0 0.184810 2.649078 -2.161497 15 1 0 -0.538328 3.790713 -0.052830 16 1 0 1.139928 -0.723031 0.089295 17 6 0 0.615695 2.515648 1.280746 18 1 0 -0.050387 2.729463 2.157555 19 6 0 1.153705 1.067146 1.326591 20 1 0 0.769894 0.519613 2.227185 21 6 0 1.855168 3.373987 1.392558 22 6 0 2.650357 1.232966 1.461048 23 8 0 2.036729 4.580098 1.414896 24 8 0 3.574024 0.440786 1.547599 25 8 0 3.003373 2.584977 1.512357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527626 0.000000 3 C 2.501253 2.574711 0.000000 4 C 1.523544 2.501286 1.527642 0.000000 5 H 1.120099 2.168726 3.258643 2.180975 0.000000 6 H 1.119919 2.176904 3.266002 2.181803 1.805646 7 H 2.181011 3.259661 2.168855 1.120082 2.298674 8 H 2.181790 3.265060 2.176822 1.119933 2.924476 9 C 2.485872 1.526425 2.500110 2.915811 2.733936 10 H 3.464328 2.174059 3.263050 3.937986 3.753516 11 H 2.737894 2.169395 3.260617 3.317595 2.506492 12 C 2.914978 2.500080 1.526414 2.485897 3.311926 13 H 3.937807 3.263938 2.174111 3.464380 4.401086 14 H 3.315175 3.259645 2.169280 2.737107 3.399203 15 H 3.482656 3.696230 1.121532 2.188371 4.167421 16 H 2.188338 1.121534 3.696233 3.482667 2.509695 17 C 2.909443 2.512943 1.528000 2.471332 3.930992 18 H 3.327079 3.290673 2.180638 2.733443 4.412871 19 C 2.471473 1.527980 2.512958 2.908815 3.449565 20 H 2.733417 2.180699 3.290214 3.325581 3.748229 21 C 4.275648 3.509714 2.537196 3.846956 5.218524 22 C 3.847000 2.537064 3.510289 4.275482 4.688706 23 O 5.307022 4.650105 3.202028 4.629673 6.215109 24 O 4.629643 3.202104 4.650895 5.306944 5.336709 25 O 4.669790 3.512339 3.512871 4.669777 5.552446 6 7 8 9 10 6 H 0.000000 7 H 2.923631 0.000000 8 H 2.301216 1.805640 0.000000 9 C 3.464580 3.314411 3.938002 0.000000 10 H 4.323130 4.403218 4.896890 1.121241 0.000000 11 H 3.755836 3.403812 4.405428 1.119920 1.806396 12 C 3.937853 2.734846 3.464550 1.522702 2.181852 13 H 4.897777 3.753891 4.323112 2.181872 2.300744 14 H 4.403363 2.506605 3.755591 2.180986 2.925337 15 H 4.173580 2.509304 2.515721 3.477920 4.165407 16 H 2.515235 4.168524 4.172504 2.181752 2.504351 17 C 3.310481 3.449517 2.718763 2.933649 3.343938 18 H 3.418454 3.747788 2.498917 3.960835 4.437222 19 C 2.719848 3.931014 3.308281 2.500764 2.762159 20 H 2.499933 4.411711 3.414954 3.478240 3.777491 21 C 4.746889 4.688909 4.154871 3.504116 3.473119 22 C 4.155566 5.219342 4.745000 2.967344 2.610613 23 O 5.816647 5.336718 4.863667 4.437080 4.365206 24 O 4.863725 6.216305 5.814564 3.601853 2.985290 25 O 5.093320 5.553181 5.092072 3.532655 3.112241 11 12 13 14 15 11 H 0.000000 12 C 2.181028 0.000000 13 H 2.924572 1.121236 0.000000 14 H 2.300231 1.119924 1.806425 0.000000 15 H 4.166296 2.181712 2.503851 2.504543 0.000000 16 H 2.504177 3.477923 4.166436 4.165265 4.817740 17 C 3.950745 2.500904 2.763130 3.471671 2.176231 18 H 4.913686 3.478284 3.778048 4.326198 2.500027 19 C 3.471628 2.934254 3.346011 3.950699 3.490501 20 H 4.326311 3.961072 4.439077 4.912990 4.196428 21 C 4.603687 2.967382 2.611697 3.993357 2.826947 22 C 3.992788 3.505745 3.476760 4.605119 4.359083 23 O 5.486147 3.601177 2.984858 4.466433 3.067289 24 O 4.466177 4.439299 4.369625 5.488234 5.540290 25 O 4.629442 3.533780 3.115275 4.630940 4.055521 16 17 18 19 20 16 H 0.000000 17 C 3.490475 0.000000 18 H 4.196935 1.121684 0.000000 19 C 2.176195 1.545870 2.214415 0.000000 20 H 2.500332 2.214426 2.358208 1.121683 0.000000 21 C 4.358396 1.511801 2.152155 2.412036 3.165734 22 C 2.826486 2.411976 3.165223 1.511800 2.152204 23 O 5.539372 2.509838 2.886597 3.623308 4.330384 24 O 3.066911 3.623254 4.329716 2.509803 2.886381 25 O 4.054682 2.399887 3.124517 2.399915 3.124922 21 22 23 24 25 21 C 0.000000 22 C 2.284948 0.000000 23 O 1.219904 3.403228 0.000000 24 O 3.403259 1.219919 4.417554 0.000000 25 O 1.398307 1.398280 2.219101 2.219108 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331415 0.762770 -0.638121 2 6 0 -1.052336 1.287506 0.011687 3 6 0 -1.053268 -1.287205 0.010116 4 6 0 -2.331565 -0.760773 -0.639895 5 1 0 -3.215175 1.149728 -0.069041 6 1 0 -2.409552 1.152847 -1.684999 7 1 0 -3.216118 -1.148942 -0.072908 8 1 0 -2.408382 -1.148367 -1.687807 9 6 0 -0.970192 0.760610 1.441934 10 1 0 -0.038012 1.148443 1.929588 11 1 0 -1.841743 1.149887 2.027667 12 6 0 -0.971636 -0.762091 1.441037 13 1 0 -0.040801 -1.152299 1.929353 14 1 0 -1.844678 -1.150340 2.025238 15 1 0 -1.047619 -2.408721 0.011805 16 1 0 -1.045901 2.409018 0.014677 17 6 0 0.134418 -0.772705 -0.801964 18 1 0 0.085308 -1.178551 -1.846499 19 6 0 0.134630 0.773165 -0.801508 20 1 0 0.085062 1.179657 -1.845769 21 6 0 1.471058 -1.142651 -0.200237 22 6 0 1.471690 