Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Physical\mal_hexadine_TS\Endo Product\EN DO_mal_anhyd_diene_endo_TS_freeze_opt_part_1_321G.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; --------------------------------------------------- ENDO_mal_anhyd_diene_endo_TS_freeze_opt_part_1_321G --------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.43252 1.242 -0.02273 H -1.40417 2.32497 -0.19122 H -0.76614 0.79923 -0.783 C -2.86571 0.71643 -0.22541 H -3.13165 0.7562 -1.28829 H -3.57918 1.38169 0.29084 C -0.8923 0.89538 1.34639 H -0.12178 1.52962 1.77935 C -1.29965 -0.2192 1.97597 H -0.8768 -0.50006 2.93799 C -2.30537 -1.09815 1.36861 H -2.4598 -2.08568 1.7977 C -3.03639 -0.68325 0.32073 H -3.80622 -1.32075 -0.10865 C 0.17853 -0.80468 0.78371 C -0.33297 -0.24687 -0.50106 C -1.27454 -1.07173 -0.96685 C -1.4179 -2.20252 -0.0055 O -0.51419 -1.98794 1.03353 H 0.04705 0.67632 -0.91885 H -1.87068 -1.00369 -1.86754 O 1.02053 -0.37996 1.52239 O -2.14543 -3.15344 -0.04379 The following ModRedundant input section has been read: B 7 16 F B 13 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0964 estimate D2E/DX2 ! ! R2 R(1,3) 1.1037 estimate D2E/DX2 ! ! R3 R(1,4) 1.5399 estimate D2E/DX2 ! ! R4 R(1,7) 1.5121 estimate D2E/DX2 ! ! R5 R(3,16) 1.1668 estimate D2E/DX2 ! ! R6 R(3,20) 0.8336 estimate D2E/DX2 ! ! R7 R(4,5) 1.0964 estimate D2E/DX2 ! ! R8 R(4,6) 1.1037 estimate D2E/DX2 ! ! R9 R(4,13) 1.5121 estimate D2E/DX2 ! ! R10 R(7,8) 1.0879 estimate D2E/DX2 ! ! R11 R(7,9) 1.3433 estimate D2E/DX2 ! ! R12 R(7,16) 2.2429 Frozen ! ! R13 R(9,10) 1.0877 estimate D2E/DX2 ! ! R14 R(9,11) 1.4673 estimate D2E/DX2 ! ! R15 R(11,12) 1.0877 estimate D2E/DX2 ! ! R16 R(11,13) 1.3433 estimate D2E/DX2 ! ! R17 R(13,14) 1.0879 estimate D2E/DX2 ! ! R18 R(13,17) 2.2165 Frozen ! ! R19 R(15,16) 1.4911 estimate D2E/DX2 ! ! R20 R(15,19) 1.3937 estimate D2E/DX2 ! ! R21 R(15,22) 1.1979 estimate D2E/DX2 ! ! R22 R(16,17) 1.3356 estimate D2E/DX2 ! ! R23 R(16,20) 1.0822 estimate D2E/DX2 ! ! R24 R(17,18) 1.4911 estimate D2E/DX2 ! ! R25 R(17,21) 1.0822 estimate D2E/DX2 ! ! R26 R(18,19) 1.3937 estimate D2E/DX2 ! ! R27 R(18,23) 1.1979 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9499 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9361 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.8759 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.5328 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.4232 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.9277 estimate D2E/DX2 ! ! A7 A(1,3,16) 114.6685 estimate D2E/DX2 ! ! A8 A(1,3,20) 139.5024 estimate D2E/DX2 ! ! A9 A(1,4,5) 109.9361 estimate D2E/DX2 ! ! A10 A(1,4,6) 109.5328 estimate D2E/DX2 ! ! A11 A(1,4,13) 111.9277 estimate D2E/DX2 ! ! A12 A(5,4,6) 105.9499 estimate D2E/DX2 ! ! A13 A(5,4,13) 110.8759 estimate D2E/DX2 ! ! A14 A(6,4,13) 108.4232 estimate D2E/DX2 ! ! A15 A(1,7,8) 118.6697 estimate D2E/DX2 ! ! A16 A(1,7,9) 120.4114 estimate D2E/DX2 ! ! A17 A(1,7,16) 57.3192 estimate D2E/DX2 ! ! A18 A(8,7,9) 120.7964 estimate D2E/DX2 ! ! A19 A(8,7,16) 116.6224 estimate D2E/DX2 ! ! A20 A(9,7,16) 92.2416 estimate D2E/DX2 ! ! A21 A(7,9,10) 120.7205 estimate D2E/DX2 ! ! A22 A(7,9,11) 120.7218 estimate D2E/DX2 ! ! A23 A(10,9,11) 118.5469 estimate D2E/DX2 ! ! A24 A(9,11,12) 118.5469 estimate D2E/DX2 ! ! A25 A(9,11,13) 120.7218 estimate D2E/DX2 ! ! A26 A(12,11,13) 120.7205 estimate D2E/DX2 ! ! A27 A(4,13,11) 120.4114 estimate D2E/DX2 ! ! A28 A(4,13,14) 118.6697 estimate D2E/DX2 ! ! A29 A(4,13,17) 82.1088 estimate D2E/DX2 ! ! A30 A(11,13,14) 120.7964 estimate D2E/DX2 ! ! A31 A(11,13,17) 88.0774 estimate D2E/DX2 ! ! A32 A(14,13,17) 103.3265 estimate D2E/DX2 ! ! A33 A(16,15,19) 107.5506 estimate D2E/DX2 ! ! A34 A(16,15,22) 129.7761 estimate D2E/DX2 ! ! A35 A(19,15,22) 122.6733 estimate D2E/DX2 ! ! A36 A(3,16,7) 69.5048 estimate D2E/DX2 ! ! A37 A(3,16,15) 132.1392 estimate D2E/DX2 ! ! A38 A(3,16,17) 101.9884 estimate D2E/DX2 ! ! A39 A(7,16,15) 64.3009 estimate D2E/DX2 ! ! A40 A(7,16,17) 115.2123 estimate D2E/DX2 ! ! A41 A(7,16,20) 88.3452 estimate D2E/DX2 ! ! A42 A(15,16,17) 108.1363 estimate D2E/DX2 ! ! A43 A(15,16,20) 122.0919 estimate D2E/DX2 ! ! A44 A(17,16,20) 129.7719 estimate D2E/DX2 ! ! A45 A(13,17,16) 104.4492 estimate D2E/DX2 ! ! A46 A(13,17,18) 71.4565 estimate D2E/DX2 ! ! A47 A(13,17,21) 91.982 estimate D2E/DX2 ! ! A48 A(16,17,18) 108.1361 estimate D2E/DX2 ! ! A49 A(16,17,21) 129.7717 estimate D2E/DX2 ! ! A50 A(18,17,21) 122.0922 estimate D2E/DX2 ! ! A51 A(17,18,19) 107.5514 estimate D2E/DX2 ! ! A52 A(17,18,23) 129.7741 estimate D2E/DX2 ! ! A53 A(19,18,23) 122.6746 estimate D2E/DX2 ! ! A54 A(15,19,18) 108.6256 estimate D2E/DX2 ! ! D1 D(2,1,3,16) 156.0358 estimate D2E/DX2 ! ! D2 D(2,1,3,20) 79.5193 estimate D2E/DX2 ! ! D3 D(4,1,3,16) -85.4309 estimate D2E/DX2 ! ! D4 D(4,1,3,20) -161.9475 estimate D2E/DX2 ! ! D5 D(7,1,3,16) 36.9685 estimate D2E/DX2 ! ! D6 D(7,1,3,20) -39.548 estimate D2E/DX2 ! ! D7 D(2,1,4,5) 70.5129 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -45.517 estimate D2E/DX2 ! ! D9 D(2,1,4,13) -165.8016 estimate D2E/DX2 ! ! D10 D(3,1,4,5) -45.517 estimate D2E/DX2 ! ! D11 D(3,1,4,6) -161.5468 estimate D2E/DX2 ! ! D12 D(3,1,4,13) 78.1686 estimate D2E/DX2 ! ! D13 D(7,1,4,5) -165.8016 estimate D2E/DX2 ! ! D14 D(7,1,4,6) 78.1686 estimate D2E/DX2 ! ! D15 D(7,1,4,13) -42.1161 estimate D2E/DX2 ! ! D16 D(2,1,7,8) -30.8227 estimate D2E/DX2 ! ! D17 D(2,1,7,9) 153.1683 estimate D2E/DX2 ! ! D18 D(2,1,7,16) -135.6558 estimate D2E/DX2 ! ! D19 D(3,1,7,8) 85.0919 estimate D2E/DX2 ! ! D20 D(3,1,7,9) -90.917 estimate D2E/DX2 ! ! D21 D(3,1,7,16) -19.7411 estimate D2E/DX2 ! ! D22 D(4,1,7,8) -153.9784 estimate D2E/DX2 ! ! D23 D(4,1,7,9) 30.0126 estimate D2E/DX2 ! ! D24 D(4,1,7,16) 101.1886 estimate D2E/DX2 ! ! D25 D(1,3,16,7) -24.2455 estimate D2E/DX2 ! ! D26 D(1,3,16,15) -39.9785 estimate D2E/DX2 ! ! D27 D(1,3,16,17) 88.4309 estimate D2E/DX2 ! ! D28 D(1,4,13,11) 30.0126 estimate D2E/DX2 ! ! D29 D(1,4,13,14) -153.9784 estimate D2E/DX2 ! ! D30 D(1,4,13,17) -53.0589 estimate D2E/DX2 ! ! D31 D(5,4,13,11) 153.1683 estimate D2E/DX2 ! ! D32 D(5,4,13,14) -30.8227 estimate D2E/DX2 ! ! D33 D(5,4,13,17) 70.0968 estimate D2E/DX2 ! ! D34 D(6,4,13,11) -90.917 estimate D2E/DX2 ! ! D35 D(6,4,13,14) 85.0919 estimate D2E/DX2 ! ! D36 D(6,4,13,17) -173.9885 estimate D2E/DX2 ! ! D37 D(1,7,9,10) 176.8486 estimate D2E/DX2 ! ! D38 D(1,7,9,11) -1.9351 estimate D2E/DX2 ! ! D39 D(8,7,9,10) 0.9252 estimate D2E/DX2 ! ! D40 D(8,7,9,11) -177.8584 estimate D2E/DX2 ! ! D41 D(16,7,9,10) 123.9771 estimate D2E/DX2 ! ! D42 D(16,7,9,11) -54.8065 estimate D2E/DX2 ! ! D43 D(1,7,16,3) 18.8811 estimate D2E/DX2 ! ! D44 D(1,7,16,15) -174.0123 estimate D2E/DX2 ! ! D45 D(1,7,16,17) -75.0817 estimate D2E/DX2 ! ! D46 D(1,7,16,20) 58.8489 estimate D2E/DX2 ! ! D47 D(8,7,16,3) -89.542 estimate D2E/DX2 ! ! D48 D(8,7,16,15) 77.5646 estimate D2E/DX2 ! ! D49 D(8,7,16,17) 176.4952 estimate D2E/DX2 ! ! D50 D(8,7,16,20) -49.5742 estimate D2E/DX2 ! ! D51 D(9,7,16,3) 144.1044 estimate D2E/DX2 ! ! D52 D(9,7,16,15) -48.789 estimate D2E/DX2 ! ! D53 D(9,7,16,17) 50.1416 estimate D2E/DX2 ! ! D54 D(9,7,16,20) -175.9278 estimate D2E/DX2 ! ! D55 D(7,9,11,12) 167.4337 estimate D2E/DX2 ! ! D56 D(7,9,11,13) -13.7567 estimate D2E/DX2 ! ! D57 D(10,9,11,12) -11.3759 estimate D2E/DX2 ! ! D58 D(10,9,11,13) 167.4337 estimate D2E/DX2 ! ! D59 D(9,11,13,4) -1.9351 estimate D2E/DX2 ! ! D60 D(9,11,13,14) -177.8584 estimate D2E/DX2 ! ! D61 D(9,11,13,17) 77.754 estimate D2E/DX2 ! ! D62 D(12,11,13,4) 176.8486 estimate D2E/DX2 ! ! D63 D(12,11,13,14) 0.9252 estimate D2E/DX2 ! ! D64 D(12,11,13,17) -103.4624 estimate D2E/DX2 ! ! D65 D(4,13,17,16) 59.2095 estimate D2E/DX2 ! ! D66 D(4,13,17,18) 163.8416 estimate D2E/DX2 ! ! D67 D(4,13,17,21) -72.8528 estimate D2E/DX2 ! ! D68 D(11,13,17,16) -61.8538 estimate D2E/DX2 ! ! D69 D(11,13,17,18) 42.7783 estimate D2E/DX2 ! ! D70 D(11,13,17,21) 166.0838 estimate D2E/DX2 ! ! D71 D(14,13,17,16) 176.9144 estimate D2E/DX2 ! ! D72 D(14,13,17,18) -78.4536 estimate D2E/DX2 ! ! D73 D(14,13,17,21) 44.852 estimate D2E/DX2 ! ! D74 D(19,15,16,3) 126.2093 estimate D2E/DX2 ! ! D75 D(19,15,16,7) 109.8372 estimate D2E/DX2 ! ! D76 D(19,15,16,17) -0.0283 estimate D2E/DX2 ! ! D77 D(19,15,16,20) 179.9836 estimate D2E/DX2 ! ! D78 D(22,15,16,3) -53.7251 estimate D2E/DX2 ! ! D79 D(22,15,16,7) -70.0972 estimate D2E/DX2 ! ! D80 D(22,15,16,17) -179.9627 estimate D2E/DX2 ! ! D81 D(22,15,16,20) 0.0492 estimate D2E/DX2 ! ! D82 D(16,15,19,18) 0.0185 estimate D2E/DX2 ! ! D83 D(22,15,19,18) 179.9586 estimate D2E/DX2 ! ! D84 D(3,16,17,13) -67.422 estimate D2E/DX2 ! ! D85 D(3,16,17,18) -142.2818 estimate D2E/DX2 ! ! D86 D(3,16,17,21) 37.7037 estimate D2E/DX2 ! ! D87 D(7,16,17,13) 5.3817 estimate D2E/DX2 ! ! D88 D(7,16,17,18) -69.4781 estimate D2E/DX2 ! ! D89 D(7,16,17,21) 110.5073 estimate D2E/DX2 ! ! D90 D(15,16,17,13) 74.8856 estimate D2E/DX2 ! ! D91 D(15,16,17,18) 0.0258 estimate D2E/DX2 ! ! D92 D(15,16,17,21) -179.9888 estimate D2E/DX2 ! ! D93 D(20,16,17,13) -105.1276 estimate D2E/DX2 ! ! D94 D(20,16,17,18) -179.9874 estimate D2E/DX2 ! ! D95 D(20,16,17,21) -0.002 estimate D2E/DX2 ! ! D96 D(13,17,18,19) -99.6325 estimate D2E/DX2 ! ! D97 D(13,17,18,23) 80.394 estimate D2E/DX2 ! ! D98 D(16,17,18,19) -0.0149 estimate D2E/DX2 ! ! D99 D(16,17,18,23) -179.9884 estimate D2E/DX2 ! ! D100 D(21,17,18,19) 179.9983 estimate D2E/DX2 ! ! D101 D(21,17,18,23) 0.0248 estimate D2E/DX2 ! ! D102 D(17,18,19,15) -0.0034 estimate D2E/DX2 ! ! D103 D(23,18,19,15) 179.9724 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432523 1.242003 -0.022732 2 1 0 -1.404173 2.324972 -0.191225 3 1 0 -0.766141 0.799231 -0.783003 4 6 0 -2.865712 0.716425 -0.225410 5 1 0 -3.131655 0.756196 -1.288288 6 1 0 -3.579177 1.381687 0.290844 7 6 0 -0.892298 0.895375 1.346387 8 1 0 -0.121776 1.529620 1.779347 9 6 0 -1.299653 -0.219198 1.975969 10 1 0 -0.876801 -0.500058 2.937994 11 6 0 -2.305367 -1.098149 1.368610 12 1 0 -2.459804 -2.085678 1.797696 13 6 0 -3.036388 -0.683246 0.320732 14 1 0 -3.806220 -1.320750 -0.108654 15 6 0 0.178527 -0.804677 0.783710 16 6 0 -0.332974 -0.246868 -0.501059 17 6 0 -1.274544 -1.071735 -0.966855 18 6 0 -1.417898 -2.202522 -0.005500 19 8 0 -0.514195 -1.987941 1.033527 20 1 0 0.047052 0.676318 -0.918852 21 1 0 -1.870685 -1.003693 -1.867537 22 8 0 1.020527 -0.379956 1.522393 23 8 0 -2.145434 -3.153437 -0.043789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096365 0.000000 3 H 1.103686 1.756466 0.000000 4 C 1.539916 2.173635 2.173928 0.000000 5 H 2.173635 2.578526 2.419260 1.096365 0.000000 6 H 2.173928 2.419260 3.066850 1.103686 1.756466 7 C 1.512111 2.161021 2.135289 2.529216 3.460578 8 H 2.246836 2.481991 2.741225 3.494213 4.366685 9 C 2.479429 3.343719 2.988939 2.859021 3.868203 10 H 3.479871 4.248639 3.942869 3.929723 4.952171 11 C 2.859021 3.868203 3.255566 2.479429 3.343719 12 H 3.929723 4.952171 4.225068 3.479871 4.248639 13 C 2.529216 3.460578 2.927454 1.512111 2.161021 14 H 3.494213 4.366685 3.767114 2.246836 2.481991 15 C 2.726670 3.640074 2.433004 3.549573 4.205568 16 C 1.911685 2.803182 1.166812 2.723725 3.075464 17 C 2.503939 3.486549 1.947508 2.505808 2.625550 18 C 3.444599 4.531323 3.168567 3.265697 3.651920 19 O 3.520164 4.570920 3.336404 3.798441 4.446596 20 H 1.819938 2.313775 0.833574 2.994439 3.201100 21 H 2.939122 3.756017 2.376292 2.577879 2.241157 22 O 3.321990 4.016503 3.146032 4.399968 5.141146 23 O 4.452930 5.530296 4.251173 3.940510 4.219792 6 7 8 9 10 6 H 0.000000 7 C 2.927454 0.000000 8 H 3.767114 1.087853 0.000000 9 C 3.255566 1.343349 2.117645 0.000000 10 H 4.225068 2.116764 2.456037 1.087740 0.000000 11 C 2.988939 2.443645 3.441213 1.467277 2.204876 12 H 3.942869 3.398151 4.305472 2.204876 2.514034 13 C 2.135289 2.853267 3.939454 2.443645 3.398151 14 H 2.741225 3.939454 5.026359 3.441213 4.305472 15 C 4.375322 2.086492 2.555468 1.987280 2.418150 16 C 3.717140 2.242904 2.898408 2.659116 3.490979 17 C 3.593385 3.060510 3.954434 3.063928 3.966467 18 C 4.195891 3.420646 4.335262 2.806025 3.443157 19 O 4.615202 2.924783 3.617109 2.152578 2.443824 20 H 3.887215 2.462046 2.834944 3.315954 4.136741 21 H 3.642470 3.859145 4.772433 3.964094 4.933009 22 O 5.077142 2.305720 2.239947 2.369558 2.370275 23 O 4.768118 4.460473 5.417568 3.661219 4.188183 11 12 13 14 15 11 C 0.000000 12 H 1.087740 0.000000 13 C 1.343349 2.116764 0.000000 14 H 2.117645 2.456037 1.087853 0.000000 15 C 2.568651 3.103211 3.250350 4.115926 0.000000 16 C 2.847925 3.631652 2.859058 3.656588 1.491112 17 C 2.552977 3.174218 2.216506 2.684753 2.290679 18 C 1.973682 2.085842 2.243688 2.547988 2.263934 19 O 2.027883 2.092582 2.927758 3.547837 1.393696 20 H 3.730294 4.614388 3.590624 4.415020 2.260387 21 H 3.266576 3.866740 2.500014 2.634481 3.356782 22 O 3.406027 3.885612 4.241996 5.181012 1.197916 23 O 2.498932 2.151744 2.651136 2.474097 3.406204 16 17 18 19 20 16 C 0.000000 17 C 1.335636 0.000000 18 C 2.290681 1.491118 0.000000 19 O 2.327903 2.327895 1.393665 0.000000 20 H 1.082240 2.191941 3.356785 3.350382 0.000000 21 H 2.191940 1.082239 2.260395 3.350371 2.720322 22 O 2.438039 3.455757 3.406188 2.275956 2.832498 23 O 3.455756 2.438029 1.197921 2.275946 4.498861 21 22 23 21 H 0.000000 22 O 4.498863 0.000000 23 O 2.832480 4.490928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338725 1.411392 -0.376088 2 1 0 2.194191 2.078369 -0.535260 3 1 0 1.122467 0.955923 -1.357874 4 6 0 0.118788 2.225152 0.093901 5 1 0 -0.261977 2.838362 -0.731330 6 1 0 0.429116 2.934312 0.880611 7 6 0 1.689656 0.307530 0.595928 8 1 0 2.717047 -0.048168 0.632962 9 6 0 0.733110 -0.274590 1.338049 10 1 0 0.971498 -1.103167 2.001229 11 6 0 -0.660614 0.175984 1.251921 12 1 0 -1.435283 -0.441698 1.700847 13 6 0 -0.970488 1.337826 0.653017 14 1 0 -1.999257 1.689807 0.618841 15 6 0 0.705933 -1.240740 -0.398354 16 6 0 0.564234 -0.067453 -1.307603 17 6 0 -0.715479 0.314829 -1.296687 18 6 0 -1.463089 -0.592376 -0.379360 19 8 0 -0.552384 -1.513293 0.135256 20 1 0 1.405426 0.345013 -1.849369 21 1 0 -1.200990 1.123634 -1.827116 22 8 0 1.678449 -1.883425 -0.122358 23 8 0 -2.624428 -0.597994 -0.085633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3593186 1.2058405 0.8982533 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 896.1118759739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.122184585 A.U. after 17 cycles Convg = 0.6106D-08 -V/T = 1.9977 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.53710 -20.44231 -20.41712 -11.37048 -11.36224 Alpha occ. eigenvalues -- -11.26825 -11.21755 -11.21585 -11.21397 -11.20516 Alpha occ. eigenvalues -- -11.20212 -11.19015 -11.18317 -1.53591 -1.43056 Alpha occ. eigenvalues -- -1.38584 -1.27195 -1.15588 -1.09836 -1.06167 Alpha occ. eigenvalues -- -0.98440 -0.93774 -0.88043 -0.83750 -0.83402 Alpha occ. eigenvalues -- -0.75930 -0.74086 -0.72256 -0.69319 -0.66778 Alpha occ. eigenvalues -- -0.64667 -0.63675 -0.61841 -0.61708 -0.60694 Alpha occ. eigenvalues -- -0.59584 -0.57974 -0.57448 -0.52115 -0.50175 Alpha occ. eigenvalues -- -0.49611 -0.46343 -0.45215 -0.42138 -0.39116 Alpha occ. eigenvalues -- -0.36094 -0.26853 Alpha virt. eigenvalues -- 0.07665 0.10988 0.16140 0.20290 0.21340 Alpha virt. eigenvalues -- 0.25857 0.27208 0.29064 0.29719 0.29879 Alpha virt. eigenvalues -- 0.32655 0.33890 0.35543 0.36058 0.37103 Alpha virt. eigenvalues -- 0.38353 0.42215 0.43108 0.43636 0.45295 Alpha virt. eigenvalues -- 0.51631 0.52438 0.58209 0.60308 0.63963 Alpha virt. eigenvalues -- 0.67445 0.70065 0.71198 0.82572 0.86744 Alpha virt. eigenvalues -- 0.87405 0.92549 0.93967 0.96498 0.97613 Alpha virt. eigenvalues -- 0.99335 1.00416 1.02523 1.04252 1.05726 Alpha virt. eigenvalues -- 1.08233 1.10472 1.11019 1.13547 1.15049 Alpha virt. eigenvalues -- 1.17412 1.19835 1.21442 1.22234 1.24119 Alpha virt. eigenvalues -- 1.26229 1.27338 1.28878 1.29384 1.31060 Alpha virt. eigenvalues -- 1.32481 1.34855 1.36168 1.39087 1.40523 Alpha virt. eigenvalues -- 1.41265 1.44384 1.46110 1.54271 1.59592 Alpha virt. eigenvalues -- 1.63977 1.71940 1.77278 1.80235 1.88626 Alpha virt. eigenvalues -- 1.90603 1.93853 1.94905 1.97100 2.00088 Alpha virt. eigenvalues -- 2.04517 2.07503 2.09835 2.16385 2.32629 Alpha virt. eigenvalues -- 2.35246 2.49121 2.50504 2.55076 2.97934 Alpha virt. eigenvalues -- 3.00102 3.35597 3.71815 3.83914 4.10062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.421630 0.382013 0.615507 0.203287 -0.050172 -0.036445 2 H 0.382013 0.448760 -0.051661 -0.022212 -0.000646 -0.002726 3 H 0.615507 -0.051661 0.935718 -0.065838 -0.003820 0.003166 4 C 0.203287 -0.022212 -0.065838 5.445895 0.395895 0.389133 5 H -0.050172 -0.000646 -0.003820 0.395895 0.507364 -0.023358 6 H -0.036445 -0.002726 0.003166 0.389133 -0.023358 0.455582 7 C 0.197074 -0.029311 -0.120689 -0.092189 0.004403 0.001515 8 H -0.026599 -0.002235 0.001762 0.001208 -0.000007 0.000026 9 C -0.121596 0.002957 -0.006303 0.021493 -0.000657 0.000209 10 H 0.001730 -0.000025 -0.000004 0.000112 -0.000001 -0.000002 11 C 0.024114 -0.000771 0.009886 -0.122474 0.003828 0.001159 12 H -0.000082 0.000001 -0.000025 0.001488 0.000000 -0.000075 13 C -0.065158 0.002505 0.008187 0.262881 -0.052693 -0.045649 14 H 0.002058 -0.000014 -0.000077 -0.022948 -0.001993 -0.000210 15 C -0.003059 0.000854 -0.007723 0.002922 -0.000046 -0.000045 16 C -0.603449 0.012174 -0.315029 0.003916 0.002709 0.000666 17 C -0.162735 0.003958 -0.108483 -0.042117 0.001529 0.000969 18 C 0.002693 -0.000021 0.000733 0.004465 0.000235 -0.000081 19 O 0.000640 -0.000005 -0.000459 0.000414 0.000010 -0.000006 20 H -0.234806 0.012405 -0.200369 0.013223 0.000213 -0.000277 21 H 0.001365 -0.000065 0.004732 -0.003762 0.000766 0.000089 22 O 0.004237 -0.000081 0.002014 -0.000057 0.000000 0.000001 23 O 0.000000 0.000000 -0.000049 0.000530 0.000012 -0.000005 7 8 9 10 11 12 1 C 0.197074 -0.026599 -0.121596 0.001730 0.024114 -0.000082 2 H -0.029311 -0.002235 0.002957 -0.000025 -0.000771 0.000001 3 H -0.120689 0.001762 -0.006303 -0.000004 0.009886 -0.000025 4 C -0.092189 0.001208 0.021493 0.000112 -0.122474 0.001488 5 H 0.004403 -0.000007 -0.000657 -0.000001 0.003828 0.000000 6 H 0.001515 0.000026 0.000209 -0.000002 0.001159 -0.000075 7 C 5.691560 0.394153 0.453412 -0.031988 -0.113214 0.001716 8 H 0.394153 0.360257 -0.034797 -0.001198 0.002848 -0.000012 9 C 0.453412 -0.034797 5.789810 0.396720 0.211850 -0.020453 10 H -0.031988 -0.001198 0.396720 0.348986 -0.023469 -0.000932 11 C -0.113214 0.002848 0.211850 -0.023469 6.079383 0.369908 12 H 0.001716 -0.000012 -0.020453 -0.000932 0.369908 0.344334 13 C 0.011594 -0.000277 -0.116688 0.001256 0.443521 -0.032915 14 H -0.000294 0.000000 0.002780 -0.000015 -0.041783 -0.000927 15 C -0.048561 -0.004474 -0.116761 -0.008133 -0.007025 0.001027 16 C -0.055157 0.001670 -0.070961 0.002086 -0.031491 -0.000504 17 C 0.008379 0.000123 0.012166 -0.000401 -0.105544 0.007692 18 C 0.003699 -0.000044 0.012441 0.000760 -0.195090 -0.007757 19 O -0.013051 0.000161 -0.078090 -0.000975 -0.085728 -0.008253 20 H 0.024210 -0.000138 0.004468 -0.000009 -0.001811 0.000006 21 H 0.000109 0.000001 -0.000232 0.000000 0.001904 0.000007 22 O -0.072141 0.006243 -0.087532 0.003218 0.003011 -0.000027 23 O -0.000036 0.000000 0.002175 -0.000002 -0.064045 0.010274 13 14 15 16 17 18 1 C -0.065158 0.002058 -0.003059 -0.603449 -0.162735 0.002693 2 H 0.002505 -0.000014 0.000854 0.012174 0.003958 -0.000021 3 H 0.008187 -0.000077 -0.007723 -0.315029 -0.108483 0.000733 4 C 0.262881 -0.022948 0.002922 0.003916 -0.042117 0.004465 5 H -0.052693 -0.001993 -0.000046 0.002709 0.001529 0.000235 6 H -0.045649 -0.000210 -0.000045 0.000666 0.000969 -0.000081 7 C 0.011594 -0.000294 -0.048561 -0.055157 0.008379 0.003699 8 H -0.000277 0.000000 -0.004474 0.001670 0.000123 -0.000044 9 C -0.116688 0.002780 -0.116761 -0.070961 0.012166 0.012441 10 H 0.001256 -0.000015 -0.008133 0.002086 -0.000401 0.000760 11 C 0.443521 -0.041783 -0.007025 -0.031491 -0.105544 -0.195090 12 H -0.032915 -0.000927 0.001027 -0.000504 0.007692 -0.007757 13 C 5.620930 0.393790 0.004146 -0.024935 -0.105019 -0.057497 14 H 0.393790 0.377076 -0.000044 0.000637 -0.005829 0.001736 15 C 0.004146 -0.000044 4.731469 0.019106 -0.041049 -0.109023 16 C -0.024935 0.000637 0.019106 7.143162 0.113400 -0.066935 17 C -0.105019 -0.005829 -0.041049 0.113400 6.284161 0.164994 18 C -0.057497 0.001736 -0.109023 -0.066935 0.164994 4.675591 19 O -0.015488 0.000276 0.171888 -0.101993 -0.099711 0.156024 20 H -0.000453 0.000004 -0.015315 0.535798 0.001192 0.001751 21 H -0.003356 -0.000325 0.002663 -0.038970 0.399542 -0.020913 22 O 0.000021 0.000000 0.564205 -0.089256 0.004253 -0.001156 23 O -0.019617 0.007184 -0.001677 0.005189 -0.081843 0.582943 19 20 21 22 23 1 C 0.000640 -0.234806 0.001365 0.004237 0.000000 2 H -0.000005 0.012405 -0.000065 -0.000081 0.000000 3 H -0.000459 -0.200369 0.004732 0.002014 -0.000049 4 C 0.000414 0.013223 -0.003762 -0.000057 0.000530 5 H 0.000010 0.000213 0.000766 0.000000 0.000012 6 H -0.000006 -0.000277 0.000089 0.000001 -0.000005 7 C -0.013051 0.024210 0.000109 -0.072141 -0.000036 8 H 0.000161 -0.000138 0.000001 0.006243 0.000000 9 C -0.078090 0.004468 -0.000232 -0.087532 0.002175 10 H -0.000975 -0.000009 0.000000 0.003218 -0.000002 11 C -0.085728 -0.001811 0.001904 0.003011 -0.064045 12 H -0.008253 0.000006 0.000007 -0.000027 0.010274 13 C -0.015488 -0.000453 -0.003356 0.000021 -0.019617 14 H 0.000276 0.000004 -0.000325 0.000000 0.007184 15 C 0.171888 -0.015315 0.002663 0.564205 -0.001677 16 C -0.101993 0.535798 -0.038970 -0.089256 0.005189 17 C -0.099711 0.001192 0.399542 0.004253 -0.081843 18 C 0.156024 0.001751 -0.020913 -0.001156 0.582943 19 O 8.809219 0.001047 0.000886 -0.041007 -0.041043 20 H 0.001047 0.527526 -0.000828 -0.002182 0.000006 21 H 0.000886 -0.000828 0.364545 -0.000001 -0.002064 22 O -0.041007 -0.002182 -0.000001 8.361362 -0.000002 23 O -0.041043 0.000006 -0.002064 -0.000002 8.230729 Mulliken atomic charges: 1 1 C -0.552246 2 H 0.244147 3 H 0.298824 4 C -0.375266 5 H 0.216431 6 H 0.256364 7 C -0.215192 8 H 0.301327 9 C -0.256410 10 H 0.312285 11 C -0.358966 12 H 0.335508 13 C -0.209086 14 H 0.288918 15 C 0.864654 16 C -0.441829 17 C -0.249628 18 C 0.850452 19 O -0.654754 20 H 0.334340 21 H 0.293909 22 O -0.655123 23 O -0.628658 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009276 4 C 0.097529 7 C 0.086135 9 C 0.055875 11 C -0.023457 13 C 0.079832 15 C 0.864654 16 C -0.107490 17 C 0.044281 18 C 0.850452 19 O -0.654754 22 O -0.655123 23 O -0.628658 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1512.8446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3027 Y= 5.5787 Z= -1.7323 Tot= 6.2790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1115 YY= -81.9172 ZZ= -73.9108 XY= 1.5481 XZ= -1.4519 YZ= -4.4510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4650 YY= -1.2707 ZZ= 6.7357 XY= 1.5481 XZ= -1.4519 YZ= -4.4510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.9126 YYY= 11.9066 ZZZ= -2.4275 XYY= -15.6856 XXY= 19.9885 XXZ= -0.9673 XZZ= 0.8245 YZZ= -6.6758 YYZ= -2.2208 XYZ= -3.0707 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.3157 YYYY= -752.8746 ZZZZ= -408.9532 XXXY= -9.9720 XXXZ= -7.3445 YYYX= 16.3664 YYYZ= -4.1239 ZZZX= -8.1607 ZZZY= -32.1463 XXYY= -278.0301 XXZZ= -188.8488 YYZZ= -177.6342 XXYZ= -11.8882 YYXZ= 5.4408 ZZXY= -2.6751 N-N= 8.961118759739D+02 E-N=-3.209811082033D+03 KE= 6.064948934226D+02 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 -0.111414324 0.112661624 0.031048525 2 1 -0.003348595 0.000323898 0.007510248 3 1 -0.166145902 0.148136697 0.031449500 4 6 -0.015697785 0.022039200 0.003225467 5 1 0.002765235 0.000003771 0.008269896 6 1 0.006413750 -0.006863501 -0.003496770 7 6 -0.051220090 0.036530888 0.036116916 8 1 -0.008217966 -0.012822472 -0.008500916 9 6 -0.079823622 0.050905471 0.037725796 10 1 -0.005180884 0.002537743 -0.016041551 11 6 -0.096291868 0.051135826 0.077782137 12 1 -0.008475687 0.026292129 0.006244707 13 6 -0.024378265 0.018211101 0.030527478 14 1 0.012999646 0.004539861 0.003768835 15 6 0.054629401 -0.008130989 -0.017594525 16 6 0.120126827 -0.175707378 -0.043738489 17 6 0.037663928 -0.053464935 -0.033368204 18 6 0.011270508 -0.033088494 -0.058747814 19 8 0.064313475 -0.038331361 -0.044159350 20 1 0.151672537 -0.086393938 -0.035474810 21 1 0.012630864 -0.005978030 0.009418903 22 8 0.082070553 -0.028043220 -0.006901937 23 8 0.013638260 -0.024493893 -0.015064041 ------------------------------------------------------------------- Cartesian Forces: Max 0.175707378 RMS 0.056904249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.219619239 RMS 0.043194859 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01004 0.01019 0.01063 0.01310 0.01358 Eigenvalues --- 0.01948 0.02013 0.02320 0.02445 0.02474 Eigenvalues --- 0.03187 0.03239 0.03260 0.03962 0.04229 Eigenvalues --- 0.04329 0.04493 0.05134 0.05386 0.05846 Eigenvalues --- 0.06364 0.07174 0.07769 0.08270 0.08623 Eigenvalues --- 0.08896 0.09365 0.11498 0.12371 0.13169 Eigenvalues --- 0.14060 0.15565 0.15995 0.15997 0.17820 Eigenvalues --- 0.20071 0.22510 0.24598 0.25000 0.25000 Eigenvalues --- 0.27280 0.28559 0.30404 0.31422 0.31676 Eigenvalues --- 0.32840 0.33278 0.34087 0.34087 0.35062 Eigenvalues --- 0.35062 0.35075 0.35075 0.35725 0.40282 Eigenvalues --- 0.45254 0.48869 0.49990 0.53864 1.05875 Eigenvalues --- 1.058771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27508721D-01 EMin= 1.00403594D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.08340089 RMS(Int)= 0.00299610 Iteration 2 RMS(Cart)= 0.00375822 RMS(Int)= 0.00093209 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00093205 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093205 Iteration 1 RMS(Cart)= 0.00016126 RMS(Int)= 0.00007525 Iteration 2 RMS(Cart)= 0.00005203 RMS(Int)= 0.00008337 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00009015 Iteration 4 RMS(Cart)= 0.00000775 RMS(Int)= 0.00009323 Iteration 5 RMS(Cart)= 0.00000306 RMS(Int)= 0.00009450 Iteration 6 RMS(Cart)= 0.00000121 RMS(Int)= 0.00009501 Iteration 7 RMS(Cart)= 0.00000048 RMS(Int)= 0.00009522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07183 -0.00092 0.00000 -0.00067 -0.00067 2.07116 R2 2.08566 0.04324 0.00000 -0.02292 -0.02491 2.06076 R3 2.91002 -0.03561 0.00000 -0.04066 -0.04063 2.86939 R4 2.85748 -0.01003 0.00000 -0.04199 -0.04278 2.81470 R5 2.20496 0.11871 0.00000 0.09056 0.09185 2.29681 R6 1.57523 0.11929 0.00000 0.09063 0.09268 1.66791 R7 2.07183 -0.00869 0.00000 -0.00628 -0.00628 2.06555 R8 2.08566 -0.00992 0.00000 -0.00724 -0.00724 2.07842 R9 2.85748 0.02516 0.00000 0.01317 0.01258 2.87006 R10 2.05575 -0.01668 0.00000 -0.01190 -0.01190 2.04385 R11 2.53856 -0.00643 0.00000 -0.00884 -0.00885 2.52971 R12 4.23847 0.21962 0.00000 0.00000 0.00000 4.23848 R13 2.05553 -0.01686 0.00000 -0.01202 -0.01202 2.04351 R14 2.77275 -0.01169 0.00000 -0.02458 -0.02558 2.74717 R15 2.05553 -0.02020 0.00000 -0.01441 -0.01441 2.04112 R16 2.53856 -0.02546 0.00000 -0.02143 -0.02236 2.51620 R17 2.05575 -0.01335 0.00000 -0.00952 -0.00952 2.04622 R18 4.18859 0.20504 0.00000 0.00000 0.00000 4.18859 R19 2.81779 0.03412 0.00000 0.02230 0.02205 2.83985 R20 2.63370 0.00035 0.00000 0.00668 0.00678 2.64049 R21 2.26373 0.04349 0.00000 0.01624 0.01624 2.27997 R22 2.52399 0.04878 0.00000 0.03909 0.03987 2.56386 R23 2.04514 0.00438 0.00000 -0.00195 -0.00503 2.04010 R24 2.81780 -0.00889 0.00000 -0.00960 -0.00950 2.80830 R25 2.04514 -0.01517 0.00000 -0.01073 -0.01073 2.03441 R26 2.63365 0.00827 0.00000 0.01133 0.01162 2.64527 R27 2.26374 0.01164 0.00000 0.00435 0.00435 2.26809 A1 1.84917 -0.00327 0.00000 0.00559 0.00552 1.85469 A2 1.91875 0.01130 0.00000 0.01023 0.00995 1.92869 A3 1.93515 0.00698 0.00000 0.01226 0.01267 1.94782 A4 1.91171 -0.00225 0.00000 -0.00388 -0.00387 1.90784 A5 1.89234 0.00459 0.00000 -0.02711 -0.02719 1.86515 A6 1.95351 -0.01678 0.00000 0.00230 0.00188 1.95539 A7 2.00134 0.07894 0.00000 0.05029 0.04971 2.05105 A8 2.43478 0.03217 0.00000 0.01835 0.01924 2.45401 A9 1.91875 -0.00601 0.00000 -0.00493 -0.00493 1.91382 A10 1.91171 0.00210 0.00000 0.00922 0.00938 1.92109 A11 1.95351 0.00607 0.00000 -0.00755 -0.00782 1.94569 A12 1.84917 0.00147 0.00000 -0.00033 -0.00035 1.84883 A13 1.93515 0.00853 0.00000 0.01187 0.01191 1.94706 A14 1.89234 -0.01256 0.00000 -0.00782 -0.00767 1.88467 A15 2.07118 -0.02710 0.00000 -0.02688 -0.02647 2.04471 A16 2.10158 0.03110 0.00000 0.03482 0.03283 2.13441 A17 1.00041 0.02342 0.00000 0.04352 0.04380 1.04421 A18 2.10830 -0.00102 0.00000 -0.00385 -0.00423 2.10406 A19 2.03544 -0.03324 0.00000 -0.02834 -0.02862 2.00683 A20 1.60992 0.05105 0.00000 0.04445 0.04423 1.65415 A21 2.10697 0.00345 0.00000 0.00569 0.00541 2.11238 A22 2.10699 -0.00512 0.00000 -0.00972 -0.00920 2.09780 A23 2.06903 0.00166 0.00000 0.00389 0.00362 2.07266 A24 2.06903 0.00302 0.00000 0.00396 0.00422 2.07326 A25 2.10699 -0.01196 0.00000 -0.01305 -0.01381 2.09318 A26 2.10697 0.00911 0.00000 0.00951 0.00977 2.11674 A27 2.10158 0.00547 0.00000 0.01224 0.01112 2.11269 A28 2.07118 -0.01270 0.00000 -0.01541 -0.01538 2.05580 A29 1.43307 0.00608 0.00000 0.01802 0.01777 1.45084 A30 2.10830 0.00430 0.00000 -0.00014 -0.00030 2.10800 A31 1.53724 0.06376 0.00000 0.04800 0.04751 1.58475 A32 1.80339 -0.02962 0.00000 -0.01863 -0.01848 1.78491 A33 1.87711 -0.00478 0.00000 -0.01022 -0.01094 1.86617 A34 2.26502 0.00957 0.00000 0.01100 0.01056 2.27558 A35 2.14105 -0.00474 0.00000 -0.00072 -0.00122 2.13983 A36 1.21309 -0.08304 0.00000 -0.04966 -0.04916 1.16392 A37 2.30626 0.05936 0.00000 0.08215 0.08268 2.38894 A38 1.78003 -0.01309 0.00000 -0.02310 -0.02440 1.75563 A39 1.12226 0.15143 0.00000 0.14213 0.14265 1.26492 A40 2.01083 -0.04363 0.00000 -0.03587 -0.03701 1.97382 A41 1.54192 -0.03079 0.00000 -0.02009 -0.01857 1.52335 A42 1.88733 -0.01512 0.00000 -0.00842 -0.00754 1.87980 A43 2.13090 -0.00254 0.00000 -0.00084 -0.00337 2.12754 A44 2.26495 0.01764 0.00000 0.00924 0.00758 2.27252 A45 1.82298 -0.02176 0.00000 0.00268 0.00327 1.82625 A46 1.24715 0.12307 0.00000 0.11735 0.11618 1.36333 A47 1.60539 -0.04095 0.00000 -0.04752 -0.04725 1.55814 A48 1.88733 0.00497 0.00000 0.00793 0.00717 1.89450 A49 2.26494 0.01027 0.00000 0.00445 0.00334 2.26828 A50 2.13091 -0.01524 0.00000 -0.01236 -0.01236 2.11856 A51 1.87713 0.00030 0.00000 -0.00696 -0.00715 1.86998 A52 2.26498 0.00000 0.00000 0.00360 0.00288 2.26787 A53 2.14107 -0.00032 0.00000 0.00333 0.00257 2.14365 A54 1.89588 0.01462 0.00000 0.01766 0.01821 1.91408 D1 2.72334 -0.01132 0.00000 -0.02406 -0.02464 2.69870 D2 1.38787 0.01453 0.00000 0.01304 0.01230 1.40018 D3 -1.49105 -0.00097 0.00000 -0.01086 -0.01180 -1.50285 D4 -2.82652 0.02488 0.00000 0.02623 0.02514 -2.80137 D5 0.64522 -0.02009 0.00000 -0.02756 -0.02850 0.61673 D6 -0.69024 0.00576 0.00000 0.00954 0.00845 -0.68179 D7 1.23068 0.00252 0.00000 0.00239 0.00221 1.23289 D8 -0.79442 0.00297 0.00000 0.00029 0.00006 -0.79436 D9 -2.89378 0.01342 0.00000 0.00878 0.00848 -2.88531 D10 -0.79442 0.00131 0.00000 -0.00797 -0.00793 -0.80235 D11 -2.81952 0.00175 0.00000 -0.01008 -0.01008 -2.82960 D12 1.36430 0.01220 0.00000 -0.00159 -0.00167 1.36263 D13 -2.89378 0.00789 0.00000 0.02722 0.02740 -2.86638 D14 1.36430 0.00834 0.00000 0.02511 0.02525 1.38955 D15 -0.73506 0.01879 0.00000 0.03360 0.03367 -0.70140 D16 -0.53796 0.00633 0.00000 0.01472 0.01435 -0.52361 D17 2.67329 -0.04195 0.00000 -0.05155 -0.05261 2.62068 D18 -2.36764 0.02463 0.00000 0.01904 0.01965 -2.34799 D19 1.48513 0.00895 0.00000 0.01239 0.01191 1.49705 D20 -1.58680 -0.03933 0.00000 -0.05388 -0.05505 -1.64185 D21 -0.34455 0.02725 0.00000 0.01671 0.01722 -0.32733 D22 -2.68743 -0.00135 0.00000 -0.00913 -0.00951 -2.69694 D23 0.52382 -0.04963 0.00000 -0.07540 -0.07647 0.44735 D24 1.76607 0.01695 0.00000 -0.00482 -0.00420 1.76187 D25 -0.42316 0.02365 0.00000 0.01068 0.01139 -0.41178 D26 -0.69776 -0.04111 0.00000 -0.06063 -0.06279 -0.76054 D27 1.54341 -0.02505 0.00000 -0.02407 -0.02266 1.52076 D28 0.52382 0.04272 0.00000 0.04785 0.04790 0.57172 D29 -2.68743 -0.00486 0.00000 -0.00596 -0.00561 -2.69304 D30 -0.92605 -0.03497 0.00000 -0.01710 -0.01684 -0.94289 D31 2.67329 0.04551 0.00000 0.04470 0.04453 2.71782 D32 -0.53796 -0.00207 0.00000 -0.00911 -0.00898 -0.54694 D33 1.22342 -0.03217 0.00000 -0.02025 -0.02021 1.20321 D34 -1.58680 0.04467 0.00000 0.04632 0.04618 -1.54062 D35 1.48513 -0.00291 0.00000 -0.00750 -0.00733 1.47780 D36 -3.03667 -0.03301 0.00000 -0.01863 -0.01856 -3.05523 D37 3.08659 0.03838 0.00000 0.05358 0.05474 3.14133 D38 -0.03377 0.03948 0.00000 0.06155 0.06233 0.02856 D39 0.01615 -0.00993 0.00000 -0.01323 -0.01363 0.00252 D40 -3.10421 -0.00882 0.00000 -0.00526 -0.00603 -3.11025 D41 2.16381 -0.01408 0.00000 -0.01738 -0.01830 2.14550 D42 -0.95655 -0.01298 0.00000 -0.00941 -0.01071 -0.96726 D43 0.32954 -0.02720 0.00000 -0.02429 -0.02421 0.30533 D44 -3.03709 -0.05085 0.00000 -0.04956 -0.04667 -3.08376 D45 -1.31042 0.01006 0.00000 0.01231 0.01113 -1.29930 D46 1.02711 -0.00644 0.00000 -0.00419 -0.00469 1.02241 D47 -1.56280 -0.01819 0.00000 -0.01937 -0.01944 -1.58224 D48 1.35376 -0.04183 0.00000 -0.04465 -0.04190 1.31186 D49 3.08042 0.01907 0.00000 0.01723 0.01589 3.09632 D50 -0.86523 0.00258 0.00000 0.00073 0.00008 -0.86516 D51 2.51510 -0.03633 0.00000 -0.03189 -0.03058 2.48451 D52 -0.85153 -0.05997 0.00000 -0.05717 -0.05305 -0.90458 D53 0.87514 0.00093 0.00000 0.00471 0.00475 0.87989 D54 -3.07052 -0.01556 0.00000 -0.01179 -0.01107 -3.08159 D55 2.92227 0.00381 0.00000 -0.00399 -0.00362 2.91865 D56 -0.24010 0.01322 0.00000 0.01850 0.01870 -0.22140 D57 -0.19855 0.00487 0.00000 0.00378 0.00378 -0.19477 D58 2.92227 0.01428 0.00000 0.02627 0.02610 2.94837 D59 -0.03377 -0.04964 0.00000 -0.07170 -0.07153 -0.10531 D60 -3.10421 -0.00035 0.00000 -0.01613 -0.01584 -3.12005 D61 1.35706 -0.00488 0.00000 -0.02344 -0.02325 1.33382 D62 3.08659 -0.04010 0.00000 -0.04879 -0.04872 3.03787 D63 0.01615 0.00918 0.00000 0.00678 0.00698 0.02312 D64 -1.80576 0.00465 0.00000 -0.00053 -0.00043 -1.80619 D65 1.03340 0.00391 0.00000 0.00683 0.00670 1.04010 D66 2.85958 0.03731 0.00000 0.03555 0.03614 2.89572 D67 -1.27152 0.01449 0.00000 0.01931 0.01923 -1.25229 D68 -1.07955 0.01070 0.00000 0.00533 0.00451 -1.07505 D69 0.74662 0.04410 0.00000 0.03405 0.03395 0.78057 D70 2.89871 0.02128 0.00000 0.01781 0.01704 2.91575 D71 3.08774 -0.00702 0.00000 -0.00490 -0.00520 3.08254 D72 -1.36927 0.02638 0.00000 0.02381 0.02424 -1.34503 D73 0.78281 0.00356 0.00000 0.00757 0.00733 0.79014 D74 2.20277 0.02225 0.00000 0.03968 0.04266 2.24543 D75 1.91702 -0.01476 0.00000 -0.00913 -0.00696 1.91006 D76 -0.00049 0.00190 0.00000 0.00306 0.00247 0.00198 D77 3.14131 0.07152 0.00000 0.08298 0.08156 -3.06032 D78 -0.93768 -0.02424 0.00000 -0.02164 -0.01925 -0.95693 D79 -1.22343 -0.06125 0.00000 -0.07045 -0.06888 -1.29230 D80 -3.14094 -0.04459 0.00000 -0.05826 -0.05945 3.08280 D81 0.00086 0.02504 0.00000 0.02166 0.01964 0.02050 D82 0.00032 -0.01441 0.00000 -0.01577 -0.01495 -0.01463 D83 3.14087 0.02805 0.00000 0.04023 0.04104 -3.10128 D84 -1.17674 0.08175 0.00000 0.05548 0.05434 -1.12239 D85 -2.48329 -0.04462 0.00000 -0.07190 -0.07255 -2.55583 D86 0.65805 0.00956 0.00000 -0.00594 -0.00646 0.65159 D87 0.09393 -0.01919 0.00000 -0.01215 -0.01159 0.08234 D88 -1.21262 -0.14555 0.00000 -0.13953 -0.13848 -1.35110 D89 1.92872 -0.09137 0.00000 -0.07357 -0.07240 1.85632 D90 1.30700 0.13691 0.00000 0.13744 0.13708 1.44408 D91 0.00045 0.01055 0.00000 0.01006 0.01019 0.01064 D92 -3.14140 0.06473 0.00000 0.07602 0.07627 -3.06512 D93 -1.83482 0.06017 0.00000 0.04935 0.04914 -1.78568 D94 -3.14137 -0.06619 0.00000 -0.07803 -0.07775 3.06406 D95 -0.00003 -0.01202 0.00000 -0.01207 -0.01167 -0.01170 D96 -1.73891 -0.02836 0.00000 -0.05291 -0.05471 -1.79362 D97 1.40314 0.02044 0.00000 0.00899 0.00711 1.41025 D98 -0.00026 -0.01961 0.00000 -0.01994 -0.01942 -0.01968 D99 -3.14139 0.02919 0.00000 0.04197 0.04239 -3.09900 D100 3.14156 -0.06876 0.00000 -0.07978 -0.07875 3.06282 D101 0.00043 -0.01996 0.00000 -0.01787 -0.01693 -0.01650 D102 -0.00006 0.02062 0.00000 0.02169 0.02102 0.02096 D103 3.14111 -0.02394 0.00000 -0.03484 -0.03537 3.10574 Item Value Threshold Converged? Maximum Force 0.139988 0.000450 NO RMS Force 0.035723 0.000300 NO Maximum Displacement 0.404966 0.001800 NO RMS Displacement 0.082543 0.001200 NO Predicted change in Energy=-2.236078D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.474149 1.274963 -0.011178 2 1 0 -1.435516 2.356663 -0.183442 3 1 0 -0.802177 0.824973 -0.742730 4 6 0 -2.881839 0.750909 -0.233348 5 1 0 -3.122164 0.783123 -1.299159 6 1 0 -3.611828 1.408706 0.260717 7 6 0 -0.950000 0.915134 1.335792 8 1 0 -0.186317 1.555722 1.755556 9 6 0 -1.389922 -0.152821 2.012526 10 1 0 -0.994745 -0.395292 2.989471 11 6 0 -2.388468 -1.030595 1.424492 12 1 0 -2.575725 -1.988694 1.886695 13 6 0 -3.050823 -0.647408 0.334819 14 1 0 -3.811378 -1.281707 -0.103029 15 6 0 0.308225 -0.904781 0.732672 16 6 0 -0.317216 -0.255535 -0.469683 17 6 0 -1.285097 -1.086960 -0.930844 18 6 0 -1.337690 -2.284398 -0.052298 19 8 0 -0.344171 -2.125975 0.921000 20 1 0 0.056736 0.671952 -0.876393 21 1 0 -1.908295 -1.005046 -1.804857 22 8 0 1.234826 -0.550099 1.419168 23 8 0 -2.019575 -3.268912 -0.131641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096013 0.000000 3 H 1.090507 1.749284 0.000000 4 C 1.518415 2.161663 2.142417 0.000000 5 H 2.148663 2.562349 2.386148 1.093044 0.000000 6 H 2.159047 2.415002 3.040031 1.099855 1.750525 7 C 1.489475 2.149838 2.085722 2.494228 3.417409 8 H 2.204243 2.441663 2.674829 3.445186 4.306668 9 C 2.478112 3.334947 2.982107 2.843677 3.852779 10 H 3.467488 4.223141 3.931343 3.906593 4.930205 11 C 2.865785 3.868733 3.264400 2.483065 3.353529 12 H 3.932791 4.946481 4.239820 3.477602 4.258078 13 C 2.510204 3.449965 2.895760 1.518770 2.172877 14 H 3.465204 4.346139 3.728620 2.238874 2.483801 15 C 2.912293 3.810107 2.530188 3.721695 4.329541 16 C 1.972598 2.855890 1.215418 2.765155 3.103961 17 C 2.541693 3.527007 1.980931 2.532558 2.647202 18 C 3.562212 4.643944 3.229808 3.410317 3.761475 19 O 3.702997 4.743930 3.418459 4.006089 4.594475 20 H 1.858986 2.354835 0.882617 3.009147 3.208815 21 H 2.933293 3.762127 2.387589 2.549668 2.219630 22 O 3.565850 4.260088 3.273226 4.622809 5.305671 23 O 4.578078 5.656051 4.314555 4.112519 4.358646 6 7 8 9 10 6 H 0.000000 7 C 2.912855 0.000000 8 H 3.740359 1.081558 0.000000 9 C 3.231728 1.338667 2.105664 0.000000 10 H 4.189228 2.110421 2.445928 1.081379 0.000000 11 C 2.966677 2.421347 3.412933 1.453742 2.189802 12 H 3.906359 3.373232 4.276606 2.189153 2.500908 13 C 2.132563 2.803024 3.882998 2.412034 3.367224 14 H 2.722215 3.883787 4.964515 3.407844 4.275828 15 C 4.576218 2.293245 2.710154 2.255476 2.655269 16 C 3.762666 2.242905 2.872190 2.706032 3.527652 17 C 3.614117 3.042747 3.925281 3.089827 3.991439 18 C 4.348413 3.509146 4.397785 2.968138 3.597039 19 O 4.858758 3.128487 3.778399 2.485631 2.774362 20 H 3.910778 2.442625 2.786984 3.334505 4.146026 21 H 3.604833 3.803827 4.711612 3.945556 4.918532 22 O 5.354342 2.631981 2.562671 2.720148 2.731447 23 O 4.956745 4.561096 5.495402 3.834571 4.364551 11 12 13 14 15 11 C 0.000000 12 H 1.080116 0.000000 13 C 1.331516 2.105489 0.000000 14 H 2.102629 2.446563 1.082816 0.000000 15 C 2.786862 3.289955 3.392304 4.220379 0.000000 16 C 2.911821 3.695568 2.876351 3.660142 1.502782 17 C 2.601579 3.227595 2.216505 2.665577 2.310660 18 C 2.203875 2.319454 2.400920 2.669662 2.286604 19 O 2.373291 2.435415 3.139384 3.712539 1.397284 20 H 3.764540 4.652262 3.586735 4.401952 2.266808 21 H 3.264953 3.878219 2.451834 2.567974 3.370767 22 O 3.655019 4.099809 4.421772 5.321326 1.206510 23 O 2.750944 2.453964 2.855405 2.675885 3.428529 16 17 18 19 20 16 C 0.000000 17 C 1.356736 0.000000 18 C 2.309083 1.486091 0.000000 19 O 2.330938 2.322546 1.399817 0.000000 20 H 1.079576 2.212973 3.370987 3.349588 0.000000 21 H 2.208165 1.076561 2.243612 3.336654 2.745125 22 O 2.462389 3.487233 3.433780 2.285780 2.854979 23 O 3.477462 2.437027 1.200222 2.285024 4.516208 21 22 23 21 H 0.000000 22 O 4.525541 0.000000 23 O 2.817291 4.515316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921214 0.457151 -0.514703 2 1 0 2.984222 0.515398 -0.775215 3 1 0 1.407571 0.095983 -1.406293 4 6 0 1.387087 1.830736 -0.149248 5 1 0 1.330025 2.453459 -1.045744 6 1 0 2.087942 2.340282 0.528133 7 6 0 1.674290 -0.542863 0.561185 8 1 0 2.344418 -1.390362 0.610587 9 6 0 0.669690 -0.417706 1.437053 10 1 0 0.508967 -1.156420 2.210260 11 6 0 -0.249885 0.704005 1.339513 12 1 0 -1.164438 0.678316 1.913605 13 6 0 0.042795 1.736406 0.551211 14 1 0 -0.622615 2.587949 0.483432 15 6 0 -0.196307 -1.532909 -0.321794 16 6 0 0.351741 -0.485260 -1.249386 17 6 0 -0.511048 0.561787 -1.245014 18 6 0 -1.629447 0.248845 -0.317804 19 8 0 -1.393950 -1.032121 0.195182 20 1 0 1.239586 -0.654223 -1.839866 21 1 0 -0.500468 1.468911 -1.824668 22 8 0 0.210760 -2.639097 -0.064283 23 8 0 -2.613808 0.883662 -0.055938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359089 1.1780594 0.8378972 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 874.2683353787 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.287017735 A.U. after 18 cycles Convg = 0.4482D-08 -V/T = 1.9993 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 -0.090745852 0.103000342 0.002227982 2 1 -0.005258782 0.000508084 0.008760033 3 1 -0.152474963 0.140462579 0.022166996 4 6 -0.020456264 0.015500682 0.003085971 5 1 0.000243324 -0.001526499 0.006809184 6 1 0.004344110 -0.005672581 -0.001479710 7 6 -0.015956657 0.018742597 0.040798943 8 1 -0.001883924 -0.009587966 -0.002899695 9 6 -0.036032725 0.021495363 0.016225208 10 1 0.000044317 0.000495355 -0.010056024 11 6 -0.041176532 0.022566171 0.050972395 12 1 -0.001175245 0.011221812 -0.000627768 13 6 -0.025825443 0.014419990 0.009862701 14 1 0.007781225 0.002054544 0.003018307 15 6 0.051420256 -0.008772766 -0.010977865 16 6 0.109382704 -0.175312140 -0.032138530 17 6 0.045004981 -0.027199661 -0.016579078 18 6 0.016319439 -0.029694149 -0.035506839 19 8 0.005718742 0.002204151 -0.012736171 20 1 0.124073725 -0.079871513 -0.025824788 21 1 0.010520641 -0.003001048 0.005708663 22 8 0.004422365 -0.015624748 -0.018254941 23 8 0.011710558 0.003591403 -0.002554971 ------------------------------------------------------------------- Cartesian Forces: Max 0.175312140 RMS 0.046506660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.133215200 RMS 0.023722827 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-01 DEPred=-2.24D-01 R= 7.37D-01 SS= 1.41D+00 RLast= 4.98D-01 DXNew= 5.0454D-01 1.4945D+00 Trust test= 7.37D-01 RLast= 4.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14613483 RMS(Int)= 0.01274378 Iteration 2 RMS(Cart)= 0.01764548 RMS(Int)= 0.00566778 Iteration 3 RMS(Cart)= 0.00049360 RMS(Int)= 0.00566101 Iteration 4 RMS(Cart)= 0.00000749 RMS(Int)= 0.00566101 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00566101 Iteration 1 RMS(Cart)= 0.00094925 RMS(Int)= 0.00043708 Iteration 2 RMS(Cart)= 0.00031065 RMS(Int)= 0.00048460 Iteration 3 RMS(Cart)= 0.00012060 RMS(Int)= 0.00052522 Iteration 4 RMS(Cart)= 0.00004830 RMS(Int)= 0.00054414 Iteration 5 RMS(Cart)= 0.00001945 RMS(Int)= 0.00055213 Iteration 6 RMS(Cart)= 0.00000784 RMS(Int)= 0.00055540 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00055674 Iteration 8 RMS(Cart)= 0.00000128 RMS(Int)= 0.00055727 Iteration 9 RMS(Cart)= 0.00000051 RMS(Int)= 0.00055749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07116 -0.00106 -0.00133 0.00000 -0.00133 2.06983 R2 2.06076 0.03973 -0.04981 0.00000 -0.06268 1.99808 R3 2.86939 -0.01302 -0.08126 0.00000 -0.08144 2.78794 R4 2.81470 0.01499 -0.08555 0.00000 -0.09001 2.72469 R5 2.29681 0.10851 0.18370 0.00000 0.19085 2.48766 R6 1.66791 0.10633 0.18536 0.00000 0.19755 1.86545 R7 2.06555 -0.00674 -0.01255 0.00000 -0.01255 2.05300 R8 2.07842 -0.00694 -0.01448 0.00000 -0.01448 2.06394 R9 2.87006 0.02233 0.02517 0.00000 0.01993 2.88999 R10 2.04385 -0.00813 -0.02379 0.00000 -0.02379 2.02005 R11 2.52971 -0.00466 -0.01769 0.00000 -0.01617 2.51355 R12 4.23848 0.13322 0.00000 0.00000 0.00000 4.23848 R13 2.04351 -0.00918 -0.02404 0.00000 -0.02404 2.01947 R14 2.74717 -0.01150 -0.05115 0.00000 -0.05526 2.69191 R15 2.04112 -0.01002 -0.02882 0.00000 -0.02882 2.01231 R16 2.51620 0.00276 -0.04472 0.00000 -0.04992 2.46628 R17 2.04622 -0.00789 -0.01904 0.00000 -0.01904 2.02718 R18 4.18859 0.12075 0.00000 0.00000 0.00000 4.18859 R19 2.83985 0.00524 0.04411 0.00000 0.04448 2.88432 R20 2.64049 -0.00618 0.01356 0.00000 0.01162 2.65210 R21 2.27997 -0.01158 0.03248 0.00000 0.03248 2.31245 R22 2.56386 0.00356 0.07975 0.00000 0.08662 2.65048 R23 2.04010 0.01713 -0.01007 0.00000 -0.02885 2.01125 R24 2.80830 -0.00490 -0.01900 0.00000 -0.01787 2.79043 R25 2.03441 -0.01095 -0.02146 0.00000 -0.02146 2.01295 R26 2.64527 -0.00334 0.02325 0.00000 0.02144 2.66671 R27 2.26809 -0.00943 0.00869 0.00000 0.00869 2.27679 A1 1.85469 0.00844 0.01103 0.00000 0.01108 1.86577 A2 1.92869 0.00770 0.01990 0.00000 0.01729 1.94598 A3 1.94782 0.00309 0.02535 0.00000 0.02731 1.97513 A4 1.90784 -0.00314 -0.00774 0.00000 -0.00766 1.90017 A5 1.86515 -0.01254 -0.05438 0.00000 -0.05580 1.80935 A6 1.95539 -0.00377 0.00376 0.00000 0.00312 1.95851 A7 2.05105 0.04392 0.09941 0.00000 0.09655 2.14760 A8 2.45401 0.02998 0.03847 0.00000 0.04360 2.49761 A9 1.91382 -0.00036 -0.00986 0.00000 -0.00976 1.90406 A10 1.92109 0.00488 0.01876 0.00000 0.01934 1.94042 A11 1.94569 -0.00456 -0.01564 0.00000 -0.01671 1.92898 A12 1.84883 -0.00023 -0.00070 0.00000 -0.00075 1.84808 A13 1.94706 0.00418 0.02382 0.00000 0.02355 1.97060 A14 1.88467 -0.00361 -0.01534 0.00000 -0.01426 1.87041 A15 2.04471 -0.01368 -0.05294 0.00000 -0.04901 1.99570 A16 2.13441 0.01318 0.06567 0.00000 0.05089 2.18530 A17 1.04421 0.02661 0.08760 0.00000 0.08904 1.13325 A18 2.10406 0.00056 -0.00846 0.00000 -0.00972 2.09435 A19 2.00683 -0.01721 -0.05723 0.00000 -0.05822 1.94861 A20 1.65415 0.01261 0.08846 0.00000 0.08593 1.74008 A21 2.11238 -0.00007 0.01082 0.00000 0.00873 2.12111 A22 2.09780 -0.00131 -0.01839 0.00000 -0.01431 2.08349 A23 2.07266 0.00134 0.00725 0.00000 0.00519 2.07784 A24 2.07326 0.00119 0.00845 0.00000 0.01008 2.08333 A25 2.09318 -0.00446 -0.02762 0.00000 -0.03203 2.06115 A26 2.11674 0.00327 0.01955 0.00000 0.02103 2.13777 A27 2.11269 0.00421 0.02223 0.00000 0.01519 2.12789 A28 2.05580 -0.00775 -0.03076 0.00000 -0.03066 2.02514 A29 1.45084 0.01884 0.03554 0.00000 0.03437 1.48521 A30 2.10800 0.00093 -0.00059 0.00000 -0.00098 2.10702 A31 1.58475 0.01746 0.09503 0.00000 0.09196 1.67671 A32 1.78491 -0.01539 -0.03696 0.00000 -0.03616 1.74874 A33 1.86617 -0.00420 -0.02188 0.00000 -0.02269 1.84348 A34 2.27558 0.00450 0.02113 0.00000 0.01692 2.29251 A35 2.13983 -0.00083 -0.00245 0.00000 -0.00789 2.13194 A36 1.16392 -0.04641 -0.09833 0.00000 -0.09604 1.06788 A37 2.38894 0.01326 0.16536 0.00000 0.16576 2.55470 A38 1.75563 -0.00829 -0.04881 0.00000 -0.05541 1.70022 A39 1.26492 0.06202 0.28531 0.00000 0.28414 1.54905 A40 1.97382 -0.01845 -0.07403 0.00000 -0.07874 1.89508 A41 1.52335 -0.00901 -0.03713 0.00000 -0.02899 1.49436 A42 1.87980 -0.00055 -0.01508 0.00000 -0.01400 1.86580 A43 2.12754 -0.00511 -0.00674 0.00000 -0.01627 2.11126 A44 2.27252 0.00307 0.01515 0.00000 0.00477 2.27730 A45 1.82625 -0.00969 0.00654 0.00000 0.00893 1.83518 A46 1.36333 0.05378 0.23237 0.00000 0.22266 1.58599 A47 1.55814 -0.01799 -0.09449 0.00000 -0.09139 1.46675 A48 1.89450 -0.00048 0.01435 0.00000 0.01023 1.90473 A49 2.26828 0.00460 0.00667 0.00000 -0.00045 2.26783 A50 2.11856 -0.00541 -0.02471 0.00000 -0.02422 2.09433 A51 1.86998 -0.00055 -0.01429 0.00000 -0.01362 1.85636 A52 2.26787 0.00223 0.00577 0.00000 0.00086 2.26873 A53 2.14365 -0.00233 0.00514 0.00000 -0.00035 2.14330 A54 1.91408 0.00576 0.03641 0.00000 0.03844 1.95252 D1 2.69870 -0.01200 -0.04928 0.00000 -0.05225 2.64645 D2 1.40018 0.01733 0.02461 0.00000 0.01954 1.41972 D3 -1.50285 0.00022 -0.02361 0.00000 -0.02952 -1.53238 D4 -2.80137 0.02956 0.05028 0.00000 0.04226 -2.75911 D5 0.61673 -0.01358 -0.05699 0.00000 -0.06125 0.55547 D6 -0.68179 0.01576 0.01690 0.00000 0.01053 -0.67126 D7 1.23289 0.00484 0.00442 0.00000 0.00317 1.23606 D8 -0.79436 0.00251 0.00013 0.00000 -0.00131 -0.79567 D9 -2.88531 0.00675 0.01695 0.00000 0.01476 -2.87055 D10 -0.80235 -0.00801 -0.01586 0.00000 -0.01582 -0.81817 D11 -2.82960 -0.01033 -0.02016 0.00000 -0.02030 -2.84990 D12 1.36263 -0.00609 -0.00333 0.00000 -0.00423 1.35840 D13 -2.86638 0.01193 0.05481 0.00000 0.05568 -2.81070 D14 1.38955 0.00960 0.05051 0.00000 0.05120 1.44076 D15 -0.70140 0.01384 0.06733 0.00000 0.06727 -0.63413 D16 -0.52361 0.00531 0.02870 0.00000 0.02678 -0.49683 D17 2.62068 -0.01935 -0.10523 0.00000 -0.11087 2.50980 D18 -2.34799 0.00977 0.03931 0.00000 0.04278 -2.30521 D19 1.49705 0.00970 0.02382 0.00000 0.02084 1.51789 D20 -1.64185 -0.01497 -0.11010 0.00000 -0.11681 -1.75866 D21 -0.32733 0.01415 0.03443 0.00000 0.03684 -0.29049 D22 -2.69694 -0.00435 -0.01901 0.00000 -0.02083 -2.71776 D23 0.44735 -0.02901 -0.15293 0.00000 -0.15848 0.28887 D24 1.76187 0.00011 -0.00840 0.00000 -0.00482 1.75705 D25 -0.41178 0.00937 0.02277 0.00000 0.02635 -0.38542 D26 -0.76054 -0.01064 -0.12557 0.00000 -0.13652 -0.89706 D27 1.52076 -0.00921 -0.04531 0.00000 -0.03579 1.48497 D28 0.57172 0.02143 0.09580 0.00000 0.09569 0.66741 D29 -2.69304 -0.00244 -0.01122 0.00000 -0.00923 -2.70227 D30 -0.94289 -0.00996 -0.03368 0.00000 -0.03213 -0.97502 D31 2.71782 0.02068 0.08906 0.00000 0.08771 2.80553 D32 -0.54694 -0.00320 -0.01796 0.00000 -0.01721 -0.56415 D33 1.20321 -0.01071 -0.04042 0.00000 -0.04011 1.16310 D34 -1.54062 0.02056 0.09236 0.00000 0.09112 -1.44951 D35 1.47780 -0.00332 -0.01467 0.00000 -0.01380 1.46400 D36 -3.05523 -0.01083 -0.03712 0.00000 -0.03670 -3.09193 D37 3.14133 0.02262 0.10948 0.00000 0.11577 -3.02609 D38 0.02856 0.02457 0.12467 0.00000 0.12858 0.15714 D39 0.00252 -0.00285 -0.02725 0.00000 -0.02904 -0.02652 D40 -3.11025 -0.00089 -0.01207 0.00000 -0.01622 -3.12647 D41 2.14550 -0.01466 -0.03661 0.00000 -0.04169 2.10382 D42 -0.96726 -0.01270 -0.02142 0.00000 -0.02887 -0.99613 D43 0.30533 -0.01445 -0.04842 0.00000 -0.04735 0.25798 D44 -3.08376 -0.01982 -0.09334 0.00000 -0.07449 3.12494 D45 -1.29930 0.00663 0.02225 0.00000 0.01600 -1.28330 D46 1.02241 -0.00088 -0.00939 0.00000 -0.01259 1.00983 D47 -1.58224 -0.01398 -0.03888 0.00000 -0.03945 -1.62169 D48 1.31186 -0.01935 -0.08380 0.00000 -0.06659 1.24526 D49 3.09632 0.00710 0.03179 0.00000 0.02390 3.12022 D50 -0.86516 -0.00041 0.00015 0.00000 -0.00469 -0.86984 D51 2.48451 -0.01496 -0.06117 0.00000 -0.05434 2.43017 D52 -0.90458 -0.02033 -0.10609 0.00000 -0.08148 -0.98606 D53 0.87989 0.00612 0.00950 0.00000 0.00901 0.88890 D54 -3.08159 -0.00139 -0.02214 0.00000 -0.01958 -3.10116 D55 2.91865 0.00060 -0.00723 0.00000 -0.00470 2.91395 D56 -0.22140 0.00802 0.03741 0.00000 0.03894 -0.18246 D57 -0.19477 0.00254 0.00756 0.00000 0.00772 -0.18704 D58 2.94837 0.00996 0.05220 0.00000 0.05137 2.99974 D59 -0.10531 -0.02874 -0.14306 0.00000 -0.14179 -0.24710 D60 -3.12005 -0.00355 -0.03167 0.00000 -0.03003 3.13310 D61 1.33382 0.00358 -0.04649 0.00000 -0.04517 1.28864 D62 3.03787 -0.02113 -0.09744 0.00000 -0.09669 2.94118 D63 0.02312 0.00406 0.01395 0.00000 0.01507 0.03819 D64 -1.80619 0.01119 -0.00087 0.00000 -0.00007 -1.80626 D65 1.04010 0.00347 0.01340 0.00000 0.01158 1.05168 D66 2.89572 0.01568 0.07228 0.00000 0.07763 2.97334 D67 -1.25229 0.00675 0.03846 0.00000 0.03816 -1.21413 D68 -1.07505 0.00260 0.00901 0.00000 0.00377 -1.07128 D69 0.78057 0.01481 0.06790 0.00000 0.06981 0.85039 D70 2.91575 0.00587 0.03408 0.00000 0.03034 2.94609 D71 3.08254 -0.00064 -0.01040 0.00000 -0.01322 3.06932 D72 -1.34503 0.01156 0.04848 0.00000 0.05283 -1.29220 D73 0.79014 0.00263 0.01466 0.00000 0.01336 0.80350 D74 2.24543 -0.00315 0.08533 0.00000 0.10630 2.35173 D75 1.91006 -0.00853 -0.01391 0.00000 -0.00181 1.90826 D76 0.00198 -0.00296 0.00495 0.00000 0.00290 0.00487 D77 -3.06032 0.02757 0.16312 0.00000 0.15388 -2.90644 D78 -0.95693 -0.01328 -0.03851 0.00000 -0.02180 -0.97874 D79 -1.29230 -0.01865 -0.13775 0.00000 -0.12991 -1.42221 D80 3.08280 -0.01309 -0.11889 0.00000 -0.12521 2.95759 D81 0.02050 0.01744 0.03929 0.00000 0.02578 0.04628 D82 -0.01463 0.00172 -0.02991 0.00000 -0.02580 -0.04043 D83 -3.10128 0.01063 0.08208 0.00000 0.08651 -3.01477 D84 -1.12239 0.04772 0.10869 0.00000 0.10256 -1.01983 D85 -2.55583 -0.00715 -0.14509 0.00000 -0.14560 -2.70143 D86 0.65159 0.01616 -0.01293 0.00000 -0.01419 0.63740 D87 0.08234 -0.00663 -0.02318 0.00000 -0.01956 0.06278 D88 -1.35110 -0.06151 -0.27696 0.00000 -0.26772 -1.61883 D89 1.85632 -0.03819 -0.14480 0.00000 -0.13631 1.72001 D90 1.44408 0.05780 0.27416 0.00000 0.26775 1.71183 D91 0.01064 0.00293 0.02038 0.00000 0.01958 0.03022 D92 -3.06512 0.02624 0.15255 0.00000 0.15100 -2.91413 D93 -1.78568 0.02333 0.09828 0.00000 0.09568 -1.69000 D94 3.06406 -0.03155 -0.15550 0.00000 -0.15248 2.91158 D95 -0.01170 -0.00823 -0.02334 0.00000 -0.02107 -0.03277 D96 -1.79362 -0.00774 -0.10941 0.00000 -0.11727 -1.91089 D97 1.41025 0.00431 0.01421 0.00000 0.00421 1.41445 D98 -0.01968 -0.00189 -0.03884 0.00000 -0.03464 -0.05432 D99 -3.09900 0.01015 0.08478 0.00000 0.08683 -3.01217 D100 3.06282 -0.02239 -0.15749 0.00000 -0.14993 2.91289 D101 -0.01650 -0.01034 -0.03387 0.00000 -0.02845 -0.04495 D102 0.02096 0.00005 0.04203 0.00000 0.03791 0.05886 D103 3.10574 -0.01074 -0.07075 0.00000 -0.07261 3.03313 Item Value Threshold Converged? Maximum Force 0.096794 0.000450 NO RMS Force 0.018734 0.000300 NO Maximum Displacement 0.750176 0.001800 NO RMS Displacement 0.157238 0.001200 NO Predicted change in Energy=-2.666524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549365 1.324811 0.018169 2 1 0 -1.490943 2.402889 -0.166322 3 1 0 -0.870280 0.861882 -0.647041 4 6 0 -2.904522 0.804056 -0.244360 5 1 0 -3.089156 0.817374 -1.314875 6 1 0 -3.667367 1.448029 0.198640 7 6 0 -1.062405 0.945095 1.321087 8 1 0 -0.313476 1.596104 1.718555 9 6 0 -1.571001 -0.023585 2.077517 10 1 0 -1.231863 -0.188172 3.077478 11 6 0 -2.554926 -0.895174 1.528502 12 1 0 -2.809718 -1.788700 2.048727 13 6 0 -3.073563 -0.585480 0.371615 14 1 0 -3.812119 -1.215899 -0.084321 15 6 0 0.554811 -1.080697 0.619524 16 6 0 -0.273055 -0.281156 -0.382984 17 6 0 -1.295386 -1.128249 -0.835192 18 6 0 -1.191451 -2.426503 -0.139361 19 8 0 -0.043151 -2.349056 0.677214 20 1 0 0.083486 0.641838 -0.775046 21 1 0 -1.959765 -1.018060 -1.660492 22 8 0 1.631802 -0.843772 1.149988 23 8 0 -1.793899 -3.453652 -0.322718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095309 0.000000 3 H 1.057338 1.729455 0.000000 4 C 1.475316 2.135547 2.074520 0.000000 5 H 2.098918 2.527314 2.317627 1.086403 0.000000 6 H 2.129245 2.404532 2.980342 1.092191 1.738614 7 C 1.441842 2.126310 1.979233 2.421551 3.327511 8 H 2.119513 2.364338 2.538731 3.345728 4.184797 9 C 2.461616 3.305903 2.949284 2.802566 3.810555 10 H 3.427725 4.159682 3.886566 3.849274 4.873749 11 C 2.867158 3.857682 3.264700 2.480451 3.361996 12 H 3.924998 4.920877 4.249020 3.462603 4.264215 13 C 2.469275 3.424093 2.826123 1.529317 2.193740 14 H 3.403787 4.300024 3.645304 2.220262 2.484178 15 C 3.252023 4.115584 2.721890 4.033060 4.541264 16 C 2.090220 2.955384 1.316412 2.849828 3.163166 17 C 2.609642 3.599244 2.043706 2.583060 2.689453 18 C 3.771641 4.838745 3.342808 3.658162 3.937748 19 O 4.024962 5.038713 3.570422 4.356473 4.824194 20 H 1.939547 2.439399 0.987154 3.039100 3.223024 21 H 2.911250 3.762344 2.397550 2.493612 2.182612 22 O 4.012927 4.693081 3.521218 5.023721 5.578745 23 O 4.796844 5.866456 4.425165 4.400875 4.572060 6 7 8 9 10 6 H 0.000000 7 C 2.880739 0.000000 8 H 3.685194 1.068966 0.000000 9 C 3.176566 1.330112 2.081734 0.000000 10 H 4.110540 2.097122 2.423581 1.068656 0.000000 11 C 2.914903 2.378493 3.356588 1.424497 2.156310 12 H 3.825546 3.325086 4.218665 2.156590 2.471769 13 C 2.125484 2.699798 3.767179 2.341691 3.297181 14 H 2.682822 3.769083 4.837171 3.334331 4.208433 15 C 4.939472 2.685407 3.021102 2.786092 3.167072 16 C 3.853533 2.242905 2.818192 2.793756 3.592040 17 C 3.651343 3.000428 3.861071 3.127318 4.024520 18 C 4.610466 3.676579 4.517085 3.291295 3.919159 19 O 5.270847 3.507831 4.089224 3.114963 3.441471 20 H 3.958144 2.408070 2.699305 3.364109 4.154636 21 H 3.529004 3.680903 4.578437 3.887522 4.864865 22 O 5.851376 3.238529 3.171808 3.433798 3.513632 23 O 5.273345 4.752489 5.644332 4.192395 4.747691 11 12 13 14 15 11 C 0.000000 12 H 1.064867 0.000000 13 C 1.305099 2.080879 0.000000 14 H 2.069927 2.425449 1.072740 0.000000 15 C 3.245170 3.723432 3.670395 4.425353 0.000000 16 C 3.039364 3.823685 2.916312 3.672590 1.526319 17 C 2.688460 3.323611 2.216505 2.627819 2.354079 18 C 2.643067 2.795230 2.681941 2.887298 2.331637 19 O 3.024480 3.138303 3.519515 4.008628 1.403431 20 H 3.824913 4.717185 3.576045 4.370815 2.265855 21 H 3.246383 3.882604 2.357357 2.440219 3.394921 22 O 4.204118 4.629009 4.776299 5.594485 1.223697 23 O 3.248383 3.070457 3.216527 3.022843 3.469175 16 17 18 19 20 16 C 0.000000 17 C 1.402575 0.000000 18 C 2.346341 1.476634 0.000000 19 O 2.335184 2.312106 1.411165 0.000000 20 H 1.064309 2.244574 3.382939 3.327242 0.000000 21 H 2.240546 1.065205 2.210850 3.303003 2.777436 22 O 2.508987 3.548280 3.483994 2.301056 2.882720 23 O 3.518711 2.432826 1.204823 2.298938 4.527937 21 22 23 21 H 0.000000 22 O 4.563828 0.000000 23 O 2.783748 4.551457 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860154 -0.787389 -0.707209 2 1 0 2.675350 -1.399539 -1.107746 3 1 0 1.072037 -0.826437 -1.410992 4 6 0 2.274706 0.617663 -0.532471 5 1 0 2.387715 1.078997 -1.509543 6 1 0 3.255092 0.683407 -0.055602 7 6 0 1.274655 -1.336003 0.490757 8 1 0 1.335318 -2.400789 0.563155 9 6 0 0.826989 -0.623839 1.521103 10 1 0 0.499119 -1.092312 2.423909 11 6 0 0.734128 0.792769 1.403658 12 1 0 0.188327 1.342663 2.134178 13 6 0 1.285048 1.360885 0.365866 14 1 0 1.233753 2.423920 0.231345 15 6 0 -1.323926 -1.165661 -0.164810 16 6 0 -0.194860 -0.695759 -1.078075 17 6 0 -0.243902 0.705801 -1.099083 18 6 0 -1.327572 1.165580 -0.207617 19 8 0 -1.960803 0.002873 0.280764 20 1 0 0.313258 -1.378974 -1.716656 21 1 0 0.241618 1.397365 -1.747675 22 8 0 -1.790190 -2.278879 0.037127 23 8 0 -1.773270 2.271934 -0.037526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2061001 0.9910002 0.7296658 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 842.5102707939 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.400853504 A.U. after 18 cycles Convg = 0.3517D-08 -V/T = 2.0002 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 -0.061563622 0.094163729 -0.033175614 2 1 -0.006303492 -0.000010516 0.009697711 3 1 -0.114032420 0.114941242 -0.005742951 4 6 -0.036489124 0.002814710 0.000287607 5 1 -0.004206178 -0.005010484 0.002728521 6 1 0.000572567 -0.002762102 0.001425349 7 6 0.021557106 0.014142064 0.050232612 8 1 0.007995609 -0.004045324 0.005555754 9 6 -0.009795490 -0.001559424 0.013360470 10 1 0.005544913 -0.001227878 0.000152472 11 6 0.004407327 0.001389359 0.047948156 12 1 -0.001988536 -0.004944527 0.001031970 13 6 -0.037713507 0.013788562 -0.043268783 14 1 -0.000137121 -0.002695822 0.000384928 15 6 0.049266331 -0.008823755 -0.024341200 16 6 0.078061112 -0.175279809 -0.006999817 17 6 0.057401592 0.015294438 0.010269075 18 6 0.026510064 -0.024297893 -0.024911056 19 8 -0.019566319 0.009564504 0.015386776 20 1 0.081640901 -0.055521753 -0.013119487 21 1 0.006012448 0.001054905 -0.001549434 22 8 -0.056213872 -0.005665423 -0.018145450 23 8 0.009039710 0.024691197 0.012792391 ------------------------------------------------------------------- Cartesian Forces: Max 0.175279809 RMS 0.040207314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091860983 RMS 0.016238115 Search for a local minimum. Step number 3 out of a maximum of 138 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. Linear search step of 1.192 exceeds DXMaxT= 0.505 scaled by 0.847 Quartic linear search produced a step of 1.66762. Iteration 1 RMS(Cart)= 0.18348533 RMS(Int)= 0.03934437 Iteration 2 RMS(Cart)= 0.05561049 RMS(Int)= 0.01901522 Iteration 3 RMS(Cart)= 0.00539396 RMS(Int)= 0.01861097 Iteration 4 RMS(Cart)= 0.00052573 RMS(Int)= 0.01860751 Iteration 5 RMS(Cart)= 0.00004394 RMS(Int)= 0.01860747 Iteration 6 RMS(Cart)= 0.00000654 RMS(Int)= 0.01860747 Iteration 7 RMS(Cart)= 0.00000066 RMS(Int)= 0.01860747 Iteration 1 RMS(Cart)= 0.00284086 RMS(Int)= 0.00124429 Iteration 2 RMS(Cart)= 0.00088215 RMS(Int)= 0.00137800 Iteration 3 RMS(Cart)= 0.00034720 RMS(Int)= 0.00149436 Iteration 4 RMS(Cart)= 0.00014246 RMS(Int)= 0.00155003 Iteration 5 RMS(Cart)= 0.00005884 RMS(Int)= 0.00157420 Iteration 6 RMS(Cart)= 0.00002433 RMS(Int)= 0.00158438 Iteration 7 RMS(Cart)= 0.00001007 RMS(Int)= 0.00158863 Iteration 8 RMS(Cart)= 0.00000417 RMS(Int)= 0.00159039 Iteration 9 RMS(Cart)= 0.00000172 RMS(Int)= 0.00159112 Iteration 10 RMS(Cart)= 0.00000071 RMS(Int)= 0.00159143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06983 -0.00198 -0.00222 0.00000 -0.00222 2.06762 R2 1.99808 0.03380 -0.10453 0.00000 -0.14851 1.84957 R3 2.78794 0.02024 -0.13582 0.00000 -0.13879 2.64916 R4 2.72469 0.05269 -0.15011 0.00000 -0.17196 2.55273 R5 2.48766 0.09186 0.31827 0.00000 0.33878 2.82644 R6 1.86545 0.07944 0.32943 0.00000 0.36790 2.23335 R7 2.05300 -0.00204 -0.02093 0.00000 -0.02093 2.03208 R8 2.06394 -0.00145 -0.02415 0.00000 -0.02415 2.03980 R9 2.88999 0.01567 0.03324 0.00000 0.00703 2.89702 R10 2.02005 0.00520 -0.03968 0.00000 -0.03968 1.98038 R11 2.51355 0.01175 -0.02696 0.00000 -0.01790 2.49565 R12 4.23848 0.07226 0.00000 0.00000 0.00000 4.23848 R13 2.01947 0.00209 -0.04009 0.00000 -0.04009 1.97938 R14 2.69191 0.00288 -0.09216 0.00000 -0.09677 2.59514 R15 2.01231 0.00513 -0.04805 0.00000 -0.04805 1.96425 R16 2.46628 0.04844 -0.08325 0.00000 -0.09656 2.36972 R17 2.02718 0.00152 -0.03175 0.00000 -0.03175 1.99543 R18 4.18859 0.05712 0.00000 0.00000 0.00000 4.18859 R19 2.88432 -0.02128 0.07417 0.00000 0.08216 2.96649 R20 2.65210 -0.01352 0.01937 0.00000 0.00587 2.65797 R21 2.31245 -0.05844 0.05416 0.00000 0.05416 2.36662 R22 2.65048 -0.03980 0.14446 0.00000 0.17231 2.82280 R23 2.01125 0.02569 -0.04811 0.00000 -0.10614 1.90511 R24 2.79043 -0.00016 -0.02980 0.00000 -0.02603 2.76440 R25 2.01295 -0.00244 -0.03579 0.00000 -0.03579 1.97716 R26 2.66671 -0.01712 0.03576 0.00000 0.01758 2.68430 R27 2.27679 -0.02752 0.01450 0.00000 0.01450 2.29129 A1 1.86577 0.01485 0.01847 0.00000 0.02227 1.88803 A2 1.94598 0.00530 0.02883 0.00000 0.01544 1.96142 A3 1.97513 -0.00121 0.04554 0.00000 0.04814 2.02327 A4 1.90017 -0.00547 -0.01278 0.00000 -0.01191 1.88826 A5 1.80935 -0.02169 -0.09305 0.00000 -0.10390 1.70546 A6 1.95851 0.00648 0.00520 0.00000 0.01480 1.97330 A7 2.14760 0.01423 0.16100 0.00000 0.15885 2.30645 A8 2.49761 0.01647 0.07270 0.00000 0.08978 2.58739 A9 1.90406 0.00387 -0.01628 0.00000 -0.01497 1.88909 A10 1.94042 0.00746 0.03224 0.00000 0.03289 1.97331 A11 1.92898 -0.01046 -0.02786 0.00000 -0.03081 1.89817 A12 1.84808 -0.00126 -0.00125 0.00000 -0.00151 1.84657 A13 1.97060 -0.00145 0.03926 0.00000 0.03766 2.00827 A14 1.87041 0.00251 -0.02378 0.00000 -0.01999 1.85043 A15 1.99570 -0.00173 -0.08172 0.00000 -0.06410 1.93160 A16 2.18530 -0.00053 0.08487 0.00000 0.02904 2.21434 A17 1.13325 0.02194 0.14849 0.00000 0.15394 1.28719 A18 2.09435 0.00132 -0.01620 0.00000 -0.01650 2.07785 A19 1.94861 -0.00254 -0.09709 0.00000 -0.09718 1.85143 A20 1.74008 -0.01077 0.14330 0.00000 0.13450 1.87458 A21 2.12111 -0.00123 0.01456 0.00000 0.00782 2.12894 A22 2.08349 -0.00257 -0.02386 0.00000 -0.01043 2.07306 A23 2.07784 0.00366 0.00865 0.00000 0.00198 2.07983 A24 2.08333 0.00017 0.01680 0.00000 0.02151 2.10485 A25 2.06115 0.00275 -0.05342 0.00000 -0.06525 1.99590 A26 2.13777 -0.00319 0.03507 0.00000 0.03844 2.17622 A27 2.12789 0.00365 0.02534 0.00000 0.00203 2.12991 A28 2.02514 -0.00581 -0.05113 0.00000 -0.04997 1.97516 A29 1.48521 0.02327 0.05732 0.00000 0.05747 1.54269 A30 2.10702 0.00062 -0.00163 0.00000 -0.00097 2.10606 A31 1.67671 -0.01533 0.15335 0.00000 0.14632 1.82304 A32 1.74874 0.00003 -0.06030 0.00000 -0.05993 1.68881 A33 1.84348 0.00526 -0.03784 0.00000 -0.02877 1.81472 A34 2.29251 -0.00277 0.02822 0.00000 0.00858 2.30109 A35 2.13194 -0.00084 -0.01316 0.00000 -0.03791 2.09403 A36 1.06788 -0.01271 -0.16017 0.00000 -0.16017 0.90771 A37 2.55470 -0.00494 0.27642 0.00000 0.24930 2.80400 A38 1.70022 -0.00514 -0.09241 0.00000 -0.10211 1.59810 A39 1.54905 0.00578 0.47383 0.00000 0.43410 1.98315 A40 1.89508 0.00158 -0.13130 0.00000 -0.13530 1.75978 A41 1.49436 0.00115 -0.04834 0.00000 -0.03111 1.46325 A42 1.86580 0.00682 -0.02334 0.00000 -0.03422 1.83158 A43 2.11126 -0.00227 -0.02714 0.00000 -0.02870 2.08256 A44 2.27730 -0.00665 0.00796 0.00000 -0.02048 2.25681 A45 1.83518 0.00646 0.01489 0.00000 0.01529 1.85047 A46 1.58599 0.01059 0.37131 0.00000 0.32691 1.91291 A47 1.46675 -0.00973 -0.15241 0.00000 -0.13478 1.33197 A48 1.90473 -0.00526 0.01705 0.00000 0.00724 1.91197 A49 2.26783 0.00191 -0.00076 0.00000 -0.02462 2.24321 A50 2.09433 0.00239 -0.04039 0.00000 -0.03548 2.05886 A51 1.85636 0.00486 -0.02271 0.00000 -0.01406 1.84230 A52 2.26873 0.00262 0.00143 0.00000 -0.01478 2.25395 A53 2.14330 -0.00615 -0.00058 0.00000 -0.01661 2.12670 A54 1.95252 -0.01108 0.06410 0.00000 0.06585 2.01836 D1 2.64645 -0.01061 -0.08713 0.00000 -0.09167 2.55478 D2 1.41972 0.01522 0.03258 0.00000 0.01438 1.43410 D3 -1.53238 0.00125 -0.04924 0.00000 -0.06696 -1.59934 D4 -2.75911 0.02708 0.07048 0.00000 0.03909 -2.72002 D5 0.55547 -0.00536 -0.10215 0.00000 -0.10533 0.45014 D6 -0.67126 0.02047 0.01757 0.00000 0.00072 -0.67054 D7 1.23606 0.00663 0.00528 0.00000 0.00123 1.23729 D8 -0.79567 0.00151 -0.00218 0.00000 -0.00670 -0.80237 D9 -2.87055 0.00038 0.02461 0.00000 0.01783 -2.85272 D10 -0.81817 -0.01132 -0.02638 0.00000 -0.02788 -0.84605 D11 -2.84990 -0.01644 -0.03385 0.00000 -0.03582 -2.88571 D12 1.35840 -0.01758 -0.00705 0.00000 -0.01129 1.34712 D13 -2.81070 0.01471 0.09286 0.00000 0.09598 -2.71472 D14 1.44076 0.00959 0.08539 0.00000 0.08805 1.52881 D15 -0.63413 0.00846 0.11218 0.00000 0.11258 -0.52154 D16 -0.49683 0.00364 0.04465 0.00000 0.04164 -0.45520 D17 2.50980 -0.00427 -0.18490 0.00000 -0.19481 2.31499 D18 -2.30521 -0.00178 0.07134 0.00000 0.07953 -2.22568 D19 1.51789 0.00790 0.03475 0.00000 0.02662 1.54450 D20 -1.75866 -0.00001 -0.19479 0.00000 -0.20983 -1.96849 D21 -0.29049 0.00248 0.06144 0.00000 0.06451 -0.22598 D22 -2.71776 -0.00813 -0.03473 0.00000 -0.03855 -2.75631 D23 0.28887 -0.01603 -0.26428 0.00000 -0.27500 0.01388 D24 1.75705 -0.01355 -0.00805 0.00000 -0.00066 1.75639 D25 -0.38542 -0.00240 0.04395 0.00000 0.04965 -0.33577 D26 -0.89706 0.00601 -0.22766 0.00000 -0.24839 -1.14545 D27 1.48497 0.00258 -0.05968 0.00000 -0.03107 1.45390 D28 0.66741 0.00764 0.15957 0.00000 0.15818 0.82559 D29 -2.70227 0.00020 -0.01539 0.00000 -0.01068 -2.71295 D30 -0.97502 0.01147 -0.05358 0.00000 -0.05079 -1.02581 D31 2.80553 0.00390 0.14626 0.00000 0.14202 2.94755 D32 -0.56415 -0.00354 -0.02870 0.00000 -0.02684 -0.59099 D33 1.16310 0.00773 -0.06688 0.00000 -0.06695 1.09616 D34 -1.44951 0.00313 0.15195 0.00000 0.14813 -1.30138 D35 1.46400 -0.00432 -0.02301 0.00000 -0.02074 1.44327 D36 -3.09193 0.00696 -0.06120 0.00000 -0.06084 3.13041 D37 -3.02609 0.00943 0.19305 0.00000 0.20563 -2.82046 D38 0.15714 0.01325 0.21443 0.00000 0.22050 0.37764 D39 -0.02652 0.00088 -0.04842 0.00000 -0.05128 -0.07779 D40 -3.12647 0.00470 -0.02705 0.00000 -0.03641 3.12031 D41 2.10382 -0.01013 -0.06952 0.00000 -0.08008 2.02374 D42 -0.99613 -0.00631 -0.04814 0.00000 -0.06521 -1.06134 D43 0.25798 -0.00423 -0.07897 0.00000 -0.07255 0.18542 D44 3.12494 -0.00206 -0.12422 0.00000 -0.06277 3.06217 D45 -1.28330 0.00728 0.02668 0.00000 0.01229 -1.27101 D46 1.00983 0.00089 -0.02099 0.00000 -0.03100 0.97882 D47 -1.62169 -0.00906 -0.06579 0.00000 -0.06699 -1.68868 D48 1.24526 -0.00689 -0.11105 0.00000 -0.05720 1.18806 D49 3.12022 0.00245 0.03986 0.00000 0.01786 3.13808 D50 -0.86984 -0.00394 -0.00782 0.00000 -0.02544 -0.89528 D51 2.43017 -0.00246 -0.09062 0.00000 -0.07519 2.35498 D52 -0.98606 -0.00030 -0.13588 0.00000 -0.06540 -1.05146 D53 0.88890 0.00904 0.01503 0.00000 0.00966 0.89856 D54 -3.10116 0.00265 -0.03265 0.00000 -0.03363 -3.13480 D55 2.91395 -0.00299 -0.00784 0.00000 -0.00014 2.91381 D56 -0.18246 0.00373 0.06494 0.00000 0.06890 -0.11356 D57 -0.18704 0.00085 0.01288 0.00000 0.01415 -0.17290 D58 2.99974 0.00757 0.08566 0.00000 0.08319 3.08292 D59 -0.24710 -0.01625 -0.23645 0.00000 -0.23193 -0.47902 D60 3.13310 -0.00767 -0.05009 0.00000 -0.04454 3.08856 D61 1.28864 0.00205 -0.07533 0.00000 -0.06950 1.21915 D62 2.94118 -0.00941 -0.16123 0.00000 -0.15902 2.78217 D63 0.03819 -0.00083 0.02513 0.00000 0.02837 0.06656 D64 -1.80626 0.00889 -0.00012 0.00000 0.00341 -1.80285 D65 1.05168 0.00558 0.01931 0.00000 0.00827 1.05995 D66 2.97334 0.00396 0.12945 0.00000 0.14875 3.12209 D67 -1.21413 0.00560 0.06363 0.00000 0.06346 -1.15068 D68 -1.07128 -0.00031 0.00628 0.00000 -0.01088 -1.08216 D69 0.85039 -0.00193 0.11642 0.00000 0.12959 0.97997 D70 2.94609 -0.00030 0.05060 0.00000 0.04430 2.99039 D71 3.06932 0.00336 -0.02204 0.00000 -0.03466 3.03466 D72 -1.29220 0.00174 0.08810 0.00000 0.10581 -1.18639 D73 0.80350 0.00338 0.02228 0.00000 0.02052 0.82403 D74 2.35173 -0.01337 0.17727 0.00000 0.24589 2.59763 D75 1.90826 -0.00287 -0.00302 0.00000 0.01700 1.92526 D76 0.00487 -0.00689 0.00483 0.00000 0.01439 0.01927 D77 -2.90644 0.00217 0.25661 0.00000 0.23085 -2.67558 D78 -0.97874 -0.00311 -0.03636 0.00000 0.01713 -0.96161 D79 -1.42221 0.00739 -0.21664 0.00000 -0.21177 -1.63398 D80 2.95759 0.00336 -0.20880 0.00000 -0.21438 2.74321 D81 0.04628 0.01242 0.04298 0.00000 0.00209 0.04836 D82 -0.04043 0.01117 -0.04302 0.00000 -0.04023 -0.08066 D83 -3.01477 0.00244 0.14426 0.00000 0.14885 -2.86591 D84 -1.01983 0.01859 0.17104 0.00000 0.16196 -0.85786 D85 -2.70143 0.00609 -0.24281 0.00000 -0.21919 -2.92062 D86 0.63740 0.01171 -0.02366 0.00000 -0.01051 0.62689 D87 0.06278 0.00352 -0.03261 0.00000 -0.02078 0.04200 D88 -1.61883 -0.00898 -0.44646 0.00000 -0.40194 -2.02076 D89 1.72001 -0.00336 -0.22731 0.00000 -0.19326 1.52675 D90 1.71183 0.01289 0.44650 0.00000 0.39405 2.10588 D91 0.03022 0.00039 0.03266 0.00000 0.01290 0.04312 D92 -2.91413 0.00601 0.25181 0.00000 0.22158 -2.69255 D93 -1.69000 0.00375 0.15957 0.00000 0.14586 -1.54414 D94 2.91158 -0.00875 -0.25428 0.00000 -0.23530 2.67628 D95 -0.03277 -0.00313 -0.03513 0.00000 -0.02662 -0.05939 D96 -1.91089 -0.00421 -0.19556 0.00000 -0.20111 -2.11200 D97 1.41445 -0.01180 0.00701 0.00000 -0.01630 1.39815 D98 -0.05432 0.00593 -0.05777 0.00000 -0.03420 -0.08852 D99 -3.01217 -0.00165 0.14481 0.00000 0.15062 -2.86155 D100 2.91289 0.00102 -0.25002 0.00000 -0.21712 2.69577 D101 -0.04495 -0.00657 -0.04745 0.00000 -0.03230 -0.07725 D102 0.05886 -0.01114 0.06322 0.00000 0.05007 0.10893 D103 3.03313 -0.00321 -0.12109 0.00000 -0.11780 2.91532 Item Value Threshold Converged? Maximum Force 0.083537 0.000450 NO RMS Force 0.014448 0.000300 NO Maximum Displacement 0.996273 0.001800 NO RMS Displacement 0.225339 0.001200 NO Predicted change in Energy=-1.372282D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651321 1.361953 0.081381 2 1 0 -1.571634 2.432592 -0.129602 3 1 0 -0.981532 0.893913 -0.457393 4 6 0 -2.913437 0.846152 -0.244600 5 1 0 -3.002498 0.826623 -1.316056 6 1 0 -3.726160 1.463584 0.106674 7 6 0 -1.215520 0.965526 1.296990 8 1 0 -0.491813 1.628260 1.664785 9 6 0 -1.842083 0.166835 2.141738 10 1 0 -1.590249 0.126518 3.157655 11 6 0 -2.807323 -0.681447 1.657333 12 1 0 -3.174267 -1.456170 2.245202 13 6 0 -3.084477 -0.511700 0.446183 14 1 0 -3.778479 -1.141103 -0.040869 15 6 0 0.892034 -1.301299 0.438667 16 6 0 -0.165216 -0.332723 -0.200352 17 6 0 -1.285099 -1.219329 -0.637511 18 6 0 -0.993525 -2.600864 -0.255012 19 8 0 0.318682 -2.576849 0.288373 20 1 0 0.140843 0.546914 -0.586249 21 1 0 -1.984890 -1.058206 -1.398438 22 8 0 2.125539 -1.187404 0.622782 23 8 0 -1.504884 -3.627854 -0.647377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094135 0.000000 3 H 0.978752 1.680238 0.000000 4 C 1.401874 2.080974 1.944175 0.000000 5 H 2.016206 2.456457 2.196846 1.075328 0.000000 6 H 2.077480 2.374191 2.859314 1.079414 1.718594 7 C 1.350845 2.077081 1.771367 2.296448 3.168690 8 H 1.980542 2.243388 2.298419 3.181463 3.978892 9 C 2.389512 3.219593 2.832785 2.702569 3.706511 10 H 3.315644 4.015518 3.745398 3.720758 4.743279 11 C 2.827623 3.797012 3.207389 2.441756 3.339673 12 H 3.865657 4.830176 4.199405 3.401152 4.233582 13 C 2.386963 3.359922 2.685996 1.533036 2.214343 14 H 3.287101 4.201111 3.483920 2.176921 2.469857 15 C 3.699894 4.509382 3.021942 4.422670 4.772263 16 C 2.271521 3.103222 1.495687 2.990723 3.261756 17 C 2.704430 3.698189 2.142520 2.659338 2.756049 18 C 4.031100 5.068098 3.500653 3.945641 4.112111 19 O 4.408845 5.370521 3.780597 4.737889 5.018770 20 H 2.078910 2.587834 1.181837 3.087862 3.239051 21 H 2.856273 3.737164 2.388108 2.412492 2.143570 22 O 4.588791 5.228722 3.892628 5.502634 5.840562 23 O 5.044869 6.082890 4.555916 4.707757 4.746825 6 7 8 9 10 6 H 0.000000 7 C 2.822804 0.000000 8 H 3.593860 1.047970 0.000000 9 C 3.061500 1.320639 2.046088 0.000000 10 H 3.957063 2.075194 2.385466 1.047442 0.000000 11 C 2.801778 2.318665 3.270534 1.373287 2.094050 12 H 3.660990 3.255827 4.128698 2.102276 2.417971 13 C 2.104464 2.529639 3.575798 2.208814 3.161033 14 H 2.609387 3.577222 4.623938 3.197515 4.077472 15 C 5.392820 3.212009 3.464205 3.539953 3.948834 16 C 4.000163 2.242905 2.725960 2.923495 3.676660 17 C 3.702784 2.919029 3.746817 3.155298 4.038281 18 C 4.910992 3.895784 4.671491 3.758273 4.409194 19 O 5.720040 3.989926 4.498262 3.953691 4.380068 20 H 4.034121 2.358293 2.576183 3.393872 4.146110 21 H 3.414206 3.457275 4.339321 3.748861 4.724119 22 O 6.444880 4.031419 3.982997 4.459059 4.686048 23 O 5.605836 4.996342 5.830878 4.721496 5.346108 11 12 13 14 15 11 C 0.000000 12 H 1.039439 0.000000 13 C 1.253999 2.033853 0.000000 14 H 2.009557 2.385469 1.055938 0.000000 15 C 3.943933 4.452231 4.054154 4.697799 0.000000 16 C 3.248590 4.036986 2.995351 3.706020 1.569796 17 C 2.805850 3.454719 2.216505 2.564965 2.429977 18 C 3.260535 3.509563 3.037821 3.151623 2.392780 19 O 3.903654 4.157619 3.983872 4.353906 1.406539 20 H 3.903104 4.797855 3.548136 4.302084 2.242907 21 H 3.186861 3.853454 2.215939 2.250962 3.422096 22 O 5.065512 5.549092 5.256618 5.941381 1.252359 23 O 3.960979 3.983725 3.660792 3.423597 3.512488 16 17 18 19 20 16 C 0.000000 17 C 1.493760 0.000000 18 C 2.415273 1.462859 0.000000 19 O 2.347149 2.296135 1.420469 0.000000 20 H 1.008142 2.270585 3.362293 3.248767 0.000000 21 H 2.296290 1.046268 2.161023 3.233891 2.784744 22 O 2.579842 3.636181 3.535103 2.303718 2.899764 23 O 3.585028 2.418552 1.212496 2.303396 4.487855 21 22 23 21 H 0.000000 22 O 4.582319 0.000000 23 O 2.719851 4.555115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.849422 -0.946934 -0.848367 2 1 0 2.507332 -1.649637 -1.368458 3 1 0 0.971358 -0.974257 -1.279890 4 6 0 2.324196 0.370866 -0.905336 5 1 0 2.208618 0.726912 -1.913405 6 1 0 3.377744 0.450663 -0.684422 7 6 0 1.454320 -1.313969 0.390165 8 1 0 1.465560 -2.357294 0.488076 9 6 0 1.466283 -0.567446 1.479499 10 1 0 1.417598 -0.985153 2.438814 11 6 0 1.477067 0.799133 1.344360 12 1 0 1.284440 1.413076 2.160695 13 6 0 1.603738 1.201041 0.163285 14 1 0 1.576620 2.232652 -0.060429 15 6 0 -1.733584 -1.098554 0.061741 16 6 0 -0.415932 -0.816550 -0.743571 17 6 0 -0.316265 0.672405 -0.809867 18 6 0 -1.424622 1.270759 -0.065908 19 8 0 -2.243854 0.182782 0.337698 20 1 0 -0.076553 -1.508867 -1.393087 21 1 0 0.169558 1.261849 -1.524855 22 8 0 -2.490155 -2.095694 0.103174 23 8 0 -1.842243 2.408605 -0.098253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542793 0.7764696 0.6034468 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4213392678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.381474282 A.U. after 18 cycles Convg = 0.5553D-08 -V/T = 1.9995 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 -0.048630860 0.120702538 -0.066417910 2 1 -0.002373518 -0.001547172 0.009395124 3 1 -0.014489241 0.043659255 -0.076658645 4 6 -0.076651559 -0.021595993 -0.015628731 5 1 -0.010288495 -0.011098286 -0.006086234 6 1 -0.005926792 0.002938940 0.004530622 7 6 0.062237298 0.017640658 0.117547222 8 1 0.024979394 0.002546836 0.018844121 9 6 0.001934596 -0.000464462 0.040310689 10 1 0.014048652 -0.002634142 0.017530173 11 6 0.029389854 -0.009609239 0.105567221 12 1 -0.010100540 -0.021590485 0.012500928 13 6 -0.063251844 0.006253738 -0.158531173 14 1 -0.011371701 -0.011532976 -0.005639701 15 6 0.056365974 -0.005319839 -0.060463715 16 6 0.000527553 -0.192773447 0.031456057 17 6 0.072502516 0.058231025 0.037939652 18 6 0.038718716 -0.018059793 -0.041077216 19 8 -0.012843744 -0.008731748 0.033271212 20 1 0.049310011 0.016940202 -0.018743446 21 1 -0.001050107 0.003978070 -0.015795311 22 8 -0.100931254 0.001178163 0.005025194 23 8 0.007895090 0.030888155 0.031123866 ------------------------------------------------------------------- Cartesian Forces: Max 0.192773447 RMS 0.050399192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.151226373 RMS 0.024115183 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00914 0.01198 0.01241 0.01309 0.01539 Eigenvalues --- 0.01596 0.02024 0.02213 0.02430 0.02594 Eigenvalues --- 0.02706 0.03060 0.03475 0.03753 0.04013 Eigenvalues --- 0.04103 0.04656 0.04885 0.05315 0.05908 Eigenvalues --- 0.06142 0.06638 0.06734 0.07492 0.07625 Eigenvalues --- 0.07792 0.08959 0.09185 0.10698 0.12083 Eigenvalues --- 0.12990 0.15806 0.15893 0.15986 0.17193 Eigenvalues --- 0.20727 0.22520 0.23012 0.24733 0.26151 Eigenvalues --- 0.26596 0.28390 0.30261 0.31568 0.32260 Eigenvalues --- 0.33269 0.34002 0.34086 0.34292 0.35062 Eigenvalues --- 0.35067 0.35075 0.35624 0.36375 0.39182 Eigenvalues --- 0.45475 0.48131 0.49493 0.61396 1.05722 Eigenvalues --- 1.058841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20930828D-01 EMin= 9.14489438D-03 Quartic linear search produced a step of -0.60136. Iteration 1 RMS(Cart)= 0.14817607 RMS(Int)= 0.01365851 Iteration 2 RMS(Cart)= 0.01977232 RMS(Int)= 0.00454732 Iteration 3 RMS(Cart)= 0.00022261 RMS(Int)= 0.00454178 Iteration 4 RMS(Cart)= 0.00000250 RMS(Int)= 0.00454178 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00454178 Iteration 1 RMS(Cart)= 0.00100310 RMS(Int)= 0.00046492 Iteration 2 RMS(Cart)= 0.00033820 RMS(Int)= 0.00051575 Iteration 3 RMS(Cart)= 0.00012925 RMS(Int)= 0.00055842 Iteration 4 RMS(Cart)= 0.00005053 RMS(Int)= 0.00057778 Iteration 5 RMS(Cart)= 0.00001984 RMS(Int)= 0.00058575 Iteration 6 RMS(Cart)= 0.00000780 RMS(Int)= 0.00058893 Iteration 7 RMS(Cart)= 0.00000307 RMS(Int)= 0.00059019 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00059068 Iteration 9 RMS(Cart)= 0.00000047 RMS(Int)= 0.00059088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06762 -0.00350 0.00133 -0.00519 -0.00385 2.06376 R2 1.84957 0.06359 0.08931 0.07911 0.18223 2.03181 R3 2.64916 0.08141 0.08346 0.09388 0.18140 2.83056 R4 2.55273 0.13182 0.10341 0.16329 0.27328 2.82601 R5 2.82644 0.06183 -0.20373 0.24166 0.03302 2.85946 R6 2.23335 0.03900 -0.22124 0.19264 -0.03789 2.19546 R7 2.03208 0.00712 0.01258 0.00000 0.01259 2.04466 R8 2.03980 0.00762 0.01452 0.00116 0.01568 2.05547 R9 2.89702 0.00903 -0.00423 0.02420 0.02696 2.92398 R10 1.98038 0.02547 0.02386 0.02074 0.04460 2.02498 R11 2.49565 0.04282 0.01076 0.02900 0.03663 2.53228 R12 4.23848 0.06207 0.00000 0.00000 -0.00001 4.23847 R13 1.97938 0.02048 0.02411 0.01312 0.03723 2.01661 R14 2.59514 0.04390 0.05820 0.03578 0.09227 2.68740 R15 1.96425 0.02673 0.02890 0.02103 0.04993 2.01418 R16 2.36972 0.15123 0.05807 0.11232 0.17139 2.54110 R17 1.99543 0.01695 0.01909 0.01056 0.02966 2.02509 R18 4.18859 0.03131 0.00000 0.00000 0.00000 4.18859 R19 2.96649 -0.03249 -0.04941 -0.05015 -0.10185 2.86463 R20 2.65797 -0.02304 -0.00353 -0.02570 -0.02383 2.63414 R21 2.36662 -0.09857 -0.03257 -0.05620 -0.08878 2.27784 R22 2.82280 -0.05809 -0.10362 -0.07151 -0.18415 2.63865 R23 1.90511 0.05747 0.06383 0.03446 0.11202 2.01713 R24 2.76440 0.00960 0.01565 0.00360 0.01741 2.78182 R25 1.97716 0.01280 0.02152 0.00191 0.02343 2.00059 R26 2.68430 -0.02952 -0.01057 -0.03313 -0.03817 2.64613 R27 2.29129 -0.03956 -0.00872 -0.02538 -0.03410 2.25719 A1 1.88803 0.01357 -0.01339 0.06167 0.04494 1.93297 A2 1.96142 0.00644 -0.00928 0.03036 0.02557 1.98699 A3 2.02327 -0.00606 -0.02895 0.00123 -0.02799 1.99528 A4 1.88826 -0.01123 0.00716 -0.01453 -0.00995 1.87831 A5 1.70546 -0.01838 0.06248 -0.11379 -0.04470 1.66075 A6 1.97330 0.01180 -0.00890 0.01788 0.00544 1.97874 A7 2.30645 -0.01549 -0.09553 0.00470 -0.08600 2.22045 A8 2.58739 -0.01052 -0.05399 0.02147 -0.02973 2.55766 A9 1.88909 0.00878 0.00900 0.02181 0.02974 1.91883 A10 1.97331 0.00776 -0.01978 0.02325 0.00336 1.97667 A11 1.89817 -0.01219 0.01853 -0.02839 -0.00878 1.88939 A12 1.84657 -0.00193 0.00091 0.00050 0.00143 1.84800 A13 2.00827 -0.00929 -0.02265 -0.02135 -0.04291 1.96536 A14 1.85043 0.00738 0.01202 0.00558 0.01601 1.86643 A15 1.93160 0.01166 0.03855 0.01198 0.04656 1.97816 A16 2.21434 -0.00565 -0.01746 -0.02043 -0.02073 2.19361 A17 1.28719 0.00296 -0.09257 0.10343 0.00374 1.29093 A18 2.07785 -0.00461 0.00992 -0.00688 0.00165 2.07950 A19 1.85143 0.00981 0.05844 -0.01111 0.04877 1.90019 A20 1.87458 -0.01263 -0.08088 -0.03925 -0.11974 1.75484 A21 2.12894 -0.00023 -0.00470 -0.00476 -0.00855 2.12039 A22 2.07306 -0.01051 0.00627 -0.01450 -0.00981 2.06326 A23 2.07983 0.01028 -0.00119 0.01809 0.01738 2.09720 A24 2.10485 -0.00351 -0.01294 -0.00435 -0.01845 2.08640 A25 1.99590 0.01034 0.03924 0.01706 0.06022 2.05611 A26 2.17622 -0.00776 -0.02312 -0.01730 -0.04179 2.13442 A27 2.12991 0.00214 -0.00122 -0.00165 0.00500 2.13491 A28 1.97516 -0.00721 0.03005 -0.01346 0.01613 1.99129 A29 1.54269 0.02379 -0.03456 0.09284 0.05712 1.59981 A30 2.10606 0.00519 0.00058 0.00136 0.00067 2.10673 A31 1.82304 -0.03479 -0.08799 -0.06233 -0.14712 1.67592 A32 1.68881 0.01322 0.03604 0.01027 0.04371 1.73252 A33 1.81472 0.02327 0.01730 0.03380 0.04332 1.85804 A34 2.30109 -0.00843 -0.00516 -0.00500 -0.01042 2.29067 A35 2.09403 -0.00907 0.02280 -0.00029 0.02402 2.11804 A36 0.90771 0.02691 0.09632 0.00485 0.09727 1.00498 A37 2.80400 0.00004 -0.14992 0.01115 -0.13670 2.66730 A38 1.59810 -0.00118 0.06141 -0.01448 0.04623 1.64433 A39 1.98315 -0.02841 -0.26105 -0.00178 -0.25470 1.72845 A40 1.75978 0.01737 0.08137 0.01140 0.09597 1.85574 A41 1.46325 0.00703 0.01871 0.00996 0.02689 1.49014 A42 1.83158 0.00240 0.02058 0.00431 0.02992 1.86150 A43 2.08256 0.00493 0.01726 0.00957 0.02742 2.10998 A44 2.25681 -0.00777 0.01232 -0.02650 -0.01143 2.24538 A45 1.85047 0.02185 -0.00919 0.02981 0.02112 1.87159 A46 1.91291 -0.00972 -0.19659 0.01222 -0.17300 1.73991 A47 1.33197 -0.00951 0.08105 -0.01647 0.06030 1.39228 A48 1.91197 -0.01083 -0.00435 -0.01388 -0.01535 1.89662 A49 2.24321 0.00538 0.01480 -0.00191 0.01518 2.25839 A50 2.05886 0.00498 0.02133 0.00644 0.02890 2.08775 A51 1.84230 0.01707 0.00845 0.02742 0.02773 1.87003 A52 2.25395 0.00322 0.00889 0.01408 0.02221 2.27616 A53 2.12670 -0.01394 0.00999 -0.01208 -0.00268 2.12401 A54 2.01836 -0.03022 -0.03960 -0.04305 -0.08049 1.93788 D1 2.55478 -0.00625 0.05513 -0.04576 0.00982 2.56460 D2 1.43410 0.00295 -0.00865 0.05349 0.04912 1.48322 D3 -1.59934 0.00292 0.04027 0.01885 0.06286 -1.53648 D4 -2.72002 0.01212 -0.02351 0.11809 0.10216 -2.61786 D5 0.45014 0.00419 0.06334 -0.01628 0.04712 0.49726 D6 -0.67054 0.01339 -0.00044 0.08296 0.08642 -0.58412 D7 1.23729 0.00601 -0.00074 0.02930 0.02930 1.26660 D8 -0.80237 -0.00180 0.00403 0.00102 0.00574 -0.79662 D9 -2.85272 -0.00767 -0.01072 -0.00133 -0.01041 -2.86313 D10 -0.84605 -0.00737 0.01677 -0.05617 -0.03671 -0.88277 D11 -2.88571 -0.01518 0.02154 -0.08445 -0.06027 -2.94599 D12 1.34712 -0.02105 0.00679 -0.08679 -0.07642 1.27069 D13 -2.71472 0.01497 -0.05772 0.07823 0.01885 -2.69587 D14 1.52881 0.00716 -0.05295 0.04995 -0.00471 1.52410 D15 -0.52154 0.00129 -0.06770 0.04761 -0.02086 -0.54241 D16 -0.45520 -0.00028 -0.02504 0.01007 -0.01549 -0.47069 D17 2.31499 0.00351 0.11715 -0.03628 0.08289 2.39788 D18 -2.22568 -0.00938 -0.04782 -0.00887 -0.06080 -2.28648 D19 1.54450 0.00242 -0.01601 0.01494 0.00138 1.54588 D20 -1.96849 0.00621 0.12618 -0.03141 0.09976 -1.86873 D21 -0.22598 -0.00668 -0.03879 -0.00400 -0.04392 -0.26990 D22 -2.75631 -0.01604 0.02318 -0.05520 -0.03111 -2.78742 D23 0.01388 -0.01225 0.16537 -0.10155 0.06728 0.08115 D24 1.75639 -0.02514 0.00040 -0.07414 -0.07641 1.67998 D25 -0.33577 -0.00947 -0.02986 -0.01462 -0.04890 -0.38467 D26 -1.14545 0.00253 0.14937 0.01359 0.16880 -0.97665 D27 1.45390 0.00973 0.01868 0.01072 0.02345 1.47735 D28 0.82559 -0.00054 -0.09512 0.03434 -0.05970 0.76589 D29 -2.71295 0.00082 0.00642 -0.00156 0.00358 -2.70937 D30 -1.02581 0.02522 0.03054 0.04902 0.07783 -0.94798 D31 2.94755 -0.00473 -0.08541 0.02653 -0.05656 2.89099 D32 -0.59099 -0.00337 0.01614 -0.00937 0.00672 -0.58427 D33 1.09616 0.02103 0.04026 0.04120 0.08096 1.17712 D34 -1.30138 -0.00735 -0.08908 0.01903 -0.06809 -1.36947 D35 1.44327 -0.00599 0.01247 -0.01688 -0.00481 1.43846 D36 3.13041 0.01840 0.03659 0.03370 0.06943 -3.08334 D37 -2.82046 -0.00663 -0.12366 0.04073 -0.08549 -2.90595 D38 0.37764 0.00245 -0.13260 0.06452 -0.06865 0.30899 D39 -0.07779 0.00041 0.03084 -0.00592 0.02603 -0.05177 D40 3.12031 0.00949 0.02190 0.01787 0.04286 -3.12002 D41 2.02374 -0.00013 0.04816 -0.05800 -0.00344 2.02030 D42 -1.06134 0.00895 0.03922 -0.03421 0.01340 -1.04795 D43 0.18542 0.00432 0.04363 -0.00257 0.04002 0.22544 D44 3.06217 0.01083 0.03775 0.01355 0.04386 3.10603 D45 -1.27101 0.01230 -0.00739 0.02409 0.02113 -1.24988 D46 0.97882 0.00578 0.01864 -0.00113 0.02270 1.00152 D47 -1.68868 -0.00658 0.04028 -0.03950 -0.00083 -1.68951 D48 1.18806 -0.00008 0.03440 -0.02338 0.00302 1.19108 D49 3.13808 0.00140 -0.01074 -0.01284 -0.01971 3.11836 D50 -0.89528 -0.00512 0.01530 -0.03806 -0.01814 -0.91342 D51 2.35498 0.00064 0.04521 -0.00003 0.04031 2.39529 D52 -1.05146 0.00714 0.03933 0.01609 0.04415 -1.00730 D53 0.89856 0.00862 -0.00581 0.02663 0.02142 0.91998 D54 -3.13480 0.00210 0.02023 0.00140 0.02299 -3.11181 D55 2.91381 -0.00991 0.00008 -0.02244 -0.02268 2.89113 D56 -0.11356 -0.00086 -0.04143 0.02069 -0.01976 -0.13332 D57 -0.17290 -0.00077 -0.00851 0.00139 -0.00523 -0.17813 D58 3.08292 0.00829 -0.05002 0.04452 -0.00232 3.08060 D59 -0.47902 -0.01472 0.13947 -0.08681 0.05243 -0.42659 D60 3.08856 -0.01339 0.02679 -0.04497 -0.01840 3.07016 D61 1.21915 -0.00788 0.04179 -0.01478 0.02651 1.24566 D62 2.78217 -0.00563 0.09563 -0.04277 0.05341 2.83558 D63 0.06656 -0.00430 -0.01706 -0.00092 -0.01742 0.04914 D64 -1.80285 0.00121 -0.00205 0.02927 0.02749 -1.77536 D65 1.05995 0.00985 -0.00498 0.01546 0.00960 1.06955 D66 3.12209 0.00423 -0.08945 0.02201 -0.07790 3.04419 D67 -1.15068 0.00787 -0.03816 0.02305 -0.01838 -1.16905 D68 -1.08216 0.00536 0.00654 -0.00135 0.00938 -1.07278 D69 0.97997 -0.00026 -0.07793 0.00520 -0.07812 0.90185 D70 2.99039 0.00338 -0.02664 0.00624 -0.01860 2.97180 D71 3.03466 0.00563 0.02084 0.01297 0.03750 3.07216 D72 -1.18639 0.00002 -0.06363 0.01952 -0.05000 -1.23639 D73 0.82403 0.00366 -0.01234 0.02056 0.00953 0.83355 D74 2.59763 -0.00173 -0.14787 -0.04677 -0.21288 2.38475 D75 1.92526 0.00053 -0.01023 -0.02778 -0.03770 1.88756 D76 0.01927 -0.00885 -0.00865 -0.04279 -0.05438 -0.03511 D77 -2.67558 -0.00563 -0.13883 -0.01158 -0.14920 -2.82478 D78 -0.96161 0.01371 -0.01030 0.03280 0.00768 -0.95393 D79 -1.63398 0.01597 0.12735 0.05179 0.18286 -1.45112 D80 2.74321 0.00658 0.12892 0.03678 0.16618 2.90939 D81 0.04836 0.00981 -0.00125 0.06799 0.07135 0.11972 D82 -0.08066 0.01690 0.02419 0.08167 0.10335 0.02269 D83 -2.86591 0.00481 -0.08952 0.01653 -0.07971 -2.94562 D84 -0.85786 -0.00755 -0.09740 0.01507 -0.07663 -0.93449 D85 -2.92062 -0.00265 0.13181 -0.00879 0.12026 -2.80036 D86 0.62689 -0.00178 0.00632 0.01638 0.02360 0.65049 D87 0.04200 0.01774 0.01250 0.01549 0.02557 0.06757 D88 -2.02076 0.02263 0.24171 -0.00837 0.22246 -1.79830 D89 1.52675 0.02350 0.11622 0.01680 0.12580 1.65255 D90 2.10588 -0.00549 -0.23697 0.01972 -0.20616 1.89973 D91 0.04312 -0.00060 -0.00776 -0.00414 -0.00927 0.03386 D92 -2.69255 0.00027 -0.13325 0.02103 -0.10593 -2.79848 D93 -1.54414 -0.00416 -0.08771 -0.00151 -0.08618 -1.63032 D94 2.67628 0.00074 0.14150 -0.02536 0.11071 2.78699 D95 -0.05939 0.00161 0.01601 -0.00019 0.01404 -0.04535 D96 -2.11200 -0.00619 0.12094 0.01267 0.13593 -1.97608 D97 1.39815 -0.02235 0.00980 -0.07147 -0.05854 1.33962 D98 -0.08852 0.00844 0.02056 0.04761 0.06757 -0.02095 D99 -2.86155 -0.00773 -0.09058 -0.03653 -0.12689 -2.98844 D100 2.69577 0.00829 0.13057 0.02390 0.15091 2.84668 D101 -0.07725 -0.00787 0.01942 -0.06023 -0.04356 -0.12081 D102 0.10893 -0.01777 -0.03011 -0.08585 -0.11131 -0.00237 D103 2.91532 0.00074 0.07084 -0.00336 0.06826 2.98358 Item Value Threshold Converged? Maximum Force 0.148516 0.000450 NO RMS Force 0.023508 0.000300 NO Maximum Displacement 0.686784 0.001800 NO RMS Displacement 0.159247 0.001200 NO Predicted change in Energy=-1.000580D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654333 1.446226 0.022682 2 1 0 -1.586350 2.527251 -0.116734 3 1 0 -0.944249 0.936029 -0.603019 4 6 0 -3.009217 0.881253 -0.275152 5 1 0 -3.184159 0.885344 -1.342897 6 1 0 -3.820841 1.458800 0.161676 7 6 0 -1.076314 0.953813 1.311020 8 1 0 -0.302156 1.585645 1.697978 9 6 0 -1.624443 0.028767 2.110715 10 1 0 -1.275603 -0.123546 3.107663 11 6 0 -2.631416 -0.816817 1.569053 12 1 0 -2.918117 -1.697329 2.096840 13 6 0 -3.087076 -0.538583 0.334890 14 1 0 -3.797538 -1.182158 -0.144121 15 6 0 0.687721 -1.219675 0.562495 16 6 0 -0.212182 -0.351914 -0.294895 17 6 0 -1.253242 -1.170180 -0.737975 18 6 0 -1.077068 -2.512003 -0.158774 19 8 0 0.094592 -2.480316 0.607367 20 1 0 0.148018 0.558124 -0.720885 21 1 0 -1.912339 -1.035551 -1.555435 22 8 0 1.800933 -1.034838 0.986213 23 8 0 -1.651933 -3.534421 -0.384400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092095 0.000000 3 H 1.075185 1.783467 0.000000 4 C 1.497868 2.181503 2.091552 0.000000 5 H 2.125973 2.598524 2.359488 1.081990 0.000000 6 H 2.170998 2.492399 3.022057 1.087710 1.731461 7 C 1.495458 2.185023 1.918673 2.501464 3.389834 8 H 2.157415 2.414323 2.475656 3.423096 4.247739 9 C 2.523880 3.347447 2.941113 2.887334 3.885084 10 H 3.482058 4.185692 3.873197 3.931726 4.946507 11 C 2.909866 3.888037 3.261426 2.535206 3.417943 12 H 3.972559 4.951827 4.256756 3.504816 4.309614 13 C 2.467731 3.443179 2.765115 1.547303 2.202717 14 H 3.395520 4.318543 3.583094 2.212755 2.467360 15 C 3.589380 4.435335 2.944284 4.333925 4.801362 16 C 2.326793 3.195258 1.513163 3.056877 3.385523 17 C 2.754098 3.764027 2.133028 2.739714 2.884363 18 C 4.004216 5.065098 3.479069 3.906525 4.169406 19 O 4.338010 5.331567 3.770363 4.659679 5.087376 20 H 2.142449 2.692673 1.161789 3.204875 3.405492 21 H 2.952328 3.856124 2.394039 2.552725 2.313555 22 O 4.361529 5.037723 3.734435 5.329164 5.827778 23 O 4.997257 6.067933 4.531395 4.620859 4.775014 6 7 8 9 10 6 H 0.000000 7 C 3.018019 0.000000 8 H 3.841544 1.071573 0.000000 9 C 3.266178 1.340025 2.083906 0.000000 10 H 4.202487 2.104362 2.419947 1.067142 0.000000 11 C 2.928118 2.370665 3.348716 1.422113 2.164757 12 H 3.810633 3.322395 4.216665 2.157126 2.489259 13 C 2.134937 2.687609 3.758475 2.369544 3.337958 14 H 2.658705 3.752981 4.824081 3.357524 4.249107 15 C 5.259470 2.897613 3.184180 3.049868 3.396177 16 C 4.063197 2.242903 2.780967 2.815379 3.572172 17 C 3.783315 2.956523 3.799079 3.112925 3.985583 18 C 4.837175 3.764595 4.564947 3.450466 4.051389 19 O 5.571884 3.695861 4.228342 3.392732 3.699091 20 H 4.164370 2.405036 2.666337 3.382277 4.141153 21 H 3.579475 3.587907 4.477506 3.828357 4.793920 22 O 6.205033 3.512660 3.434607 3.758851 3.846567 23 O 5.471254 4.832187 5.689752 4.350019 4.895937 11 12 13 14 15 11 C 0.000000 12 H 1.065861 0.000000 13 C 1.344693 2.115587 0.000000 14 H 2.104348 2.461847 1.071632 0.000000 15 C 3.491723 3.947714 3.842497 4.540734 0.000000 16 C 3.089196 3.853911 2.948982 3.683316 1.515899 17 C 2.710462 3.329546 2.216506 2.612709 2.336880 18 C 2.876637 3.023401 2.859760 3.028145 2.303220 19 O 3.335144 3.450799 3.737323 4.171166 1.393926 20 H 3.854807 4.735803 3.575369 4.350707 2.258077 21 H 3.213619 3.845603 2.280420 2.359508 3.358548 22 O 4.475819 4.893039 4.956120 5.713339 1.205381 23 O 3.487225 3.336867 3.398832 3.192882 3.424711 16 17 18 19 20 16 C 0.000000 17 C 1.396311 0.000000 18 C 2.330781 1.472074 0.000000 19 O 2.332012 2.311505 1.400272 0.000000 20 H 1.067418 2.225053 3.352982 3.316508 0.000000 21 H 2.224153 1.058667 2.197329 3.285244 2.735206 22 O 2.481986 3.509861 3.431603 2.268156 2.860741 23 O 3.494173 2.423552 1.194452 2.268279 4.483523 21 22 23 21 H 0.000000 22 O 4.499819 0.000000 23 O 2.771910 4.477587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.990124 -0.892971 -0.751917 2 1 0 2.753140 -1.574687 -1.133680 3 1 0 1.118676 -0.905481 -1.381556 4 6 0 2.448959 0.528569 -0.640988 5 1 0 2.533028 0.967160 -1.626519 6 1 0 3.431867 0.628310 -0.185954 7 6 0 1.280561 -1.384381 0.469324 8 1 0 1.257554 -2.452971 0.545842 9 6 0 0.972398 -0.646286 1.544460 10 1 0 0.660072 -1.097710 2.459588 11 6 0 0.983256 0.769740 1.413475 12 1 0 0.527529 1.370692 2.166621 13 6 0 1.452981 1.289966 0.265902 14 1 0 1.422229 2.346814 0.091196 15 6 0 -1.539258 -1.088256 -0.128245 16 6 0 -0.321674 -0.724308 -0.954670 17 6 0 -0.264657 0.670377 -0.990573 18 6 0 -1.370426 1.208157 -0.181209 19 8 0 -2.094182 0.113765 0.307917 20 1 0 0.111071 -1.426889 -1.631791 21 1 0 0.244621 1.304814 -1.667995 22 8 0 -2.120416 -2.134891 0.012300 23 8 0 -1.767071 2.328165 -0.058854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2342702 0.8739307 0.6670804 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6804932108 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.500867335 A.U. after 17 cycles Convg = 0.5933D-08 -V/T = 2.0012 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 -0.007884591 0.028328414 -0.021330992 2 1 -0.004173105 -0.004801941 0.008408349 3 1 -0.073963690 0.085804668 -0.019715415 4 6 -0.013565952 -0.009364467 0.011993822 5 1 -0.000951990 -0.005517035 -0.000682574 6 1 0.001730462 -0.000113413 0.003420693 7 6 0.007625331 0.025120497 0.024610886 8 1 0.007574288 -0.004469959 0.001934463 9 6 -0.019332625 -0.007364298 0.003077537 10 1 0.005891197 -0.003849112 0.000861978 11 6 0.005732636 0.013750550 0.013595733 12 1 -0.002529548 -0.004839271 -0.000280364 13 6 -0.020906525 0.006634079 -0.018106447 14 1 -0.001324128 -0.005228476 0.002901453 15 6 0.028310894 -0.003626385 -0.029860840 16 6 0.041378761 -0.104441397 0.006351602 17 6 0.035917595 0.023206704 0.012687211 18 6 0.021492157 -0.015613834 -0.014908909 19 8 -0.016825566 0.006614963 0.012911661 20 1 0.036505620 -0.032972390 0.000728950 21 1 0.003371281 0.001010678 -0.007437047 22 8 -0.029760705 0.003556188 0.000643508 23 8 -0.004311799 0.008175238 0.008194741 ------------------------------------------------------------------- Cartesian Forces: Max 0.104441397 RMS 0.023950116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051125790 RMS 0.008141116 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -1.00D-01 DEPred=-1.00D-01 R= 1.00D+00 SS= 1.41D+00 RLast= 9.81D-01 DXNew= 8.4853D-01 2.9427D+00 Trust test= 1.00D+00 RLast= 9.81D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00965 0.01095 0.01129 0.01313 0.01382 Eigenvalues --- 0.01684 0.02014 0.02420 0.02555 0.02778 Eigenvalues --- 0.02964 0.03240 0.03555 0.03775 0.03933 Eigenvalues --- 0.04158 0.04735 0.05260 0.05434 0.05771 Eigenvalues --- 0.06551 0.06856 0.07203 0.07623 0.07730 Eigenvalues --- 0.07949 0.08934 0.09896 0.11172 0.11725 Eigenvalues --- 0.13540 0.15253 0.15899 0.15961 0.16836 Eigenvalues --- 0.20101 0.24336 0.24512 0.25167 0.26104 Eigenvalues --- 0.26765 0.28559 0.29786 0.31276 0.32292 Eigenvalues --- 0.33272 0.34031 0.34151 0.34341 0.35064 Eigenvalues --- 0.35069 0.35076 0.35680 0.36500 0.39745 Eigenvalues --- 0.45261 0.46866 0.50523 0.61610 1.03771 Eigenvalues --- 1.059451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58138976D-02 