1.142297 -0.200215 23 8 0 2.013048 -2.209087 0.038776 24 8 0 2.014353 2.208467 0.038529 25 8 0 2.213763 -0.000369 0.114157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659252 0.8639783 0.6523153 Standard basis: VSTO-6G (5D, 7F) There are 64 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 64 basis functions, 384 primitive gaussians, 64 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 496.4251314050 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 64 RedAO= F NBF= 64 NBsUse= 64 1.00D-04 NBFU= 64 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=900310. SCF Done: E(RAM1) = -0.213872789387 A.U. after 9 cycles Convg = 0.9112D-08 -V/T = 0.9956 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014387 -0.000006517 -0.000007178 2 6 -0.000003378 -0.000002074 0.000013920 3 6 0.000004852 -0.000007195 0.000023115 4 6 -0.000009805 -0.000000861 0.000005037 5 1 -0.000003291 -0.000002884 0.000001921 6 1 0.000000881 0.000001055 0.000004480 7 1 0.000001762 0.000000665 -0.000004186 8 1 -0.000005218 -0.000002112 -0.000002384 9 6 0.000008104 0.000003019 -0.000021999 10 1 0.000003301 -0.000002007 -0.000002689 11 1 -0.000002234 0.000001524 0.000004685 12 6 0.000006349 -0.000000567 -0.000019780 13 1 -0.000001055 -0.000000423 0.000002652 14 1 0.000003739 0.000003946 -0.000001107 15 1 -0.000006067 0.000012017 -0.000003821 16 1 0.000004607 -0.000013547 -0.000006402 17 6 -0.000023158 0.000023489 -0.000017881 18 1 -0.000012521 0.000001518 0.000010850 19 6 -0.000000243 -0.000007084 0.000012071 20 1 -0.000009811 -0.000010412 0.000002735 21 6 0.000000011 -0.000054362 0.000002728 22 6 -0.000009137 0.000007306 -0.000004699 23 8 0.000016030 0.000041170 0.000005139 24 8 0.000026112 -0.000003345 0.000006100 25 8 0.000024560 0.000017680 -0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054362 RMS 0.000012499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043184 RMS 0.000006881 Search for a local minimum. Step number 16 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 6 9 8 10 11 12 13 14 15 16 DE= -1.37D-07 DEPred=-1.34D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.82D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 0 1 0 0 -1 0 -1 1 1 1 0 1 0 Eigenvalues --- 0.00267 0.00551 0.00712 0.00862 0.01601 Eigenvalues --- 0.02013 0.02145 0.02359 0.03121 0.03140 Eigenvalues --- 0.03657 0.03870 0.04254 0.04371 0.04536 Eigenvalues --- 0.04625 0.04658 0.04855 0.04918 0.04981 Eigenvalues --- 0.05143 0.05456 0.05812 0.05981 0.06632 Eigenvalues --- 0.07441 0.07640 0.07939 0.07949 0.07952 Eigenvalues --- 0.08054 0.08238 0.08683 0.08939 0.09886 Eigenvalues --- 0.11127 0.11508 0.12588 0.12736 0.15758 Eigenvalues --- 0.18659 0.18932 0.22854 0.25394 0.25880 Eigenvalues --- 0.26642 0.27262 0.27532 0.28819 0.29769 Eigenvalues --- 0.29845 0.31424 0.31537 0.31558 0.31576 Eigenvalues --- 0.31577 0.31582 0.31582 0.31583 0.31593 Eigenvalues --- 0.31750 0.32546 0.37120 0.38017 0.40681 Eigenvalues --- 0.45136 0.58154 1.05894 1.09651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.46688888D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16365 -0.09967 -0.09723 0.02293 0.01032 Iteration 1 RMS(Cart)= 0.00029479 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88679 0.00002 0.00000 0.00006 0.00006 2.88685 R2 2.87908 0.00001 0.00000 0.00002 0.00002 2.87910 R3 2.11668 0.00000 0.00000 0.00000 0.00000 2.11668 R4 2.11634 0.00000 0.00000 0.00001 0.00001 2.11635 R5 2.88452 0.00002 0.00000 0.00007 0.00007 2.88459 R6 2.11939 0.00001 0.00000 0.00005 0.00004 2.11944 R7 2.88746 0.00002 0.00000 0.00003 0.00003 2.88750 R8 2.88682 0.00002 -0.00001 0.00006 0.00004 2.88687 R9 2.88451 0.00002 0.00000 0.00006 0.00006 2.88457 R10 2.11939 0.00001 0.00000 0.00004 0.00004 2.11943 R11 2.88750 0.00000 0.00003 -0.00005 -0.00002 2.88748 R12 2.11665 0.00000 0.00000 0.00001 0.00001 2.11666 R13 2.11637 0.00000 0.00000 0.00000 0.00000 2.11637 R14 2.11884 0.00000 0.00000 0.00001 0.00001 2.11884 R15 2.11634 0.00000 0.00001 -0.00002 -0.00001 2.11633 R16 2.87749 0.00001 0.00000 0.00002 0.00002 2.87751 R17 2.11883 0.00000 0.00000 0.00000 0.00000 2.11883 R18 2.11635 0.00000 0.00000 0.00000 0.00000 2.11635 R19 2.11968 0.00002 0.00001 0.00002 0.00003 2.11971 R20 2.92127 0.00002 0.00002 0.00004 0.00006 2.92133 R21 2.85689 0.00002 0.00005 0.00000 0.00005 2.85694 R22 2.11967 0.00001 0.00003 0.00001 0.00004 2.11972 R23 2.85689 0.00003 0.00000 0.00002 0.00002 2.85691 R24 4.31793 0.00000 -0.00003 -0.00003 -0.00006 4.31787 R25 2.30529 0.00004 0.00001 0.00002 0.00003 2.30532 R26 2.64242 0.00001 -0.00008 -0.00002 -0.00010 2.64232 R27 2.30531 