EMin= 9.64948327D-03 Quartic linear search produced a step of 0.94418. Iteration 1 RMS(Cart)= 0.06491061 RMS(Int)= 0.02325364 Iteration 2 RMS(Cart)= 0.01779223 RMS(Int)= 0.00738149 Iteration 3 RMS(Cart)= 0.00038501 RMS(Int)= 0.00736796 Iteration 4 RMS(Cart)= 0.00000672 RMS(Int)= 0.00736795 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00736795 Iteration 1 RMS(Cart)= 0.00032703 RMS(Int)= 0.00010869 Iteration 2 RMS(Cart)= 0.00007625 RMS(Int)= 0.00011890 Iteration 3 RMS(Cart)= 0.00002543 RMS(Int)= 0.00012635 Iteration 4 RMS(Cart)= 0.00000940 RMS(Int)= 0.00012950 Iteration 5 RMS(Cart)= 0.00000354 RMS(Int)= 0.00013073 Iteration 6 RMS(Cart)= 0.00000134 RMS(Int)= 0.00013121 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.00013139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06376 -0.00609 -0.00573 -0.02634 -0.03207 2.03169 R2 2.03181 0.00517 0.03184 -0.06171 -0.02893 2.00288 R3 2.83056 0.00949 0.04024 0.01303 0.05429 2.88485 R4 2.82601 0.02261 0.09566 0.00183 0.09989 2.92589 R5 2.85946 0.05113 0.35105 0.11466 0.47961 3.33907 R6 2.19546 0.04505 0.31159 0.06402 0.40045 2.59592 R7 2.04466 0.00081 -0.00787 0.00762 -0.00025 2.04441 R8 2.05547 0.00002 -0.00800 0.00240 -0.00560 2.04988 R9 2.92398 -0.00149 0.03209 -0.04766 -0.02199 2.90199 R10 2.02498 0.00353 0.00465 0.00489 0.00954 2.03452 R11 2.53228 0.01224 0.01769 0.02481 0.04614 2.57842 R12 4.23847 0.03124 0.00000 0.00000 0.00000 4.23847 R13 2.01661 0.00328 -0.00270 0.01019 0.00749 2.02410 R14 2.68740 -0.00458 -0.00425 -0.03441 -0.03874 2.64866 R15 2.01418 0.00454 0.00177 0.00971 0.01148 2.02567 R16 2.54110 0.01064 0.07065 -0.04033 0.02671 2.56781 R17 2.02509 0.00272 -0.00198 0.00894 0.00696 2.03206 R18 4.18859 0.02791 0.00000 0.00000 0.00000 4.18859 R19 2.86463 -0.01645 -0.01859 -0.04015 -0.05599 2.80864 R20 2.63414 -0.00314 -0.01696 0.01565 -0.00811 2.62603 R21 2.27784 -0.02671 -0.03268 -0.00172 -0.03440 2.24344 R22 2.63865 -0.02690 -0.01118 -0.03961 -0.04564 2.59301 R23 2.01713 0.01414 0.00555 -0.00802 -0.04249 1.97464 R24 2.78182 0.00438 -0.00814 0.02098 0.01480 2.79662 R25 2.00059 0.00377 -0.01166 0.02187 0.01021 2.01080 R26 2.64613 -0.01003 -0.01944 -0.00218 -0.02678 2.61935 R27 2.25719 -0.00647 -0.01850 0.00954 -0.00896 2.24823 A1 1.93297 0.00499 0.06345 0.01219 0.07052 2.00349 A2 1.98699 0.00632 0.03872 0.02497 0.06072 2.04772 A3 1.99528 -0.00213 0.01903 -0.03564 -0.01348 1.98180 A4 1.87831 -0.00395 -0.02064 -0.00755 -0.03350 1.84481 A5 1.66075 -0.00347 -0.14031 0.05948 -0.07531 1.58544 A6 1.97874 -0.00330 0.01910 -0.04492 -0.03445 1.94429 A7 2.22045 0.00190 0.06878 -0.06123 -0.00097 2.21947 A8 2.55766 0.00141 0.05670 -0.07350 -0.02519 2.53247 A9 1.91883 -0.00082 0.01394 -0.01404 0.00115 1.91998 A10 1.97667 0.00154 0.03422 -0.02223 0.00956 1.98623 A11 1.88939 0.00157 -0.03738 0.05193 0.01496 1.90435 A12 1.84800 0.00192 -0.00008 0.03042 0.02951 1.87750 A13 1.96536 -0.00373 -0.00495 -0.04099 -0.04640 1.91896 A14 1.86643 -0.00059 -0.00376 -0.00795 -0.01110 1.85534 A15 1.97816 0.00033 -0.01656 0.02291 0.01823 1.99639 A16 2.19361 -0.00323 0.00785 -0.02560 -0.03676 2.15685 A17 1.29093 0.00798 0.14887 -0.00430 0.14707 1.43800 A18 2.07950 0.00290 -0.01402 0.01400 -0.00407 2.07542 A19 1.90019 -0.00110 -0.04571 -0.03114 -0.07933 1.82086 A20 1.75484 -0.00694 0.01394 -0.01107 0.00433 1.75917 A21 2.12039 -0.00062 -0.00069 -0.01158 -0.01465 2.10574 A22 2.06326 -0.00079 -0.01910 0.02258 0.00288 2.06613 A23 2.09720 0.00118 0.01828 -0.01535 0.00132 2.09852 A24 2.08640 0.00083 0.00289 0.01223 0.01619 2.10259 A25 2.05611 0.00395 -0.00475 0.01691 0.00362 2.05973 A26 2.13442 -0.00506 -0.00316 -0.03101 -0.03212 2.10231 A27 2.13491 -0.00054 0.00664 -0.04474 -0.05046 2.08446 A28 1.99129 0.00009 -0.03196 0.05207 0.01877 2.01006 A29 1.59981 0.00786 0.10820 -0.01217 0.10131 1.70112 A30 2.10673 -0.00050 -0.00028 -0.01316 -0.01260 2.09413 A31 1.67592 -0.00674 -0.00075 0.00826 0.00893 1.68485 A32 1.73252 0.00232 -0.01531 0.02061 0.00216 1.73468 A33 1.85804 0.00203 0.01374 -0.00634 0.00617 1.86421 A34 2.29067 -0.00287 -0.00173 0.00432 -0.00457 2.28610 A35 2.11804 0.00257 -0.01312 0.03510 0.01479 2.13284 A36 1.00498 -0.00533 -0.05939 0.01342 -0.05088 0.95410 A37 2.66730 -0.00381 0.10631 0.01524 0.11023 2.77753 A38 1.64433 -0.00323 -0.05276 -0.02294 -0.06992 1.57441 A39 1.72845 0.00071 0.16938 0.00277 0.16434 1.89279 A40 1.85574 0.00103 -0.03714 0.00265 -0.04072 1.81502 A41 1.49014 -0.00076 -0.00399 -0.01761 -0.02087 1.46927 A42 1.86150 0.00559 -0.00406 0.01860 0.00773 1.86923 A43 2.10998 -0.00254 -0.00121 -0.00475 0.00444 2.11442 A44 2.24538 -0.00362 -0.03013 -0.00902 -0.05259 2.19279 A45 1.87159 0.00474 0.03437 0.02030 0.05526 1.92684 A46 1.73991 -0.00032 0.14533 -0.03599 0.09487 1.83477 A47 1.39228 -0.00252 -0.07032 0.02492 -0.03910 1.35318 A48 1.89662 -0.00145 -0.00766 0.00212 -0.00881 1.88780 A49 2.25839 0.00025 -0.00891 -0.01157 -0.02661 2.23178 A50 2.08775 0.00071 -0.00621 0.00495 -0.00273 2.08502 A51 1.87003 -0.00070 0.01290 -0.01683 -0.00669 1.86334 A52 2.27616 0.00018 0.00702 0.00298 0.00419 2.28036 A53 2.12401 0.00168 -0.01821 0.03947 0.01539 2.13940 A54 1.93788 -0.00562 -0.01382 0.00014 -0.02079 1.91709 D1 2.56460 -0.00595 -0.07728 -0.03819 -0.10521 2.45938 D2 1.48322 0.01004 0.05996 0.11815 0.15740 1.64061 D3 -1.53648 0.00252 -0.00387 -0.00410 -0.00225 -1.53874 D4 -2.61786 0.01851 0.13336 0.15224 0.26036 -2.35751 D5 0.49726 -0.00346 -0.05496 -0.03082 -0.07197 0.42529 D6 -0.58412 0.01254 0.08227 0.12552 0.19064 -0.39348 D7 1.26660 0.00525 0.02883 0.05884 0.08564 1.35223 D8 -0.79662 0.00239 -0.00090 0.04425 0.04080 -0.75582 D9 -2.86313 0.00114 0.00701 0.03303 0.03864 -2.82448 D10 -0.88277 -0.00245 -0.06099 0.03209 -0.02446 -0.90723 D11 -2.94599 -0.00531 -0.09072 0.01750 -0.06930 -3.01528 D12 1.27069 -0.00656 -0.08281 0.00628 -0.07145 1.19924 D13 -2.69587 0.00512 0.10842 -0.01421 0.09101 -2.60485 D14 1.52410 0.00225 0.07869 -0.02880 0.04618 1.57028 D15 -0.54241 0.00100 0.08660 -0.04002 0.04402 -0.49839 D16 -0.47069 -0.00154 0.02469 -0.08395 -0.06080 -0.53149 D17 2.39788 -0.00103 -0.10567 -0.03346 -0.14153 2.25635 D18 -2.28648 -0.00325 0.01768 -0.04361 -0.03103 -2.31750 D19 1.54588 0.00159 0.02643 -0.04894 -0.02425 1.52163 D20 -1.86873 0.00211 -0.10392 0.00156 -0.10499 -1.97371 D21 -0.26990 -0.00011 0.01943 -0.00860 0.00552 -0.26438 D22 -2.78742 -0.00547 -0.06577 -0.03969 -0.10241 -2.88983 D23 0.08115 -0.00495 -0.19612 0.01080 -0.18315 -0.10199 D24 1.67998 -0.00717 -0.07277 0.00065 -0.07264 1.60734 D25 -0.38467 0.00083 0.00071 0.02835 0.02807 -0.35660 D26 -0.97665 0.00586 -0.07515 0.01758 -0.07026 -1.04691 D27 1.47735 0.00473 -0.00719 0.04467 0.03510 1.51245 D28 0.76589 0.00456 0.09299 0.04019 0.13006 0.89595 D29 -2.70937 0.00139 -0.00670 0.02046 0.01065 -2.69872 D30 -0.94798 0.00758 0.02553 0.04358 0.06592 -0.88206 D31 2.89099 0.00221 0.08069 0.03205 0.11205 3.00304 D32 -0.58427 -0.00095 -0.01900 0.01232 -0.00736 -0.59163 D33 1.17712 0.00524 0.01323 0.03544 0.04791 1.22503 D34 -1.36947 0.00216 0.07557 0.04187 0.11661 -1.25286 D35 1.43846 -0.00100 -0.02412 0.02213 -0.00280 1.43566 D36 -3.08334 0.00519 0.00811 0.04526 0.05247 -3.03087 D37 -2.90595 -0.00027 0.11343 -0.06766 0.04396 -2.86199 D38 0.30899 0.00316 0.14337 0.00107 0.14140 0.45038 D39 -0.05177 -0.00016 -0.02384 -0.01374 -0.03738 -0.08914 D40 -3.12002 0.00327 0.00609 0.05499 0.06006 -3.05996 D41 2.02030 -0.00516 -0.07885 -0.05379 -0.13466 1.88564 D42 -1.04795 -0.00173 -0.04892 0.01494 -0.03723 -1.08518 D43 0.22544 -0.00258 -0.03072 -0.01222 -0.03212 0.19332 D44 3.10603 -0.00259 -0.01785 -0.00869 -0.01248 3.09355 D45 -1.24988 0.00399 0.03155 0.01314 0.04536 -1.20452 D46 1.00152 0.00009 -0.00784 -0.00146 -0.01873 0.98279 D47 -1.68951 -0.00520 -0.06403 -0.04136 -0.09488 -1.78439 D48 1.19108 -0.00521 -0.05116 -0.03783 -0.07524 1.11584 D49 3.11836 0.00137 -0.00175 -0.01600 -0.01741 3.10096 D50 -0.91342 -0.00253 -0.04115 -0.03061 -0.08150 -0.99492 D51 2.39529 -0.00417 -0.03293 -0.03655 -0.05768 2.33761 D52 -1.00730 -0.00418 -0.02006 -0.03302 -0.03804 -1.04534 D53 0.91998 0.00240 0.02934 -0.01119 0.01980 0.93978 D54 -3.11181 -0.00150 -0.01005 -0.02580 -0.04429 3.12709 D55 2.89113 -0.00232 -0.02155 -0.02218 -0.04587 2.84526 D56 -0.13332 0.00061 0.04639 -0.00258 0.04182 -0.09150 D57 -0.17813 0.00114 0.00842 0.04547 0.05184 -0.12629 D58 3.08060 0.00407 0.07635 0.06507 0.13953 -3.06305 D59 -0.42659 -0.00536 -0.16947 -0.00759 -0.17695 -0.60354 D60 3.07016 -0.00210 -0.05943 0.00199 -0.05704 3.01312 D61 1.24566 -0.00041 -0.04058 -0.02442 -0.06190 1.18376 D62 2.83558 -0.00279 -0.09971 0.00938 -0.09273 2.74285 D63 0.04914 0.00047 0.01034 0.01896 0.02718 0.07633 D64 -1.77536 0.00216 0.02918 -0.00746 0.02232 -1.75303 D65 1.06955 0.00140 0.01688 -0.00798 -0.00124 1.06831 D66 3.04419 0.00119 0.06689 -0.01396 0.05613 3.10032 D67 -1.16905 0.00171 0.04256 -0.00247 0.03730 -1.13176 D68 -1.07278 0.00150 -0.00142 0.03815 0.03066 -1.04212 D69 0.90185 0.00129 0.04859 0.03217 0.08804 0.98989 D70 2.97180 0.00181 0.02427 0.04366 0.06920 3.04099 D71 3.07216 0.00325 0.00269 0.04494 0.04090 3.11307 D72 -1.23639 0.00304 0.05270 0.03896 0.09828 -1.13811 D73 0.83355 0.00356 0.02837 0.05045 0.07944 0.91300 D74 2.38475 -0.00865 0.03118 -0.06250 -0.01268 2.37207 D75 1.88756 -0.00281 -0.01954 -0.07606 -0.09501 1.79255 D76 -0.03511 -0.00575 -0.03775 -0.08516 -0.12141 -0.15652 D77 -2.82478 -0.00368 0.07710 -0.09587 -0.01820 -2.84298 D78 -0.95393 0.00209 0.02342 0.13754 0.17493 -0.77900 D79 -1.45112 0.00793 -0.02729 0.12398 0.09260 -1.35852 D80 2.90939 0.00499 -0.04551 0.11488 0.06620 2.97559 D81 0.11972 0.00706 0.06934 0.10417 0.16941 0.28913 D82 0.02269 0.00813 0.05960 0.12586 0.18657 0.20927 D83 -2.94562 -0.00057 0.06529 -0.04641 0.02175 -2.92387 D84 -0.93449 0.00560 0.08058 -0.03348 0.04598 -0.88851 D85 -2.80036 0.00446 -0.09340 -0.00249 -0.08688 -2.88724 D86 0.65049 0.00623 0.01236 0.01279 0.02920 0.67969 D87 0.06757 -0.00105 0.00452 -0.02658 -0.02272 0.04485 D88 -1.79830 -0.00219 -0.16946 0.00440 -0.15557 -1.95387 D89 1.65255 -0.00042 -0.06370 0.01968 -0.03949 1.61306 D90 1.89973 0.00228 0.17741 -0.01534 0.14703 2.04676 D91 0.03386 0.00114 0.00343 0.01564 0.01418 0.04803 D92 -2.79848 0.00291 0.10919 0.03092 0.13026 -2.66822 D93 -1.63032 0.00053 0.05635 -0.00162 0.05422 -1.57610 D94 2.78699 -0.00061 -0.11763 0.02936 -0.07863 2.70836 D95 -0.04535 0.00116 -0.01187 0.04464 0.03745 -0.00789 D96 -1.97608 -0.00083 -0.06155 0.05228 -0.00566 -1.98173 D97 1.33962 -0.00869 -0.07066 -0.12163 -0.19367 1.14594 D98 -0.02095 0.00380 0.03151 0.05975 0.09782 0.07687 D99 -2.98844 -0.00407 0.02240 -0.11416 -0.09020 -3.07864 D100 2.84668 0.00218 -0.06251 0.04285 -0.01166 2.83503 D101 -0.12081 -0.00568 -0.07162 -0.13106 -0.19967 -0.32048 D102 -0.00237 -0.00761 -0.05782 -0.11784 -0.17760 -0.17997 D103 2.98358 -0.00073 -0.04678 0.03388 -0.00943 2.97415 Item Value Threshold Converged? Maximum Force 0.046992 0.000450 NO RMS Force 0.007441 0.000300 NO Maximum Displacement 0.221010 0.001800 NO RMS Displacement 0.072815 0.001200 NO Predicted change in Energy=-4.379792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728500 1.560314 0.004256 2 1 0 -1.672874 2.632662 -0.049252 3 1 0 -1.037512 1.048002 -0.614949 4 6 0 -3.084744 0.914500 -0.267812 5 1 0 -3.279838 0.897513 -1.331797 6 1 0 -3.915494 1.423228 0.209400 7 6 0 -1.065395 0.968987 1.272288 8 1 0 -0.237004 1.543730 1.649853 9 6 0 -1.682985 0.078661 2.101506 10 1 0 -1.300990 -0.107391 3.084731 11 6 0 -2.694048 -0.734597 1.571532 12 1 0 -3.012580 -1.615261 2.093085 13 6 0 -3.080092 -0.517464 0.286919 14 1 0 -3.765607 -1.194882 -0.190032 15 6 0 0.792795 -1.331100 0.493696 16 6 0 -0.139584 -0.422562 -0.223398 17 6 0 -1.191622 -1.187321 -0.660642 18 6 0 -0.987481 -2.571518 -0.178517 19 8 0 0.143870 -2.553188 0.622095 20 1 0 0.201398 0.457342 -0.672159 21 1 0 -1.821028 -1.013193 -1.500742 22 8 0 1.891517 -1.151791 0.906063 23 8 0 -1.619515 -3.560750 -0.371820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075123 0.000000 3 H 1.059878 1.798567 0.000000 4 C 1.526596 2.234553 2.080741 0.000000 5 H 2.151974 2.690353 2.358928 1.081856 0.000000 6 H 2.200868 2.561050 3.017138 1.084749 1.748062 7 C 1.548315 2.209822 1.889096 2.540206 3.419082 8 H 2.220997 2.476783 2.452731 3.490415 4.308906 9 C 2.568233 3.338979 2.955568 2.877017 3.874019 10 H 3.528928 4.179478 3.884840 3.932632 4.942812 11 C 2.941981 3.874038 3.271463 2.501071 3.381753 12 H 4.012025 4.942598 4.281041 3.461031 4.256204 13 C 2.494766 3.466492 2.726936 1.535666 2.159236 14 H 3.432005 4.364568 3.557188 2.217909 2.432636 15 C 3.867396 4.699545 3.199882 4.545099 4.988535 16 C 2.551133 3.422821 1.766960 3.234761 3.582226 17 C 2.877468 3.898419 2.241095 2.855850 3.026157 18 C 4.201731 5.250711 3.646080 4.069252 4.314989 19 O 4.561621 5.535729 3.986792 4.820865 5.238970 20 H 2.323486 2.938183 1.373699 3.342337 3.570416 21 H 2.982703 3.926963 2.376353 2.614020 2.409869 22 O 4.612298 5.285792 3.966331 5.514592 5.995880 23 O 5.136010 6.202036 4.651713 4.710157 4.853281 6 7 8 9 10 6 H 0.000000 7 C 3.075569 0.000000 8 H 3.952305 1.076623 0.000000 9 C 3.220562 1.364441 2.107434 0.000000 10 H 4.176836 2.121095 2.432518 1.071106 0.000000 11 C 2.829054 2.375764 3.351712 1.401610 2.150295 12 H 3.687267 3.338199 4.228416 2.153432 2.487283 13 C 2.114282 2.690630 3.766864 2.366432 3.340826 14 H 2.652643 3.756575 4.830757 3.348190 4.240407 15 C 5.462154 3.057691 3.265246 3.271385 3.548924 16 C 4.225133 2.242903 2.717511 2.835223 3.520215 17 C 3.871875 2.898588 3.702475 3.077923 3.899491 18 C 4.968071 3.827020 4.565241 3.564503 4.101097 19 O 5.697423 3.780316 4.241001 3.528836 3.759537 20 H 4.319592 2.376429 2.600802 3.374538 4.085378 21 H 3.639714 3.491377 4.355829 3.766616 4.702923 22 O 6.390418 3.657205 3.514208 3.964865 4.003681 23 O 5.518095 4.850635 5.661644 4.400759 4.896416 11 12 13 14 15 11 C 0.000000 12 H 1.071937 0.000000 13 C 1.358826 2.114699 0.000000 14 H 2.112631 2.440571 1.075318 0.000000 15 C 3.698056 4.137592 3.962829 4.611407 0.000000 16 C 3.137583 3.878496 2.985970 3.707511 1.486268 17 C 2.728525 3.328969 2.216506 2.616665 2.300235 18 C 3.057666 3.189926 2.968971 3.100523 2.271540 19 O 3.501782 3.606479 3.827590 4.217648 1.389636 20 H 3.852074 4.719312 3.555032 4.324283 2.215286 21 H 3.206033 3.833781 2.242035 2.352097 3.303168 22 O 4.652344 5.066951 5.050011 5.762494 1.187177 23 O 3.594214 3.435303 3.439304 3.199389 3.397013 16 17 18 19 20 16 C 0.000000 17 C 1.372159 0.000000 18 C 2.310618 1.479905 0.000000 19 O 2.309711 2.300988 1.386099 0.000000 20 H 1.044934 2.155354 3.291065 3.277452 0.000000 21 H 2.192649 1.064068 2.207137 3.277017 2.634242 22 O 2.435740 3.458551 3.388299 2.258057 2.817197 23 O 3.472816 2.428925 1.189711 2.261100 4.421650 21 22 23 21 H 0.000000 22 O 4.426614 0.000000 23 O 2.793764 4.445606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.116535 -0.968299 -0.772593 2 1 0 2.865552 -1.684709 -1.058284 3 1 0 1.249465 -0.964821 -1.382116 4 6 0 2.549244 0.491467 -0.661502 5 1 0 2.629622 0.929741 -1.647336 6 1 0 3.503021 0.628661 -0.163339 7 6 0 1.279634 -1.404439 0.454867 8 1 0 1.155693 -2.469426 0.552634 9 6 0 1.073244 -0.613254 1.547171 10 1 0 0.714116 -1.032499 2.465065 11 6 0 1.139770 0.777319 1.384720 12 1 0 0.726822 1.431617 2.126621 13 6 0 1.513409 1.260953 0.171089 14 1 0 1.461514 2.316812 -0.025830 15 6 0 -1.697807 -1.040437 -0.138283 16 6 0 -0.425165 -0.765176 -0.854948 17 6 0 -0.291836 0.598362 -0.931165 18 6 0 -1.430189 1.214033 -0.213376 19 8 0 -2.152754 0.176536 0.354755 20 1 0 -0.025288 -1.454729 -1.530597 21 1 0 0.231188 1.163523 -1.665522 22 8 0 -2.294187 -2.053327 0.028370 23 8 0 -1.737152 2.355874 -0.081521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586463 0.8140585 0.6312936 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8463019215 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.551843871 A.U. after 15 cycles Convg = 0.5859D-08 -V/T = 2.0014 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 0.006620931 -0.026190293 0.013512257 2 1 -0.003658943 0.001492520 0.001603311 3 1 -0.028340573 0.052409454 -0.038167389 4 6 0.000872720 -0.006327294 0.001961598 5 1 -0.000724684 0.001241361 -0.001051180 6 1 0.001911212 0.002626986 0.001301132 7 6 -0.007462349 0.020520377 0.021886781 8 1 0.002094536 -0.004225614 -0.001244485 9 6 -0.002828773 0.002959579 0.000492570 10 1 0.002854969 -0.002327882 -0.000786871 11 6 0.005063920 -0.000955942 0.004695656 12 1 0.000453887 -0.000266036 0.000639767 13 6 -0.015371085 0.001735944 -0.003814706 14 1 0.000817586 -0.001768407 0.002514644 15 6 -0.003584187 0.007110443 0.002286879 16 6 0.012228620 -0.047766117 0.005722189 17 6 0.003263087 0.004925003 -0.010632125 18 6 -0.007726434 -0.000214701 0.006821021 19 8 0.000001047 -0.002781269 -0.001961037 20 1 0.023461286 -0.000639220 -0.003318819 21 1 0.005961423 -0.001448044 -0.005407934 22 8 0.006256901 0.002358359 0.004159442 23 8 -0.002165096 -0.002469208 -0.001212700 ------------------------------------------------------------------- Cartesian Forces: Max 0.052409454 RMS 0.012523971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022491533 RMS 0.003875680 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.10D-02 DEPred=-4.38D-02 R= 1.16D+00 SS= 1.41D+00 RLast= 1.19D+00 DXNew= 1.4270D+00 3.5616D+00 Trust test= 1.16D+00 RLast= 1.19D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00886 0.01048 0.01163 0.01241 0.01410 Eigenvalues --- 0.01554 0.02023 0.02452 0.02483 0.02661 Eigenvalues --- 0.02766 0.03245 0.03541 0.03769 0.03872 Eigenvalues --- 0.04214 0.04937 0.05101 0.05244 0.05445 Eigenvalues --- 0.06527 0.06594 0.06916 0.07372 0.07866 Eigenvalues --- 0.08223 0.08889 0.10002 0.10585 0.11641 Eigenvalues --- 0.13531 0.14438 0.15589 0.15785 0.16852 Eigenvalues --- 0.19944 0.24909 0.25004 0.25265 0.26587 Eigenvalues --- 0.26764 0.28786 0.29833 0.31418 0.32311 Eigenvalues --- 0.33275 0.34053 0.34172 0.34387 0.35064 Eigenvalues --- 0.35069 0.35077 0.35682 0.36475 0.39734 Eigenvalues --- 0.45124 0.47874 0.50387 0.61493 1.04658 Eigenvalues --- 1.059431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81748983D-02 EMin= 8.85773201D-03 Quartic linear search produced a step of 0.23352. Iteration 1 RMS(Cart)= 0.03594724 RMS(Int)= 0.00507487 Iteration 2 RMS(Cart)= 0.00266679 RMS(Int)= 0.00304261 Iteration 3 RMS(Cart)= 0.00004385 RMS(Int)= 0.00304196 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00304196 Iteration 1 RMS(Cart)= 0.00028439 RMS(Int)= 0.00006630 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00007005 Iteration 3 RMS(Cart)= 0.00000557 RMS(Int)= 0.00007120 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00007143 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00007149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 0.00122 -0.00749 0.00397 -0.00352 2.02817 R2 2.00288 0.00594 -0.00676 0.01862 0.01548 2.01836 R3 2.88485 0.00181 0.01268 0.00277 0.01710 2.90195 R4 2.92589 0.00470 0.02333 0.00827 0.03210 2.95799 R5 3.33907 0.02249 0.11200 0.13419 0.25431 3.59339 R6 2.59592 0.01938 0.09352 0.10826 0.20818 2.80409 R7 2.04441 0.00115 -0.00006 0.00267 0.00261 2.04703 R8 2.04988 0.00034 -0.00131 0.00018 -0.00113 2.04875 R9 2.90199 -0.00114 -0.00514 -0.00466 -0.01194 2.89005 R10 2.03452 -0.00108 0.00223 -0.00387 -0.00164 2.03288 R11 2.57842 -0.00059 0.01077 -0.00244 0.00927 2.58769 R12 4.23847 0.01202 0.00000 0.00000 0.00000 4.23848 R13 2.02410 0.00070 0.00175 0.00141 0.00316 2.02726 R14 2.64866 0.00063 -0.00905 0.00123 -0.00760 2.64106 R15 2.02567 0.00039 0.00268 0.00087 0.00355 2.02922 R16 2.56781 0.00717 0.00624 0.02081 0.02633 2.59414 R17 2.03206 -0.00052 0.00163 -0.00252 -0.00089 2.03117 R18 4.18859 0.00833 0.00000 0.00000 0.00000 4.18859 R19 2.80864 -0.00190 -0.01308 -0.01018 -0.02270 2.78594 R20 2.62603 0.00671 -0.00189 0.01373 0.01086 2.63689 R21 2.24344 0.00759 -0.00803 0.00305 -0.00498 2.23846 R22 2.59301 0.00165 -0.01066 -0.00365 -0.01493 2.57808 R23 1.97464 0.02104 -0.00992 0.04742 0.01953 1.99416 R24 2.79662 0.00142 0.00346 0.00436 0.00800 2.80462 R25 2.01080 0.00051 0.00238 -0.00003 0.00236 2.01315 R26 2.61935 0.00404 -0.00625 0.00692 -0.00013 2.61922 R27 2.24823 0.00340 -0.00209 0.00127 -0.00083 2.24740 A1 2.00349 -0.00273 0.01647 -0.00411 0.00925 2.01274 A2 2.04772 0.00077 0.01418 -0.02284 -0.01051 2.03721 A3 1.98180 -0.00286 -0.00315 -0.02448 -0.02612 1.95568 A4 1.84481 -0.00081 -0.00782 0.01501 0.00970 1.85451 A5 1.58544 0.00797 -0.01759 0.05458 0.03844 1.62388 A6 1.94429 -0.00083 -0.00804 0.00211 -0.00850 1.93579 A7 2.21947 -0.01145 -0.00023 -0.10414 -0.10625 2.11322 A8 2.53247 -0.00841 -0.00588 -0.06457 -0.07859 2.45388 A9 1.91998 -0.00139 0.00027 -0.00045 -0.00057 1.91940 A10 1.98623 -0.00205 0.00223 -0.02923 -0.02752 1.95871 A11 1.90435 0.00221 0.00349 0.00468 0.00950 1.91385 A12 1.87750 0.00061 0.00689 0.00012 0.00702 1.88452 A13 1.91896 0.00127 -0.01084 0.02045 0.00966 1.92861 A14 1.85534 -0.00054 -0.00259 0.00609 0.00254 1.85788 A15 1.99639 0.00169 0.00426 0.01916 0.02591 2.02230 A16 2.15685 -0.00067 -0.00859 -0.00373 -0.01390 2.14294 A17 1.43800 0.00063 0.03435 0.00901 0.04333 1.48133 A18 2.07542 -0.00023 -0.00095 -0.00394 -0.00669 2.06873 A19 1.82086 0.00010 -0.01853 -0.01666 -0.03499 1.78587 A20 1.75917 -0.00268 0.00101 -0.02201 -0.02117 1.73800 A21 2.10574 -0.00123 -0.00342 -0.00731 -0.01197 2.09376 A22 2.06613 0.00135 0.00067 0.00095 0.00151 2.06764 A23 2.09852 -0.00030 0.00031 0.00023 -0.00081 2.09771 A24 2.10259 -0.00074 0.00378 -0.00826 -0.00428 2.09830 A25 2.05973 0.00076 0.00085 0.00860 0.00820 2.06793 A26 2.10231 0.00014 -0.00750 0.00061 -0.00670 2.09561 A27 2.08446 -0.00254 -0.01178 -0.01021 -0.02387 2.06059 A28 2.01006 0.00237 0.00438 0.02264 0.02674 2.03680 A29 1.70112 0.00188 0.02366 0.00839 0.03208 1.73320 A30 2.09413 0.00023 -0.00294 -0.00998 -0.01276 2.08137 A31 1.68485 -0.00237 0.00208 -0.01880 -0.01582 1.66903 A32 1.73468 0.00041 0.00050 0.00558 0.00490 1.73958 A33 1.86421 -0.00347 0.00144 -0.00933 -0.00858 1.85562 A34 2.28610 0.00100 -0.00107 0.00019 -0.00228 2.28382 A35 2.13284 0.00248 0.00345 0.00870 0.01073 2.14357 A36 0.95410 0.00217 -0.01188 0.02280 0.00790 0.96200 A37 2.77753 -0.00256 0.02574 -0.01955 0.00160 2.77913 A38 1.57441 -0.00106 -0.01633 -0.00294 -0.01554 1.55888 A39 1.89279 -0.00458 0.03838 -0.04463 -0.00768 1.88511 A40 1.81502 0.00066 -0.00951 0.01130 0.00202 1.81705 A41 1.46927 0.00206 -0.00487 0.01815 0.01358 1.48285 A42 1.86923 0.00301 0.00181 0.01476 0.01498 1.88421 A43 2.11442 -0.00189 0.00104 0.00001 0.00669 2.12111 A44 2.19279 -0.00061 -0.01228 -0.01023 -0.02798 2.16481 A45 1.92684 -0.00041 0.01290 -0.00174 0.01026 1.93710 A46 1.83477 -0.00506 0.02215 -0.05505 -0.03528 1.79950 A47 1.35318 0.00435 -0.00913 0.05885 0.05192 1.40510 A48 1.88780 0.00119 -0.00206 0.00259 0.00090 1.88870 A49 2.23178 -0.00106 -0.00621 -0.01053 -0.01879 2.21299 A50 2.08502 0.00004 -0.00064 0.00439 0.00359 2.08861 A51 1.86334 -0.00311 -0.00156 -0.00758 -0.01089 1.85245 A52 2.28036 0.00068 0.00098 0.00073 0.00026 2.28062 A53 2.13940 0.00244 0.00359 0.00798 0.01017 2.14957 A54 1.91709 0.00267 -0.00485 0.01629 0.00987 1.92695 D1 2.45938 -0.00025 -0.02457 0.02167 0.00494 2.46432 D2 1.64061 0.00620 0.03676 0.15439 0.17953 1.82014 D3 -1.53874 -0.00201 -0.00053 0.00060 0.00639 -1.53235 D4 -2.35751 0.00443 0.06080 0.13332 0.18098 -2.17653 D5 0.42529 -0.00051 -0.01681 0.02174 0.01143 0.43672 D6 -0.39348 0.00593 0.04452 0.15447 0.18603 -0.20746 D7 1.35223 -0.00009 0.02000 0.01537 0.03483 1.38706 D8 -0.75582 0.00154 0.00953 0.03561 0.04477 -0.71106 D9 -2.82448 0.00200 0.00902 0.04322 0.05248 -2.77200 D10 -0.90723 0.00378 -0.00571 0.02553 0.02171 -0.88551 D11 -3.01528 0.00541 -0.01618 0.04577 0.03165 -2.98364 D12 1.19924 0.00587 -0.01669 0.05338 0.03936 1.23861 D13 -2.60485 -0.00455 0.02125 -0.04303 -0.02288 -2.62773 D14 1.57028 -0.00292 0.01078 -0.02278 -0.01294 1.55734 D15 -0.49839 -0.00247 0.01028 -0.01518 -0.00522 -0.50361 D16 -0.53149 -0.00299 -0.01420 -0.07671 -0.09088 -0.62237 D17 2.25635 -0.00053 -0.03305 -0.04120 -0.07447 2.18188 D18 -2.31750 -0.00331 -0.00725 -0.06161 -0.07155 -2.38905 D19 1.52163 -0.00276 -0.00566 -0.06003 -0.06841 1.45323 D20 -1.97371 -0.00030 -0.02452 -0.02451 -0.05200 -2.02571 D21 -0.26438 -0.00308 0.00129 -0.04492 -0.04908 -0.31346 D22 -2.88983 -0.00045 -0.02392 -0.02084 -0.04319 -2.93303 D23 -0.10199 0.00201 -0.04277 0.01467 -0.02678 -0.12878 D24 1.60734 -0.00076 -0.01696 -0.00573 -0.02386 1.58347 D25 -0.35660 0.00150 0.00656 -0.01262 -0.01095 -0.36755 D26 -1.04691 0.00319 -0.01641 0.01883 -0.00400 -1.05091 D27 1.51245 0.00264 0.00820 -0.00126 0.00126 1.51370 D28 0.89595 -0.00051 0.03037 -0.00570 0.02376 0.91971 D29 -2.69872 -0.00026 0.00249 -0.00248 -0.00095 -2.69967 D30 -0.88206 0.00177 0.01539 0.01391 0.02964 -0.85242 D31 3.00304 -0.00005 0.02617 0.00934 0.03525 3.03830 D32 -0.59163 0.00020 -0.00172 0.01256 0.01055 -0.58108 D33 1.22503 0.00223 0.01119 0.02895 0.04114 1.26617 D34 -1.25286 0.00101 0.02723 0.02313 0.04993 -1.20293 D35 1.43566 0.00126 -0.00065 0.02635 0.02523 1.46088 D36 -3.03087 0.00330 0.01225 0.04274 0.05582 -2.97505 D37 -2.86199 -0.00262 0.01027 -0.04578 -0.03599 -2.89797 D38 0.45038 -0.00139 0.03302 -0.00525 0.02667 0.47705 D39 -0.08914 0.00030 -0.00873 -0.00442 -0.01307 -0.10221 D40 -3.05996 0.00153 0.01402 0.03611 0.04959 -3.01037 D41 1.88564 -0.00152 -0.03145 -0.04161 -0.07215 1.81349 D42 -1.08518 -0.00029 -0.00869 -0.00108 -0.00950 -1.09467 D43 0.19332 0.00116 -0.00750 0.02312 0.01911 0.21243 D44 3.09355 0.00039 -0.00291 0.02352 0.02282 3.11637 D45 -1.20452 0.00221 0.01059 0.02692 0.03752 -1.16699 D46 0.98279 0.00209 -0.00437 0.02119 0.01199 0.99478 D47 -1.78439 -0.00072 -0.02216 0.00076 -0.01714 -1.80154 D48 1.11584 -0.00149 -0.01757 0.00116 -0.01343 1.10241 D49 3.10096 0.00033 -0.00406 0.00456 0.00127 3.10223 D50 -0.99492 0.00021 -0.01903 -0.00117 -0.02427 -1.01918 D51 2.33761 0.00067 -0.01347 0.02138 0.01150 2.34911 D52 -1.04534 -0.00010 -0.00888 0.02178 0.01521 -1.03013 D53 0.93978 0.00171 0.00462 0.02519 0.02991 0.96969 D54 3.12709 0.00159 -0.01034 0.01945 0.00437 3.13146 D55 2.84526 0.00035 -0.01071 -0.00507 -0.01578 2.82948 D56 -0.09150 -0.00051 0.00977 -0.01036 -0.00034 -0.09184 D57 -0.12629 0.00167 0.01211 0.03605 0.04815 -0.07814 D58 -3.06305 0.00081 0.03258 0.03076 0.06359 -2.99946 D59 -0.60354 0.00175 -0.04132 0.01611 -0.02437 -0.62791 D60 3.01312 0.00097 -0.01332 0.00427 -0.00920 3.00392 D61 1.18376 0.00191 -0.01445 0.01215 -0.00195 1.18182 D62 2.74285 0.00099 -0.02165 0.01190 -0.00925 2.73361 D63 0.07633 0.00021 0.00635 0.00006 0.00592 0.08225 D64 -1.75303 0.00115 0.00521 0.00794 0.01317 -1.73986 D65 1.06831 -0.00084 -0.00029 0.00902 0.00707 1.07538 D66 3.10032 -0.00243 0.01311 -0.01904 -0.00629 3.09403 D67 -1.13176 -0.00101 0.00871 0.00266 0.00989 -1.12186 D68 -1.04212 0.00191 0.00716 0.02192 0.02868 -1.01345 D69 0.98989 0.00032 0.02056 -0.00614 0.01532 1.00520 D70 3.04099 0.00174 0.01616 0.01556 0.03150 3.07250 D71 3.11307 0.00220 0.00955 0.03599 0.04496 -3.12516 D72 -1.13811 0.00061 0.02295 0.00792 0.03160 -1.10651 D73 0.91300 0.00203 0.01855 0.02962 0.04779 0.96079 D74 2.37207 -0.00087 -0.00296 0.01727 0.01604 2.38812 D75 1.79255 0.00047 -0.02219 0.04135 0.01960 1.81215 D76 -0.15652 0.00038 -0.02835 0.04193 0.01368 -0.14284 D77 -2.84298 -0.00062 -0.00425 0.03546 0.03397 -2.80901 D78 -0.77900 -0.00027 0.04085 -0.03611 0.00540 -0.77360 D79 -1.35852 0.00107 0.02162 -0.01203 0.00895 -1.34957 D80 2.97559 0.00098 0.01546 -0.01145 0.00303 2.97862 D81 0.28913 -0.00001 0.03956 -0.01792 0.02332 0.31245 D82 0.20927 -0.00124 0.04357 -0.07399 -0.03014 0.17913 D83 -2.92387 -0.00177 0.00508 -0.02632 -0.02048 -2.94435 D84 -0.88851 -0.00279 0.01074 -0.04173 -0.02986 -0.91837 D85 -2.88724 0.00278 -0.02029 0.02334 0.00626 -2.88098 D86 0.67969 0.00223 0.00682 0.03069 0.03910 0.71880 D87 0.04485 -0.00097 -0.00530 -0.02081 -0.02685 0.01800 D88 -1.95387 0.00461 -0.03633 0.04425 0.00927 -1.94461 D89 1.61306 0.00406 -0.00922 0.05160 0.04212 1.65518 D90 2.04676 -0.00457 0.03434 -0.05980 -0.02830 2.01846 D91 0.04803 0.00101 0.00331 0.00526 0.00782 0.05585 D92 -2.66822 0.00046 0.03042 0.01261 0.04067 -2.62755 D93 -1.57610 -0.00388 0.01266 -0.04907 -0.03720 -1.61330 D94 2.70836 0.00170 -0.01836 0.01600 -0.00109 2.70727 D95 -0.00789 0.00115 0.00875 0.02335 0.03176 0.02387 D96 -1.98173 0.00086 -0.00132 -0.02038 -0.01987 -2.00160 D97 1.14594 0.00198 -0.04523 0.07387 0.02930 1.17525 D98 0.07687 -0.00164 0.02284 -0.04949 -0.02546 0.05141 D99 -3.07864 -0.00053 -0.02106 0.04476 0.02371 -3.05493 D100 2.83503 -0.00149 -0.00272 -0.06034 -0.06190 2.77312 D101 -0.32048 -0.00038 -0.04663 0.03391 -0.01273 -0.33321 D102 -0.17997 0.00172 -0.04147 0.07636 0.03460 -0.14537 D103 2.97415 0.00073 -0.00220 -0.00844 -0.00987 2.96428 Item Value Threshold Converged? Maximum Force 0.021277 0.000450 NO RMS Force 0.003706 0.000300 NO Maximum Displacement 0.162244 0.001800 NO RMS Displacement 0.037396 0.001200 NO Predicted change in Energy=-1.235622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754299 1.589110 -0.009837 2 1 0 -1.744514 2.662251 0.002725 3 1 0 -1.063425 1.133858 -0.685273 4 6 0 -3.110257 0.913792 -0.261875 5 1 0 -3.339636 0.928017 -1.320454 6 1 0 -3.919202 1.409855 0.262446 7 6 0 -1.052414 0.980204 1.249830 8 1 0 -0.198692 1.520865 1.618741 9 6 0 -1.669683 0.085397 2.082544 10 1 0 -1.245471 -0.133044 3.043368 11 6 0 -2.674807 -0.730592 1.556108 12 1 0 -2.977164 -1.619798 2.076660 13 6 0 -3.073754 -0.523657 0.259002 14 1 0 -3.750886 -1.220955 -0.199869 15 6 0 0.778115 -1.342886 0.541988 16 6 0 -0.121419 -0.447518 -0.208073 17 6 0 -1.171426 -1.190583 -0.662547 18 6 0 -1.016412 -2.574787 -0.150084 19 8 0 0.110960 -2.563117 0.656128 20 1 0 0.238227 0.421437 -0.686779 21 1 0 -1.742288 -1.015776 -1.544849 22 8 0 1.864619 -1.162035 0.977810 23 8 0 -1.653482 -3.556116 -0.363406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073259 0.000000 3 H 1.068071 1.809201 0.000000 4 C 1.535644 2.234363 2.101718 0.000000 5 H 2.160568 2.702367 2.372122 1.083239 0.000000 6 H 2.189309 2.522939 3.021557 1.084150 1.753179 7 C 1.565302 2.205347 1.941225 2.554287 3.440998 8 H 2.253183 2.510744 2.491188 3.518872 4.342334 9 C 2.578055 3.312313 3.021196 2.873637 3.883187 10 H 3.542143 4.160315 3.942200 3.936740 4.955231 11 C 2.946275 3.845755 3.331143 2.489714 3.386383 12 H 4.018203 4.914934 4.344340 3.450440 4.261822 13 C 2.505399 3.461585 2.771360 1.529348 2.161650 14 H 3.452382 4.375599 3.605996 2.229662 2.458235 15 C 3.913341 4.763988 3.321401 4.567082 5.057822 16 C 2.617910 3.514191 1.901538 3.284694 3.672385 17 C 2.914184 3.951626 2.327060 2.889290 3.102006 18 C 4.231098 5.289618 3.747357 4.070242 4.363115 19 O 4.600402 5.583385 4.104408 4.827822 5.291645 20 H 2.406631 3.070492 1.483861 3.411056 3.668688 21 H 3.023547 3.990347 2.412603 2.690835 2.525906 22 O 4.651969 5.348064 4.075587 5.531299 6.060907 23 O 5.158346 6.229802 4.737892 4.702402 4.885335 6 7 8 9 10 6 H 0.000000 7 C 3.062352 0.000000 8 H 3.961572 1.075756 0.000000 9 C 3.182338 1.369347 2.107011 0.000000 10 H 4.154864 2.119757 2.420893 1.072779 0.000000 11 C 2.793490 2.377559 3.347257 1.397587 2.147559 12 H 3.654805 3.338910 4.218217 2.148774 2.478654 13 C 2.110275 2.707241 3.780865 2.380686 3.353787 14 H 2.676420 3.772065 4.841797 3.353710 4.240193 15 C 5.451653 3.041155 3.211638 3.225682 3.437371 16 C 4.253749 2.242905 2.686587 2.815679 3.454599 17 C 3.894632 2.895456 3.674566 3.067884 3.854566 18 C 4.947095 3.820866 4.535612 3.533833 4.026502 19 O 5.672891 3.776380 4.207305 3.495709 3.666616 20 H 4.377466 2.393413 2.591344 3.379673 4.052506 21 H 3.726788 3.502869 4.338840 3.791547 4.698699 22 O 6.370160 3.629361 3.444705 3.907405 3.872726 23 O 5.494183 4.852011 5.641016 4.386748 4.846650 11 12 13 14 15 11 C 0.000000 12 H 1.073816 0.000000 13 C 1.372757 2.124790 0.000000 14 H 2.117039 2.437274 1.074846 0.000000 15 C 3.650482 4.066205 3.948179 4.590977 0.000000 16 C 3.116450 3.840511 2.990023 3.710971 1.474258 17 C 2.719223 3.308802 2.216505 2.620803 2.296696 