0.00002 0.00002 0.00000 0.00002 2.30533 R28 2.64237 0.00001 0.00004 0.00004 0.00008 2.64245 A1 1.92205 0.00000 -0.00001 -0.00001 -0.00002 1.92203 A2 1.90270 0.00000 0.00000 0.00003 0.00003 1.90274 A3 1.91389 0.00000 -0.00001 -0.00001 -0.00003 1.91387 A4 1.92408 0.00000 0.00000 0.00002 0.00002 1.92410 A5 1.92539 0.00000 0.00001 -0.00002 -0.00001 1.92538 A6 1.87501 0.00000 0.00000 0.00000 0.00000 1.87502 A7 1.90187 0.00000 0.00000 -0.00001 0.00000 1.90187 A8 1.92776 0.00000 -0.00001 -0.00001 -0.00002 1.92773 A9 1.88433 0.00000 0.00001 -0.00005 -0.00003 1.88430 A10 1.92023 0.00000 -0.00002 -0.00002 -0.00004 1.92019 A11 1.91843 0.00000 0.00001 0.00003 0.00004 1.91846 A12 1.91088 0.00000 0.00000 0.00006 0.00006 1.91095 A13 1.90189 0.00000 0.00000 -0.00001 0.00000 1.90189 A14 1.92779 0.00000 -0.00001 0.00000 -0.00001 1.92778 A15 1.88414 0.00000 0.00002 0.00003 0.00005 1.88419 A16 1.92019 0.00000 -0.00001 -0.00001 -0.00002 1.92017 A17 1.91858 0.00000 0.00001 -0.00002 -0.00002 1.91856 A18 1.91091 0.00000 -0.00001 0.00001 0.00001 1.91092 A19 1.92200 0.00000 -0.00001 0.00002 0.00001 1.92201 A20 1.92415 0.00000 0.00000 -0.00002 -0.00002 1.92413 A21 1.92536 0.00000 0.00000 0.00000 0.00000 1.92536 A22 1.90288 0.00000 -0.00001 -0.00003 -0.00003 1.90284 A23 1.91375 0.00000 0.00000 0.00005 0.00005 1.91380 A24 1.87501 0.00000 0.00000 -0.00001 -0.00001 1.87500 A25 1.91013 0.00000 0.00000 0.00001 0.00002 1.91015 A26 1.90519 0.00000 0.00000 -0.00002 -0.00003 1.90516 A27 1.92259 0.00000 0.00000 0.00000 0.00000 1.92259 A28 1.87476 0.00000 0.00000 0.00000 0.00000 1.87476 A29 1.92510 0.00000 0.00000 0.00002 0.00002 1.92512 A30 1.92534 0.00000 0.00000 -0.00001 -0.00001 1.92533 A31 1.92263 0.00000 -0.00001 0.00000 -0.00001 1.92262 A32 1.91022 0.00000 0.00000 -0.00002 -0.00003 1.91019 A33 1.90504 0.00000 0.00001 0.00002 0.00003 1.90507 A34 1.92514 0.00000 0.00000 0.00000 0.00000 1.92514 A35 1.92528 0.00000 0.00000 0.00002 0.00002 1.92530 A36 1.87480 0.00000 0.00000 -0.00001 -0.00002 1.87478 A37 1.91670 0.00000 0.00000 0.00002 0.00001 1.91672 A38 1.91417 0.00000 -0.00001 0.00001 -0.00001 1.91416 A39 1.97501 0.00001 0.00000 0.00002 0.00002 1.97502 A40 1.94132 0.00000 0.00003 -0.00003 0.00000 1.94131 A41 1.89739 0.00000 0.00001 0.00001 0.00003 1.89741 A42 1.81777 -0.00001 -0.00002 -0.00002 -0.00005 1.81772 A43 1.91417 0.00000 -0.00001 0.00001 0.00000 1.91417 A44 1.91681 -0.00001 -0.00003 -0.00002 -0.00006 1.91676 A45 1.97487 0.00001 -0.00002 0.00011 0.00009 1.97496 A46 1.94133 0.00000 0.00005 -0.00007 -0.00003 1.94131 A47 1.81770 0.00000 0.00000 0.00000 0.00000 1.81770 A48 1.89745 0.00000 0.00002 -0.00003 -0.00001 1.89745 A49 1.32384 0.00001 0.00001 0.00002 0.00003 1.32387 A50 2.32501 0.00000 -0.00007 -0.00002 -0.00009 2.32492 A51 1.93820 0.00002 0.00002 0.00005 0.00007 1.93828 A52 2.01984 -0.00002 0.00005 -0.00003 0.00002 2.01985 A53 1.32388 0.00000 0.00001 0.00000 0.00002 1.32390 A54 2.32492 0.00001 0.00011 0.00003 0.00014 2.32506 A55 1.93826 0.00001 0.00000 0.00001 0.00001 1.93827 A56 2.01986 -0.00002 -0.00011 -0.00004 -0.00015 2.01972 A57 3.64885 0.00001 -0.00006 0.00000 -0.00006 3.64879 A58 3.64880 0.00001 0.00012 0.00003 0.00015 3.64896 A59 3.13638 0.00000 0.00009 -0.00031 -0.00022 3.13616 A60 3.14692 0.00000 -0.00006 0.00026 0.00020 3.14712 D1 -1.03158 0.00000 0.00008 0.00019 0.00027 -1.03131 D2 3.14030 0.00000 0.00011 0.00023 0.00034 3.14063 D3 1.05147 0.00000 0.00011 0.00019 0.00029 1.05176 D4 1.08145 0.00000 0.00009 0.00022 0.00031 1.08176 D5 -1.02986 0.00000 0.00011 0.00026 0.00037 -1.02948 D6 -3.11869 0.00000 0.00011 0.00022 0.00033 -3.11836 D7 3.12976 0.00000 0.00008 0.00023 0.00031 3.13007 D8 1.01845 0.00000 0.00011 0.00027 0.00038 1.01883 D9 -1.07038 0.00000 0.00010 0.00023 0.00033 -1.07005 D10 0.00110 0.00000 -0.00015 -0.00032 -0.00047 0.00063 D11 2.10151 0.00000 -0.00016 -0.00035 -0.00052 2.10100 D12 -2.11365 0.00000 -0.00015 -0.00038 -0.00054 -2.11419 D13 -2.09909 0.00000 -0.00015 -0.00036 -0.00051 -2.09960 D14 0.00132 0.00000 -0.00016 -0.00040 -0.00056 0.00076 D15 2.06934 0.00000 -0.00015 -0.00043 -0.00058 2.06877 D16 2.11609 0.00000 -0.00017 -0.00035 -0.00052 2.11557 D17 -2.06669 0.00000 -0.00017 -0.00039 -0.00057 -2.06725 D18 0.00134 0.00000 -0.00017 -0.00042 -0.00059 0.00075 D19 -3.13314 0.00000 0.00009 0.00023 0.00032 -3.13282 D20 -1.08586 0.00000 0.00009 0.00023 0.00032 -1.08554 D21 1.03065 0.00000 0.00009 0.00020 0.00029 1.03094 D22 -1.01724 0.00000 0.00007 0.00020 0.00027 -1.01697 D23 1.03004 0.00000 0.00007 0.00019 0.00026 1.03031 D24 -3.13663 0.00000 0.00007 0.00017 0.00024 -3.13639 D25 1.08834 0.00000 0.00007 0.00028 0.00034 1.08868 D26 3.13562 0.00000 0.00007 0.00027 0.00034 3.13596 D27 -1.03106 0.00000 0.00007 0.00025 0.00031 -1.03074 D28 -1.04757 0.00000 0.00008 0.00009 0.00016 -1.04741 D29 1.09092 0.00000 0.00011 -0.00001 0.00009 1.09102 D30 -3.06860 0.00000 0.00010 0.00001 0.00011 -3.06849 D31 1.02496 0.00000 0.00009 0.00007 0.00016 1.02511 D32 -3.11974 0.00000 0.00012 -0.00003 0.00009 -3.11965 D33 -0.99607 0.00000 0.00011 0.00000 0.00011 -0.99597 D34 3.13616 0.00000 0.00008 0.00009 0.00017 3.13633 D35 -1.00853 0.00000 0.00011 0.00000 0.00010 -1.00843 D36 1.11513 0.00000 0.00010 0.00002 0.00012 1.11525 D37 1.03025 0.00000 0.00010 0.00018 0.00029 1.03054 D38 -1.08294 0.00000 0.00011 0.00022 0.00033 -1.08261 D39 -3.13126 0.00000 0.00011 0.00022 0.00033 -3.13093 D40 3.14154 0.00000 0.00009 0.00016 0.00026 -3.14139 D41 1.02835 0.00000 0.00010 0.00020 0.00030 1.02865 D42 -1.01997 0.00000 0.00009 0.00020 0.00030 -1.01967 D43 -1.05288 0.00000 0.00009 0.00020 0.00029 -1.05260 D44 3.11711 0.00000 0.00009 0.00024 0.00033 3.11744 D45 1.06880 0.00000 0.00009 0.00024 0.00033 1.06912 D46 -1.03190 0.00000 0.00007 0.00020 0.00028 -1.03162 D47 3.13177 0.00000 0.00008 0.00022 0.00030 3.13206 D48 1.08447 0.00000 0.00008 0.00024 0.00032 1.08479 D49 3.13536 0.00000 0.00009 0.00022 0.00030 3.13566 D50 1.01584 0.00000 0.00009 0.00023 0.00032 1.01616 D51 -1.03146 0.00000 0.00009 0.00025 0.00034 -1.03112 D52 1.02968 0.00000 0.00010 0.00022 0.00032 1.03000 D53 -1.08984 0.00000 0.00010 0.00024 0.00034 -1.08950 D54 -3.13714 0.00000 0.00010 0.00026 0.00036 -3.13678 D55 -1.09153 0.00000 0.00006 0.00010 0.00017 -1.09136 D56 1.04688 0.00000 0.00009 0.00008 0.00017 1.04704 D57 3.06807 0.00000 0.00005 0.00006 0.00011 3.06818 D58 3.11913 0.00000 0.00005 0.00011 0.00015 3.11929 D59 -1.02565 0.00000 0.00007 0.00008 0.00015 -1.02550 D60 0.99554 0.00000 0.00004 0.00007 0.00010 0.99564 D61 1.00787 0.00000 0.00006 0.00013 0.00019 1.00805 D62 -3.13692 0.00000 0.00008 0.00010 0.00019 -3.13673 D63 -1.11573 0.00000 0.00005 0.00009 0.00013 -1.11559 D64 0.00105 0.00000 -0.00014 -0.00033 -0.00047 0.00058 D65 2.11167 0.00000 -0.00015 -0.00036 -0.00051 2.11116 D66 -2.10319 0.00000 -0.00015 -0.00037 -0.00052 -2.10371 D67 -2.10940 0.00000 -0.00015 -0.00036 -0.00050 -2.10990 D68 0.00121 0.00000 -0.00015 -0.00039 -0.00054 0.00067 D69 2.06954 0.00000 -0.00015 -0.00039 -0.00055 2.06899 D70 2.10549 0.00000 -0.00015 -0.00036 -0.00051 2.10498 D71 -2.06708 0.00000 -0.00016 -0.00039 -0.00055 -2.06763 D72 0.00125 0.00000 -0.00016 -0.00040 -0.00056 0.00069 D73 0.00069 0.00000 -0.00014 -0.00018 -0.00031 0.00038 D74 -2.12317 0.00001 -0.00012 -0.00011 -0.00023 -2.12339 D75 2.11918 0.00000 -0.00017 -0.00004 -0.00021 2.11897 D76 2.12441 0.00000 -0.00013 -0.00017 -0.00031 2.12410 D77 0.00055 0.00000 -0.00012 -0.00010 -0.00022 0.00033 D78 -2.04029 0.00000 -0.00016 -0.00004 -0.00020 -2.04049 D79 -2.11799 -0.00001 -0.00012 -0.00018 -0.00030 -2.11830 D80 2.04133 0.00000 -0.00010 -0.00011 -0.00022 2.04112 D81 0.00050 0.00000 -0.00015 -0.00005 -0.00020 0.00030 D82 -2.07803 0.00000 0.00013 0.00003 0.00016 -2.07788 D83 1.06878 0.00000 0.00003 0.00034 0.00038 1.06915 D84 -2.09187 0.00000 0.00013 0.00018 0.00032 -2.09155 D85 2.07074 0.00000 0.00012 -0.00001 0.00011 2.07086 D86 -1.06563 0.00000 0.00003 0.00030 0.00033 -1.06530 D87 2.05691 0.00000 0.00013 0.00014 0.00027 2.05718 D88 -0.00033 0.00000 0.00010 0.00003 0.00013 -0.00020 D89 -3.13670 0.00000 0.00001 0.00035 0.00035 -3.13635 D90 -0.01416 0.00000 0.00011 0.00018 0.00029 -0.01388 D91 2.07727 0.00000 0.00007 0.00010 0.00017 2.07744 D92 -1.06965 0.00000 0.00013 -0.00016 -0.00003 -1.06968 D93 2.09090 0.00000 0.00013 -0.00003 0.00010 2.09100 D94 -0.00033 0.00000 0.00010 0.00003 0.00013 -0.00020 D95 3.13594 0.00000 0.00016 -0.00023 -0.00007 3.13587 D96 0.01330 0.00000 0.00015 -0.00010 0.00005 0.01335 D97 -2.07142 0.00000 0.00003 0.00013 0.00016 -2.07125 D98 1.06485 0.00000 0.00009 -0.00013 -0.00004 1.06481 D99 -2.05779 0.00000 0.00009 0.00000 0.00008 -2.05770 D100 0.00034 0.00000 -0.00010 -0.00003 -0.00013 0.00020 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001328 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-2.604225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5276 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5235 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1201 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1199 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5264 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1215 -DE/DX = 0.0 ! ! R7 R(2,19) 