18 C 3.010386 3.116881 2.933794 3.051670 2.284047 19 O 3.453783 3.527645 3.802567 4.177079 1.395380 20 H 3.852724 4.705526 3.571683 4.341377 2.216796 21 H 3.250670 3.873640 2.295400 2.426012 3.288514 22 O 4.596407 4.985968 5.031077 5.737969 1.184541 23 O 3.565281 3.384581 3.405932 3.143060 3.410395 16 17 18 19 20 16 C 0.000000 17 C 1.364261 0.000000 18 C 2.308604 1.484139 0.000000 19 O 2.297086 2.295053 1.386032 0.000000 20 H 1.055266 2.141569 3.292342 3.275234 0.000000 21 H 2.176489 1.065316 2.214222 3.266970 2.593126 22 O 2.420991 3.450964 3.401228 2.267560 2.814852 23 O 3.469111 2.432614 1.189274 2.266883 4.416340 21 22 23 21 H 0.000000 22 O 4.403973 0.000000 23 O 2.803038 4.461785 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169961 -0.949567 -0.765695 2 1 0 2.960164 -1.645684 -0.972781 3 1 0 1.356627 -0.962621 -1.457861 4 6 0 2.572329 0.523465 -0.602971 5 1 0 2.716752 0.977246 -1.575922 6 1 0 3.492222 0.637593 -0.040695 7 6 0 1.271381 -1.418364 0.427181 8 1 0 1.107687 -2.478885 0.503003 9 6 0 1.036287 -0.639894 1.528920 10 1 0 0.607945 -1.075077 2.410959 11 6 0 1.094099 0.749330 1.387630 12 1 0 0.646372 1.386914 2.126622 13 6 0 1.490689 1.268668 0.180374 14 1 0 1.418146 2.328250 0.015092 15 6 0 -1.692364 -1.044698 -0.143091 16 6 0 -0.439234 -0.761237 -0.866108 17 6 0 -0.295884 0.593219 -0.944269 18 6 0 -1.417550 1.221961 -0.203177 19 8 0 -2.149017 0.180131 0.345120 20 1 0 -0.044133 -1.438694 -1.572178 21 1 0 0.199777 1.139081 -1.713198 22 8 0 -2.277806 -2.060845 0.023762 23 8 0 -1.723156 2.365035 -0.083356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580941 0.8176661 0.6306271 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4116846052 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.568860570 A.U. after 15 cycles Convg = 0.2800D-08 -V/T = 2.0016 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 0.014942083 -0.034782289 0.017970408 2 1 -0.003210534 0.002596281 -0.001117753 3 1 -0.021832457 0.044191623 -0.029592804 4 6 0.004330408 -0.002289880 -0.000929997 5 1 -0.000403200 0.001102737 0.000269831 6 1 0.000615894 0.001895069 0.000341992 7 6 -0.010718087 0.013792900 0.012484746 8 1 0.000772315 -0.001223963 -0.002594419 9 6 0.000996833 0.001762186 -0.001608826 10 1 0.000012236 -0.000798558 -0.000506901 11 6 0.000456649 -0.002243809 -0.002691565 12 1 0.000623429 0.000844514 0.000097889 13 6 -0.007221033 -0.000755109 0.010147801 14 1 0.000939745 -0.000488599 0.000653257 15 6 -0.009215768 0.003095788 -0.000297939 16 6 0.008073440 -0.018050098 -0.000206126 17 6 -0.007400294 -0.001176085 -0.011325304 18 6 -0.001247796 0.004240415 -0.001977700 19 8 0.001513033 -0.003629254 0.003384771 20 1 0.017090287 -0.003475656 0.001366939 21 1 0.003477590 -0.001849751 -0.003197215 22 8 0.010447576 0.000296692 0.007242174 23 8 -0.003042348 -0.003055152 0.002086741 ------------------------------------------------------------------- Cartesian Forces: Max 0.044191623 RMS 0.010068634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013812931 RMS 0.003006863 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.70D-02 DEPred=-1.24D-02 R= 1.38D+00 SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.4000D+00 1.7766D+00 Trust test= 1.38D+00 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00791 0.01049 0.01101 0.01276 0.01487 Eigenvalues --- 0.01601 0.02042 0.02323 0.02513 0.02624 Eigenvalues --- 0.02701 0.03053 0.03461 0.03688 0.03812 Eigenvalues --- 0.04164 0.04517 0.05095 0.05240 0.05407 Eigenvalues --- 0.06094 0.06389 0.06550 0.07400 0.07803 Eigenvalues --- 0.08001 0.08906 0.09912 0.10867 0.11300 Eigenvalues --- 0.12953 0.14941 0.15556 0.15682 0.16737 Eigenvalues --- 0.21041 0.24990 0.25234 0.25607 0.26677 Eigenvalues --- 0.26858 0.29071 0.30132 0.31551 0.32289 Eigenvalues --- 0.33279 0.34047 0.34202 0.34445 0.35065 Eigenvalues --- 0.35075 0.35079 0.35714 0.36604 0.39786 Eigenvalues --- 0.45291 0.47619 0.50584 0.62504 1.04423 Eigenvalues --- 1.059551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98932553D-02 EMin= 7.91200281D-03 Quartic linear search produced a step of 1.81569. Iteration 1 RMS(Cart)= 0.07399858 RMS(Int)= 0.04846228 Iteration 2 RMS(Cart)= 0.02589101 RMS(Int)= 0.01988867 Iteration 3 RMS(Cart)= 0.00901008 RMS(Int)= 0.01621969 Iteration 4 RMS(Cart)= 0.00052393 RMS(Int)= 0.01620738 Iteration 5 RMS(Cart)= 0.00003596 RMS(Int)= 0.01620734 Iteration 6 RMS(Cart)= 0.00000211 RMS(Int)= 0.01620734 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.01620734 Iteration 1 RMS(Cart)= 0.00176235 RMS(Int)= 0.00068552 Iteration 2 RMS(Cart)= 0.00045672 RMS(Int)= 0.00075316 Iteration 3 RMS(Cart)= 0.00016439 RMS(Int)= 0.00080443 Iteration 4 RMS(Cart)= 0.00006169 RMS(Int)= 0.00082620 Iteration 5 RMS(Cart)= 0.00002315 RMS(Int)= 0.00083469 Iteration 6 RMS(Cart)= 0.00000868 RMS(Int)= 0.00083791 Iteration 7 RMS(Cart)= 0.00000325 RMS(Int)= 0.00083912 Iteration 8 RMS(Cart)= 0.00000122 RMS(Int)= 0.00083958 Iteration 9 RMS(Cart)= 0.00000046 RMS(Int)= 0.00083975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00255 -0.00640 0.01472 0.00832 2.03649 R2 2.01836 0.00084 0.02811 -0.00767 0.04122 2.05958 R3 2.90195 0.00009 0.03104 -0.01363 0.03001 2.93196 R4 2.95799 -0.00361 0.05829 -0.05191 0.00683 2.96483 R5 3.59339 0.01381 0.46176 0.07353 0.55840 4.15179 R6 2.80409 0.01304 0.37798 0.07360 0.46554 3.26963 R7 2.04703 -0.00016 0.00475 -0.00477 -0.00003 2.04700 R8 2.04875 0.00057 -0.00205 0.00262 0.00057 2.04932 R9 2.89005 0.00006 -0.02168 0.00392 -0.02852 2.86152 R10 2.03288 -0.00089 -0.00298 -0.00311 -0.00609 2.02679 R11 2.58769 -0.00164 0.01683 -0.00636 0.01493 2.60262 R12 4.23848 0.00525 0.00001 0.00000 0.00000 4.23848 R13 2.02726 -0.00029 0.00574 -0.00406 0.00169 2.02894 R14 2.64106 0.00016 -0.01380 -0.00028 -0.01333 2.62773 R15 2.02922 -0.00083 0.00645 -0.00659 -0.00014 2.02908 R16 2.59414 -0.00268 0.04780 -0.01848 0.02585 2.61999 R17 2.03117 -0.00055 -0.00162 -0.00274 -0.00436 2.02681 R18 4.18859 0.00338 0.00000 0.00000 0.00000 4.18859 R19 2.78594 0.00314 -0.04121 0.02980 -0.00955 2.77639 R20 2.63689 0.00442 0.01971 0.00207 0.01870 2.65558 R21 2.23846 0.01229 -0.00904 0.02007 0.01102 2.24948 R22 2.57808 0.00730 -0.02710 0.03594 0.00040 2.57848 R23 1.99416 0.01130 0.03545 0.00873 -0.01555 1.97861 R24 2.80462 -0.00010 0.01453 -0.00264 0.01236 2.81698 R25 2.01315 0.00048 0.00428 0.00074 0.00502 2.01818 R26 2.61922 0.00499 -0.00023 0.01023 0.00738 2.62660 R27 2.24740 0.00378 -0.00150 0.00467 0.00317 2.25057 A1 2.01274 -0.00409 0.01680 -0.04592 -0.04512 1.96761 A2 2.03721 -0.00014 -0.01908 -0.03891 -0.07533 1.96188 A3 1.95568 -0.00171 -0.04743 0.00061 -0.03413 1.92156 A4 1.85451 0.00022 0.01761 0.02518 0.07769 1.93220 A5 1.62388 0.00893 0.06979 0.08785 0.14459 1.76847 A6 1.93579 -0.00151 -0.01544 -0.00252 -0.03395 1.90185 A7 2.11322 -0.01012 -0.19292 -0.11024 -0.28689 1.82633 A8 2.45388 -0.00913 -0.14269 -0.09588 -0.25684 2.19704 A9 1.91940 -0.00121 -0.00104 0.00327 -0.00207 1.91733 A10 1.95871 -0.00151 -0.04996 -0.01349 -0.07002 1.88869 A11 1.91385 0.00236 0.01724 0.00521 0.03802 1.95186 A12 1.88452 0.00027 0.01275 -0.00745 0.00692 1.89144 A13 1.92861 0.00147 0.01754 0.01628 0.02660 1.95521 A14 1.85788 -0.00136 0.00462 -0.00375 -0.00166 1.85622 A15 2.02230 0.00034 0.04705 -0.01407 0.03178 2.05408 A16 2.14294 0.00008 -0.02525 0.01360 -0.00475 2.13819 A17 1.48133 -0.00057 0.07868 -0.01920 0.05154 1.53287 A18 2.06873 0.00012 -0.01215 0.00630 -0.01294 2.05580 A19 1.78587 0.00007 -0.06353 -0.00017 -0.05127 1.73459 A20 1.73800 -0.00107 -0.03844 0.00122 -0.04315 1.69486 A21 2.09376 -0.00043 -0.02174 0.00747 -0.01900 2.07476 A22 2.06764 0.00185 0.00274 0.00556 0.01240 2.08004 A23 2.09771 -0.00135 -0.00147 -0.00872 -0.01510 2.08261 A24 2.09830 -0.00029 -0.00778 0.00118 -0.00435 2.09396 A25 2.06793 -0.00003 0.01489 -0.00967 0.00213 2.07006 A26 2.09561 0.00057 -0.01216 0.01120 -0.00018 2.09543 A27 2.06059 -0.00188 -0.04334 0.00595 -0.03650 2.02409 A28 2.03680 0.00217 0.04855 0.00145 0.05132 2.08812 A29 1.73320 -0.00091 0.05824 -0.02743 0.01957 1.75277 A30 2.08137 -0.00011 -0.02316 0.00062 -0.02278 2.05859 A31 1.66903 0.00084 -0.02873 0.01938 -0.00478 1.66425 A32 1.73958 -0.00041 0.00890 -0.00899 -0.00096 1.73862 A33 1.85562 -0.00189 -0.01559 0.00329 -0.00965 1.84597 A34 2.28382 0.00365 -0.00414 0.02685 0.01930 2.30312 A35 2.14357 -0.00174 0.01948 -0.02819 -0.01153 2.13204 A36 0.96200 0.00131 0.01434 0.02097 0.01226 0.97426 A37 2.77913 -0.00143 0.00290 -0.02195 -0.04682 2.73230 A38 1.55888 0.00006 -0.02821 0.01346 0.00961 1.56849 A39 1.88511 -0.00276 -0.01395 -0.04988 -0.06562 1.81949 A40 1.81705 0.00001 0.00368 0.00454 0.01665 1.83370 A41 1.48285 0.00111 0.02466 0.00913 0.03963 1.52248 A42 1.88421 0.00075 0.02719 -0.00873 0.01461 1.89882 A43 2.12111 -0.00179 0.01214 -0.00380 0.03382 2.15493 A44 2.16481 0.00178 -0.05081 0.03125 -0.04688 2.11792 A45 1.93710 -0.00190 0.01863 -0.01877 -0.00837 1.92873 A46 1.79950 -0.00292 -0.06405 -0.02937 -0.09764 1.70185 A47 1.40510 0.00417 0.09427 0.04469 0.14585 1.55095 A48 1.88870 -0.00012 0.00163 -0.01066 -0.00553 1.88317 A49 2.21299 -0.00019 -0.03411 0.01279 -0.02780 2.18519 A50 2.08861 0.00049 0.00651 -0.00133 0.00706 2.09567 A51 1.85245 -0.00010 -0.01977 0.01644 -0.00480 1.84765 A52 2.28062 0.00120 0.00048 0.00967 0.00646 2.28708 A53 2.14957 -0.00104 0.01846 -0.01954 -0.00471 2.14486 A54 1.92695 0.00146 0.01791 -0.01336 0.00182 1.92877 D1 2.46432 0.00144 0.00897 0.06558 0.11060 2.57492 D2 1.82014 0.00587 0.32598 0.15989 0.40449 2.22463 D3 -1.53235 -0.00183 0.01160 -0.00196 0.03870 -1.49365 D4 -2.17653 0.00260 0.32861 0.09235 0.33258 -1.84394 D5 0.43672 -0.00035 0.02075 0.02967 0.08502 0.52174 D6 -0.20746 0.00407 0.33777 0.12398 0.37891 0.17145 D7 1.38706 -0.00058 0.06324 0.00471 0.06073 1.44779 D8 -0.71106 0.00090 0.08128 0.02078 0.09695 -0.61411 D9 -2.77200 0.00200 0.09529 0.03045 0.11904 -2.65297 D10 -0.88551 0.00498 0.03942 0.07671 0.11553 -0.76999 D11 -2.98364 0.00647 0.05746 0.09278 0.15175 -2.83189 D12 1.23861 0.00756 0.07147 0.10245 0.17384 1.41244 D13 -2.62773 -0.00466 -0.04153 -0.03269 -0.07269 -2.70042 D14 1.55734 -0.00318 -0.02350 -0.01662 -0.03646 1.52087 D15 -0.50361 -0.00208 -0.00948 -0.00695 -0.01437 -0.51798 D16 -0.62237 -0.00214 -0.16501 -0.05091 -0.22038 -0.84274 D17 2.18188 -0.00030 -0.13521 -0.03073 -0.17113 2.01075 D18 -2.38905 -0.00194 -0.12991 -0.04151 -0.18961 -2.57867 D19 1.45323 -0.00279 -0.12421 -0.05874 -0.20964 1.24359 D20 -2.02571 -0.00096 -0.09441 -0.03855 -0.16039 -2.18610 D21 -0.31346 -0.00259 -0.08911 -0.04934 -0.17887 -0.49234 D22 -2.93303 0.00093 -0.07843 0.00516 -0.06883 -3.00186 D23 -0.12878 0.00276 -0.04863 0.02535 -0.01959 -0.14836 D24 1.58347 0.00113 -0.04333 0.01457 -0.03807 1.54540 D25 -0.36755 0.00177 -0.01988 -0.01029 -0.05842 -0.42597 D26 -1.05091 0.00323 -0.00727 0.04711 0.01175 -1.03916 D27 1.51370 0.00143 0.00228 -0.01952 -0.04767 1.46603 D28 0.91971 -0.00045 0.04314 -0.01339 0.02403 0.94374 D29 -2.69967 -0.00008 -0.00173 0.00382 0.00058 -2.69909 D30 -0.85242 -0.00039 0.05382 -0.02179 0.02893 -0.82349 D31 3.03830 0.00053 0.06401 0.00464 0.06674 3.10503 D32 -0.58108 0.00091 0.01915 0.02185 0.04328 -0.53780 D33 1.26617 0.00060 0.07469 -0.00376 0.07163 1.33780 D34 -1.20293 0.00084 0.09067 0.00215 0.08829 -1.11463 D35 1.46088 0.00122 0.04580 0.01936 0.06484 1.52572 D36 -2.97505 0.00091 0.10135 -0.00625 0.09319 -2.88186 D37 -2.89797 -0.00140 -0.06534 0.00090 -0.06781 -2.96578 D38 0.47705 -0.00153 0.04842 -0.01850 0.02110 0.49815 D39 -0.10221 0.00052 -0.02372 0.01795 -0.01034 -0.11255 D40 -3.01037 0.00039 0.09004 -0.00146 0.07857 -2.93180 D41 1.81349 -0.00004 -0.13100 0.02088 -0.10105 1.71244 D42 -1.09467 -0.00017 -0.01724 0.00147 -0.01214 -1.10681 D43 0.21243 0.00069 0.03470 0.02343 0.06920 0.28163 D44 3.11637 0.00042 0.04144 0.03041 0.06830 -3.09851 D45 -1.16699 0.00011 0.06813 0.00145 0.06455 -1.10244 D46 0.99478 0.00222 0.02177 0.03623 0.02789 1.02267 D47 -1.80154 0.00045 -0.03113 0.04166 0.02866 -1.77287 D48 1.10241 0.00018 -0.02439 0.04864 0.02777 1.13018 D49 3.10223 -0.00013 0.00231 0.01967 0.02402 3.12624 D50 -1.01918 0.00198 -0.04406 0.05446 -0.01265 -1.03183 D51 2.34911 0.00068 0.02087 0.03448 0.07050 2.41960 D52 -1.03013 0.00042 0.02761 0.04146 0.06960 -0.96053 D53 0.96969 0.00011 0.05431 0.01250 0.06585 1.03554 D54 3.13146 0.00222 0.00794 0.04728 0.02919 -3.12254 D55 2.82948 0.00103 -0.02865 0.01310 -0.01066 2.81882 D56 -0.09184 -0.00028 -0.00062 -0.00216 0.00122 -0.09062 D57 -0.07814 0.00077 0.08743 -0.00859 0.07917 0.00103 D58 -2.99946 -0.00054 0.11545 -0.02384 0.09105 -2.90841 D59 -0.62791 0.00248 -0.04425 0.02563 -0.00990 -0.63780 D60 3.00392 0.00148 -0.01670 0.00769 -0.00769 2.99623 D61 1.18182 0.00147 -0.00354 0.00638 0.00162 1.18344 D62 2.73361 0.00128 -0.01679 0.01170 0.00253 2.73614 D63 0.08225 0.00028 0.01075 -0.00624 0.00474 0.08699 D64 -1.73986 0.00028 0.02392 -0.00755 0.01405 -1.72581 D65 1.07538 -0.00044 0.01283 0.01920 0.03205 1.10743 D66 3.09403 -0.00299 -0.01142 -0.01725 -0.02573 3.06830 D67 -1.12186 -0.00157 0.01796 -0.00895 0.00475 -1.11711 D68 -1.01345 0.00148 0.05207 0.01398 0.06704 -0.94641 D69 1.00520 -0.00107 0.02781 -0.02247 0.00926 1.01446 D70 3.07250 0.00035 0.05720 -0.01417 0.03974 3.11223 D71 -3.12516 0.00147 0.08164 0.01029 0.09205 -3.03310 D72 -1.10651 -0.00108 0.05738 -0.02616 0.03427 -1.07223 D73 0.96079 0.00034 0.08677 -0.01786 0.06475 1.02554 D74 2.38812 -0.00167 0.02913 -0.09361 -0.06897 2.31914 D75 1.81215 -0.00051 0.03558 -0.04680 -0.00648 1.80567 D76 -0.14284 0.00044 0.02484 -0.02384 -0.00092 -0.14376 D77 -2.80901 -0.00162 0.06168 -0.06920 0.01066 -2.79836 D78 -0.77360 -0.00033 0.00980 0.01831 0.02085 -0.75275 D79 -1.34957 0.00082 0.01625 0.06513 0.08335 -1.26622 D80 2.97862 0.00178 0.00551 0.08808 0.08891 3.06753 D81 0.31245 -0.00028 0.04235 0.04273 0.10048 0.41293 D82 0.17913 -0.00061 -0.05472 0.06994 0.01702 0.19614 D83 -2.94435 -0.00189 -0.03719 -0.03154 -0.06231 -3.00666 D84 -0.91837 -0.00304 -0.05422 -0.04668 -0.08724 -1.00562 D85 -2.88098 0.00148 0.01136 0.00374 0.03386 -2.84713 D86 0.71880 0.00092 0.07100 0.00340 0.08663 0.80543 D87 0.01800 -0.00164 -0.04875 -0.02125 -0.07449 -0.05649 D88 -1.94461 0.00287 0.01683 0.02918 0.04661 -1.89800 D89 1.65518 0.00231 0.07647 0.02883 0.09938 1.75456 D90 2.01846 -0.00445 -0.05138 -0.07938 -0.13499 1.88347 D91 0.05585 0.00007 0.01420 -0.02895 -0.01389 0.04196 D92 -2.62755 -0.00049 0.07384 -0.02929 0.03889 -2.58866 D93 -1.61330 -0.00355 -0.06755 -0.04487 -0.11955 -1.73286 D94 2.70727 0.00097 -0.00197 0.00556 0.00155 2.70882 D95 0.02387 0.00041 0.05767 0.00521 0.05432 0.07819 D96 -2.00160 0.00327 -0.03608 0.11146 0.08041 -1.92120 D97 1.17525 0.00142 0.05320 -0.10197 -0.04604 1.12921 D98 0.05141 -0.00039 -0.04623 0.07095 0.02494 0.07635 D99 -3.05493 -0.00224 0.04305 -0.14248 -0.10151 3.12675 D100 2.77312 -0.00006 -0.11239 0.07587 -0.03515 2.73798 D101 -0.33321 -0.00192 -0.02311 -0.13756 -0.16159 -0.49480 D102 -0.14537 0.00046 0.06282 -0.08742 -0.02576 -0.17113 D103 2.96428 0.00220 -0.01792 0.10661 0.08807 3.05235 Item Value Threshold Converged? Maximum Force 0.013220 0.000450 NO RMS Force 0.002979 0.000300 NO Maximum Displacement 0.490887 0.001800 NO RMS Displacement 0.094258 0.001200 NO Predicted change in Energy=-2.021792D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.773276 1.623008 -0.035241 2 1 0 -1.907029 2.682305 0.110890 3 1 0 -1.080790 1.393624 -0.844988 4 6 0 -3.119777 0.879236 -0.237663 5 1 0 -3.431416 0.957493 -1.272136 6 1 0 -3.868840 1.359518 0.382229 7 6 0 -1.026059 0.999171 1.195205 8 1 0 -0.139444 1.492741 1.542521 9 6 0 -1.617305 0.077888 2.030955 10 1 0 -1.119087 -0.188766 2.943886 11 6 0 -2.607561 -0.757786 1.526349 12 1 0 -2.867303 -1.658663 2.049681 13 6 0 -3.042911 -0.560589 0.224892 14 1 0 -3.704389 -1.290215 -0.199887 15 6 0 0.707656 -1.345561 0.640403 16 6 0 -0.095834 -0.468980 -0.222481 17 6 0 -1.141292 -1.186526 -0.726394 18 6 0 -1.076369 -2.558724 -0.147616 19 8 0 -0.026006 -2.537885 0.762457 20 1 0 0.297941 0.353944 -0.736312 21 1 0 -1.592174 -1.029415 -1.681691 22 8 0 1.729703 -1.167961 1.224245 23 8 0 -1.785748 -3.503937 -0.295001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077662 0.000000 3 H 1.089883 1.804737 0.000000 4 C 1.551526 2.200751 2.188813 0.000000 5 H 2.173073 2.685423 2.428602 1.083225 0.000000 6 H 2.152927 2.381616 3.046383 1.084451 1.757808 7 C 1.568918 2.187416 2.078697 2.539912 3.446049 8 H 2.275019 2.566902 2.568299 3.525312 4.364157 9 C 2.584741 3.248627 3.207812 2.836584 3.869769 10 H 3.547631 4.109716 4.106214 3.907128 4.943240 11 C 2.966947 3.785300 3.547229 2.460477 3.384145 12 H 4.038955 4.850262 4.570251 3.425875 4.265790 13 C 2.539239 3.437963 2.968756 1.514253 2.167164 14 H 3.499025 4.371271 3.808205 2.247158 2.505279 15 C 3.927330 4.831218 3.592779 4.513309 5.108207 16 C 2.687989 3.649954 2.197032 3.310914 3.776601 17 C 2.961516 4.031780 2.583582 2.901832 3.184229 18 C 4.240895 5.312740 4.013403 4.000399 4.378878 19 O 4.582827 5.586875 4.376438 4.716818 5.287159 20 H 2.528233 3.316762 1.730215 3.493619 3.815689 21 H 3.127130 4.133927 2.613944 2.839320 2.738312 22 O 4.652598 5.412017 4.329239 5.463116 6.114460 23 O 5.133536 6.200730 4.978509 4.582044 4.854624 6 7 8 9 10 6 H 0.000000 7 C 2.978621 0.000000 8 H 3.907994 1.072532 0.000000 9 C 3.070876 1.377248 2.103438 0.000000 10 H 4.064531 2.116065 2.398122 1.073671 0.000000 11 C 2.717133 2.386986 3.340170 1.390534 2.132780 12 H 3.590667 3.344306 4.198782 2.139732 2.452847 13 C 2.096122 2.728012 3.792418 2.387858 3.351460 14 H 2.717902 3.789594 4.846614 3.347279 4.216668 15 C 5.322445 2.968390 3.096346 3.060276 3.159304 16 C 4.236114 2.242904 2.639221 2.773430 3.339378 17 C 3.892416 2.912575 3.651048 3.070554 3.803548 18 C 4.840584 3.803198 4.488737 3.462731 3.895627 19 O 5.486501 3.701099 4.106983 3.314149 3.387007 20 H 4.429941 2.429002 2.584810 3.376705 3.980748 21 H 3.892298 3.565414 4.343644 3.874337 4.725089 22 O 6.200066 3.505927 3.267162 3.661336 3.468658 23 O 5.333959 4.803730 5.572575 4.274098 4.682434 11 12 13 14 15 11 C 0.000000 12 H 1.073741 0.000000 13 C 1.386437 2.136928 0.000000 14 H 2.113387 2.428379 1.072541 0.000000 15 C 3.481529 3.855441 3.854294 4.491692 0.000000 16 C 3.074181 3.776123 2.982247 3.700893 1.469203 17 C 2.721877 3.302820 2.216505 2.618669 2.304785 18 C 2.896564 2.974167 2.828178 2.918619 2.296842 19 O 3.227493 3.240824 3.646970 4.001661 1.405273 20 H 3.846755 4.672377 3.594659 4.360007 2.225202 21 H 3.375843 3.993125 2.441207 2.593302 3.283486 22 O 4.367078 4.696231 4.913802 5.618937 1.190375 23 O 3.396180 3.173694 3.242537 2.931006 3.427919 16 17 18 19 20 16 C 0.000000 17 C 1.364472 0.000000 18 C 2.309563 1.490680 0.000000 19 O 2.292453 2.299285 1.389939 0.000000 20 H 1.047036 2.108207 3.273977 3.273213 0.000000 21 H 2.163889 1.067974 2.226707 3.271425 2.525858 22 O 2.431907 3.471016 3.419102 2.274302 2.865295 23 O 3.474483 2.443730 1.190953 2.268957 4.406786 21 22 23 21 H 0.000000 22 O 4.415713 0.000000 23 O 2.843174 4.485898 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.249545 -0.892620 -0.724984 2 1 0 3.142206 -1.496119 -0.742312 3 1 0 1.652209 -0.997992 -1.630484 4 6 0 2.551514 0.601892 -0.437789 5 1 0 2.841591 1.101327 -1.354193 6 1 0 3.382763 0.652349 0.256844 7 6 0 1.256186 -1.430540 0.363769 8 1 0 1.054105 -2.483777 0.377219 9 6 0 0.906847 -0.695477 1.474830 10 1 0 0.356130 -1.175252 2.261784 11 6 0 0.918201 0.693003 1.400127 12 1 0 0.380419 1.273698 2.125733 13 6 0 1.386552 1.291569 0.240570 14 1 0 1.265453 2.352324 0.138195 15 6 0 -1.637109 -1.060137 -0.186674 16 6 0 -0.424709 -0.752461 -0.957375 17 6 0 -0.287464 0.602666 -1.038484 18 6 0 -1.396335 1.222909 -0.258850 19 8 0 -2.081793 0.167903 0.331945 20 1 0 -0.033027 -1.384703 -1.694356 21 1 0 0.150192 1.129173 -1.858129 22 8 0 -2.174948 -2.089736 0.073417 23 8 0 -1.659685 2.364851 -0.046754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2504382 0.8539459 0.6493107 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 819.2473914681 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.592116420 A.U. after 16 cycles Convg = 0.3570D-08 -V/T = 2.0020 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 0.018768494 -0.029516558 0.016378380 2 1 -0.001267618 0.001382221 -0.002117642 3 1 -0.019596886 0.023961017 -0.004292051 4 6 0.006490581 0.007512995 -0.008722474 5 1 -0.000624651 -0.000724865 0.000833022 6 1 -0.001672306 0.000508300 -0.001788907 7 6 -0.006789438 0.000542015 -0.004828419 8 1 0.000691850 0.003074027 -0.002537359 9 6 0.004938204 -0.000237906 -0.004088258 10 1 -0.002787247 0.002493893 0.001620474 11 6 -0.003835627 -0.002473481 -0.008141445 12 1 0.000611111 0.000980576 -0.000235669 13 6 0.006271779 -0.005247363 0.020638265 14 1 -0.000067348 0.001324042 -0.003455291 15 6 -0.008031740 0.001595907 0.013334583 16 6 -0.000869616 -0.005949132 -0.003557101 17 6 -0.008730103 -0.011060060 -0.009783328 18 6 -0.008842386 0.008632172 0.008420084 19 8 0.005472078 -0.000040549 -0.003793303 20 1 0.016995295 0.008117169 0.000170489 21 1 -0.001773820 -0.000412404 0.001413121 22 8 0.002269879 -0.001394321 -0.002013481 23 8 0.002379514 -0.003067694 -0.003453691 ------------------------------------------------------------------- Cartesian Forces: Max 0.029516558 RMS 0.008210786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012983871 RMS 0.002534965 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.33D-02 DEPred=-2.02D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 1.36D+00 DXNew= 2.9878D+00 4.0661D+00 Trust test= 1.15D+00 RLast= 1.36D+00 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00769 0.01058 0.01194 0.01288 0.01510 Eigenvalues --- 0.01950 0.02073 0.02124 0.02571 0.02662 Eigenvalues --- 0.02736 0.03318 0.03515 0.03771 0.03977 Eigenvalues --- 0.04176 0.04391 0.05076 0.05429 0.05556 Eigenvalues --- 0.05766 0.06161 0.06567 0.07448 0.07798 Eigenvalues --- 0.08273 0.09092 0.09663 0.10646 0.10970 Eigenvalues --- 0.12519 0.14746 0.15421 0.15629 0.16724 Eigenvalues --- 0.21121 0.24885 0.25121 0.25998 0.26729 Eigenvalues --- 0.28720 0.28860 0.31516 0.32273 0.32526 Eigenvalues --- 0.33280 0.34046 0.34196 0.34575 0.35065 Eigenvalues --- 0.35075 0.35093 0.35728 0.36761 0.39942 Eigenvalues --- 0.45282 0.47408 0.50562 0.62607 1.04197 Eigenvalues --- 1.059671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01407791D-02 EMin= 7.69168561D-03 Quartic linear search produced a step of 0.26712. Iteration 1 RMS(Cart)= 0.03465878 RMS(Int)= 0.00699915 Iteration 2 RMS(Cart)= 0.00412941 RMS(Int)= 0.00438806 Iteration 3 RMS(Cart)= 0.00003546 RMS(Int)= 0.00438786 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00438786 Iteration 1 RMS(Cart)= 0.00061628 RMS(Int)= 0.00025459 Iteration 2 RMS(Cart)= 0.00017188 RMS(Int)= 0.00028048 Iteration 3 RMS(Cart)= 0.00006358 RMS(Int)= 0.00030074 Iteration 4 RMS(Cart)= 0.00002418 RMS(Int)= 0.00030951 Iteration 5 RMS(Cart)= 0.00000919 RMS(Int)= 0.00031298 Iteration 6 RMS(Cart)= 0.00000349 RMS(Int)= 0.00031432 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00031483 Iteration 8 RMS(Cart)= 0.00000050 RMS(Int)= 0.00031502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03649 0.00123 0.00222 0.00220 0.00442 2.04091 R2 2.05958 -0.00812 0.01101 -0.02163 -0.00356 2.05602 R3 2.93196 -0.00196 0.00802 -0.00043 0.01184 2.94380 R4 2.96483 -0.01047 0.00183 -0.03064 -0.02872 2.93611 R5 4.15179 0.00472 0.14916 0.11512 0.26641 4.41820 R6 3.26963 0.00558 0.12436 0.12150 0.25166 3.52130 R7 2.04700 -0.00067 -0.00001 -0.00171 -0.00171 2.04528 R8 2.04932 0.00036 0.00015 0.00145 0.00160 2.05092 R9 2.86152 0.00371 -0.00762 0.00860 -0.00236 2.85916 R10 2.02679 0.00116 -0.00163 0.00642 0.00479 2.03158 R11 2.60262 -0.00232 0.00399 0.00214 0.00771 2.61033 R12 4.23848 -0.00324 0.00000 0.00000 0.00000 4.23848 R13 2.02894 -0.00053 0.00045 0.00078 0.00123 2.03017 R14 2.62773 0.00094 -0.00356 0.00397 0.00066 2.62838 R15 2.02908 -0.00109 -0.00004 -0.00025 -0.00029 2.02879 R16 2.61999 -0.00943 0.00691 -0.00433 0.00132 2.62131 R17 2.02681 0.00051 -0.00116 0.00328 0.00211 2.02892 R18 4.18859 -0.00570 0.00000 0.00000 0.00000 4.18859 R19 2.77639 0.00204 -0.00255 0.00122 -0.00078 2.77561 R20 2.65558 -0.00134 0.00499 -0.00785 -0.00458 2.65100 R21 2.24948 0.00075 0.00295 -0.00447 -0.00152 2.24796 R22 2.57848 0.00897 0.00011 0.01770 0.01570 2.59418 R23 1.97861 0.01298 -0.00415 0.04415 0.02750 2.00612 R24 2.81698 -0.00313 0.00330 -0.00717 -0.00321 2.81377 R25 2.01818 -0.00058 0.00134 0.00009 0.00143 2.01961 R26 2.62660 0.00265 0.00197 -0.00190 -0.00127 2.62534 R27 2.25057 0.00144 0.00085 -0.00035 0.00050 2.25108 A1 1.96761 -0.00423 -0.01205 -0.03457 -0.05133 1.91629 A2 1.96188 -0.00127 -0.02012 -0.02032 -0.04619 1.91569 A3 1.92156 -0.00011 -0.00912 0.00231 -0.00136 1.92019 A4 1.93220 0.00059 0.02075 -0.00621 0.02414 1.95634 A5 1.76847 0.00545 0.03862 0.04658 0.07813 1.84661 A6 1.90185 0.00034 -0.00907 0.02081 0.00576 1.90760 A7 1.82633 -0.00469 -0.07663 -0.06420 -0.13344 1.69289 A8 2.19704 -0.00240 -0.06861 -0.06741 -0.13625 2.06079 A9 1.91733 0.00083 -0.00055 0.01821 0.01627 1.93360 A10 1.88869 -0.00012 -0.01870 -0.00002 -0.02107 1.86762 A11 1.95186 0.00047 0.01015 -0.00340 0.01211 1.96398 A12 1.89144 -0.00066 0.00185 -0.00879 -0.00620 1.88523 A13 1.95521 0.00098 0.00710 -0.00343 0.00054 1.95575 A14 1.85622 -0.00166 -0.00044 -0.00360 -0.00436 1.85186 A15 2.05408 -0.00118 0.00849 -0.01246 -0.00565 2.04843 A16 2.13819 0.00023 -0.00127 -0.00525 -0.00370 2.13449 A17 1.53287 0.00006 0.01377 0.00202 0.01281 1.54568 A18 2.05580 0.00082 -0.00346 0.01531 0.01037 2.06617 A19 1.73459 0.00090 -0.01370 0.00601 -0.00315 1.73144 A20 1.69486 -0.00054 -0.01153 -0.00096 -0.01399 1.68087 A21 2.07476 -0.00008 -0.00508 0.00532 -0.00090 2.07386 A22 2.08004 0.00166 0.00331 0.00500 0.00992 2.08996 A23 2.08261 -0.00095 -0.00403 0.00249 -0.00260 2.08001 A24 2.09396 0.00017 -0.00116 0.00074 0.00058 2.09454 A25 2.07006 -0.00085 0.00057 -0.00305 -0.00389 2.06617 A26 2.09543 0.00088 -0.00005 0.00252 0.00293 2.09836 A27 2.02409 -0.00064 -0.00975 0.01184 0.00270 2.02679 A28 2.08812 0.00016 0.01371 -0.01777 -0.00375 2.08437 A29 1.75277 -0.00182 0.00523 -0.01749 -0.01689 1.73587 A30 2.05859 0.00078 -0.00609 0.01743 0.01122 2.06981 A31 1.66425 0.00268 -0.00128 0.01007 0.01067 1.67492 A32 1.73862 -0.00135 -0.00026 -0.01376 -0.01376 1.72486 A33 1.84597 -0.00086 -0.00258 0.00959 0.00739 1.85337 A34 2.30312 0.00113 0.00515 0.00030 0.00425 2.30736 A35 2.13204 -0.00013 -0.00308 -0.00547 -0.00972 2.12232 A36 0.97426 -0.00180 0.00328 -0.00586 -0.01001 0.96425 A37 2.73230 -0.00181 -0.01251 -0.02721 -0.04765 2.68465 A38 1.56849 0.00169 0.00257 0.01129 0.01932 1.58781 A39 1.81949 -0.00016 -0.01753 -0.02936 -0.04707 1.77241 A40 1.83370 -0.00013 0.00445 0.00571 0.01255 1.84625 A41 1.52248 -0.00060 0.01059 -0.01155 -0.00026 1.52222 A42 1.89882 -0.00090 0.00390 -0.00420 -0.00240 1.89642 A43 2.15493 -0.00239 0.00903 -0.01391 0.00227 2.15720 A44 2.11792 0.00381 -0.01252 0.03649 0.01701 2.13493 A45 1.92873 -0.00223 -0.00224 -0.00883 -0.01366 1.91507 A46 1.70185 -0.00057 -0.02608 -0.02221 -0.05002 1.65183 A47 1.55095 0.00158 0.03896 0.01168 0.05229 1.60324 A48 1.88317 -0.00036 -0.00148 -0.00173 -0.00229 1.88088 A49 2.18519 0.00043 -0.00743 0.00747 -0.00145 2.18374 A50 2.09567 0.00052 0.00189 0.00301 0.00571 2.10138 A51 1.84765 0.00000 -0.00128 0.00873 0.00614 1.85379 A52 2.28708 0.00107 0.00173 0.00675 0.00541 2.29249 A53 2.14486 -0.00080 -0.00126 -0.00385 -0.00815 2.13671 A54 1.92877 0.00279 0.00049 0.00504 0.00409 1.93286 D1 2.57492 0.00261 0.02954 0.03936 0.07366 2.64858 D2 2.22463 0.00020 0.10805 0.04904 0.13393 2.35856 D3 -1.49365 -0.00195 0.01034 -0.02009 -0.00698 -1.50063 D4 -1.84394 -0.00437 0.08884 -0.01041 0.05330 -1.79065 D5 0.52174 0.00147 0.02271 0.02513 0.05539 0.57714 D6 0.17145 -0.00094 0.10122 0.03481 0.11567 0.28712 D7 1.44779 -0.00095 0.01622 0.03058 0.04390 1.49168 D8 -0.61411 -0.00055 0.02590 0.03086 0.05469 -0.55942 D9 -2.65297 0.00128 0.03180 0.03720 0.06617 -2.58680 D10 -0.76999 0.00524 0.03086 0.09773 0.12736 -0.64263 D11 -2.83189 0.00563 0.04054 0.09801 0.13815 -2.69373 D12 1.41244 0.00747 0.04644 0.10435 0.14963 1.56207 D13 -2.70042 -0.00169 -0.01942 0.03464 0.01629 -2.68412 D14 1.52087 -0.00130 -0.00974 0.03492 0.02709 1.54796 D15 -0.51798 0.00054 -0.00384 0.04126 0.03856 -0.47942 D16 -0.84274 -0.00006 -0.05887 -0.02612 -0.08743 -0.93017 D17 2.01075 -0.00045 -0.04571 -0.03330 -0.08165 1.92910 D18 -2.57867 -0.00104 -0.05065 -0.03337 -0.09026 -2.66892 D19 1.24359 -0.00206 -0.05600 -0.04004 -0.10492 1.13867 D20 -2.18610 -0.00246 -0.04284 -0.04722 -0.09914 -2.28524 D21 -0.49234 -0.00305 -0.04778 -0.04728 -0.10774 -0.60008 D22 -3.00186 0.00138 -0.01839 -0.01615 -0.03294 -3.03480 D23 -0.14836 0.00099 -0.00523 -0.02333 -0.02716 -0.17553 D24 1.54540 0.00039 -0.01017 -0.02339 -0.03577 1.50963 D25 -0.42597 0.00003 -0.01561 -0.01272 -0.03258 -0.45854 D26 -1.03916 0.00176 0.00314 0.04538 0.04264 -0.99652 D27 1.46603 -0.00092 -0.01273 -0.01245 -0.02881 1.43722 D28 0.94374 -0.00122 0.00642 -0.03863 -0.03426 0.90948 D29 -2.69909 -0.00038 0.00015 -0.00955 -0.00949 -2.70858 D30 -0.82349 -0.00314 0.00773 -0.04424 -0.03823 -0.86171 D31 3.10503 0.00097 0.01783 -0.01983 -0.00282 3.10221 D32 -0.53780 0.00181 0.01156 0.00926 0.02195 -0.51585 D33 1.33780 -0.00095 0.01913 -0.02544 -0.00679 1.33102 D34 -1.11463 -0.00032 0.02359 -0.03457 -0.01269 -1.12732 D35 1.52572 0.00052 0.01732 -0.00548 0.01208 1.53780 D36 -2.88186 -0.00224 0.02489 -0.04018 -0.01666 -2.89852 D37 -2.96578 0.00174 -0.01811 0.04589 0.02655 -2.93923 D38 0.49815 -0.00026 0.00564 0.00172 0.00423 0.50238 D39 -0.11255 0.00103 -0.00276 0.03437 0.02986 -0.08269 D40 -2.93180 -0.00097 0.02099 -0.00980 0.00753 -2.92427 D41 1.71244 0.00198 -0.02699 0.04486 0.02074 1.73318 D42 -1.10681 -0.00002 -0.00324 0.00068 -0.00158 -1.10840 D43 0.28163 0.00022 0.01848 0.01289 0.03120 0.31283 D44 -3.09851 -0.00019 0.01825 0.01953 0.03690 -3.06161 D45 -1.10244 -0.00131 0.01724 0.00510 0.01995 -1.08249 D46 1.02267 0.00247 0.00745 0.04042 0.03910 1.06177 D47 -1.77287 0.00136 0.00766 0.02493 0.03494 -1.73794 D48 1.13018 0.00095 0.00742 0.03157 0.04063 1.17081 D49 3.12624 -0.00016 0.00642 0.01714 0.02369 -3.13326 D50 -1.03183 0.00362 -0.00338 0.05246 0.04284 -0.98899 D51 2.41960 0.00043 0.01883 0.00781 0.02848 2.44808 D52 -0.96053 0.00003 0.01859 0.01445 0.03417 -0.92636 D53 1.03554 -0.00109 0.01759 0.00002 0.01722 1.05276 D54 -3.12254 0.00269 0.00780 0.03534 0.03637 -3.08616 D55 2.81882 0.00139 -0.00285 0.00681 0.00581 2.82463 D56 -0.09062 0.00033 0.00033 0.00549 0.00722 -0.08340 D57 0.00103 -0.00079 0.02115 -0.03809 -0.01692 -0.01589 D58 -2.90841 -0.00185 0.02432 -0.03942 -0.01551 -2.92392 D59 -0.63780 0.00174 -0.00264 0.00903 0.00979 -0.62801 D60 2.99623 0.00109 -0.00205 -0.00906 -0.01032 2.98591 D61 1.18344 0.00094 0.00043 -0.00288 -0.00315 1.18029 D62 2.73614 0.00078 0.00068 0.00794 0.01153 2.74767 D63 0.08699 0.00013 0.00127 -0.01015 -0.00858 0.07840 D64 -1.72581 -0.00002 0.00375 -0.00397 -0.00141 -1.72721 D65 1.10743 -0.00030 0.00856 0.01640 0.02477 1.13220 D66 3.06830 -0.00163 -0.00687 0.00168 -0.00309 3.06521 D67 -1.11711 -0.00091 0.00127 0.00517 0.00582 -1.11129 D68 -0.94641 0.00004 0.01791 0.00507 0.02275 -0.92366 D69 1.01446 -0.00129 0.00247 -0.00964 -0.00511 1.00935 D70 3.11223 -0.00057 0.01062 -0.00615 0.00380 3.11604 D71 -3.03310 -0.00116 0.02459 -0.01265 0.01139 -3.02171 D72 -1.07223 -0.00248 0.00916 -0.02737 -0.01646 -1.08870 D73 1.02554 -0.00176 0.01730 -0.02388 -0.00755 1.01799 D74 2.31914 -0.00060 -0.01842 -0.00788 -0.02445 2.29469 D75 1.80567 0.00149 -0.00173 0.04513 0.04485 1.85052 D76 -0.14376 0.00208 -0.00025 0.05411 0.05306 -0.09070 D77 -2.79836 -0.00015 0.00285 0.00589 0.01286 -2.78550 D78 -0.75275 -0.00287 0.00557 -0.08272 -0.07649 -0.82924 D79 -1.26622 -0.00077 0.02227 -0.02971 -0.00719 -1.27341 D80 3.06753 -0.00019 0.02375 -0.02073 0.00102 3.06855 D81 0.41293 -0.00242 0.02684 -0.06895 -0.03918 0.37375 D82 0.19614 -0.00305 0.00455 -0.08243 -0.07685 0.11929 D83 -3.00666 -0.00099 -0.01664 -0.01650 -0.03100 -3.03766 D84 -1.00562 -0.00002 -0.02331 -0.00222 -0.02028 -1.02590 D85 -2.84713 0.00179 0.00904 0.02812 0.04377 -2.80336 D86 0.80543 0.00051 0.02314 0.01043 0.03819 0.84362 D87 -0.05649 -0.00133 -0.01990 -0.00576 -0.02676 -0.08325 D88 -1.89800 0.00047 0.01245 0.02458 0.03730 -1.86070 D89 1.75456 -0.00080 0.02655 0.00689 0.03171 1.78627 D90 1.88347 -0.00195 -0.03606 -0.03823 -0.07539 1.80808 D91 0.04196 -0.00015 -0.00371 -0.00789 -0.01134 0.03063 D92 -2.58866 -0.00142 0.01039 -0.02558 -0.01692 -2.60559 D93 -1.73286 -0.00179 -0.03194 -0.00758 -0.04059 -1.77345 D94 2.70882 0.00001 0.00041 0.02276 0.02347 2.73229 D95 0.07819 -0.00126 0.01451 0.00507 0.01788 0.09607 D96 -1.92120 0.00084 0.02148 -0.02287 0.00000 -1.92120 D97 1.12921 0.00418 -0.01230 0.12422 0.11256 1.24177 D98 0.07635 -0.00193 0.00666 -0.04221 -0.03521 0.04114 D99 3.12675 0.00140 -0.02711 0.10487 0.07735 -3.07909 D100 2.73798 -0.00075 -0.00939 -0.02395 -0.03226 2.70571 D101 -0.49480 0.00259 -0.04317 0.12314 0.08029 -0.41451 D102 -0.17113 0.00284 -0.00688 0.07779 0.07019 -0.10094 D103 3.05235 -0.00027 0.02353 -0.05491 -0.03070 3.02165 Item Value Threshold Converged? Maximum Force 0.012921 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.266230 0.001800 NO RMS Displacement 0.035984 0.001200 NO Predicted change in Energy=-7.835855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.765832 1.627460 -0.024883 2 1 0 -1.971007 2.670256 0.167173 3 1 0 -1.098104 1.534507 -0.878838 4 6 0 -3.103350 0.858557 -0.240633 5 1 0 -3.424702 0.928680 -1.271763 6 1 0 -3.851683 1.343624 0.377899 7 6 0 -1.003958 1.005016 1.177681 8 1 0 -0.108200 1.500994 1.505389 9 6 0 -1.585048 0.075715 2.018398 10 1 0 -1.084860 -0.177965 2.934707 11 6 0 -2.580303 -0.766304 1.533609 12 1 0 -2.830074 -1.664516 2.065985 13 6 0 -3.030781 -0.575714 0.235576 14 1 0 -3.689621 -1.307553 -0.192313 15 6 0 0.654137 -1.342903 0.682336 16 6 0 -0.095276 -0.478077 -0.238424 17 6 0 -1.146746 -1.193559 -0.755168 18 6 0 -1.123158 -2.547362 -0.135707 19 8 0 -0.070421 -2.540889 0.770807 20 1 0 0.333412 0.348843 -0.747741 21 1 0 -1.569641 -1.050414 -1.726176 22 8 0 1.658158 -1.174786 1.297766 23 8 0 -1.800253 -3.509688 -0.321376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080002 0.000000 3 H 1.087998 1.773703 0.000000 4 C 1.557792 2.175031 2.210255 0.000000 5 H 2.189715 2.686420 2.436078 1.082318 0.000000 6 H 2.143262 2.311126 3.032824 1.085299 1.753817 7 C 1.553721 2.174704 2.125675 2.537817 3.444649 8 H 2.259528 2.574499 2.581776 3.525938 4.363404 9 C 2.572080 3.210552 3.280117 2.832191 3.864846 10 H 3.533052 4.069013 4.180414 3.902751 4.939020 11 C 2.970248 3.748111 3.648362 2.462050 3.384685 12 H 4.042456 4.809754 4.680325 3.429441 4.268349 13 C 2.553803 3.415278 3.070862 1.513002 2.165743 14 H 3.513303 4.348083 3.906991 2.244567 2.497224 15 C 3.896084 4.823092 3.713098 4.451630 5.061177 16 C 2.696229 3.687123 2.338010 3.291673 3.759233 17 C 2.979049 4.056992 2.731300 2.881705 3.155923 18 C 4.225453 5.294726 4.149039 3.941124 4.320948 19 O 4.569757 5.579663 4.515121 4.666680 5.240344 20 H 2.562072 3.396523 1.863390 3.511168 3.838519 21 H 3.178663 4.193954 2.760823 2.864136 2.750373 22 O 4.617975 5.406795 4.435635 5.401215 6.071451 23 O 5.145813 6.201576 5.123249 4.559183 4.820911 6 7 8 9 10 6 H 0.000000 7 C 2.977222 0.000000 8 H 3.912757 1.075066 0.000000 9 C 3.071884 1.381330 2.115580 0.000000 10 H 4.062981 2.119701 2.411580 1.074320 0.000000 11 C 2.721006 2.397733 3.354509 1.390881 2.132034 12 H 3.597531 3.354129 4.212281 2.140270 2.451588 13 C 2.092365 2.737569 3.803501 2.385992 3.351138 14 H 2.716642 3.799690 4.857643 3.351105 4.223625 15 C 5.254762 2.916739 3.057176 2.968414 3.074795 16 C 4.220077 2.242905 2.637759 2.760317 3.337380 17 C 3.877863 2.930874 3.667329 3.081531 3.827589 18 C 4.780001 3.789273 4.484699 3.425499 3.878525 19 O 5.435234 3.689238 4.108267 3.270657 3.360798 20 H 4.446535 2.434414 2.568865 3.377368 3.981137 21 H 3.919983 3.602385 4.369039 3.910274 4.766552 22 O 6.127552 3.442792 3.212931 3.549851 3.346248 23 O 5.315260 4.823257 5.595270 4.286720 4.713199 11 12 13 14 15 11 C 0.000000 12 H 1.073589 0.000000 13 C 1.387136 2.139199 0.000000 14 H 2.121873 2.442572 1.073661 0.000000 15 C 3.393926 3.762664 3.790355 4.431082 0.000000 16 C 3.065703 3.767898 2.975131 3.689101 1.468789 17 C 2.734252 3.318779 2.216505 2.606916 2.309091 18 C 2.842896 2.922401 2.768443 2.850800 2.297541 19 O 3.167101 3.171940 3.593344 3.943010 1.402847 20 H 3.864951 4.688103 3.624847 4.385993 2.238301 21 H 3.424669 4.043056 2.491735 2.629291 3.291150 22 O 4.264626 4.579762 4.844924 5.553080 1.189570 23 O 3.402294 3.188210 3.229954 2.904439 3.424387 16 17 18 19 20 16 C 0.000000 17 C 1.372781 0.000000 18 C 2.312797 1.488983 0.000000 19 O 2.296597 2.302688 1.389268 0.000000 20 H 1.061591 2.137738 3.299119 3.289319 0.000000 21 H 2.171343 1.068732 2.229303 3.271713 2.556730 22 O 2.433067 3.475972 3.416802 2.265372 2.874109 23 O 3.479151 2.445343 1.191218 2.263571 4.429738 21 22 23 21 H 0.000000 22 O 4.424747 0.000000 23 O 2.841598 4.475935 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283314 -0.821035 -0.711584 2 1 0 3.224783 -1.347968 -0.662784 3 1 0 1.826929 -0.971656 -1.687682 4 6 0 2.507352 0.687956 -0.396194 5 1 0 2.793585 1.228603 -1.289046 6 1 0 3.329815 0.746039 0.309536 7 6 0 1.285464 -1.418307 0.318761 8 1 0 1.114560 -2.479117 0.283526 9 6 0 0.883701 -0.725510 1.444235 10 1 0 0.346570 -1.251294 2.211832 11 6 0 0.848293 0.664755 1.422782 12 1 0 0.277172 1.198731 2.158501 13 6 0 1.317480 1.318955 0.293166 14 1 0 1.160082 2.377757 0.210034 15 6 0 -1.568077 -1.091048 -0.188754 16 6 0 -0.396062 -0.739967 -1.001445 17 6 0 -0.296177 0.627916 -1.060153 18 6 0 -1.397160 1.199625 -0.236710 19 8 0 -2.068938 0.117422 0.317921 20 1 0 0.008093 -1.371386 -1.753072 21 1 0 0.108100 1.180183 -1.880975 22 8 0 -2.073148 -2.135001 0.076088 23 8 0 -1.732720 2.326338 -0.044569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2469493 0.8687568 0.6576153 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.0629987548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.600533197 A.U. after 14 cycles Convg = 0.4142D-08 -V/T = 2.0021 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 0.009070145 -0.017629064 0.010661984 2 1 0.000045877 0.001222096 0.000431739 3 1 -0.012911960 0.011688019 0.000167037 4 6 0.004946001 0.007191845 -0.005678108 5 1 0.000850495 -0.000488709 0.000115643 6 1 -0.001974386 -0.000264971 -0.002121500 7 6 -0.004584137 -0.004177981 -0.006706575 8 1 -0.001253867 0.001252199 -0.001544430 9 6 0.004709195 0.002642398 -0.002627973 10 1 -0.002120782 0.002187346 0.000546673 11 6 -0.003863966 -0.000706165 -0.009263825 12 1 0.000420593 0.001163321 -0.000016809 13 6 0.007753448 -0.004342834 0.016982512 14 1 0.000121692 0.001683108 -0.001900339 15 6 -0.002669383 -0.003843294 0.005706078 16 6 -0.005776002 0.001942771 -0.008334992 17 6 -0.003510250 -0.004689139 -0.000712262 18 6 0.004001490 0.000268881 -0.005788069 19 8 -0.000809480 0.004847597 0.001817816 20 1 0.010143220 -0.001395731 0.004388492 21 1 -0.003101587 -0.000068064 0.002883344 22 8 0.003244824 0.001768944 0.000689828 23 8 -0.002731182 -0.000252573 0.000303735 ------------------------------------------------------------------- Cartesian Forces: Max 0.017629064 RMS 0.005353562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010017354 RMS 0.001801423 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.42D-03 DEPred=-7.84D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 6.80D-01 DXNew= 5.0249D+00 2.0394D+00 Trust test= 1.07D+00 RLast= 6.80D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.01048 0.01221 0.01322 0.01591 Eigenvalues --- 0.01955 0.02064 0.02484 0.02625 0.02707 Eigenvalues --- 0.03027 0.03436 0.03576 0.03912 0.04030 Eigenvalues --- 0.04098 0.04385 0.04964 0.05316 0.05400 Eigenvalues --- 0.05720 0.06150 0.06682 0.07515 0.07730 Eigenvalues --- 0.08276 0.08730 0.09613 0.10356 0.10720 Eigenvalues --- 0.12280 0.14746 0.15395 0.15615 0.16854 Eigenvalues --- 0.20926 0.25007 0.25415 0.26271 0.26456 Eigenvalues --- 0.27762 0.28819 0.31393 0.32342 0.33236 Eigenvalues --- 0.33508 0.34087 0.34203 0.34816 0.35066 Eigenvalues --- 0.35077 0.35087 0.35742 0.36976 0.40096 Eigenvalues --- 0.45184 0.47243 0.50516 0.61619 1.04303 Eigenvalues --- 1.059631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.23748232D-03 EMin= 6.51944359D-03 Quartic linear search produced a step of 0.68677. Iteration 1 RMS(Cart)= 0.04797020 RMS(Int)= 0.00696017 Iteration 2 RMS(Cart)= 0.00447532 RMS(Int)= 0.00240463 Iteration 3 RMS(Cart)= 0.00002968 RMS(Int)= 0.00240434 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00240434 Iteration 1 RMS(Cart)= 0.00033716 RMS(Int)= 0.00013649 Iteration 2 RMS(Cart)= 0.00009142 RMS(Int)= 0.00015030 Iteration 3 RMS(Cart)= 0.00003455 RMS(Int)= 0.00016135 Iteration 4 RMS(Cart)= 0.00001348 RMS(Int)= 0.00016627 Iteration 5 RMS(Cart)= 0.00000525 RMS(Int)= 0.00016827 Iteration 6 RMS(Cart)= 0.00000205 RMS(Int)= 0.00016906 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00016937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04091 0.00125 0.00304 0.00531 0.00835 2.04926 R2 2.05602 -0.00535 -0.00245 -0.00842 -0.00632 2.04970 R3 2.94380 -0.00455 0.00813 -0.01751 -0.00743 2.93637 R4 2.93611 -0.00911 -0.01972 -0.04277 -0.06222 2.87389 R5 4.41820 0.00061 0.18296 0.07340 0.25497 4.67317 R6 3.52130 0.00431 0.17283 0.09679 0.27411 3.79541 R7 2.04528 -0.00039 -0.00118 0.00000 -0.00118 2.04410 R8 2.05092 0.00003 0.00110 0.00019 0.00129 2.05221 R9 2.85916 0.00282 -0.00162 0.01105 0.00816 2.86732 R10 2.03158 -0.00094 0.00329 -0.00417 -0.00088 2.03070 R11 2.61033 -0.00533 0.00530 -0.01399 -0.00785 2.60249 R12 4.23848 -0.00245 0.00000 0.00000 0.00000 4.23848 R13 2.03017 -0.00104 0.00084 -0.00275 -0.00191 2.02826 R14 2.62838 0.00016 0.00045 0.00117 0.00140 2.62978 R15 2.02879 -0.00108 -0.00020 -0.00281 -0.00301 2.02578 R16 2.62131 -0.01002 0.00091 -0.01137 -0.01146 2.60985 R17 2.02892 -0.00046 0.00145 -0.00200 -0.00055 2.02838 R18 4.18859 -0.00419 0.00000 0.00000 0.00000 4.18859 R19 2.77561 0.00273 -0.00054 0.00890 0.00884 2.78445 R20 2.65100 -0.00193 -0.00315 -0.00341 -0.00803 2.64297 R21 2.24796 0.00335 -0.00104 0.00481 0.00376 2.25173 R22 2.59418 0.00130 0.01078 0.00521 0.01612 2.61030 R23 2.00612 0.00153 0.01889 0.02118 0.03526 2.04137 R24 2.81377 -0.00297 -0.00220 -0.01138 -0.01313 2.80064 R25 2.01961 -0.00140 0.00098 -0.00544 -0.00446 2.01515 R26 2.62534 0.00204 -0.00087 0.00543 0.00352 2.62886 R27 2.25108 0.00171 0.00034 0.00270 0.00304 2.25412 A1 1.91629 -0.00193 -0.03525 -0.02131 -0.05966 1.85663 A2 1.91569 -0.00040 -0.03172 -0.00631 -0.04055 1.87514 A3 1.92019 -0.00051 -0.00094 -0.01358 -0.00977 1.91042 A4 1.95634 -0.00060 0.01658 -0.01784 -0.00107 1.95528 A5 1.84661 0.00251 0.05366 0.03366 0.08309 1.92969 A6 1.90760 0.00103 0.00395 0.02666 0.02627 1.93387 A7 1.69289 -0.00161 -0.09164 -0.04724 -0.13405 1.55884 A8 2.06079 -0.00145 -0.09357 -0.05433 -0.14427 1.91652 A9 1.93360 0.00043 0.01117 0.00368 0.01456 1.94816 A10 1.86762 0.00091 -0.01447 0.00977 -0.00504 1.86258 A11 1.96398 -0.00101 0.00832 -0.01162 -0.00246 1.96152 A12 1.88523 -0.00064 -0.00426 -0.00757 -0.01159 1.87364 A13 1.95575 0.00147 0.00037 0.00608 0.00552 1.96127 A14 1.85186 -0.00126 -0.00299 -0.00025 -0.00313 1.84873 A15 2.04843 -0.00096 -0.00388 -0.00886 -0.01396 2.03447 A16 2.13449 0.00039 -0.00254 0.00141 0.00043 2.13491 A17 1.54568 0.00084 0.00880 0.00128 0.00815 1.55384 A18 2.06617 0.00022 0.00712 0.00128 0.00782 2.07399 A19 1.73144 0.00024 -0.00217 0.00611 0.00650 1.73794 A20 1.68087 0.00018 -0.00961 0.01430 0.00439 1.68525 A21 2.07386 0.00006 -0.00062 0.00451 0.00313 2.07699 A22 2.08996 0.00035 0.00681 -0.00748 -0.00006 2.08990 A23 2.08001 -0.00009 -0.00179 0.00973 0.00748 2.08748 A24 2.09454 -0.00028 0.00040 -0.00541 -0.00418 2.09036 A25 2.06617 -0.00044 -0.00267 -0.00003 -0.00402 2.06215 A26 2.09836 0.00080 0.00202 0.00727 0.00985 2.10821 A27 2.02679 -0.00022 0.00186 0.01662 0.01902 2.04581 A28 2.08437 -0.00048 -0.00258 -0.01998 -0.02350 2.06087 A29 1.73587 -0.00061 -0.01160 -0.02495 -0.04002 1.69585 A30 2.06981 0.00072 0.00771 0.01266 0.02045 2.09026 A31 1.67492 0.00198 0.00733 0.02093 0.02960 1.70451 A32 1.72486 -0.00131 -0.00945 -0.01399 -0.02385 1.70101 A33 1.85337 -0.00186 0.00508 -0.01183 -0.00594 1.84743 A34 2.30736 -0.00089 0.00292 -0.00861 -0.00664 2.30072 A35 2.12232 0.00275 -0.00667 0.01955 0.01202 2.13435 A36 0.96425 -0.00192 -0.00687 -0.00812 -0.01928 0.94497 A37 2.68465 -0.00244 -0.03273 -0.03613 -0.07306 2.61160 A38 1.58781 0.00102 0.01327 0.01027 0.02267 1.61048 A39 1.77241 -0.00047 -0.03233 -0.03491 -0.06706 1.70535 A40 1.84625 -0.00040 0.00862 0.00495 0.01354 1.85979 A41 1.52222 -0.00040 -0.00018 -0.01458 -0.01565 1.50657 A42 1.89642 0.00034 -0.00165 0.00036 -0.00418 1.89223 A43 2.15720 -0.00270 0.00156 -0.02198 -0.01797 2.13923 A44 2.13493 0.00287 0.01168 0.04194 0.05064 2.18557 A45 1.91507 -0.00135 -0.00938 -0.01400 -0.02430 1.89078 A46 1.65183 0.00038 -0.03435 -0.00261 -0.03884 1.61299 A47 1.60324 -0.00005 0.03591 -0.00498 0.03154 1.63477 A48 1.88088 0.00019 -0.00157 0.00323 0.00238 1.88326 A49 2.18374 0.00089 -0.00100 0.01720 0.01546 2.19920 A50 2.10138 -0.00060 0.00392 -0.01056 -0.00636 2.09502 A51 1.85379 -0.00036 0.00422 -0.00762 -0.00516 1.84863 A52 2.29249 -0.00104 0.00372 -0.00391 -0.00347 2.28902 A53 2.13671 0.00145 -0.00560 0.01483 0.00585 2.14256 A54 1.93286 0.00165 0.00281 0.00693 0.00882 1.94168 D1 2.64858 0.00037 0.05058 0.01584 0.06677 2.71535 D2 2.35856 -0.00034 0.09198 0.01267 0.09330 2.45187 D3 -1.50063 -0.00192 -0.00479 -0.01946 -0.02309 -1.52372 D4 -1.79065 -0.00263 0.03660 -0.02263 0.00344 -1.78720 D5 0.57714 0.00056 0.03804 0.02395 0.06551 0.64265 D6 0.28712 -0.00015 0.07944 0.02078 0.09204 0.37916 D7 1.49168 -0.00006 0.03015 0.06154 0.09073 1.58241 D8 -0.55942 -0.00007 0.03756 0.06289 0.09977 -0.45965 D9 -2.58680 0.00145 0.04544 0.06354 0.10793 -2.47887 D10 -0.64263 0.00310 0.08746 0.10536 0.19206 -0.45057 D11 -2.69373 0.00309 0.09488 0.10672 0.20110 -2.49263 D12 1.56207 0.00461 0.10276 0.10736 0.20926 1.77133 D13 -2.68412 -0.00029 0.01119 0.05761 0.06952 -2.61460 D14 1.54796 -0.00029 0.01860 0.05896 0.07856 1.62652 D15 -0.47942 0.00122 0.02648 0.05960 0.08672 -0.39270 D16 -0.93017 0.00058 -0.06004 -0.02030 -0.08218 -1.01235 D17 1.92910 -0.00083 -0.05608 -0.04513 -0.10312 1.82598 D18 -2.66892 -0.00007 -0.06199 -0.02731 -0.09272 -2.76165 D19 1.13867 -0.00054 -0.07205 -0.03347 -0.11130 1.02737 D20 -2.28524 -0.00195 -0.06809 -0.05829 -0.13224 -2.41747 D21 -0.60008 -0.00119 -0.07399 -0.04048 -0.12184 -0.72192 D22 -3.03480 0.00074 -0.02262 -0.02087 -0.04241 -3.07721 D23 -0.17553 -0.00067 -0.01866 -0.04570 -0.06335 -0.23888 D24 1.50963 0.00009 -0.02456 -0.02788 -0.05296 1.45668 D25 -0.45854 0.00052 -0.02237 -0.00904 -0.03011 -0.48866 D26 -0.99652 0.00121 0.02928 0.04466 0.07105 -0.92547 D27 1.43722 -0.00030 -0.01979 -0.00863 -0.02596 1.41125 D28 0.90948 -0.00064 -0.02353 -0.04977 -0.07393 0.83555 D29 -2.70858 -0.00041 -0.00652 -0.02573 -0.03202 -2.74060 D30 -0.86171 -0.00253 -0.02625 -0.06490 -0.09099 -0.95271 D31 3.10221 0.00031 -0.00194 -0.04921 -0.05176 3.05045 D32 -0.51585 0.00053 0.01508 -0.02517 -0.00985 -0.52570 D33 1.33102 -0.00158 -0.00466 -0.06434 -0.06882 1.26219 D34 -1.12732 -0.00044 -0.00872 -0.05522 -0.06468 -1.19201 D35 1.53780 -0.00021 0.00829 -0.03118 -0.02277 1.51503 D36 -2.89852 -0.00232 -0.01144 -0.07036 -0.08174 -2.98026 D37 -2.93923 0.00223 0.01823 0.04531 0.06262 -2.87660 D38 0.50238 0.00105 0.00290 0.01853 0.01913 0.52150 D39 -0.08269 0.00062 0.02051 0.01869 0.03785 -0.04483 D40 -2.92427 -0.00056 0.00517 -0.00810 -0.00564 -2.92991 D41 1.73318 0.00107 0.01424 0.03448 0.05004 1.78323 D42 -1.10840 -0.00011 -0.00109 0.00770 0.00655 -1.10185 D43 0.31283 -0.00012 0.02143 0.01118 0.02860 0.34143 D44 -3.06161 -0.00100 0.02534 0.01678 0.04392 -3.01769 D45 -1.08249 -0.00095 0.01370 0.00505 0.01768 -1.06481 D46 1.06177 0.00189 0.02685 0.04512 0.06767 1.12944 D47 -1.73794 0.00070 0.02399 0.01960 0.04095 -1.69698 D48 1.17081 -0.00018 0.02791 0.02521 0.05627 1.22708 D49 -3.13326 -0.00013 0.01627 0.01348 0.03003 -3.10322 D50 -0.98899 0.00271 0.02942 0.05354 0.08002 -0.90897 D51 2.44808 0.00037 0.01956 0.01332 0.03022 2.47830 D52 -0.92636 -0.00051 0.02347 0.01892 0.04553 -0.88082 D53 1.05276 -0.00045 0.01183 0.00719 0.01929 1.07205 D54 -3.08616 0.00238 0.02498 0.04725 0.06928 -3.01688 D55 2.82463 0.00080 0.00399 0.01002 0.01517 2.83980 D56 -0.08340 0.00030 0.00496 0.00029 0.00586 -0.07753 D57 -0.01589 -0.00041 -0.01162 -0.01595 -0.02783 -0.04372 D58 -2.92392 -0.00091 -0.01065 -0.02567 -0.03714 -2.96106 D59 -0.62801 0.00023 0.00673 0.01088 0.02014 -0.60787 D60 2.98591 0.00034 -0.00709 -0.00364 -0.01001 2.97590 D61 1.18029 0.00053 -0.00216 -0.00263 -0.00506 1.17523 D62 2.74767 -0.00012 0.00792 0.00289 0.01270 2.76037 D63 0.07840 -0.00001 -0.00589 -0.01162 -0.01745 0.06095 D64 -1.72721 0.00018 -0.00097 -0.01062 -0.01250 -1.73972 D65 1.13220 -0.00002 0.01701 0.02900 0.04453 1.17672 D66 3.06521 0.00004 -0.00212 0.02830 0.02723 3.09244 D67 -1.11129 -0.00054 0.00400 0.01688 0.02040 -1.09090 D68 -0.92366 -0.00015 0.01562 0.01185 0.02664 -0.89702 D69 1.00935 -0.00009 -0.00351 0.01115 0.00934 1.01869 D70 3.11604 -0.00067 0.00261 -0.00027 0.00250 3.11854 D71 -3.02171 -0.00109 0.00783 -0.00332 0.00378 -3.01793 D72 -1.08870 -0.00103 -0.01131 -0.00401 -0.01352 -1.10222 D73 1.01799 -0.00161 -0.00519 -0.01544 -0.02036 0.99763 D74 2.29469 -0.00109 -0.01679 -0.07480 -0.08595 2.20873 D75 1.85052 0.00014 0.03080 -0.02589 0.00490 1.85543 D76 -0.09070 0.00067 0.03644 -0.01611 0.01969 -0.07101 D77 -2.78550 -0.00136 0.00883 -0.07320 -0.06185 -2.84735 D78 -0.82924 -0.00090 -0.05253 -0.01489 -0.06328 -0.89252 D79 -1.27341 0.00033 -0.00494 0.03402 0.02758 -1.24583 D80 3.06855 0.00085 0.00070 0.04380 0.04237 3.11092 D81 0.37375 -0.00118 -0.02691 -0.01329 -0.03917 0.33458 D82 0.11929 0.00019 -0.05278 0.06927 0.01755 0.13684 D83 -3.03766 -0.00001 -0.02129 0.01686 -0.00265 -3.04031 D84 -1.02590 0.00097 -0.01393 -0.00201 -0.01175 -1.03765 D85 -2.80336 0.00100 0.03006 0.00519 0.04055 -2.76281 D86 0.84362 0.00028 0.02623 -0.01045 0.01954 0.86315 D87 -0.08325 -0.00064 -0.01838 -0.00803 -0.02684 -0.11009 D88 -1.86070 -0.00061 0.02562 -0.00083 0.02546 -1.83524 D89 1.78627 -0.00133 0.02178 -0.01647 0.00445 1.79072 D90 1.80808 -0.00120 -0.05178 -0.04518 -0.09829 1.70979 D91 0.03063 -0.00117 -0.00779 -0.03798 -0.04599 -0.01536 D92 -2.60559 -0.00189 -0.01162 -0.05362 -0.06700 -2.67259 D93 -1.77345 -0.00091 -0.02788 -0.00844 -0.03573 -1.80918 D94 2.73229 -0.00088 0.01612 -0.00124 0.01657 2.74885 D95 0.09607 -0.00160 0.01228 -0.01689 -0.00444 0.09163 D96 -1.92120 0.00249 0.00000 0.09429 0.09528 -1.82591 D97 1.24177 -0.00020 0.07730 -0.08674 -0.00915 1.23261 D98 0.04114 0.00123 -0.02418 0.07899 0.05544 0.09658 D99 -3.07909 -0.00147 0.05312 -0.10204 -0.04900 -3.12808 D100 2.70571 0.00241 -0.02216 0.10305 0.08228 2.78799 D101 -0.41451 -0.00029 0.05514 -0.07798 -0.02216 -0.43667 D102 -0.10094 -0.00104 0.04821 -0.09199 -0.04497 -0.14591 D103 3.02165 0.00133 -0.02108 0.06875 0.04839 3.07004 Item Value Threshold Converged? Maximum Force 0.009930 0.000450 NO RMS Force 0.001770 0.000300 NO Maximum Displacement 0.270773 0.001800 NO RMS Displacement 0.048564 0.001200 NO Predicted change in Energy=-5.875650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.754109 1.611821 0.007284 2 1 0 -2.031165 2.628614 0.262902 3 1 0 -1.133287 1.677794 -0.879676 4 6 0 -3.067031 0.824051 -0.257558 5 1 0 -3.355088 0.868175 -1.299257 6 1 0 -3.847477 1.315958 0.315405 7 6 0 -0.976418 0.993895 1.158888 8 1 0 -0.080031 1.503410 1.461617 9 6 0 -1.535731 0.069717 2.013102 10 1 0 -1.040586 -0.148696 2.939988 11 6 0 -2.536857 -0.779667 1.551694 12 1 0 -2.778666 -1.666403 2.103425 13 6 0 -3.002076 -0.599367 0.263898 14 1 0 -3.659000 -1.327657 -0.172187 15 6 0 0.593971 -1.333953 0.707854 16 6 0 -0.097045 -0.485762 -0.279146 17 6 0 -1.155549 -1.201145 -0.804323 18 6 0 -1.154558 -2.543456 -0.176131 19 8 0 -0.158162 -2.509936 0.794087 20 1 0 0.378143 0.361309 -0.752009 21 1 0 -1.587413 -1.063899 -1.769626 22 8 0 1.561089 -1.146333 1.378153 23 8 0 -1.870266 -3.484550 -0.334080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084421 0.000000 3 H 1.084653 1.736586 0.000000 4 C 1.553862 2.144842 2.203469 0.000000 5 H 2.196177 2.700418 2.401652 1.081694 0.000000 6 H 2.136508 2.241610 2.987638 1.085981 1.746451 7 C 1.520798 2.141866 2.155939 2.530974 3.422916 8 H 2.220219 2.551456 2.573210 3.512728 4.330352 9 C 2.539504 3.139524 3.334073 2.840739 3.862554 10 H 3.494179 3.982649 4.234914 3.908582 4.935803 11 C 2.952476 3.678735 3.731044 2.475154 3.393053 12 H 4.023715 4.732173 4.773869 3.443800 4.281892 13 C 2.551985 3.370836 3.160000 1.517318 2.172959 14 H 3.507328 4.300143 3.989048 2.233285 2.486831 15 C 3.831692 4.774019 3.817629 4.357974 4.947012 16 C 2.688449 3.705938 2.472935 3.246058 3.672685 17 C 2.988270 4.070962 2.880011 2.837980 3.060231 18 C 4.202313 5.264172 4.279531 3.873537 4.212241 19 O 4.489431 5.494998 4.614048 4.547851 5.100398 20 H 2.585886 3.460561 2.008445 3.511102 3.807021 21 H 3.216313 4.238247 2.918068 2.835484 2.660607 22 O 4.525178 5.329006 4.509229 5.289372 5.949417 23 O 5.109111 6.144352 5.243149 4.472376 4.699200 6 7 8 9 10 6 H 0.000000 7 C 3.009679 0.000000 8 H 3.942410 1.074598 0.000000 9 C 3.127213 1.377177 2.116288 0.000000 10 H 4.112455 2.117061 2.416134 1.073308 0.000000 11 C 2.763653 2.394742 3.355078 1.391619 2.136425 12 H 3.637836 3.349244 4.212157 2.137092 2.454424 13 C 2.094236 2.728146 3.794015 2.378563 3.348434 14 H 2.694804 3.789144 4.846987 3.352077 4.234581 15 C 5.186763 2.844016 3.012153 2.865239 3.009823 16 C 4.203026 2.242905 2.643360 2.762748 3.371455 17 C 3.851762 2.950337 3.688610 3.114083 3.891109 18 C 4.731649 3.785085 4.495994 3.430264 3.931675 19 O 5.336445 3.616553 4.069232 3.168329 3.310441 20 H 4.461681 2.426217 2.532678 3.375467 3.987950 21 H 3.888311 3.630981 4.393655 3.949277 4.828776 22 O 6.036961 3.326800 3.117913 3.387068 3.194264 23 O 5.232215 4.804621 5.595464 4.272469 4.747190 11 12 13 14 15 11 C 0.000000 12 H 1.071998 0.000000 13 C 1.381071 2.138303 0.000000 14 H 2.128677 2.463361 1.073371 0.000000 15 C 3.289587 3.665082 3.697062 4.343072 0.000000 16 C 3.064480 3.776460 2.957534 3.661659 1.473465 17 C 2.763417 3.362435 2.216505 2.585124 2.316277 18 C 2.829679 2.933142 2.717799 2.783956 2.302539 19 O 3.037432 3.048435 3.466875 3.819337 1.398599 20 H 3.886657 4.714931 3.657985 4.414446 2.247598 21 H 3.466035 4.096660 2.520373 2.629230 3.311989 22 O 4.117976 4.430572 4.728976 5.448465 1.191562 23 O 3.364057 3.173685 3.156399 2.806772 3.432661 16 17 18 19 20 16 C 0.000000 17 C 1.381309 0.000000 18 C 2.315826 1.482035 0.000000 19 O 2.291908 2.294043 1.391134 0.000000 20 H 1.080248 2.190026 3.334438 3.304858 0.000000 21 H 2.185628 1.066374 2.217134 3.272065 2.632522 22 O 2.435653 3.485159 3.426732 2.270765 2.865299 23 O 3.484258 2.438419 1.192829 2.270227 4.474443 21 22 23 21 H 0.000000 22 O 4.452907 0.000000 23 O 2.828489 4.491458 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297591 -0.722540 -0.677073 2 1 0 3.278343 -1.165167 -0.542252 3 1 0 2.020191 -0.902571 -1.710083 4 6 0 2.424082 0.794066 -0.363395 5 1 0 2.659890 1.366251 -1.250559 6 1 0 3.258434 0.902529 0.323225 7 6 0 1.307324 -1.388330 0.265754 8 1 0 1.194005 -2.452669 0.170349 9 6 0 0.850875 -0.771743 1.409472 10 1 0 0.356832 -1.362260 2.157270 11 6 0 0.752932 0.615720 1.453701 12 1 0 0.152824 1.083122 2.209073 13 6 0 1.210070 1.336175 0.367733 14 1 0 1.010756 2.388990 0.304655 15 6 0 -1.484121 -1.128191 -0.212358 16 6 0 -0.361632 -0.713953 -1.072314 17 6 0 -0.315148 0.666396 -1.094457 18 6 0 -1.429441 1.173225 -0.259052 19 8 0 -2.009722 0.051542 0.324347 20 1 0 0.068560 -1.363927 -1.820247 21 1 0 0.077350 1.267839 -1.882724 22 8 0 -1.912356 -2.203090 0.072296 23 8 0 -1.776969 2.285663 -0.004989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2348100 0.9014245 0.6765545 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5434864576 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.605701728 A.U. after 14 cycles Convg = 0.7641D-08 -V/T = 2.0020 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 -0.004316736 0.002502797 -0.000638093 2 1 0.001537674 0.000312171 0.002676637 3 1 -0.003583171 0.001499463 0.002149305 4 6 0.000200751 0.002527087 0.001221038 5 1 0.002058852 -0.001583039 -0.000235437 6 1 -0.001965184 -0.001194751 -0.001917806 7 6 0.002371280 -0.005221772 -0.004657260 8 1 -0.000477799 -0.000148515 0.000036127 9 6 0.001962109 0.003651148 0.000280724 10 1 -0.000601775 0.000113220 -0.000456717 11 6 -0.004150583 0.000848749 -0.006699597 12 1 -0.000103675 0.000141429 -0.000446646 13 6 0.004621386 -0.001549367 0.005092720 14 1 -0.000217918 0.000218911 0.000760331 15 6 -0.002747264 -0.000447727 0.003011449 16 6 -0.002573175 0.007947475 -0.011648797 17 6 0.008206774 0.001501057 0.000900895 18 6 -0.005174200 0.004017293 0.005722707 19 8 0.003339369 -0.002034906 0.000493688 20 1 -0.000218889 -0.013063603 0.006731946 21 1 -0.003078686 0.002143572 0.001574405 22 8 0.000966905 -0.000978684 -0.001365175 23 8 0.003943955 -0.001202007 -0.002586442 ------------------------------------------------------------------- Cartesian Forces: Max 0.013063603 RMS 0.003628306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011692476 RMS 0.001495672 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.17D-03 DEPred=-5.88D-03 R= 8.80D-01 SS= 1.41D+00 RLast= 8.05D-01 DXNew= 5.0249D+00 2.4165D+00 Trust test= 8.80D-01 RLast= 8.05D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.01060 0.01201 0.01392 0.01622 Eigenvalues --- 0.02039 0.02242 0.02511 0.02688 0.03113 Eigenvalues --- 0.03479 0.03498 0.03627 0.03983 0.04083 Eigenvalues --- 0.04221 0.04394 0.04995 0.05212 0.05434 Eigenvalues --- 0.05811 0.06328 0.06808 0.07637 0.07700 Eigenvalues --- 0.08160 0.08974 0.09665 0.10189 0.10786 Eigenvalues --- 0.12049 0.14933 0.15481 0.15645 0.16880 Eigenvalues --- 0.20752 0.24913 0.25350 0.26353 0.26689 Eigenvalues --- 0.28224 0.29059 0.31388 0.32365 0.33270 Eigenvalues --- 0.34037 0.34152 0.34453 0.35064 0.35073 Eigenvalues --- 0.35087 0.35640 0.36254 0.36943 0.40228 Eigenvalues --- 0.45025 0.47969 0.50526 0.59433 1.04267 Eigenvalues --- 1.059791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67409845D-03 EMin= 5.34476741D-03 Quartic linear search produced a step of 0.06303. Iteration 1 RMS(Cart)= 0.02822024 RMS(Int)= 0.00079765 Iteration 2 RMS(Cart)= 0.00077418 RMS(Int)= 0.00031332 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031332 Iteration 1 RMS(Cart)= 0.00002533 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00000939 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00001593 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001649 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04926 0.00053 0.00053 0.00251 0.00304 2.05230 R2 2.04970 -0.00193 -0.00040 -0.00486 -0.00483 2.04486 R3 2.93637 -0.00116 -0.00047 0.00546 0.00511 2.94149 R4 2.87389 -0.00147 -0.00392 -0.01009 -0.01418 2.85971 R5 4.67317 -0.00052 0.01607 0.09264 0.10841 4.78158 R6 3.79541 0.00421 0.01728 0.11258 0.13018 3.92559 R7 2.04410 -0.00039 -0.00007 -0.00111 -0.00119 2.04292 R8 2.05221 -0.00014 0.00008 0.00016 0.00024 2.05245 R9 2.86732 0.00029 0.00051 0.00060 0.00128 2.86860 R10 2.03070 -0.00046 -0.00006 -0.00064 -0.00069 2.03000 R11 2.60249 -0.00278 -0.00049 -0.00360 -0.00409 2.59839 R12 4.23848 -0.00127 0.00000 0.00000 0.00000 4.23848 R13 2.02826 -0.00070 -0.00012 -0.00139 -0.00151 2.02675 R14 2.62978 0.00144 0.00009 0.00264 0.00268 2.63246 R15 2.02578 -0.00032 -0.00019 -0.00021 -0.00040 2.02538 R16 2.60985 -0.00718 -0.00072 -0.01133 -0.01208 2.59776 R17 2.02838 -0.00032 -0.00003 -0.00018 -0.00022 2.02816 R18 4.18859 -0.00110 0.00000 0.00000 0.00000 4.18859 R19 2.78445 0.00246 0.00056 0.00917 0.00954 2.79398 R20 2.64297 -0.00225 -0.00051 -0.00736 -0.00799 2.63498 R21 2.25173 -0.00014 0.00024 0.00012 0.00036 2.25209 R22 2.61030 -0.00691 0.00102 -0.00880 -0.00783 2.60246 R23 2.04137 -0.01169 0.00222 -0.03401 -0.03219 2.00918 R24 2.80064 0.00131 -0.00083 0.00118 0.00053 2.80117 R25 2.01515 0.00010 -0.00028 0.00029 0.00001 2.01517 R26 2.62886 0.00003 0.00022 -0.00009 0.00028 2.62914 R27 2.25412 -0.00108 0.00019 -0.00060 -0.00041 2.25371 A1 1.85663 0.00073 -0.00376 -0.00514 -0.00925 1.84738 A2 1.87514 0.00132 -0.00256 0.01332 0.01089 1.88602 A3 1.91042 -0.00072 -0.00062 -0.01707 -0.01718 1.89324 A4 1.95528 -0.00078 -0.00007 -0.01271 -0.01244 1.94284 A5 1.92969 -0.00095 0.00524 0.00824 0.01334 1.94303 A6 1.93387 0.00046 0.00166 0.01232 0.01313 1.94700 A7 1.55884 0.00105 -0.00845 -0.02858 -0.03703 1.52181 A8 1.91652 -0.00138 -0.00909 -0.04181 -0.05064 1.86589 A9 1.94816 -0.00015 0.00092 -0.00689 -0.00601 1.94214 A10 1.86258 0.00209 -0.00032 0.02763 0.02758 1.89015 A11 1.96152 -0.00108 -0.00016 -0.00346 -0.00445 1.95707 A12 1.87364 -0.00018 -0.00073 0.00016 -0.00069 1.87295 A13 1.96127 0.00026 0.00035 -0.01585 -0.01537 1.94590 A14 1.84873 -0.00081 -0.00020 0.00175 0.00165 1.85039 A15 2.03447 -0.00001 -0.00088 -0.00052 -0.00146 2.03300 A16 2.13491 -0.00060 0.00003 -0.00923 -0.00948 2.12543 A17 1.55384 0.00108 0.00051 0.01441 0.01468 1.56852 A18 2.07399 0.00031 0.00049 0.00194 0.00231 2.07630 A19 1.73794 -0.00033 0.00041 -0.00319 -0.00249 1.73546 A20 1.68525 0.00018 0.00028 0.01375 0.01414 1.69939 A21 2.07699 0.00059 0.00020 0.00265 0.00287 2.07986 A22 2.08990 -0.00072 0.00000 -0.00300 -0.00318 2.08672 A23 2.08748 0.00003 0.00047 0.00148 0.00206 2.08955 A24 2.09036 -0.00011 -0.00026 -0.00076 -0.00090 2.08946 A25 2.06215 0.00053 -0.00025 0.00192 0.00142 2.06357 A26 2.10821 -0.00056 0.00062 -0.00329 -0.00257 2.10565 A27 2.04581 0.00046 0.00120 0.00663 0.00788 2.05369 A28 2.06087 -0.00035 -0.00148 -0.00747 -0.00905 2.05183 A29 1.69585 0.00032 -0.00252 -0.01505 -0.01804 1.67782 A30 2.09026 -0.00027 0.00129 0.00234 0.00365 2.09391 A31 1.70451 -0.00008 0.00187 0.01693 0.01894 1.72345 A32 1.70101 0.00013 -0.00150 -0.00554 -0.00713 1.69388 A33 1.84743 0.00150 -0.00037 0.00728 0.00654 1.85397 A34 2.30072 -0.00044 -0.00042 -0.00301 -0.00377 2.29696 A35 2.13435 -0.00102 0.00076 -0.00254 -0.00212 2.13222 A36 0.94497 -0.00083 -0.00122 -0.01299 -0.01445 0.93052 A37 2.61160 -0.00029 -0.00460 -0.01346 -0.01827 2.59333 A38 1.61048 -0.00008 0.00143 0.00686 0.00797 1.61845 A39 1.70535 0.00062 -0.00423 -0.00013 -0.00435 1.70101 A40 1.85979 -0.00044 0.00085 -0.00321 -0.00242 1.85737 A41 1.50657 -0.00015 -0.00099 -0.00875 -0.00973 1.49684 A42 1.89223 0.00029 -0.00026 -0.00047 -0.00081 1.89142 A43 2.13923 -0.00145 -0.00113 -0.01856 -0.01965 2.11957 A44 2.18557 0.00110 0.00319 0.02321 0.02612 2.21169 A45 1.89078 0.00140 -0.00153 0.00340 0.00169 1.89247 A46 1.61299 0.00044 -0.00245 0.00699 0.00447 1.61746 A47 1.63477 -0.00178 0.00199 -0.01861 -0.01655 1.61822 A48 1.88326 -0.00052 0.00015 -0.00496 -0.00458 1.87868 A49 2.19920 0.00013 0.00097 0.00537 0.00618 2.20538 A50 2.09502 0.00049 -0.00040 0.00488 0.00440 2.09942 A51 1.84863 0.00190 -0.00033 0.01125 0.01023 1.85886 A52 2.28902 0.00011 -0.00022 0.00030 -0.00147 2.28755 A53 2.14256 -0.00180 0.00037 -0.00462 -0.00580 2.13676 A54 1.94168 -0.00303 0.00056 -0.00915 -0.00821 1.93347 D1 2.71535 -0.00152 0.00421 -0.00375 0.00061 2.71596 D2 2.45187 0.00000 0.00588 0.01058 0.01540 2.46727 D3 -1.52372 0.00009 -0.00146 0.00236 0.00159 -1.52213 D4 -1.78720 0.00161 0.00022 0.01669 0.01638 -1.77082 D5 0.64265 -0.00058 0.00413 0.01526 0.01951 0.66215 D6 0.37916 0.00094 0.00580 0.02959 0.03430 0.41346 D7 1.58241 0.00167 0.00572 0.09682 0.10253 1.68494 D8 -0.45965 0.00073 0.00629 0.08383 0.09002 -0.36963 D9 -2.47887 0.00102 0.00680 0.06693 0.07362 -2.40525 D10 -0.45057 0.00042 0.01211 0.10198 0.11405 -0.33652 D11 -2.49263 -0.00052 0.01267 0.08898 0.10154 -2.39109 D12 1.77133 -0.00023 0.01319 0.07208 0.08514 1.85647 D13 -2.61460 0.00188 0.00438 