1.528 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5276 -DE/DX = 0.0 ! ! R9 R(3,12) 1.5264 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1215 -DE/DX = 0.0 ! ! R11 R(3,17) 1.528 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1201 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1199 -DE/DX = 0.0 ! ! R14 R(9,10) 1.1212 -DE/DX = 0.0 ! ! R15 R(9,11) 1.1199 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5227 -DE/DX = 0.0 ! ! R17 R(12,13) 1.1212 -DE/DX = 0.0 ! ! R18 R(12,14) 1.1199 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1217 -DE/DX = 0.0 ! ! R20 R(17,19) 1.5459 -DE/DX = 0.0 ! ! R21 R(17,21) 1.5118 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1217 -DE/DX = 0.0 ! ! R23 R(19,22) 1.5118 -DE/DX = 0.0 ! ! R24 R(21,22) 2.2849 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2199 -DE/DX = 0.0 ! ! R26 R(21,25) 1.3983 -DE/DX = 0.0 ! ! R27 R(22,24) 1.2199 -DE/DX = 0.0 ! ! R28 R(22,25) 1.3983 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.1254 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.017 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.658 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.2417 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.3169 -DE/DX = 0.0 ! ! A6 A(5,1,6) 107.4304 -DE/DX = 0.0 ! ! A7 A(1,2,9) 108.9691 -DE/DX = 0.0 ! ! A8 A(1,2,16) 110.4524 -DE/DX = 0.0 ! ! A9 A(1,2,19) 107.964 -DE/DX = 0.0 ! ! A10 A(9,2,16) 110.0213 -DE/DX = 0.0 ! ! A11 A(9,2,19) 109.9178 -DE/DX = 0.0 ! ! A12 A(16,2,19) 109.4856 -DE/DX = 0.0 ! ! A13 A(4,3,12) 108.9704 -DE/DX = 0.0 ! ! A14 A(4,3,15) 110.454 -DE/DX = 0.0 ! ! A15 A(4,3,17) 107.9532 -DE/DX = 0.0 ! ! A16 A(12,3,15) 110.019 -DE/DX = 0.0 ! ! A17 A(12,3,17) 109.9264 -DE/DX = 0.0 ! ! A18 A(15,3,17) 109.4872 -DE/DX = 0.0 ! ! A19 A(1,4,3) 110.1223 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.2455 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.3151 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.0267 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.6497 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.4302 -DE/DX = 0.0 ! ! A25 A(2,9,10) 109.4426 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.1593 -DE/DX = 0.0 ! ! A27 A(2,9,12) 110.1561 -DE/DX = 0.0 ! ! A28 A(10,9,11) 107.4157 -DE/DX = 0.0 ! ! A29 A(10,9,12) 110.3003 -DE/DX = 0.0 ! ! A30 A(11,9,12) 110.3139 -DE/DX = 0.0 ! ! A31 A(3,12,9) 110.1586 -DE/DX = 0.0 ! ! A32 A(3,12,13) 109.4476 -DE/DX = 0.0 ! ! A33 A(3,12,14) 109.1509 -DE/DX = 0.0 ! ! A34 A(9,12,13) 110.3022 -DE/DX = 0.0 ! ! A35 A(9,12,14) 110.3104 -DE/DX = 0.0 ! ! A36 A(13,12,14) 107.4182 -DE/DX = 0.0 ! ! A37 A(3,17,18) 109.8191 -DE/DX = 0.0 ! ! A38 A(3,17,19) 109.6738 -DE/DX = 0.0 ! ! A39 A(3,17,21) 113.1596 -DE/DX = 0.0 ! ! A40 A(18,17,19) 111.2292 -DE/DX = 0.0 ! ! A41 A(18,17,21) 108.7122 -DE/DX = 0.0 ! ! A42 A(19,17,21) 104.1503 -DE/DX = 0.0 ! ! A43 A(2,19,17) 109.6738 -DE/DX = 0.0 ! ! A44 A(2,19,20) 109.8253 -DE/DX = 0.0 ! ! A45 A(2,19,22) 113.1517 -DE/DX = 0.0 ! ! A46 A(17,19,20) 111.2301 -DE/DX = 0.0 ! ! A47 A(17,19,22) 104.1467 -DE/DX = 0.0 ! ! A48 A(20,19,22) 108.7161 -DE/DX = 0.0 ! ! A49 A(17,21,22) 75.8503 -DE/DX = 0.0 ! ! A50 A(17,21,23) 133.2133 -DE/DX = 0.0 ! ! A51 A(17,21,25) 111.0508 -DE/DX = 0.0 ! ! A52 A(23,21,25) 115.7281 -DE/DX = 0.0 ! ! A53 A(19,22,21) 75.8527 -DE/DX = 0.0 ! ! A54 A(19,22,24) 133.2083 -DE/DX = 0.0 ! ! A55 A(19,22,25) 111.0543 -DE/DX = 0.0 ! ! A56 A(24,22,25) 115.7296 -DE/DX = 0.0 ! ! A57 L(22,21,23,17,-1) 209.0635 -DE/DX = 0.0 ! ! A58 L(21,22,24,19,-1) 209.061 -DE/DX = 0.0 ! ! A59 L(22,21,23,17,-2) 179.7011 -DE/DX = 0.0 ! ! A60 L(21,22,24,19,-2) 180.3051 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -59.1052 -DE/DX = 0.0 ! ! D2 D(4,1,2,16) 179.9258 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) 60.2447 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 61.9626 -DE/DX = 0.0 ! ! D5 D(5,1,2,16) -59.0064 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) -178.6875 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 179.322 -DE/DX = 0.0 ! ! D8 D(6,1,2,16) 58.3529 -DE/DX = 0.0 ! ! D9 D(6,1,2,19) -61.3282 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0631 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.4078 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -121.1033 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.269 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0757 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.5646 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 121.2429 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.4124 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0766 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -179.5158 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) -62.2153 -DE/DX = 0.0 ! ! D21 D(1,2,9,12) 59.0518 -DE/DX = 0.0 ! ! D22 D(16,2,9,10) -58.2833 -DE/DX = 0.0 ! ! D23 D(16,2,9,11) 59.0172 -DE/DX = 0.0 ! ! D24 D(16,2,9,12) -179.7157 -DE/DX = 0.0 ! ! D25 D(19,2,9,10) 62.3572 -DE/DX = 0.0 ! ! D26 D(19,2,9,11) 179.6576 -DE/DX = 0.0 ! ! D27 D(19,2,9,12) -59.0753 -DE/DX = 0.0 ! ! D28 D(1,2,19,17) -60.0213 -DE/DX = 0.0 ! ! D29 D(1,2,19,20) 62.5053 -DE/DX = 0.0 ! ! D30 D(1,2,19,22) -175.8177 -DE/DX = 0.0 ! ! D31 D(9,2,19,17) 58.7256 -DE/DX = 0.0 ! ! D32 D(9,2,19,20) -178.7478 -DE/DX = 0.0 ! ! D33 D(9,2,19,22) -57.0708 -DE/DX = 0.0 ! ! D34 D(16,2,19,17) 179.6888 -DE/DX = 0.0 ! ! D35 D(16,2,19,20) -57.7846 -DE/DX = 0.0 ! ! D36 D(16,2,19,22) 63.8924 -DE/DX = 0.0 ! ! D37 D(12,3,4,1) 59.0289 -DE/DX = 0.0 ! ! D38 D(12,3,4,7) -62.0479 -DE/DX = 0.0 ! ! D39 D(12,3,4,8) -179.4078 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -180.0031 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) 58.9201 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) -58.4398 -DE/DX = 0.0 ! ! D43 D(17,3,4,1) -60.3258 -DE/DX = 0.0 ! ! D44 D(17,3,4,7) 178.5975 -DE/DX = 0.0 ! ! D45 D(17,3,4,8) 61.2375 -DE/DX = 0.0 ! ! D46 D(4,3,12,9) -59.1233 -DE/DX = 0.0 ! ! D47 D(4,3,12,13) 179.4371 -DE/DX = 0.0 ! ! D48 D(4,3,12,14) 62.1356 -DE/DX = 0.0 ! ! D49 D(15,3,12,9) 179.6428 -DE/DX = 0.0 ! ! D50 D(15,3,12,13) 58.2033 -DE/DX = 0.0 ! ! D51 D(15,3,12,14) -59.0982 -DE/DX = 0.0 ! ! D52 D(17,3,12,9) 58.9964 -DE/DX = 0.0 ! ! D53 D(17,3,12,13) -62.4432 -DE/DX = 0.0 ! ! D54 D(17,3,12,14) -179.7447 -DE/DX = 0.0 ! ! D55 D(4,3,17,18) -62.5398 -DE/DX = 0.0 ! ! D56 D(4,3,17,19) 59.9816 -DE/DX = 0.0 ! ! D57 D(4,3,17,21) 175.7872 -DE/DX = 0.0 ! ! D58 D(12,3,17,18) 178.7132 -DE/DX = 0.0 ! ! D59 D(12,3,17,19) -58.7654 -DE/DX = 0.0 ! ! D60 D(12,3,17,21) 57.0403 -DE/DX = 0.0 ! ! D61 D(15,3,17,18) 57.7465 -DE/DX = 0.0 ! ! D62 D(15,3,17,19) -179.7321 -DE/DX = 0.0 ! ! D63 D(15,3,17,21) -63.9265 -DE/DX = 0.0 ! ! D64 D(2,9,12,3) 0.0604 -DE/DX = 0.0 ! ! D65 D(2,9,12,13) 120.9895 -DE/DX = 0.0 ! ! D66 D(2,9,12,14) -120.504 -DE/DX = 0.0 ! ! D67 D(10,9,12,3) -120.8597 -DE/DX = 0.0 ! ! D68 D(10,9,12,13) 0.0695 -DE/DX = 0.0 ! ! D69 D(10,9,12,14) 118.576 -DE/DX = 0.0 ! ! D70 D(11,9,12,3) 120.6359 -DE/DX = 0.0 ! ! D71 D(11,9,12,13) -118.435 -DE/DX = 0.0 ! ! D72 D(11,9,12,14) 0.0715 -DE/DX = 0.0 ! ! D73 D(3,17,19,2) 0.0397 -DE/DX = 0.0 ! ! D74 D(3,17,19,20) -121.6486 -DE/DX = 0.0 ! ! D75 D(3,17,19,22) 121.4201 -DE/DX = 0.0 ! ! D76 D(18,17,19,2) 121.7195 -DE/DX = 0.0 ! ! D77 D(18,17,19,20) 0.0313 -DE/DX = 0.0 ! ! D78 D(18,17,19,22) -116.9001 -DE/DX = 0.0 ! ! D79 D(21,17,19,2) -121.352 -DE/DX = 0.0 ! ! D80 D(21,17,19,20) 116.9597 -DE/DX = 0.0 ! ! D81 D(21,17,19,22) 0.0284 -DE/DX = 0.0 ! ! D82 D(3,17,21,22) -119.0626 -DE/DX = 0.0 ! ! D83 D(3,17,21,23) 61.2363 -DE/DX = 0.0 ! ! D84 D(3,17,21,25) -119.8554 -DE/DX = 0.0 ! ! D85 D(18,17,21,22) 118.6449 -DE/DX = 0.0 ! ! D86 D(18,17,21,23) -61.0562 -DE/DX = 0.0 ! ! D87 D(18,17,21,25) 117.8521 -DE/DX = 0.0 ! ! D88 D(19,17,21,22) -0.0188 -DE/DX = 0.0 ! ! D89 D(19,17,21,23) -179.7199 -DE/DX = 0.0 ! ! D90 D(19,17,21,25) -0.8116 -DE/DX = 0.0 ! ! D91 D(2,19,22,21) 119.0187 -DE/DX = 0.0 ! ! D92 D(2,19,22,24) -61.2864 -DE/DX = 0.0 ! ! D93 D(2,19,22,25) 119.7997 -DE/DX = 0.0 ! ! D94 D(17,19,22,21) -0.0188 -DE/DX = 0.0 ! ! D95 D(17,19,22,24) 179.6761 -DE/DX = 0.0 ! ! D96 D(17,19,22,25) 0.7622 -DE/DX = 0.0 ! ! D97 D(20,19,22,21) -118.6834 -DE/DX = 0.0 ! ! D98 D(20,19,22,24) 61.0115 -DE/DX = 0.0 ! ! D99 D(20,19,22,25) -117.9024 -DE/DX = 0.0 ! ! D100 D(17,21,22,19) 0.0192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782805 0.316874 -0.013259 2 6 0 0.743257 0.325462 0.055309 3 6 0 -0.153670 2.737701 -0.020620 4 6 0 -1.313612 1.744282 -0.057257 5 1 0 -1.103908 -0.244359 -0.927880 6 1 0 -1.196812 -0.224733 0.875267 7 1 0 -1.905907 1.908867 -0.993569 8 1 0 -1.997483 1.931701 0.809603 9 6 0 1.290925 1.051938 -1.170359 10 1 0 2.411523 1.055161 -1.132529 11 1 0 0.988307 0.494818 -2.093538 12 6 0 0.759764 2.478274 -1.215726 13 1 0 1.608985 3.210267 -1.202350 14 1 0 0.184810 2.649078 -2.161497 15 1 0 -0.538328 3.790713 -0.052830 16 1 0 1.139928 -0.723031 0.089295 17 6 0 0.615695 2.515648 1.280746 18 1 0 -0.050387 2.729463 2.157555 19 6 0 1.153705 1.067146 1.326591 20 1 0 0.769894 0.519613 2.227185 21 6 0 1.855168 3.373987 1.392558 22 6 0 2.650357 1.232966 1.461048 23 8 0 2.036729 4.580098 1.414896 24 8 0 3.574024 0.440786 1.547599 25 8 0 3.003373 2.584977 1.512357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527626 0.000000 3 C 2.501253 2.574711 0.000000 4 C 1.523544 2.501286 1.527642 0.000000 5 H 1.120099 2.168726 3.258643 2.180975 0.000000 6 H 1.119919 2.176904 3.266002 2.181803 1.805646 7 H 2.181011 3.259661 2.168855 1.120082 2.298674 8 H 2.181790 3.265060 2.176822 1.119933 2.924476 9 C 2.485872 1.526425 2.500110 2.915811 2.733936 10 H 3.464328 2.174059 3.263050 3.937986 3.753516 11 H 2.737894 2.169395 3.260617 3.317595 2.506492 12 C 2.914978 2.500080 1.526414 2.485897 3.311926 13 H 3.937807 3.263938 2.174111 3.464380 4.401086 14 H 3.315175 3.259645 2.169280 2.737107 3.399203 15 H 3.482656 3.696230 1.121532 2.188371 4.167421 16 H 2.188338 1.121534 3.696233 3.482667 2.509695 17 C 2.909443 2.512943 1.528000 2.471332 3.930992 18 H 3.327079 3.290673 2.180638 2.733443 4.412871 19 C 2.471473 1.527980 2.512958 2.908815 3.449565 20 H 2.733417 2.180699 3.290214 3.325581 3.748229 21 C 4.275648 3.509714 2.537196 3.846956 5.218524 22 C 3.847000 2.537064 3.510289 4.275482 4.688706 23 O 5.307022 4.650105 3.202028 4.629673 6.215109 24 O 4.629643 3.202104 4.650895 5.306944 5.336709 25 O 4.669790 3.512339 3.512871 4.669777 5.552446 6 7 8 9 10 6 H 0.000000 7 H 2.923631 0.000000 8 H 2.301216 1.805640 0.000000 9 C 3.464580 3.314411 3.938002 0.000000 10 H 4.323130 4.403218 4.896890 1.121241 0.000000 11 H 3.755836 3.403812 4.405428 1.119920 1.806396 12 C 3.937853 2.734846 3.464550 1.522702 2.181852 13 H 4.897777 3.753891 4.323112 2.181872 2.300744 14 H 4.403363 2.506605 3.755591 2.180986 2.925337 15 H 4.173580 2.509304 2.515721 3.477920 4.165407 16 H 2.515235 4.168524 4.172504 2.181752 2.504351 17 C 3.310481 3.449517 2.718763 2.933649 3.343938 18 H 3.418454 3.747788 2.498917 3.960835 4.437222 19 C 2.719848 3.931014 3.308281 2.500764 2.762159 20 H 2.499933 4.411711 3.414954 3.478240 3.777491 21 C 4.746889 4.688909 4.154871 3.504116 3.473119 22 C 4.155566 5.219342 4.745000 2.967344 2.610613 23 O 5.816647 5.336718 4.863667 4.437080 4.365206 24 O 4.863725 6.216305 5.814564 3.601853 2.985290 25 O 5.093320 5.553181 5.092072 3.532655 3.112241 11 12 13 14 15 11 H 0.000000 12 C 2.181028 0.000000 13 H 2.924572 1.121236 0.000000 14 H 2.300231 1.119924 1.806425 0.000000 15 H 4.166296 2.181712 2.503851 2.504543 0.000000 16 H 2.504177 3.477923 4.166436 4.165265 4.817740 17 C 3.950745 2.500904 2.763130 3.471671 2.176231 18 H 4.913686 3.478284 3.778048 4.326198 2.500027 19 C 3.471628 2.934254 3.346011 3.950699 3.490501 20 H 4.326311 3.961072 4.439077 4.912990 4.196428 21 C 4.603687 2.967382 2.611697 3.993357 2.826947 22 C 3.992788 3.505745 3.476760 4.605119 4.359083 23 O 5.486147 3.601177 2.984858 4.466433 3.067289 24 O 4.466177 4.439299 4.369625 5.488234 5.540290 25 O 4.629442 3.533780 3.115275 4.630940 4.055521 16 17 18 19 20 16 H 0.000000 17 C 3.490475 0.000000 18 H 4.196935 1.121684 0.000000 19 C 2.176195 1.545870 2.214415 0.000000 20 H 2.500332 2.214426 2.358208 1.121683 0.000000 21 C 4.358396 1.511801 2.152155 2.412036 3.165734 22 C 2.826486 2.411976 3.165223 1.511800 2.152204 23 O 5.539372 2.509838 2.886597 3.623308 4.330384 24 O 3.066911 3.623254 4.329716 2.509803 2.886381 25 O 4.054682 2.399887 3.124517 2.399915 3.124922 21 22 23 24 25 21 C 0.000000 22 C 2.284948 0.000000 23 O 1.219904 3.403228 0.000000 24 O 3.403259 1.219919 4.417554 0.000000 25 O 1.398307 1.398280 2.219101 2.219108 0.000000 Stoichiometry C10H12O3 Framework group C1[X(C10H12O3)] Deg. of freedom 69 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331415 0.762770 -0.638121 2 6 0 -1.052336 1.287506 0.011687 3 6 0 -1.053268 -1.287205 0.010116 4 6 0 -2.331565 -0.760773 -0.639895 5 1 0 -3.215175 1.149728 -0.069041 6 1 0 -2.409552 1.152847 -1.684999 7 1 0 -3.216118 -1.148942 -0.072908 8 1 0 -2.408382 -1.148367 -1.687807 9 6 0 -0.970192 0.760610 1.441934 10 1 0 -0.038012 1.148443 1.929588 11 1 0 -1.841743 1.149887 2.027667 12 6 0 -0.971636 -0.762091 1.441037 13 1 0 -0.040801 -1.152299 1.929353 14 1 0 -1.844678 -1.150340 2.025238 15 1 0 -1.047619 -2.408721 0.011805 16 1 0 -1.045901 2.409018 0.014677 17 6 0 0.134418 -0.772705 -0.801964 18 1 0 0.085308 -1.178551 -1.846499 19 6 0 0.134630 0.773165 -0.801508 20 1 0 0.085062 1.179657 -1.845769 21 6 0 1.471058 -1.142651 -0.200237 22 6 0 1.471690 1.142297 -0.200215 23 8 0 2.013048 -2.209087 0.038776 24 8 0 2.014353 2.208467 0.038529 25 8 0 2.213763 -0.000369 0.114157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659252 0.8639783 0.6523153 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.58988 -1.47921 -1.45230 -1.37225 -1.21942 Alpha occ. eigenvalues -- -1.21610 -1.18072 -0.97936 -0.89440 -0.88144 Alpha occ. eigenvalues -- -0.86175 -0.79409 -0.69672 -0.68829 -0.66768 Alpha occ. eigenvalues -- -0.64996 -0.63241 -0.60184 -0.59653 -0.56616 Alpha occ. eigenvalues -- -0.55833 -0.55254 -0.52154 -0.50588 -0.50415 Alpha occ. eigenvalues -- -0.50235 -0.50106 -0.49354 -0.46448 -0.45841 Alpha occ. eigenvalues -- -0.43567 -0.43076 -0.42247 -0.42184 -0.41622 Alpha virt. eigenvalues -- 0.01036 0.03639 0.05647 0.07853 0.09183 Alpha virt. eigenvalues -- 0.09251 0.09965 0.11524 0.11943 0.12452 Alpha virt. eigenvalues -- 0.12495 0.12606 0.12767 0.13350 0.13878 Alpha virt. eigenvalues -- 0.14135 0.14441 0.14754 0.15011 0.16004 Alpha virt. eigenvalues -- 0.16281 0.16644 0.16805 0.16938 0.17114 Alpha virt. eigenvalues -- 0.17206 0.18988 0.22153 0.22569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.088537 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.088526 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156004 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.906699 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.915129 7 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 0.906689 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915155 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.164438 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.905574 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164427 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.904950 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.905593 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.884863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.884857 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136475 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861360 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 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 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 4.136462 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861347 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.695211 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.695232 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.256261 0.000000 24 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.256280 25 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 C 0.000000 20 H 0.000000 21 C 0.000000 22 C 0.000000 23 O 0.000000 24 O 0.000000 25 O 6.248955 Mulliken atomic charges: 1 1 C -0.155995 2 C -0.088537 3 C -0.088526 4 C -0.156004 5 H 0.093301 6 H 0.084871 7 H 0.093311 8 H 0.084845 9 C -0.164438 10 H 0.095017 11 H 0.094426 12 C -0.164427 13 H 0.095050 14 H 0.094407 15 H 0.115137 16 H 0.115143 17 C -0.136475 18 H 0.138640 19 C -0.136462 20 H 0.138653 21 C 0.304789 22 C 0.304768 23 O -0.256261 24 O -0.256280 25 O -0.248955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022178 2 C 0.026607 3 C 0.026610 4 C 0.022153 9 C 0.025005 12 C 0.025030 17 C 0.002166 19 C 0.002191 21 C 0.304789 22 C 0.304768 23 O -0.256261 24 O -0.256280 25 O -0.248955 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2531 Y= 0.0009 Z= -1.6474 Tot= 5.5054 N-N= 4.964251314050D+02 E-N=-8.918267975325D+02 KE=-4.903171481867D+01 1|1|UNPC-CHWS-132|FOpt|RAM1|ZDO|C10H12O3|CK1510|15-Mar-2013|0||# opt a m1||Title Card Required||0,1|C,-0.7828051757,0.3168740136,-0.013258872 5|C,0.7432567853,0.3254618094,0.055309074|C,-0.1536698292,2.7377005489 ,-0.0206201255|C,-1.3136123969,1.7442819496,-0.0572566036|H,-1.1039076 364,-0.2443589039,-0.9278800482|H,-1.1968115787,-0.2247331098,0.875267 3028|H,-1.905907009,1.9088670848,-0.9935694877|H,-1.9974830761,1.93170 07263,0.8096025406|C,1.290925369,1.0519384175,-1.1703593037|H,2.411522 8775,1.0551607773,-1.1325294003|H,0.988306746,0.4948180483,-2.09353800 13|C,0.7597641552,2.4782736213,-1.2157256396|H,1.6089854179,3.21026690 67,-1.2023503336|H,0.1848104026,2.6490780803,-2.1614969808|H,-0.538327 6146,3.7907129362,-0.0528298407|H,1.1399280482,-0.7230305589,0.0892946 698|C,0.6156950649,2.5156480145,1.2807459313|H,-0.050386562,2.72946300 44,2.1575545563|C,1.1537053288,1.0671460789,1.3265911501|H,0.769893998 3,0.5196126789,2.2271848988|C,1.8551683688,3.3739870353,1.392558446|C, 2.6503568559,1.2329663298,1.461047676|O,2.0367291566,4.580097986,1.414 8955828|O,3.5740239709,0.440786304,1.5475992379|O,3.0033733226,2.58497 70705,1.512356621||Version=EM64W-G09RevC.01|State=1-A|HF=-0.2138728|RM SD=9.112e-009|RMSF=1.250e-005|Dipole=-1.9842648,-0.7507139,-0.4366195| PG=C01 [X(C10H12O3)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 15:51:42 2013.