0.09136 0.09602 -2.51858 D14 1.62652 0.00094 0.00495 0.07837 0.08351 1.71003 D15 -0.39270 0.00123 0.00547 0.06147 0.06711 -0.32559 D16 -1.01235 0.00080 -0.00518 -0.01955 -0.02501 -1.03736 D17 1.82598 -0.00025 -0.00650 -0.04810 -0.05478 1.77120 D18 -2.76165 0.00062 -0.00584 -0.02322 -0.02953 -2.79118 D19 1.02737 0.00070 -0.00701 -0.03122 -0.03887 0.98850 D20 -2.41747 -0.00035 -0.00833 -0.05977 -0.06864 -2.48612 D21 -0.72192 0.00052 -0.00768 -0.03489 -0.04339 -0.76532 D22 -3.07721 -0.00066 -0.00267 -0.03277 -0.03552 -3.11273 D23 -0.23888 -0.00170 -0.00399 -0.06132 -0.06529 -0.30416 D24 1.45668 -0.00083 -0.00334 -0.03644 -0.04004 1.41664 D25 -0.48866 0.00002 -0.00190 -0.01232 -0.01410 -0.50276 D26 -0.92547 -0.00038 0.00448 -0.01124 -0.00682 -0.93229 D27 1.41125 -0.00030 -0.00164 -0.01882 -0.02028 1.39097 D28 0.83555 0.00054 -0.00466 -0.03126 -0.03591 0.79964 D29 -2.74060 0.00010 -0.00202 -0.02709 -0.02903 -2.76963 D30 -0.95271 0.00034 -0.00573 -0.04400 -0.04951 -1.00221 D31 3.05045 -0.00034 -0.00326 -0.05654 -0.05987 2.99058 D32 -0.52570 -0.00079 -0.00062 -0.05238 -0.05300 -0.57870 D33 1.26219 -0.00054 -0.00434 -0.06928 -0.07347 1.18872 D34 -1.19201 -0.00092 -0.00408 -0.06368 -0.06775 -1.25975 D35 1.51503 -0.00136 -0.00144 -0.05951 -0.06087 1.45416 D36 -2.98026 -0.00111 -0.00515 -0.07641 -0.08135 -3.06161 D37 -2.87660 0.00098 0.00395 0.03079 0.03447 -2.84213 D38 0.52150 0.00142 0.00121 0.02563 0.02636 0.54786 D39 -0.04483 -0.00015 0.00239 0.00115 0.00330 -0.04154 D40 -2.92991 0.00029 -0.00036 -0.00400 -0.00482 -2.93473 D41 1.78323 -0.00034 0.00315 0.00617 0.00955 1.79277 D42 -1.10185 0.00010 0.00041 0.00101 0.00143 -1.10042 D43 0.34143 -0.00017 0.00180 0.00843 0.00989 0.35132 D44 -3.01769 -0.00048 0.00277 0.00387 0.00672 -3.01097 D45 -1.06481 -0.00005 0.00111 0.00246 0.00360 -1.06121 D46 1.12944 0.00099 0.00426 0.02364 0.02766 1.15710 D47 -1.69698 -0.00033 0.00258 0.00658 0.00888 -1.68811 D48 1.22708 -0.00064 0.00355 0.00201 0.00571 1.23279 D49 -3.10322 -0.00021 0.00189 0.00060 0.00259 -3.10064 D50 -0.90897 0.00083 0.00504 0.02179 0.02665 -0.88233 D51 2.47830 -0.00063 0.00190 0.00166 0.00327 2.48157 D52 -0.88082 -0.00094 0.00287 -0.00290 0.00011 -0.88072 D53 1.07205 -0.00051 0.00122 -0.00431 -0.00302 1.06904 D54 -3.01688 0.00053 0.00437 0.01687 0.02104 -2.99584 D55 2.83980 -0.00069 0.00096 0.00072 0.00183 2.84163 D56 -0.07753 0.00012 0.00037 0.01162 0.01200 -0.06553 D57 -0.04372 -0.00033 -0.00175 -0.00463 -0.00645 -0.05017 D58 -2.96106 0.00049 -0.00234 0.00627 0.00372 -2.95734 D59 -0.60787 -0.00139 0.00127 -0.01252 -0.01089 -0.61876 D60 2.97590 -0.00092 -0.00063 -0.01425 -0.01470 2.96120 D61 1.17523 -0.00095 -0.00032 -0.01880 -0.01908 1.15614 D62 2.76037 -0.00063 0.00080 -0.00185 -0.00085 2.75952 D63 0.06095 -0.00016 -0.00110 -0.00358 -0.00466 0.05629 D64 -1.73972 -0.00019 -0.00079 -0.00814 -0.00904 -1.74876 D65 1.17672 0.00026 0.00281 0.01569 0.01814 1.19487 D66 3.09244 0.00010 0.00172 0.01353 0.01519 3.10763 D67 -1.09090 0.00048 0.00129 0.01752 0.01863 -1.07227 D68 -0.89702 -0.00027 0.00168 0.00852 0.01010 -0.88692 D69 1.01869 -0.00043 0.00059 0.00636 0.00715 1.02584 D70 3.11854 -0.00005 0.00016 0.01035 0.01059 3.12913 D71 -3.01793 0.00000 0.00024 0.00342 0.00357 -3.01437 D72 -1.10222 -0.00016 -0.00085 0.00126 0.00061 -1.10160 D73 0.99763 0.00022 -0.00128 0.00525 0.00405 1.00168 D74 2.20873 0.00050 -0.00542 0.01464 0.00952 2.21826 D75 1.85543 0.00038 0.00031 0.01896 0.01930 1.87473 D76 -0.07101 0.00053 0.00124 0.02262 0.02390 -0.04711 D77 -2.84735 0.00038 -0.00390 0.00579 0.00241 -2.84494 D78 -0.89252 -0.00075 -0.00399 -0.03593 -0.03975 -0.93227 D79 -1.24583 -0.00088 0.00174 -0.03161 -0.02997 -1.27580 D80 3.11092 -0.00073 0.00267 -0.02794 -0.02537 3.08555 D81 0.33458 -0.00087 -0.00247 -0.04478 -0.04687 0.28772 D82 0.13684 -0.00110 0.00111 -0.02884 -0.02752 0.10932 D83 -3.04031 0.00002 -0.00017 0.01569 0.01593 -3.02438 D84 -1.03765 0.00091 -0.00074 0.01003 0.00972 -1.02793 D85 -2.76281 0.00008 0.00256 0.00283 0.00585 -2.75696 D86 0.86315 -0.00022 0.00123 -0.00932 -0.00786 0.85530 D87 -0.11009 0.00008 -0.00169 -0.00081 -0.00244 -0.11253 D88 -1.83524 -0.00075 0.00160 -0.00801 -0.00631 -1.84155 D89 1.79072 -0.00105 0.00028 -0.02017 -0.02002 1.77070 D90 1.70979 0.00070 -0.00619 -0.00249 -0.00864 1.70114 D91 -0.01536 -0.00013 -0.00290 -0.00969 -0.01252 -0.02788 D92 -2.67259 -0.00043 -0.00422 -0.02184 -0.02622 -2.69881 D93 -1.80918 0.00017 -0.00225 0.00376 0.00183 -1.80735 D94 2.74885 -0.00065 0.00104 -0.00344 -0.00205 2.74681 D95 0.09163 -0.00096 -0.00028 -0.01559 -0.01575 0.07588 D96 -1.82591 -0.00190 0.00601 -0.01214 -0.00598 -1.83190 D97 1.23261 0.00105 -0.00058 0.08441 0.08394 1.31656 D98 0.09658 -0.00033 0.00349 -0.00682 -0.00334 0.09324 D99 -3.12808 0.00261 -0.00309 0.08973 0.08659 -3.04149 D100 2.78799 -0.00014 0.00519 0.00486 0.01017 2.79816 D101 -0.43667 0.00280 -0.00140 0.10142 0.10010 -0.33657 D102 -0.14591 0.00097 -0.00283 0.02260 0.01965 -0.12626 D103 3.07004 -0.00176 0.00305 -0.06404 -0.06083 3.00921 Item Value Threshold Converged? Maximum Force 0.011677 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.149771 0.001800 NO RMS Displacement 0.028245 0.001200 NO Predicted change in Energy=-2.189248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.758941 1.619241 0.028557 2 1 0 -2.043793 2.623767 0.327298 3 1 0 -1.154524 1.735836 -0.861395 4 6 0 -3.059281 0.818016 -0.271542 5 1 0 -3.285410 0.818857 -1.328692 6 1 0 -3.885750 1.306717 0.236150 7 6 0 -0.966012 0.990951 1.153981 8 1 0 -0.064479 1.497138 1.445507 9 6 0 -1.531681 0.086010 2.021018 10 1 0 -1.041089 -0.123378 2.951476 11 6 0 -2.546568 -0.755281 1.570701 12 1 0 -2.799094 -1.631702 2.133590 13 6 0 -3.002266 -0.593570 0.283874 14 1 0 -3.659305 -1.324072 -0.148032 15 6 0 0.587876 -1.345453 0.701823 16 6 0 -0.103785 -0.493743 -0.289234 17 6 0 -1.168110 -1.201393 -0.802091 18 6 0 -1.158437 -2.544545 -0.175112 19 8 0 -0.148299 -2.526966 0.781432 20 1 0 0.379610 0.340765 -0.736835 21 1 0 -1.623330 -1.056138 -1.755423 22 8 0 1.573773 -1.167464 1.347271 23 8 0 -1.828416 -3.509671 -0.380016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086029 0.000000 3 H 1.082095 1.729801 0.000000 4 C 1.556568 2.156517 2.195089 0.000000 5 H 2.193820 2.746200 2.366409 1.081064 0.000000 6 H 2.159648 2.266215 2.974616 1.086109 1.745607 7 C 1.513296 2.123936 2.156880 2.538463 3.401895 8 H 2.212207 2.537198 2.562611 3.518281 4.304723 9 C 2.524350 3.093729 3.342526 2.850478 3.851387 10 H 3.477857 3.929190 4.243528 3.917546 4.923882 11 C 2.938863 3.635492 3.749472 2.476287 3.380869 12 H 4.010201 4.684249 4.797381 3.442887 4.269559 13 C 2.550995 3.357352 3.186209 1.517996 2.162288 14 H 3.507942 4.291999 4.018191 2.227964 2.475055 15 C 3.840605 4.777098 3.869620 4.350838 4.879505 16 C 2.702820 3.723253 2.530306 3.233570 3.595292 17 C 2.999172 4.083404 2.937859 2.817094 2.973495 18 C 4.211793 5.267611 4.335051 3.863848 4.143336 19 O 4.511322 5.507195 4.677912 4.557573 5.048625 20 H 2.606478 3.495334 2.077332 3.502889 3.743158 21 H 3.218483 4.249262 2.968870 2.788604 2.541695 22 O 4.540013 5.338592 4.555323 5.294135 5.892190 23 O 5.145629 6.177843 5.310481 4.500629 4.664651 6 7 8 9 10 6 H 0.000000 7 C 3.076848 0.000000 8 H 4.012595 1.074231 0.000000 9 C 3.196486 1.375010 2.115461 0.000000 10 H 4.184527 2.116213 2.418219 1.072509 0.000000 11 C 2.797548 2.391890 3.354076 1.393037 2.138295 12 H 3.662705 3.346362 4.212032 2.137650 2.456534 13 C 2.096166 2.722889 3.788277 2.375315 3.344158 14 H 2.668319 3.782645 4.839563 3.349611 4.231272 15 C 5.221512 2.842147 3.009809 2.877826 3.034457 16 C 4.221486 2.242905 2.640923 2.777096 3.393804 17 C 3.841110 2.945069 3.681272 3.124025 3.907366 18 C 4.737045 3.781964 4.489805 3.447045 3.956181 19 O 5.381728 3.630866 4.079391 3.205926 3.359077 20 H 4.480296 2.410109 2.509388 3.365067 3.979629 21 H 3.829882 3.617634 4.381231 3.946443 4.833626 22 O 6.096110 3.338656 3.129476 3.415988 3.240539 23 O 5.273507 4.832441 5.613568 4.333814 4.815153 11 12 13 14 15 11 C 0.000000 12 H 1.071787 0.000000 13 C 1.374676 2.130832 0.000000 14 H 2.125030 2.457722 1.073255 0.000000 15 C 3.305751 3.688287 3.691765 4.331427 0.000000 16 C 3.081387 3.798647 2.956283 3.653917 1.478513 17 C 2.780162 3.385778 2.216505 2.578545 2.316463 18 C 2.859412 2.975759 2.723358 2.782918 2.292694 19 O 3.084397 3.107497 3.482917 3.825967 1.394369 20 H 3.884398 4.715307 3.654027 4.408084 2.226306 21 H 3.464966 4.103428 2.504829 2.607814 3.318312 22 O 4.146929 4.467189 4.732895 5.444774 1.191753 23 O 3.450754 3.284387 3.212836 2.860561 3.419457 16 17 18 19 20 16 C 0.000000 17 C 1.377163 0.000000 18 C 2.308918 1.482314 0.000000 19 O 2.298327 2.303195 1.391281 0.000000 20 H 1.063212 2.185851 3.317549 3.287507 0.000000 21 H 2.185181 1.066380 2.220105 3.282482 2.645870 22 O 2.438493 3.484082 3.417451 2.265822 2.836243 23 O 3.475402 2.437683 1.192613 2.266598 4.452926 21 22 23 21 H 0.000000 22 O 4.456520 0.000000 23 O 2.820218 4.477091 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312096 -0.698563 -0.682147 2 1 0 3.293089 -1.133963 -0.516193 3 1 0 2.076945 -0.887427 -1.721360 4 6 0 2.406132 0.827760 -0.391628 5 1 0 2.555059 1.391874 -1.301735 6 1 0 3.271207 1.001672 0.241644 7 6 0 1.323069 -1.379870 0.238565 8 1 0 1.216002 -2.442645 0.124460 9 6 0 0.890519 -0.788175 1.401943 10 1 0 0.421404 -1.393217 2.153030 11 6 0 0.790792 0.599554 1.471326 12 1 0 0.207518 1.052133 2.248302 13 6 0 1.207133 1.336437 0.388091 14 1 0 0.992778 2.386964 0.339902 15 6 0 -1.473696 -1.132072 -0.202459 16 6 0 -0.362023 -0.697467 -1.074985 17 6 0 -0.322821 0.679138 -1.074815 18 6 0 -1.439884 1.160236 -0.227485 19 8 0 -2.021241 0.030333 0.339089 20 1 0 0.052571 -1.345149 -1.809179 21 1 0 0.073881 1.300387 -1.845429 22 8 0 -1.904248 -2.214049 0.050967 23 8 0 -1.843057 2.262152 -0.014040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373731 0.8918566 0.6723505 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4968341136 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.607924041 A.U. after 13 cycles Convg = 0.8809D-08 -V/T = 2.0019 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 -0.007168349 0.005859556 -0.001664210 2 1 0.000105026 -0.000699424 0.001825481 3 1 -0.000387662 0.000173088 0.001005879 4 6 0.000579560 0.000275294 0.000366502 5 1 0.001167573 -0.000423407 -0.000504187 6 1 0.000012675 -0.000028448 -0.001339599 7 6 0.002276581 -0.004735317 -0.001094500 8 1 -0.000134151 -0.000130565 0.000232711 9 6 0.002700369 0.003504792 0.000454598 10 1 -0.000076703 -0.000579693 -0.000196462 11 6 -0.001806892 -0.001307151 -0.003903774 12 1 -0.000099346 -0.000065842 0.000140145 13 6 0.001086217 -0.000087804 0.001432870 14 1 -0.000827819 0.000029070 0.001137495 15 6 0.002563145 -0.001419030 -0.001430403 16 6 -0.006490103 -0.000963141 -0.000112744 17 6 0.007491679 0.001115940 0.003513861 18 6 0.000580313 -0.003305962 -0.003580689 19 8 -0.001789790 0.001799109 0.001799401 20 1 0.003418166 -0.002388210 -0.000704759 21 1 -0.002156641 0.001096033 0.001573511 22 8 -0.000529758 0.001071238 0.000235194 23 8 -0.000514090 0.001209874 0.000813679 ------------------------------------------------------------------- Cartesian Forces: Max 0.007491679 RMS 0.002282371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004382195 RMS 0.000735431 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -2.22D-03 DEPred=-2.19D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0249D+00 1.3869D+00 Trust test= 1.02D+00 RLast= 4.62D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.01057 0.01218 0.01364 0.01619 Eigenvalues --- 0.02047 0.02339 0.02520 0.02697 0.03142 Eigenvalues --- 0.03509 0.03632 0.03707 0.03879 0.04077 Eigenvalues --- 0.04315 0.04598 0.05107 0.05216 0.05577 Eigenvalues --- 0.05890 0.06381 0.06835 0.07666 0.07699 Eigenvalues --- 0.08291 0.08841 0.09538 0.10088 0.10707 Eigenvalues --- 0.11948 0.14571 0.15437 0.15638 0.16855 Eigenvalues --- 0.21085 0.24985 0.25406 0.26405 0.27003 Eigenvalues --- 0.28277 0.29283 0.31383 0.32386 0.33193 Eigenvalues --- 0.33820 0.34102 0.34169 0.35064 0.35073 Eigenvalues --- 0.35086 0.35463 0.36209 0.38758 0.39938 Eigenvalues --- 0.45019 0.47119 0.50672 0.57200 1.04266 Eigenvalues --- 1.059481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34187411D-03 EMin= 4.55047244D-03 Quartic linear search produced a step of 0.27163. Iteration 1 RMS(Cart)= 0.02617394 RMS(Int)= 0.00072578 Iteration 2 RMS(Cart)= 0.00076791 RMS(Int)= 0.00024133 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00024133 Iteration 1 RMS(Cart)= 0.00002777 RMS(Int)= 0.00001474 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00001640 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00001783 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001848 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05230 -0.00017 0.00083 0.00000 0.00083 2.05313 R2 2.04486 0.00009 -0.00131 0.00360 0.00253 2.04739 R3 2.94149 -0.00169 0.00139 -0.00243 -0.00086 2.94063 R4 2.85971 0.00193 -0.00385 0.00452 0.00052 2.86023 R5 4.78158 0.00116 0.02945 0.05579 0.08493 4.86651 R6 3.92559 0.00223 0.03536 0.06032 0.09572 4.02131 R7 2.04292 0.00025 -0.00032 0.00079 0.00047 2.04338 R8 2.05245 -0.00065 0.00007 -0.00216 -0.00210 2.05035 R9 2.86860 0.00067 0.00035 0.00138 0.00196 2.87055 R10 2.03000 -0.00011 -0.00019 0.00009 -0.00010 2.02991 R11 2.59839 -0.00203 -0.00111 -0.00464 -0.00578 2.59261 R12 4.23848 -0.00097 0.00000 0.00000 0.00000 4.23848 R13 2.02675 -0.00009 -0.00041 -0.00016 -0.00057 2.02618 R14 2.63246 0.00205 0.00073 0.00592 0.00659 2.63905 R15 2.02538 0.00015 -0.00011 0.00054 0.00043 2.02582 R16 2.59776 -0.00280 -0.00328 -0.00567 -0.00898 2.58878 R17 2.02816 0.00003 -0.00006 0.00034 0.00028 2.02844 R18 4.18859 -0.00021 0.00000 0.00000 0.00000 4.18859 R19 2.79398 -0.00011 0.00259 0.00021 0.00270 2.79668 R20 2.63498 -0.00004 -0.00217 0.00097 -0.00114 2.63383 R21 2.25209 -0.00015 0.00010 -0.00028 -0.00018 2.25190 R22 2.60246 -0.00438 -0.00213 -0.00942 -0.01178 2.59068 R23 2.00918 0.00030 -0.00874 0.00318 -0.00574 2.00344 R24 2.80117 0.00024 0.00014 -0.00014 0.00003 2.80120 R25 2.01517 -0.00034 0.00000 -0.00066 -0.00066 2.01451 R26 2.62914 0.00024 0.00008 0.00186 0.00208 2.63122 R27 2.25371 -0.00083 -0.00011 -0.00083 -0.00094 2.25277 A1 1.84738 0.00097 -0.00251 0.01016 0.00731 1.85469 A2 1.88602 0.00041 0.00296 0.00582 0.00903 1.89505 A3 1.89324 0.00001 -0.00467 -0.00949 -0.01370 1.87954 A4 1.94284 -0.00017 -0.00338 -0.00721 -0.00976 1.93308 A5 1.94303 -0.00140 0.00362 -0.00583 -0.00228 1.94076 A6 1.94700 0.00029 0.00357 0.00693 0.00945 1.95645 A7 1.52181 0.00059 -0.01006 -0.01491 -0.02521 1.49660 A8 1.86589 0.00081 -0.01375 -0.01168 -0.02580 1.84009 A9 1.94214 -0.00022 -0.00163 -0.00840 -0.00977 1.93237 A10 1.89015 0.00021 0.00749 0.00451 0.01225 1.90240 A11 1.95707 -0.00033 -0.00121 0.00326 0.00078 1.95785 A12 1.87295 -0.00003 -0.00019 -0.00086 -0.00115 1.87180 A13 1.94590 0.00029 -0.00417 -0.00606 -0.00995 1.93595 A14 1.85039 0.00011 0.00045 0.00862 0.00931 1.85970 A15 2.03300 0.00009 -0.00040 -0.00026 -0.00059 2.03242 A16 2.12543 -0.00020 -0.00258 -0.00173 -0.00459 2.12084 A17 1.56852 0.00083 0.00399 0.00901 0.01266 1.58118 A18 2.07630 -0.00002 0.00063 -0.00064 -0.00007 2.07623 A19 1.73546 -0.00003 -0.00068 -0.00074 -0.00118 1.73428 A20 1.69939 -0.00040 0.00384 -0.00026 0.00376 1.70315 A21 2.07986 0.00067 0.00078 0.00509 0.00597 2.08583 A22 2.08672 -0.00056 -0.00086 -0.00327 -0.00435 2.08238 A23 2.08955 -0.00015 0.00056 -0.00193 -0.00122 2.08832 A24 2.08946 -0.00012 -0.00024 -0.00186 -0.00195 2.08751 A25 2.06357 0.00013 0.00039 0.00338 0.00351 2.06708 A26 2.10565 -0.00004 -0.00070 -0.00140 -0.00198 2.10366 A27 2.05369 0.00072 0.00214 0.01284 0.01481 2.06851 A28 2.05183 -0.00030 -0.00246 -0.00173 -0.00399 2.04784 A29 1.67782 0.00044 -0.00490 -0.01627 -0.02150 1.65632 A30 2.09391 -0.00042 0.00099 -0.00689 -0.00596 2.08795 A31 1.72345 -0.00106 0.00514 -0.00059 0.00482 1.72827 A32 1.69388 0.00061 -0.00194 0.00678 0.00482 1.69870 A33 1.85397 -0.00035 0.00178 -0.00093 0.00052 1.85449 A34 2.29696 -0.00074 -0.00102 -0.00308 -0.00414 2.29281 A35 2.13222 0.00109 -0.00058 0.00424 0.00363 2.13585 A36 0.93052 -0.00010 -0.00392 -0.00799 -0.01199 0.91854 A37 2.59333 -0.00071 -0.00496 -0.01579 -0.02071 2.57262 A38 1.61845 0.00003 0.00217 0.01344 0.01527 1.63372 A39 1.70101 -0.00056 -0.00118 -0.00591 -0.00703 1.69398 A40 1.85737 0.00005 -0.00066 0.00109 0.00042 1.85779 A41 1.49684 0.00058 -0.00264 0.00402 0.00134 1.49818 A42 1.89142 0.00047 -0.00022 -0.00253 -0.00259 1.88883 A43 2.11957 -0.00060 -0.00534 -0.00768 -0.01298 2.10659 A44 2.21169 0.00003 0.00710 0.00998 0.01680 2.22849 A45 1.89247 0.00086 0.00046 0.00199 0.00225 1.89473 A46 1.61746 -0.00046 0.00122 -0.00571 -0.00432 1.61314 A47 1.61822 -0.00111 -0.00450 -0.01765 -0.02207 1.59615 A48 1.87868 0.00101 -0.00124 0.00678 0.00556 1.88424 A49 2.20538 -0.00012 0.00168 0.00310 0.00453 2.20991 A50 2.09942 -0.00055 0.00120 0.00072 0.00174 2.10116 A51 1.85886 -0.00092 0.00278 -0.00678 -0.00430 1.85456 A52 2.28755 0.00015 -0.00040 0.00286 0.00214 2.28969 A53 2.13676 0.00078 -0.00158 0.00408 0.00217 2.13893 A54 1.93347 -0.00037 -0.00223 -0.00033 -0.00251 1.93097 D1 2.71596 -0.00060 0.00017 0.00588 0.00606 2.72202 D2 2.46727 -0.00036 0.00418 0.01865 0.02218 2.48945 D3 -1.52213 0.00036 0.00043 0.01502 0.01598 -1.50615 D4 -1.77082 0.00060 0.00445 0.02779 0.03209 -1.73873 D5 0.66215 -0.00045 0.00530 0.01429 0.01933 0.68148 D6 0.41346 -0.00021 0.00932 0.02706 0.03544 0.44890 D7 1.68494 0.00075 0.02785 0.07460 0.10249 1.78743 D8 -0.36963 0.00079 0.02445 0.07774 0.10211 -0.26752 D9 -2.40525 0.00071 0.02000 0.06253 0.08247 -2.32278 D10 -0.33652 -0.00057 0.03098 0.06286 0.09377 -0.24275 D11 -2.39109 -0.00053 0.02758 0.06601 0.09339 -2.29770 D12 1.85647 -0.00061 0.02313 0.05079 0.07375 1.93022 D13 -2.51858 0.00119 0.02608 0.07075 0.09706 -2.42152 D14 1.71003 0.00123 0.02268 0.07389 0.09668 1.80671 D15 -0.32559 0.00115 0.01823 0.05868 0.07704 -0.24855 D16 -1.03736 0.00008 -0.00679 -0.02775 -0.03481 -1.07217 D17 1.77120 -0.00034 -0.01488 -0.03663 -0.05173 1.71947 D18 -2.79118 -0.00031 -0.00802 -0.03146 -0.03986 -2.83104 D19 0.98850 0.00047 -0.01056 -0.02439 -0.03537 0.95313 D20 -2.48612 0.00006 -0.01865 -0.03327 -0.05229 -2.53841 D21 -0.76532 0.00008 -0.01179 -0.02810 -0.04041 -0.80573 D22 -3.11273 -0.00059 -0.00965 -0.03304 -0.04280 3.12765 D23 -0.30416 -0.00101 -0.01773 -0.04192 -0.05973 -0.36389 D24 1.41664 -0.00099 -0.01087 -0.03675 -0.04785 1.36879 D25 -0.50276 -0.00052 -0.00383 -0.01548 -0.01936 -0.52212 D26 -0.93229 -0.00059 -0.00185 -0.02206 -0.02377 -0.95606 D27 1.39097 -0.00046 -0.00551 -0.02285 -0.02840 1.36258 D28 0.79964 -0.00041 -0.00975 -0.04735 -0.05721 0.74243 D29 -2.76963 -0.00049 -0.00789 -0.03892 -0.04676 -2.81639 D30 -1.00221 0.00039 -0.01345 -0.04051 -0.05382 -1.05604 D31 2.99058 -0.00073 -0.01626 -0.06072 -0.07716 2.91341 D32 -0.57870 -0.00081 -0.01440 -0.05228 -0.06671 -0.64541 D33 1.18872 0.00007 -0.01996 -0.05387 -0.07377 1.11495 D34 -1.25975 -0.00055 -0.01840 -0.05985 -0.07832 -1.33807 D35 1.45416 -0.00063 -0.01654 -0.05142 -0.06787 1.38629 D36 -3.06161 0.00025 -0.02210 -0.05301 -0.07493 -3.13654 D37 -2.84213 0.00015 0.00936 0.00438 0.01352 -2.82861 D38 0.54786 0.00035 0.00716 0.00516 0.01190 0.55976 D39 -0.04154 -0.00026 0.00090 -0.00465 -0.00394 -0.04547 D40 -2.93473 -0.00006 -0.00131 -0.00387 -0.00556 -2.94029 D41 1.79277 -0.00054 0.00259 -0.00586 -0.00306 1.78972 D42 -1.10042 -0.00034 0.00039 -0.00508 -0.00468 -1.10510 D43 0.35132 0.00013 0.00269 0.01011 0.01270 0.36401 D44 -3.01097 -0.00015 0.00183 0.00126 0.00311 -3.00786 D45 -1.06121 0.00016 0.00098 -0.00336 -0.00215 -1.06336 D46 1.15710 0.00038 0.00751 0.00852 0.01599 1.17309 D47 -1.68811 -0.00012 0.00241 0.00877 0.01102 -1.67708 D48 1.23279 -0.00040 0.00155 -0.00008 0.00144 1.23423 D49 -3.10064 -0.00008 0.00070 -0.00470 -0.00382 -3.10446 D50 -0.88233 0.00014 0.00724 0.00718 0.01432 -0.86801 D51 2.48157 0.00001 0.00089 0.00969 0.01037 2.49194 D52 -0.88072 -0.00026 0.00003 0.00085 0.00078 -0.87994 D53 1.06904 0.00005 -0.00082 -0.00377 -0.00448 1.06456 D54 -2.99584 0.00027 0.00572 0.00811 0.01366 -2.98217 D55 2.84163 -0.00006 0.00050 0.01053 0.01118 2.85281 D56 -0.06553 0.00007 0.00326 0.01010 0.01342 -0.05211 D57 -0.05017 0.00002 -0.00175 0.01031 0.00852 -0.04165 D58 -2.95734 0.00015 0.00101 0.00988 0.01076 -2.94657 D59 -0.61876 -0.00027 -0.00296 0.00901 0.00638 -0.61238 D60 2.96120 -0.00023 -0.00399 -0.00110 -0.00498 2.95622 D61 1.15614 -0.00017 -0.00518 -0.00678 -0.01195 1.14419 D62 2.75952 -0.00013 -0.00023 0.00864 0.00863 2.76815 D63 0.05629 -0.00009 -0.00126 -0.00148 -0.00273 0.05356 D64 -1.74876 -0.00002 -0.00246 -0.00715 -0.00971 -1.75847 D65 1.19487 -0.00015 0.00493 0.00552 0.01005 1.20492 D66 3.10763 0.00090 0.00413 0.01098 0.01476 3.12239 D67 -1.07227 0.00022 0.00506 0.00978 0.01459 -1.05768 D68 -0.88692 -0.00078 0.00274 -0.00377 -0.00115 -0.88807 D69 1.02584 0.00027 0.00194 0.00168 0.00356 1.02940 D70 3.12913 -0.00041 0.00288 0.00048 0.00339 3.13252 D71 -3.01437 -0.00025 0.00097 0.00178 0.00261 -3.01175 D72 -1.10160 0.00080 0.00017 0.00723 0.00732 -1.09429 D73 1.00168 0.00012 0.00110 0.00603 0.00715 1.00884 D74 2.21826 -0.00057 0.00259 -0.01838 -0.01596 2.20230 D75 1.87473 -0.00057 0.00524 -0.02111 -0.01583 1.85890 D76 -0.04711 -0.00053 0.00649 -0.01927 -0.01282 -0.05992 D77 -2.84494 -0.00030 0.00065 -0.02096 -0.02006 -2.86500 D78 -0.93227 0.00034 -0.01080 0.01283 0.00185 -0.93042 D79 -1.27580 0.00034 -0.00814 0.01010 0.00198 -1.27382 D80 3.08555 0.00038 -0.00689 0.01195 0.00499 3.09054 D81 0.28772 0.00061 -0.01273 0.01026 -0.00225 0.28547 D82 0.10932 0.00100 -0.00748 0.02954 0.02213 0.13145 D83 -3.02438 0.00020 0.00433 0.00201 0.00635 -3.01803 D84 -1.02793 0.00058 0.00264 0.01078 0.01371 -1.01422 D85 -2.75696 0.00037 0.00159 0.01379 0.01554 -2.74142 D86 0.85530 -0.00027 -0.00213 -0.00990 -0.01196 0.84333 D87 -0.11253 0.00047 -0.00066 0.00667 0.00605 -0.10648 D88 -1.84155 0.00027 -0.00171 0.00968 0.00787 -1.83368 D89 1.77070 -0.00037 -0.00544 -0.01401 -0.01963 1.75107 D90 1.70114 0.00005 -0.00235 -0.00049 -0.00265 1.69849 D91 -0.02788 -0.00015 -0.00340 0.00252 -0.00083 -0.02871 D92 -2.69881 -0.00079 -0.00712 -0.02117 -0.02833 -2.72714 D93 -1.80735 -0.00034 0.00050 -0.00334 -0.00270 -1.81005 D94 2.74681 -0.00054 -0.00056 -0.00033 -0.00087 2.74594 D95 0.07588 -0.00118 -0.00428 -0.02402 -0.02838 0.04750 D96 -1.83190 -0.00017 -0.00163 0.01373 0.01224 -1.81966 D97 1.31656 -0.00151 0.02280 -0.01372 0.00921 1.32577 D98 0.09324 0.00075 -0.00091 0.01495 0.01400 0.10724 D99 -3.04149 -0.00059 0.02352 -0.01251 0.01098 -3.03051 D100 2.79816 0.00144 0.00276 0.03755 0.04028 2.83844 D101 -0.33657 0.00010 0.02719 0.01009 0.03725 -0.29932 D102 -0.12626 -0.00102 0.00534 -0.02761 -0.02223 -0.14849 D103 3.00921 0.00017 -0.01652 -0.00308 -0.01953 2.98968 Item Value Threshold Converged? Maximum Force 0.004417 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.174197 0.001800 NO RMS Displacement 0.026189 0.001200 NO Predicted change in Energy=-8.498290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769073 1.629316 0.050567 2 1 0 -2.073206 2.613544 0.395832 3 1 0 -1.167432 1.791177 -0.835803 4 6 0 -3.045491 0.807691 -0.291746 5 1 0 -3.202297 0.772343 -1.361043 6 1 0 -3.909214 1.298970 0.143969 7 6 0 -0.956523 0.985789 1.153532 8 1 0 -0.051013 1.489426 1.436843 9 6 0 -1.515801 0.084847 2.024027 10 1 0 -1.020479 -0.132351 2.949830 11 6 0 -2.543891 -0.748639 1.578372 12 1 0 -2.803122 -1.620004 2.146475 13 6 0 -3.001246 -0.592088 0.296573 14 1 0 -3.664033 -1.324472 -0.123577 15 6 0 0.585976 -1.346752 0.688211 16 6 0 -0.110109 -0.495614 -0.302370 17 6 0 -1.174493 -1.201158 -0.801107 18 6 0 -1.168053 -2.543480 -0.172274 19 8 0 -0.162179 -2.518267 0.790175 20 1 0 0.380892 0.334338 -0.742905 21 1 0 -1.654971 -1.047950 -1.740303 22 8 0 1.574754 -1.163422 1.327549 23 8 0 -1.836308 -3.509323 -0.376522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086467 0.000000 3 H 1.083432 1.735984 0.000000 4 C 1.556113 2.163147 2.188686 0.000000 5 H 2.186590 2.784148 2.335503 1.081311 0.000000 6 H 2.167501 2.272106 2.952896 1.084998 1.744170 7 C 1.513570 2.114398 2.156522 2.546435 3.378187 8 H 2.212025 2.537048 2.549974 3.524156 4.274688 9 C 2.518745 3.058763 3.348366 2.867972 3.843907 10 H 3.474131 3.895008 4.248832 3.936009 4.915529 11 C 2.930734 3.595028 3.764777 2.484171 3.374469 12 H 4.002520 4.639015 4.817221 3.449256 4.264428 13 C 2.552137 3.338741 3.213270 1.519032 2.156336 14 H 3.513696 4.278842 4.055558 2.226431 2.478135 15 C 3.848353 4.779192 3.904312 4.334684 4.800105 16 C 2.718832 3.742740 2.575247 3.211726 3.505728 17 C 3.015038 4.097841 2.992544 2.792052 2.884479 18 C 4.221743 5.266588 4.385148 3.843097 4.067678 19 O 4.509054 5.490266 4.714408 4.532773 4.969725 20 H 2.632284 3.537528 2.127985 3.488224 3.662402 21 H 3.223040 4.259640 3.019347 2.734093 2.418991 22 O 4.539960 5.333028 4.574858 5.277695 5.813426 23 O 5.156795 6.175934 5.362242 4.483963 4.600855 6 7 8 9 10 6 H 0.000000 7 C 3.136190 0.000000 8 H 4.073513 1.074180 0.000000 9 C 3.276758 1.371951 2.112636 0.000000 10 H 4.273913 2.116841 2.420569 1.072207 0.000000 11 C 2.848565 2.389240 3.353119 1.396524 2.140442 12 H 3.708622 3.344551 4.212628 2.139791 2.456889 13 C 2.103282 2.721207 3.786395 2.376739 3.342838 14 H 2.648423 3.781392 4.838062 3.348624 4.225560 15 C 5.244309 2.834885 3.001684 2.872515 3.028264 16 C 4.225275 2.242905 2.639836 2.779393 3.396694 17 C 3.823939 2.941235 3.675577 3.122768 3.903279 18 C 4.730582 3.776010 4.483455 3.442786 3.947512 19 O 5.387871 3.611291 4.061051 3.182905 3.330672 20 H 4.485764 2.410300 2.504411 3.363868 3.977176 21 H 3.760336 3.605303 4.370951 3.933546 4.820607 22 O 6.126838 3.325170 3.113305 3.405112 3.229572 23 O 5.261895 4.829195 5.609195 4.333985 4.809796 11 12 13 14 15 11 C 0.000000 12 H 1.072016 0.000000 13 C 1.369923 2.125559 0.000000 14 H 2.117293 2.445740 1.073405 0.000000 15 C 3.308503 3.699619 3.686605 4.326900 0.000000 16 C 3.086180 3.809647 2.954102 3.653676 1.479939 17 C 2.782434 3.393538 2.216505 2.583033 2.310522 18 C 2.859921 2.983766 2.718152 2.778177 2.291116 19 O 3.070079 3.101774 3.466138 3.810914 1.393765 20 H 3.887869 4.722914 3.657546 4.415499 2.217254 21 H 3.448676 4.092987 2.483774 2.593568 3.317952 22 O 4.147070 4.477153 4.725369 5.438436 1.191656 23 O 3.455960 3.296934 3.212538 2.859744 3.417285 16 17 18 19 20 16 C 0.000000 17 C 1.370928 0.000000 18 C 2.308664 1.482330 0.000000 19 O 2.299455 2.300377 1.392382 0.000000 20 H 1.060176 2.186403 3.317633 3.283689 0.000000 21 H 2.181589 1.066031 2.220905 3.285359 2.655233 22 O 2.437491 3.477205 3.417165 2.267446 2.820526 23 O 3.473861 2.438422 1.192114 2.268499 4.452409 21 22 23 21 H 0.000000 22 O 4.456027 0.000000 23 O 2.819777 4.476880 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328135 -0.693761 -0.658820 2 1 0 3.305008 -1.115279 -0.438701 3 1 0 2.132780 -0.909316 -1.702466 4 6 0 2.384211 0.841945 -0.413973 5 1 0 2.461116 1.376121 -1.350977 6 1 0 3.272759 1.075397 0.163266 7 6 0 1.319426 -1.377031 0.239257 8 1 0 1.213863 -2.439214 0.118899 9 6 0 0.883252 -0.793634 1.401863 10 1 0 0.408341 -1.397408 2.149891 11 6 0 0.789901 0.597825 1.475387 12 1 0 0.212061 1.049269 2.257384 13 6 0 1.198920 1.336932 0.396911 14 1 0 0.980446 2.387209 0.359716 15 6 0 -1.468757 -1.133714 -0.211750 16 6 0 -0.357376 -0.691369 -1.083175 17 6 0 -0.324051 0.679116 -1.073033 18 6 0 -1.441225 1.157203 -0.224118 19 8 0 -2.007891 0.022296 0.349992 20 1 0 0.052543 -1.344238 -1.810981 21 1 0 0.090011 1.310691 -1.825422 22 8 0 -1.890632 -2.220265 0.036184 23 8 0 -1.851920 2.256181 -0.012664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359272 0.8951697 0.6743246 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.0578008135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609019189 A.U. after 12 cycles Convg = 0.9229D-08 -V/T = 2.0019 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 -0.004418103 0.005348118 -0.001481416 2 1 -0.000188417 -0.000903013 0.000423387 3 1 -0.000195658 0.000653675 0.002028371 4 6 0.000645707 -0.001288848 -0.000682493 5 1 -0.000087312 -0.000078693 -0.000193936 6 1 0.000046916 0.000118437 -0.000313243 7 6 0.001599214 -0.003012350 0.000379900 8 1 0.000006851 -0.000037349 0.000009739 9 6 0.001029905 0.001851112 -0.000088809 10 1 0.000213534 -0.000555164 -0.000209138 11 6 -0.000183652 -0.000450718 -0.000656086 12 1 0.000084847 -0.000008289 0.000050621 13 6 -0.001476336 0.001183970 -0.000020962 14 1 -0.000814818 0.000249103 0.000516923 15 6 0.000825024 0.000570020 0.000780602 16 6 -0.002884189 -0.002964304 0.002869674 17 6 0.004106133 -0.001154535 -0.000141210 18 6 0.001125493 -0.001663288 -0.002673013 19 8 -0.000577720 0.000524480 0.000494198 20 1 0.002890021 0.000242927 -0.002811500 21 1 -0.001124759 0.000438057 0.001079337 22 8 0.000082260 0.000100577 -0.000201104 23 8 -0.000704938 0.000836074 0.000840155 ------------------------------------------------------------------- Cartesian Forces: Max 0.005348118 RMS 0.001516364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002764682 RMS 0.000500612 Search for a local minimum. Step number 12 out of a maximum of 138 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 11 12 DE= -1.10D-03 DEPred=-8.50D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0249D+00 1.2503D+00 Trust test= 1.29D+00 RLast= 4.17D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00301 0.01099 0.01236 0.01407 0.01671 Eigenvalues --- 0.02047 0.02408 0.02522 0.02705 0.03177 Eigenvalues --- 0.03468 0.03580 0.03666 0.03932 0.04089 Eigenvalues --- 0.04298 0.04603 0.05035 0.05181 0.05440 Eigenvalues --- 0.05823 0.06422 0.06849 0.07479 0.07741 Eigenvalues --- 0.08240 0.08662 0.09605 0.10030 0.10571 Eigenvalues --- 0.11947 0.14099 0.15424 0.15634 0.16912 Eigenvalues --- 0.20495 0.25001 0.25370 0.26268 0.27155 Eigenvalues --- 0.28567 0.29222 0.31425 0.32379 0.33260 Eigenvalues --- 0.33845 0.34119 0.34281 0.35064 0.35074 Eigenvalues --- 0.35090 0.35540 0.36407 0.38045 0.40193 Eigenvalues --- 0.44989 0.47378 0.50681 0.57795 1.04264 Eigenvalues --- 1.059251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.54888569D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.80901 -0.80901 Iteration 1 RMS(Cart)= 0.03386857 RMS(Int)= 0.00119261 Iteration 2 RMS(Cart)= 0.00122480 RMS(Int)= 0.00056304 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00056304 Iteration 1 RMS(Cart)= 0.00007409 RMS(Int)= 0.00003961 Iteration 2 RMS(Cart)= 0.00002886 RMS(Int)= 0.00004409 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00004798 Iteration 4 RMS(Cart)= 0.00000456 RMS(Int)= 0.00004978 Iteration 5 RMS(Cart)= 0.00000182 RMS(Int)= 0.00005053 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00005084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05313 -0.00063 0.00067 -0.00308 -0.00241 2.05072 R2 2.04739 -0.00058 0.00204 -0.00380 -0.00114 2.04625 R3 2.94063 0.00004 -0.00070 0.00594 0.00574 2.94637 R4 2.86023 0.00199 0.00042 0.00747 0.00749 2.86772 R5 4.86651 0.00159 0.06871 0.07115 0.13868 5.00519 R6 4.02131 0.00146 0.07744 0.06683 0.14465 4.16596 R7 2.04338 0.00021 0.00038 0.00054 0.00092 2.04430 R8 2.05035 -0.00011 -0.00170 0.00016 -0.00154 2.04881 R9 2.87055 -0.00013 0.00158 -0.00407 -0.00208 2.86847 R10 2.02991 -0.00001 -0.00008 0.00020 0.00012 2.03003 R11 2.59261 -0.00135 -0.00468 -0.00201 -0.00667 2.58595 R12 4.23848 -0.00027 0.00000 0.00000 0.00000 4.23848 R13 2.02618 0.00003 -0.00046 0.00027 -0.00019 2.02599 R14 2.63905 0.00067 0.00533 -0.00048 0.00487 2.64392 R15 2.02582 0.00001 0.00035 0.00001 0.00036 2.02618 R16 2.58878 -0.00008 -0.00727 0.00117 -0.00610 2.58268 R17 2.02844 0.00013 0.00023 0.00075 0.00098 2.02942 R18 4.18859 0.00158 0.00000 0.00000 0.00000 4.18859 R19 2.79668 0.00008 0.00218 0.00131 0.00335 2.80003 R20 2.63383 0.00027 -0.00092 0.00049 -0.00023 2.63361 R21 2.25190 -0.00002 -0.00015 -0.00016 -0.00030 2.25160 R22 2.59068 -0.00089 -0.00953 -0.00013 -0.01044 2.58023 R23 2.00344 0.00276 -0.00464 0.00461 -0.00015 2.00329 R24 2.80120 -0.00024 0.00002 -0.00077 -0.00078 2.80041 R25 2.01451 -0.00038 -0.00053 -0.00085 -0.00139 2.01312 R26 2.63122 0.00045 0.00168 0.00149 0.00343 2.63465 R27 2.25277 -0.00043 -0.00076 -0.00047 -0.00124 2.25153 A1 1.85469 0.00050 0.00591 0.00250 0.00760 1.86229 A2 1.89505 0.00000 0.00731 -0.00103 0.00647 1.90152 A3 1.87954 0.00031 -0.01108 -0.00062 -0.01043 1.86911 A4 1.93308 0.00033 -0.00789 0.00471 -0.00087 1.93222 A5 1.94076 -0.00116 -0.00184 -0.00612 -0.00841 1.93235 A6 1.95645 0.00007 0.00764 0.00061 0.00580 1.96225 A7 1.49660 0.00059 -0.02040 -0.01630 -0.03719 1.45941 A8 1.84009 0.00136 -0.02087 -0.01002 -0.03251 1.80758 A9 1.93237 0.00031 -0.00791 0.00588 -0.00113 1.93124 A10 1.90240 -0.00021 0.00991 -0.00462 0.00569 1.90810 A11 1.95785 -0.00019 0.00063 0.00377 0.00186 1.95971 A12 1.87180 -0.00011 -0.00093 -0.00345 -0.00468 1.86712 A13 1.93595 0.00007 -0.00805 0.00076 -0.00669 1.92927 A14 1.85970 0.00011 0.00753 -0.00321 0.00507 1.86477 A15 2.03242 -0.00003 -0.00048 0.00015 -0.00017 2.03225 A16 2.12084 -0.00013 -0.00371 -0.00330 -0.00741 2.11343 A17 1.58118 0.00064 0.01025 0.01199 0.02144 1.60263 A18 2.07623 0.00008 -0.00006 0.00204 0.00196 2.07819 A19 1.73428 -0.00016 -0.00095 -0.00545 -0.00590 1.72838 A20 1.70315 -0.00026 0.00304 -0.00344 -0.00001 1.70313 A21 2.08583 0.00022 0.00483 0.00076 0.00582 2.09165 A22 2.08238 -0.00011 -0.00352 -0.00075 -0.00475 2.07763 A23 2.08832 -0.00011 -0.00099 -0.00201 -0.00271 2.08562 A24 2.08751 -0.00018 -0.00158 -0.00222 -0.00347 2.08404 A25 2.06708 0.00020 0.00284 0.00349 0.00579 2.07287 A26 2.10366 -0.00003 -0.00160 -0.00223 -0.00361 2.10005 A27 2.06851 0.00035 0.01198 0.00443 0.01589 2.08439 A28 2.04784 -0.00027 -0.00323 -0.00388 -0.00642 2.04142 A29 1.65632 0.00053 -0.01739 -0.00507 -0.02322 1.63310 A30 2.08795 -0.00008 -0.00482 -0.00107 -0.00601 2.08194 A31 1.72827 -0.00101 0.00390 -0.00170 0.00288 1.73115 A32 1.69870 0.00049 0.00390 0.00790 0.01173 1.71043 A33 1.85449 -0.00053 0.00042 -0.00145 -0.00159 1.85290 A34 2.29281 0.00006 -0.00335 0.00188 -0.00157 2.29125 A35 2.13585 0.00047 0.00293 -0.00003 0.00281 2.13866 A36 0.91854 -0.00026 -0.00970 -0.01107 -0.02095 0.89759 A37 2.57262 -0.00071 -0.01675 -0.01524 -0.03196 2.54066 A38 1.63372 0.00008 0.01235 0.01194 0.02366 1.65737 A39 1.69398 -0.00044 -0.00568 -0.00125 -0.00678 1.68720 A40 1.85779 0.00019 0.00034 0.00175 0.00224 1.86003 A41 1.49818 0.00053 0.00109 0.00994 0.01087 1.50905 A42 1.88883 0.00042 -0.00210 0.00205 0.00043 1.88926 A43 2.10659 0.00000 -0.01050 0.00176 -0.00853 2.09806 A44 2.22849 -0.00056 0.01359 -0.00796 0.00480 2.23329 A45 1.89473 0.00001 0.00182 -0.00013 0.00118 1.89591 A46 1.61314 0.00021 -0.00350 0.00679 0.00376 1.61690 A47 1.59615 -0.00060 -0.01785 -0.01211 -0.02980 1.56635 A48 1.88424 0.00024 0.00449 -0.00077 0.00376 1.88800 A49 2.20991 0.00018 0.00366 0.00380 0.00691 2.21682 A50 2.10116 -0.00024 0.00141 0.00011 0.00128 2.10244 A51 1.85456 -0.00034 -0.00348 0.00089 -0.00291 1.85165 A52 2.28969 -0.00002 0.00173 -0.00031 0.00128 2.29097 A53 2.13893 0.00036 0.00176 -0.00046 0.00116 2.14009 A54 1.93097 0.00015 -0.00203 0.00127 -0.00065 1.93031 D1 2.72202 -0.00023 0.00491 0.01108 0.01566 2.73768 D2 2.48945 -0.00009 0.01794 0.03140 0.04780 2.53725 D3 -1.50615 0.00024 0.01293 0.01379 0.02739 -1.47876 D4 -1.73873 0.00038 0.02596 0.03411 0.05954 -1.67919 D5 0.68148 -0.00028 0.01564 0.01357 0.02810 0.70958 D6 0.44890 -0.00014 0.02867 0.03389 0.06024 0.50915 D7 1.78743 0.00015 0.08291 0.03410 0.11715 1.90458 D8 -0.26752 0.00022 0.08261 0.03766 0.12007 -0.14745 D9 -2.32278 0.00033 0.06672 0.04232 0.10894 -2.21384 D10 -0.24275 -0.00064 0.07586 0.02904 0.10459 -0.13816 D11 -2.29770 -0.00056 0.07555 0.03260 0.10751 -2.19019 D12 1.93022 -0.00046 0.05966 0.03726 0.09638 2.02660 D13 -2.42152 0.00058 0.07853 0.03303 0.11197 -2.30955 D14 1.80671 0.00065 0.07822 0.03659 0.11489 1.92160 D15 -0.24855 0.00076 0.06233 0.04125 0.10376 -0.14479 D16 -1.07217 -0.00011 -0.02816 -0.03083 -0.05955 -1.13172 D17 1.71947 -0.00033 -0.04185 -0.03388 -0.07621 1.64326 D18 -2.83104 -0.00025 -0.03225 -0.03083 -0.06385 -2.89489 D19 0.95313 0.00004 -0.02861 -0.03152 -0.06099 0.89214 D20 -2.53841 -0.00018 -0.04230 -0.03456 -0.07766 -2.61607 D21 -0.80573 -0.00010 -0.03269 -0.03151 -0.06530 -0.87103 D22 3.12765 -0.00036 -0.03463 -0.02952 -0.06419 3.06346 D23 -0.36389 -0.00058 -0.04832 -0.03257 -0.08086 -0.44475 D24 1.36879 -0.00050 -0.03871 -0.02952 -0.06850 1.30029 D25 -0.52212 -0.00061 -0.01566 -0.01735 -0.03338 -0.55550 D26 -0.95606 -0.00049 -0.01923 -0.03017 -0.04905 -1.00511 D27 1.36258 -0.00039 -0.02297 -0.02247 -0.04577 1.31680 D28 0.74243 -0.00063 -0.04629 -0.02981 -0.07653 0.66590 D29 -2.81639 -0.00064 -0.03783 -0.03139 -0.06928 -2.88567 D30 -1.05604 0.00015 -0.04354 -0.02585 -0.06951 -1.12555 D31 2.91341 -0.00031 -0.06243 -0.01873 -0.08166 2.83175 D32 -0.64541 -0.00032 -0.05397 -0.02032 -0.07441 -0.71982 D33 1.11495 0.00047 -0.05968 -0.01478 -0.07464 1.04031 D34 -1.33807 -0.00034 -0.06336 -0.02428 -0.08782 -1.42589 D35 1.38629 -0.00035 -0.05490 -0.02587 -0.08057 1.30572 D36 -3.13654 0.00044 -0.06062 -0.02033 -0.08080 3.06585 D37 -2.82861 -0.00005 0.01094 -0.00509 0.00545 -2.82316 D38 0.55976 -0.00002 0.00963 0.00431 0.01317 0.57293 D39 -0.04547 -0.00030 -0.00318 -0.00861 -0.01213 -0.05760 D40 -2.94029 -0.00027 -0.00450 0.00079 -0.00441 -2.94470 D41 1.78972 -0.00063 -0.00247 -0.01654 -0.01852 1.77119 D42 -1.10510 -0.00060 -0.00379 -0.00715 -0.01080 -1.11590 D43 0.36401 0.00005 0.01027 0.00938 0.01948 0.38349 D44 -3.00786 -0.00013 0.00251 -0.00266 -0.00025 -3.00811 D45 -1.06336 0.00020 -0.00174 -0.00048 -0.00171 -1.06508 D46 1.17309 -0.00019 0.01294 -0.00545 0.00720 1.18029 D47 -1.67708 -0.00002 0.00892 0.00746 0.01615 -1.66093 D48 1.23423 -0.00021 0.00116 -0.00457 -0.00357 1.23065 D49 -3.10446 0.00013 -0.00309 -0.00240 -0.00504 -3.10950 D50 -0.86801 -0.00027 0.01158 -0.00736 0.00388 -0.86413 D51 2.49194 0.00000 0.00839 0.00766 0.01560 2.50754 D52 -0.87994 -0.00018 0.00063 -0.00437 -0.00413 -0.88406 D53 1.06456 0.00016 -0.00362 -0.00220 -0.00559 1.05897 D54 -2.98217 -0.00024 0.01105 -0.00717 0.00332 -2.97885 D55 2.85281 0.00004 0.00904 0.00657 0.01597 2.86878 D56 -0.05211 0.00008 0.01086 0.01131 0.02242 -0.02969 D57 -0.04165 0.00002 0.00689 0.01558 0.02244 -0.01921 D58 -2.94657 0.00006 0.00871 0.02033 0.02889 -2.91768 D59 -0.61238 -0.00008 0.00516 -0.00002 0.00585 -0.60653 D60 2.95622 -0.00003 -0.00403 0.00225 -0.00164 2.95458 D61 1.14419 0.00004 -0.00967 -0.00576 -0.01553 1.12866 D62 2.76815 -0.00002 0.00698 0.00476 0.01233 2.78048 D63 0.05356 0.00003 -0.00221 0.00703 0.00484 0.05840 D64 -1.75847 0.00011 -0.00785 -0.00098 -0.00905 -1.76752 D65 1.20492 -0.00004 0.00813 0.00124 0.00853 1.21345 D66 3.12239 0.00030 0.01194 0.00292 0.01416 3.13655 D67 -1.05768 0.00003 0.01181 0.00263 0.01387 -1.04380 D68 -0.88807 -0.00033 -0.00093 -0.00182 -0.00301 -0.89108 D69 1.02940 0.00000 0.00288 -0.00014 0.00262 1.03202 D70 3.13252 -0.00027 0.00274 -0.00043 0.00233 3.13485 D71 -3.01175 -0.00013 0.00211 -0.00238 -0.00065 -3.01241 D72 -1.09429 0.00021 0.00592 -0.00070 0.00498 -1.08931 D73 1.00884 -0.00006 0.00579 -0.00099 0.00469 1.01352 D74 2.20230 -0.00014 -0.01291 0.01825 0.00467 2.20696 D75 1.85890 0.00005 -0.01280 0.01145 -0.00110 1.85781 D76 -0.05992 -0.00010 -0.01037 0.00954 -0.00095 -0.06088 D77 -2.86500 0.00040 -0.01623 0.02253 0.00661 -2.85839 D78 -0.93042 -0.00018 0.00150 -0.03504 -0.03416 -0.96458 D79 -1.27382 0.00000 0.00160 -0.04185 -0.03992 -1.31374 D80 3.09054 -0.00014 0.00404 -0.04376 -0.03978 3.05076 D81 0.28547 0.00036 -0.00182 -0.03076 -0.03222 0.25325 D82 0.13145 0.00030 0.01790 -0.01351 0.00441 0.13586 D83 -3.01803 0.00034 0.00514 0.03386 0.03899 -2.97904 D84 -1.01422 0.00071 0.01110 0.01290 0.02464 -0.98958 D85 -2.74142 0.00038 0.01257 0.00563 0.01848 -2.72294 D86 0.84333 0.00001 -0.00968 -0.00164 -0.01123 0.83210 D87 -0.10648 0.00044 0.00489 0.00486 0.00982 -0.09666 D88 -1.83368 0.00011 0.00637 -0.00240 0.00366 -1.83002 D89 1.75107 -0.00026 -0.01588 -0.00968 -0.02605 1.72502 D90 1.69849 0.00019 -0.00215 0.00496 0.00331 1.70180 D91 -0.02871 -0.00014 -0.00067 -0.00231 -0.00285 -0.03156 D92 -2.72714 -0.00051 -0.02292 -0.00958 -0.03256 -2.75970 D93 -1.81005 -0.00019 -0.00218 -0.00656 -0.00846 -1.81851 D94 2.74594 -0.00052 -0.00070 -0.01382 -0.01462 2.73132 D95 0.04750 -0.00089 -0.02296 -0.02110 -0.04433 0.00317 D96 -1.81966 0.00019 0.00990 -0.00795 0.00217 -1.81749 D97 1.32577 -0.00082 0.00745 -0.04266 -0.03493 1.29084 D98 0.10724 0.00032 0.01133 -0.00576 0.00544 0.11268 D99 -3.03051 -0.00069 0.00888 -0.04047 -0.03166 -3.06218 D100 2.83844 0.00078 0.03258 0.00211 0.03448 2.87292 D101 -0.29932 -0.00023 0.03014 -0.03260 -0.00262 -0.30194 D102 -0.14849 -0.00039 -0.01798 0.01195 -0.00593 -0.15442 D103 2.98968 0.00051 -0.01580 0.04294 0.02718 3.01686 Item Value Threshold Converged? Maximum Force 0.002822 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.215648 0.001800 NO RMS Displacement 0.033887 0.001200 NO Predicted change in Energy=-6.131328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.785737 1.648503 0.078571 2 1 0 -2.125784 2.597138 0.481191 3 1 0 -1.181447 1.877859 -0.790193 4 6 0 -3.027052 0.794818 -0.323063 5 1 0 -3.107994 0.722049 -1.399371 6 1 0 -3.928118 1.283684 0.029853 7 6 0 -0.948158 0.981971 1.154261 8 1 0 -0.035968 1.479475 1.427027 9 6 0 -1.501667 0.083472 2.025416 10 1 0 -0.995975 -0.153180 2.940668 11 6 0 -2.545703 -0.736311 1.583349 12 1 0 -2.814944 -1.601237 2.156972 13 6 0 -3.002232 -0.587406 0.303793 14 1 0 -3.676576 -1.318220 -0.101775 15 6 0 0.587280 -1.345498 0.681621 16 6 0 -0.116799 -0.499426 -0.310296 17 6 0 -1.179848 -1.205151 -0.796299 18 6 0 -1.171132 -2.546447 -0.166282 19 8 0 -0.161456 -2.515483 0.794647 20 1 0 0.380354 0.322301 -0.759077 21 1 0 -1.688154 -1.045047 -1.718716 22 8 0 1.599095 -1.171280 1.286219 23 8 0 -1.859295 -3.502662 -0.344211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085193 0.000000 3 H 1.082830 1.739411 0.000000 4 C 1.559151 2.169669 2.190307 0.000000 5 H 2.188834 2.831467 2.327783 1.081797 0.000000 6 H 2.173767 2.275363 2.927408 1.084185 1.740895 7 C 1.517535 2.109168 2.153587 2.557208 3.354622 8 H 2.215535 2.551687 2.527231 3.532443 4.242589 9 C 2.514005 3.015406 3.354105 2.889320 3.836305 10 H 3.472950 3.858723 4.251922 3.959282 4.905363 11 C 2.920487 3.535954 3.785337 2.492080 3.367433 12 H 3.992472 4.572695 4.843367 3.454946 4.258064 13 C 2.555362 3.307711 3.254165 1.517929 2.150959 14 H 3.522676 4.251451 4.112725 2.221662 2.483896 15 C 3.867676 4.790122 3.960386 4.318998 4.718085 16 C 2.747757 3.775074 2.648633 3.185091 3.409594 17 C 3.045626 4.121186 3.083016 2.763330 2.792049 18 C 4.246799 5.271342 4.468093 3.825320 3.994372 19 O 4.526569 5.485958 4.780538 4.518740 4.896674 20 H 2.674400 3.604702 2.204530 3.467535 3.569082 21 H 3.239595 4.277455 3.108422 2.669382 2.289226 22 O 4.568006 5.359456 4.619540 5.277933 5.740538 23 O 5.169009 6.161158 5.441358 4.453363 4.529988 6 7 8 9 10 6 H 0.000000 7 C 3.199295 0.000000 8 H 4.139959 1.074244 0.000000 9 C 3.363101 1.368424 2.110726 0.000000 10 H 4.374344 2.117098 2.424517 1.072107 0.000000 11 C 2.899103 2.385113 3.351554 1.399100 2.141031 12 H 3.753207 3.341151 4.212637 2.140152 2.453507 13 C 2.105537 2.721298 3.785812 2.380286 3.341666 14 H 2.617346 3.783223 4.839252 3.349614 4.218934 15 C 5.265568 2.828086 2.987397 2.865561 3.005264 16 C 4.221532 2.242905 2.634554 2.777262 3.385500 17 C 3.798659 2.939706 3.668631 3.118685 3.886564 18 C 4.723277 3.774028 4.476078 3.439371 3.925755 19 O 5.404287 3.602833 4.046645 3.172621 3.298834 20 H 4.484373 2.420944 2.508272 3.369339 3.975988 21 H 3.673951 3.593104 4.358742 3.914953 4.794205 22 O 6.177005 3.338024 3.117653 3.425718 3.241623 23 O 5.227720 4.815342 5.593164 4.313164 4.770197 11 12 13 14 15 11 C 0.000000 12 H 1.072209 0.000000 13 C 1.366695 2.120662 0.000000 14 H 2.111193 2.434019 1.073925 0.000000 15 C 3.316595 3.717148 3.688096 4.335311 0.000000 16 C 3.088946 3.818559 2.951368 3.658677 1.481710 17 C 2.783541 3.398858 2.216505 2.593993 2.307962 18 C 2.868318 2.998842 2.722451 2.791049 2.291993 19 O 3.077684 3.119739 3.468202 3.820089 1.393644 20 H 3.894796 4.734266 3.660485 4.425160 2.213591 21 H 3.425543 4.074305 2.454949 2.577391 3.321067 22 O 4.178138 4.519604 4.741127 5.457181 1.191495 23 O 3.440834 3.283991 3.197644 2.851854 3.419271 16 17 18 19 20 16 C 0.000000 17 C 1.365401 0.000000 18 C 2.307088 1.481915 0.000000 19 O 2.299430 2.298957 1.394199 0.000000 20 H 1.060094 2.183741 3.314850 3.280341 0.000000 21 H 2.179566 1.065298 2.220713 3.287854 2.658811 22 O 2.438143 3.472831 3.416870 2.268935 2.810578 23 O 3.472300 2.438153 1.191459 2.270282 4.451796 21 22 23 21 H 0.000000 22 O 4.455511 0.000000 23 O 2.821068 4.478181 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349424 -0.719853 -0.622399 2 1 0 3.314421 -1.118013 -0.325933 3 1 0 2.206840 -0.990677 -1.661074 4 6 0 2.367935 0.830101 -0.454319 5 1 0 2.373923 1.318508 -1.419569 6 1 0 3.278340 1.124894 0.055307 7 6 0 1.304203 -1.384838 0.254082 8 1 0 1.184596 -2.445707 0.134700 9 6 0 0.869269 -0.792393 1.408389 10 1 0 0.369309 -1.379048 2.153568 11 6 0 0.803298 0.603698 1.472106 12 1 0 0.238393 1.068831 2.255793 13 6 0 1.209709 1.331468 0.389038 14 1 0 1.004261 2.385071 0.357003 15 6 0 -1.474201 -1.127007 -0.206423 16 6 0 -0.359800 -0.690672 -1.080029 17 6 0 -0.320619 0.674151 -1.073467 18 6 0 -1.436137 1.164547 -0.230136 19 8 0 -2.006244 0.033493 0.352518 20 1 0 0.036932 -1.350880 -1.808403 21 1 0 0.118231 1.306687 -1.809788 22 8 0 -1.921753 -2.208699 0.015617 23 8 0 -1.822469 2.268346 -0.002217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350494 0.8953242 0.6737993 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9858545436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609622889 A.U. after 12 cycles Convg = 0.8444D-08 -V/T = 2.0019 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 -0.001544005 0.001752596 -0.000126110 2 1 -0.000518141 -0.000162005 -0.000162276 3 1 -0.000186714 0.000843843 0.001315545 4 6 0.001001982 -0.000704016 -0.000856112 5 1 -0.000485574 0.000436604 0.000134522 6 1 0.000009074 0.000638482 0.000449549 7 6 0.000519263 0.000023215 0.000165465 8 1 -0.000068179 0.000143108 -0.000150243 9 6 -0.000303530 -0.000631119 -0.000473442 10 1 0.000066008 -0.000047672 0.000116754 11 6 0.000872558 -0.000370808 0.001859816 12 1 0.000118909 -0.000025184 -0.000102958 13 6 -0.003388088 0.001754387 -0.000379897 14 1 -0.000133777 0.000221486 -0.000044835 15 6 0.002771564 -0.001779573 -0.004391130 16 6 0.000248297 -0.000972789 0.004453526 17 6 0.001498713 -0.004127700 -0.002682826 18 6 -0.001712202 0.001422693 0.002355872 19 8 -0.000435630 0.000015749 0.000238653 20 1 0.001757876 0.001633250 -0.002820219 21 1 0.000541497 -0.000308299 0.000048064 22 8 -0.001289060 0.001034483 0.001838533 23 8 0.000659158 -0.000790733 -0.000786251 ------------------------------------------------------------------- Cartesian Forces: Max 0.004453526 RMS 0.001434003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003194066 RMS 0.000522598 Search for a local minimum. Step number 13 out of a maximum of 138 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 12 13 DE= -6.04D-04 DEPred=-6.13D-04 R= 9.85D-01 SS= 1.41D+00 RLast= 5.40D-01 DXNew= 5.0249D+00 1.6204D+00 Trust test= 9.85D-01 RLast= 5.40D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00209 0.01212 0.01298 0.01524 0.01923 Eigenvalues --- 0.02075 0.02523 0.02559 0.02722 0.03163 Eigenvalues --- 0.03372 0.03616 0.03798 0.03970 0.04051 Eigenvalues --- 0.04285 0.04610 0.04995 0.05231 0.05468 Eigenvalues --- 0.05819 0.06500 0.06856 0.07396 0.07789 Eigenvalues --- 0.08240 0.08582 0.09630 0.09974 0.10490 Eigenvalues --- 0.11974 0.13927 0.15388 0.15618 0.16944 Eigenvalues --- 0.20388 0.24989 0.25383 0.26199 0.27213 Eigenvalues --- 0.28574 0.29261 0.31434 0.32406 0.33325 Eigenvalues --- 0.33957 0.34170 0.34306 0.35066 0.35075 Eigenvalues --- 0.35090 0.35580 0.36552 0.37503 0.40231 Eigenvalues --- 0.44993 0.47655 0.50569 0.58174 1.04264 Eigenvalues --- 1.059561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.25581788D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.65670 0.95897 -0.61567 Iteration 1 RMS(Cart)= 0.01456401 RMS(Int)= 0.00044744 Iteration 2 RMS(Cart)= 0.00022380 RMS(Int)= 0.00039649 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00039649 Iteration 1 RMS(Cart)= 0.00004783 RMS(Int)= 0.00002538 Iteration 2 RMS(Cart)= 0.00001852 RMS(Int)= 0.00002826 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00003076 Iteration 4 RMS(Cart)= 0.00000295 RMS(Int)= 0.00003192 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00003241 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05072 -0.00004 0.00134 -0.00195 -0.00062 2.05010 R2 2.04625 -0.00017 0.00195 -0.00254 -0.00013 2.04612 R3 2.94637 0.00003 -0.00250 0.00281 0.00064 2.94701 R4 2.86772 0.00048 -0.00225 0.00427 0.00178 2.86950 R5 5.00519 0.00145 0.00468 0.06415 0.06810 5.07329 R6 4.16596 0.00074 0.00927 0.05725 0.06667 4.23262 R7 2.04430 -0.00013 -0.00003 0.00005 0.00002 2.04432 R8 2.04881 0.00043 -0.00076 0.00117 0.00040 2.04921 R9 2.86847 0.00044 0.00192 -0.00257 -0.00033 2.86815 R10 2.03003 -0.00003 -0.00010 -0.00023 -0.00034 2.02969 R11 2.58595 0.00028 -0.00127 -0.00077 -0.00205 2.58390 R12 4.23848 0.00057 0.00000 0.00000 0.00000 4.23848 R13 2.02599 0.00014 -0.00029 0.00038 0.00009 2.02608 R14 2.64392 -0.00044 0.00239 -0.00151 0.00084 2.64475 R15 2.02618 -0.00006 0.00014 -0.00032 -0.00018 2.02601 R16 2.58268 0.00164 -0.00344 0.00342 -0.00004 2.58264 R17 2.02942 -0.00005 -0.00016 0.00024 0.00008 2.02950 R18 4.18859 0.00287 0.00000 0.00000 0.00000 4.18859 R19 2.80003 -0.00059 0.00051 0.00044 0.00085 2.80088 R20 2.63361 0.00054 -0.00063 0.00104 0.00058 2.63419 R21 2.25160 -0.00001 -0.00001 0.00045 0.00044 2.25204 R22 2.58023 0.00188 -0.00367 0.00385 -0.00033 2.57991 R23 2.00329 0.00319 -0.00348 0.00824 0.00466 2.00795 R24 2.80041 -0.00009 0.00029 -0.00049 -0.00025 2.80017 R25 2.01312 -0.00035 0.00007 -0.00123 -0.00116 2.01196 R26 2.63465 0.00009 0.00010 0.00117 0.00146 2.63611 R27 2.25153 0.00037 -0.00016 0.00013 -0.00003 2.25150 A1 1.86229 0.00021 0.00189 0.00012 0.00144 1.86373 A2 1.90152 -0.00043 0.00334 -0.00468 -0.00108 1.90044 A3 1.86911 0.00030 -0.00485 0.00205 -0.00198 1.86713 A4 1.93222 0.00038 -0.00571 0.00596 0.00178 1.93400 A5 1.93235 -0.00072 0.00149 -0.00224 -0.00096 1.93138 A6 1.96225 0.00026 0.00383 -0.00136 0.00070 1.96295 A7 1.45941 0.00041 -0.00276 -0.01644 -0.01955 1.43986 A8 1.80758 0.00117 -0.00472 -0.01007 -0.01577 1.79181 A9 1.93124 0.00020 -0.00563 0.00729 0.00225 1.93349 A10 1.90810 -0.00056 0.00559 -0.01013 -0.00418 1.90392 A11 1.95971 -0.00003 -0.00016 0.00319 0.00107 1.96079 A12 1.86712 -0.00006 0.00090 -0.00383 -0.00314 1.86398 A13 1.92927 0.00016 -0.00383 0.00596 0.00258 1.93184 A14 1.86477 0.00028 0.00399 -0.00353 0.00101 1.86578 A15 2.03225 -0.00011 -0.00030 -0.00125 -0.00146 2.03079 A16 2.11343 -0.00010 -0.00028 -0.00161 -0.00219 2.11125 A17 1.60263 0.00057 0.00044 0.01008 0.00993 1.61256 A18 2.07819 0.00015 -0.00072 0.00233 0.00158 2.07977 A19 1.72838 -0.00024 0.00130 -0.00409 -0.00241 1.72597 A20 1.70313 -0.00019 0.00232 -0.00455 -0.00195 1.70119 A21 2.09165 -0.00014 0.00168 0.00034 0.00220 2.09384 A22 2.07763 0.00028 -0.00105 0.00005 -0.00134 2.07629 A23 2.08562 -0.00007 0.00018 -0.00130 -0.00088 2.08473 A24 2.08404 0.00009 -0.00001 -0.00113 -0.00090 2.08314 A25 2.07287 -0.00009 0.00018 0.00123 0.00101 2.07388 A26 2.10005 0.00002 0.00002 -0.00096 -0.00078 2.09928 A27 2.08439 -0.00011 0.00367 0.00225 0.00554 2.08993 A28 2.04142 0.00015 -0.00025 -0.00311 -0.00289 2.03853 A29 1.63310 0.00051 -0.00527 0.00154 -0.00426 1.62885 A30 2.08194 -0.00001 -0.00161 -0.00011 -0.00182 2.08013 A31 1.73115 -0.00063 0.00198 -0.00477 -0.00231 1.72884 A32 1.71043 0.00006 -0.00106 0.00569 0.00462 1.71505 A33 1.85290 0.00000 0.00086 -0.00103 -0.00062 1.85228 A34 2.29125 0.00005 -0.00201 0.00208 0.00005 2.29129 A35 2.13866 -0.00002 0.00127 -0.00044 0.00081 2.13947 A36 0.89759 -0.00041 -0.00019 -0.00942 -0.00970 0.88788 A37 2.54066 -0.00026 -0.00178 -0.01487 -0.01655 2.52411 A38 1.65737 0.00038 0.00128 0.01510 0.01583 1.67320 A39 1.68720 0.00011 -0.00200 -0.00130 -0.00315 1.68406 A40 1.86003 0.00026 -0.00051 0.00257 0.00210 1.86213 A41 1.50905 0.00024 -0.00291 0.01298 0.00995 1.51900 A42 1.88926 -0.00024 -0.00174 0.00069 -0.00073 1.88852 A43 2.09806 0.00045 -0.00506 0.00370 -0.00125 2.09681 A44 2.23329 -0.00043 0.00870 -0.01006 -0.00190 2.23138 A45 1.89591 -0.00073 0.00098 -0.00201 -0.00141 1.89449 A46 1.61690 0.00021 -0.00395 0.00257 -0.00100 1.61590 A47 1.56635 0.00032 -0.00336 -0.00589 -0.00912 1.55723 A48 1.88800 0.00006 0.00213 -0.00065 0.00144 1.88944 A49 2.21682 -0.00024 0.00042 0.00182 0.00183 2.21864 A50 2.10244 0.00028 0.00063 0.00142 0.00181 2.10425 A51 1.85165 -0.00025 -0.00165 0.00068 -0.00116 1.85049 A52 2.29097 0.00033 0.00088 0.00032 0.00130 2.29227 A53 2.14009 -0.00006 0.00094 -0.00079 0.00024 2.14033 A54 1.93031 0.00043 -0.00132 0.00105 -0.00028 1.93003 D1 2.73768 -0.00002 -0.00164 0.01130 0.00954 2.74723 D2 2.53725 0.00004 -0.00276 0.03094 0.02713 2.56438 D3 -1.47876 -0.00020 0.00044 0.00901 0.01008 -1.46868 D4 -1.67919 -0.00014 -0.00068 0.02865 0.02767 -1.65153 D5 0.70958 -0.00012 0.00226 0.00997 0.01159 0.72117 D6 0.50915 -0.00006 0.00114 0.02961 0.02918 0.53832 D7 1.90458 -0.00032 0.02288 0.01579 0.03878 1.94337 D8 -0.14745 -0.00002 0.02164 0.02232 0.04383 -0.10362 D9 -2.21384 0.00002 0.01337 0.03137 0.04464 -2.16921 D10 -0.13816 -0.00053 0.02182 0.01501 0.03665 -0.10151 D11 -2.19019 -0.00023 0.02059 0.02153 0.04169 -2.14850 D12 2.02660 -0.00019 0.01232 0.03059 0.04251 2.06910 D13 -2.30955 -0.00006 0.02132 0.01443 0.03604 -2.27351 D14 1.92160 0.00023 0.02008 0.02095 0.04108 1.96268 D15 -0.14479 0.00027 0.01181 0.03001 0.04189 -0.10290 D16 -1.13172 -0.00012 -0.00099 -0.02692 -0.02831 -1.16004 D17 1.64326 -0.00025 -0.00569 -0.02799 -0.03403 1.60923 D18 -2.89489 -0.00013 -0.00262 -0.02733 -0.03050 -2.92539 D19 0.89214 -0.00008 -0.00083 -0.02679 -0.02824 0.86391 D20 -2.61607 -0.00021 -0.00553 -0.02786 -0.03395 -2.65002 D21 -0.87103 -0.00009 -0.00246 -0.02721 -0.03042 -0.90145 D22 3.06346 0.00006 -0.00431 -0.02169 -0.02611 3.03735 D23 -0.44475 -0.00007 -0.00901 -0.02276 -0.03182 -0.47657 D24 1.30029 0.00005 -0.00594 -0.02210 -0.02830 1.27200 D25 -0.55550 -0.00030 -0.00046 -0.01332 -0.01395 -0.56946 D26 -1.00511 -0.00007 0.00221 -0.03165 -0.02911 -1.03422 D27 1.31680 -0.00021 -0.00177 -0.02072 -0.02269 1.29411 D28 0.66590 -0.00046 -0.00895 -0.02193 -0.03112 0.63477 D29 -2.88567 -0.00037 -0.00501 -0.02449 -0.02947 -2.91514 D30 -1.12555 -0.00001 -0.00927 -0.01773 -0.02694 -1.15249 D31 2.83175 -0.00010 -0.01947 -0.00563 -0.02546 2.80630 D32 -0.71982 -0.00001 -0.01553 -0.00819 -0.02380 -0.74362 D33 1.04031 0.00035 -0.01980 -0.00142 -0.02127 1.01903 D34 -1.42589 0.00007 -0.01807 -0.00908 -0.02727 -1.45316 D35 1.30572 0.00015 -0.01412 -0.01164 -0.02561 1.28011 D36 3.06585 0.00052 -0.01839 -0.00487 -0.02309 3.04276 D37 -2.82316 0.00013 0.00646 -0.00317 0.00298 -2.82018 D38 0.57293 -0.00018 0.00281 0.00102 0.00323 0.57615 D39 -0.05760 -0.00006 0.00174 -0.00503 -0.00354 -0.06115 D40 -2.94470 -0.00037 -0.00191 -0.00085 -0.00329 -2.94799 D41 1.77119 -0.00041 0.00448 -0.01196 -0.00713 1.76407 D42 -1.11590 -0.00072 0.00083 -0.00778 -0.00688 -1.12278 D43 0.38349 0.00012 0.00113 0.00694 0.00793 0.39142 D44 -3.00811 0.00015 0.00200 -0.00826 -0.00631 -3.01442 D45 -1.06508 0.00000 -0.00074 -0.00737 -0.00774 -1.07282 D46 1.18029 -0.00033 0.00737 -0.01327 -0.00605 1.17425 D47 -1.66093 0.00015 0.00124 0.00673 0.00776 -1.65317 D48 1.23065 0.00017 0.00211 -0.00847 -0.00648 1.22417 D49 -3.10950 0.00003 -0.00062 -0.00758 -0.00791 -3.11741 D50 -0.86413 -0.00031 0.00748 -0.01349 -0.00621 -0.87035 D51 2.50754 0.00010 0.00103 0.00654 0.00723 2.51477 D52 -0.88406 0.00012 0.00190 -0.00866 -0.00701 -0.89107 D53 1.05897 -0.00003 -0.00084 -0.00777 -0.00844 1.05053 D54 -2.97885 -0.00036 0.00727 -0.01367 -0.00675 -2.98559 D55 2.86878 0.00018 0.00140 0.00659 0.00824 2.87702 D56 -0.02969 0.00009 0.00057 0.01065 0.01137 -0.01832 D57 -0.01921 -0.00012 -0.00246 0.01052 0.00803 -0.01118 D58 -2.91768 -0.00021 -0.00329 0.01458 0.01116 -2.90652 D59 -0.60653 0.00018 0.00192 -0.00034 0.00209 -0.60443 D60 2.95458 0.00006 -0.00250 0.00296 0.00059 2.95517 D61 1.12866 0.00038 -0.00203 -0.00081 -0.00290 1.12577 D62 2.78048 0.00009 0.00108 0.00378 0.00527 2.78574 D63 0.05840 -0.00004 -0.00334 0.00708 0.00376 0.06216 D64 -1.76752 0.00028 -0.00287 0.00332 0.00028 -1.76724 D65 1.21345 -0.00058 0.00326 -0.01004 -0.00739 1.20607 D66 3.13655 -0.00056 0.00422 -0.01011 -0.00647 3.13008 D67 -1.04380 -0.00026 0.00422 -0.00893 -0.00511 -1.04891 D68 -0.89108 -0.00048 0.00033 -0.01189 -0.01174 -0.90282 D69 1.03202 -0.00046 0.00129 -0.01196 -0.01083 1.02119 D70 3.13485 -0.00016 0.00129 -0.01078 -0.00946 3.12539 D71 -3.01241 -0.00031 0.00183 -0.01208 -0.01049 -3.02290 D72 -1.08931 -0.00030 0.00280 -0.01216 -0.00958 -1.09889 D73 1.01352 0.00001 0.00279 -0.01098 -0.00822 1.00531 D74 2.20696 -0.00059 -0.01143 0.00610 -0.00581 2.20115 D75 1.85781 -0.00030 -0.00937 -0.00493 -0.01416 1.84365 D76 -0.06088 -0.00056 -0.00756 -0.00737 -0.01502 -0.07589 D77 -2.85839 0.00010 -0.01462 0.00983 -0.00457 -2.86296 D78 -0.96458 0.00062 0.01286 0.03012 0.04253 -0.92205 D79 -1.31374 0.00092 0.01493 0.01908 0.03418 -1.27955 D80 3.05076 0.00065 0.01673 0.01664 0.03333 3.08409 D81 0.25325 0.00131 0.00968 0.03384 0.04378 0.29703 D82 0.13586 0.00032 0.01211 0.00087 0.01298 0.14883 D83 -2.97904 -0.00076 -0.00948 -0.02059 -0.03013 -3.00917 D84 -0.98958 0.00081 -0.00001 0.01817 0.01862 -0.97096 D85 -2.72294 0.00083 0.00323 0.01632 0.01973 -2.70321 D86 0.83210 0.00048 -0.00351 0.00938 0.00595 0.83805 D87 -0.09666 0.00046 0.00035 0.01265 0.01305 -0.08361 D88 -1.83002 0.00048 0.00359 0.01080 0.01416 -1.81586 D89 1.72502 0.00013 -0.00314 0.00386 0.00038 1.72540 D90 1.70180 0.00060 -0.00277 0.01251 0.01010 1.71190 D91 -0.03156 0.00062 0.00047 0.01065 0.01121 -0.02035 D92 -2.75970 0.00027 -0.00626 0.00372 -0.00257 -2.76227 D93 -1.81851 0.00010 0.00124 -0.00262 -0.00120 -1.81971 D94 2.73132 0.00012 0.00448 -0.00447 -0.00009 2.73123 D95 0.00317 -0.00022 -0.00225 -0.01141 -0.01387 -0.01070 D96 -1.81749 0.00022 0.00679 -0.00882 -0.00184 -1.81933 D97 1.29084 0.00092 0.01766 -0.00146 0.01643 1.30727 D98 0.11268 -0.00047 0.00676 -0.01013 -0.00347 0.10921 D99 -3.06218 0.00023 0.01763 -0.00277 0.01480 -3.04737 D100 2.87292 -0.00029 0.01296 -0.00358 0.00925 2.88217 D101 -0.30194 0.00041 0.02383 0.00379 0.02752 -0.27442 D102 -0.15442 0.00007 -0.01165 0.00526 -0.00630 -0.16071 D103 3.01686 -0.00057 -0.02135 -0.00133 -0.02262 2.99425 Item Value Threshold Converged? Maximum Force 0.003253 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.078990 0.001800 NO RMS Displacement 0.014573 0.001200 NO Predicted change in Energy=-3.296616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790230 1.657093 0.091610 2 1 0 -2.147020 2.587779 0.519932 3 1 0 -1.187250 1.919658 -0.768536 4 6 0 -3.017424 0.794340 -0.334608 5 1 0 -3.076390 0.716692 -1.412015 6 1 0 -3.926976 1.284553 -0.005481 7 6 0 -0.942944 0.976863 1.152346 8 1 0 -0.027511 1.470605 1.420338 9 6 0 -1.493336 0.076166 2.021501 10 1 0 -0.982632 -0.171102 2.931202 11 6 0 -2.545875 -0.734389 1.581178 12 1 0 -2.819972 -1.597607 2.154901 13 6 0 -3.003374 -0.583268 0.302249 14 1 0 -3.685468 -1.309252 -0.099120 15 6 0 0.592913 -1.344290 0.670409 16 6 0 -0.120821 -0.502790 -0.319171 17 6 0 -1.184221 -1.214018 -0.795809 18 6 0 -1.176550 -2.548360 -0.151480 19 8 0 -0.162367 -2.508082 0.805470 20 1 0 0.375779 0.315434 -0.780619 21 1 0 -1.701734 -1.058758 -1.713213 22 8 0 1.592629 -1.152493 1.290084 23 8 0 -1.856540 -3.510852 -0.326862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084867 0.000000 3 H 1.082763 1.740026 0.000000 4 C 1.559490 2.168932 2.191842 0.000000 5 H 2.190765 2.845543 2.330245 1.081810 0.000000 6 H 2.171151 2.267752 2.914053 1.084398 1.739051 7 C 1.518476 2.108269 2.153679 2.558869 3.345927 8 H 2.215282 2.559517 2.517501 3.532244 4.229216 9 C 2.512360 2.998368 3.358043 2.896526 3.834757 10 H 3.472433 3.844665 4.254551 3.967111 4.902605 11 C 2.917019 3.510290 3.796180 2.495917 3.368424 12 H 3.988811 4.543506 4.856276 3.458041 4.259650 13 C 2.556424 3.291849 3.272541 1.517757 2.152656 14 H 3.525267 4.235198 4.137037 2.219648 2.489802 15 C 3.875909 4.794897 3.986589 4.314895 4.695521 16 C 2.760573 3.789617 2.684670 3.173813 3.378880 17 C 3.065622 4.136644 3.133796 2.758050 2.772662 18 C 4.256940 5.269966 4.510439 3.820471 3.982324 19 O 4.528600 5.476147 4.809653 4.511887 4.879338 20 H 2.693033 3.635863 2.239808 3.455735 3.532300 21 H 3.262064 4.299122 3.166713 2.658112 2.265529 22 O 4.557834 5.344880 4.626419 5.261403 5.709197 23 O 5.185284 6.163988 5.489396 4.458967 4.531856 6 7 8 9 10 6 H 0.000000 7 C 3.215538 0.000000 8 H 4.156128 1.074066 0.000000 9 C 3.389905 1.367339 2.110568 0.000000 10 H 4.405927 2.117481 2.426966 1.072155 0.000000 11 C 2.915656 2.383625 3.351123 1.399544 2.140932 12 H 3.768229 3.340097 4.213235 2.139924 2.452219 13 C 2.106298 2.720670 3.784742 2.381364 3.341358 14 H 2.606707 3.783376 4.839113 3.349905 4.217057 15 C 5.272289 2.824689 2.978414 2.862792 2.994978 16 C 4.216611 2.242905 2.632278 2.774479 3.379003 17 C 3.793439 2.941680 3.668309 3.114059 3.875426 18 C 4.719892 3.765864 4.465757 3.422037 3.897678 19 O 5.404998 3.588101 4.028176 3.150960 3.263901 20 H 4.478139 2.431640 2.518190 3.376791 3.982413 21 H 3.655018 3.595962 4.361174 3.908909 4.782847 22 O 6.171200 3.313949 3.085849 3.401140 3.207548 23 O 5.233154 4.812723 5.586857 4.302723 4.746854 11 12 13 14 15 11 C 0.000000 12 H 1.072116 0.000000 13 C 1.366675 2.120104 0.000000 14 H 2.110105 2.431635 1.073966 0.000000 15 C 3.324676 3.730371 3.694316 4.347177 0.000000 16 C 3.089636 3.821658 2.949872 3.661354 1.482162 17 C 2.781045 3.395514 2.216505 2.598208 2.307589 18 C 2.857910 2.987334 2.721166 2.798715 2.292659 19 O 3.070639 3.116536 3.468352 3.829846 1.393952 20 H 3.900805 4.742345 3.660457 4.426938 2.215245 21 H 3.416255 4.062404 2.445904 2.569678 3.320931 22 O 4.169744 4.518526 4.735301 5.460107 1.191728 23 O 3.438684 3.278393 3.206518 2.871217 3.418824 16 17 18 19 20 16 C 0.000000 17 C 1.365228 0.000000 18 C 2.308038 1.481785 0.000000 19 O 2.299509 2.298452 1.394971 0.000000 20 H 1.062562 2.184732 3.317659 3.282914 0.000000 21 H 2.179848 1.064686 2.221203 3.288458 2.659736 22 O 2.438796 3.473561 3.419781 2.269908 2.814844 23 O 3.472926 2.438723 1.191443 2.271111 4.453045 21 22 23 21 H 0.000000 22 O 4.458857 0.000000 23 O 2.821117 4.480305 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.363038 -0.717787 -0.601657 2 1 0 3.322703 -1.098317 -0.268226 3 1 0 2.252924 -1.012050 -1.637833 4 6 0 2.360320 0.835574 -0.463557 5 1 0 2.351387 1.307435 -1.436994 6 1 0 3.274279 1.149421 0.028475 7 6 0 1.300722 -1.378762 0.258788 8 1 0 1.180552 -2.439152 0.137333 9 6 0 0.856091 -0.785063 1.407457 10 1 0 0.344218 -1.367527 2.147888 11 6 0 0.797206 0.611870 1.469377 12 1 0 0.232060 1.079954 2.251003 13 6 0 1.207081 1.337314 0.386080 14 1 0 1.006207 2.391889 0.355648 15 6 0 -1.471848 -1.132799 -0.222069 16 6 0 -0.354332 -0.685925 -1.087093 17 6 0 -0.324655 0.678922 -1.074468 18 6 0 -1.438842 1.159621 -0.224054 19 8 0 -2.001673 0.021156 0.353062 20 1 0 0.045013 -1.339950 -1.823173 21 1 0 0.115598 1.318771 -1.802702 22 8 0 -1.895189 -2.221062 0.016012 23 8 0 -1.839841 2.258874 0.000396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2347170 0.8972091 0.6744993 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.1753183780 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.609904374 A.U. after 12 cycles Convg = 0.5778D-08 -V/T = 2.0019 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 -0.000659685 0.000588149 0.000083424 2 1 -0.000295241 0.000076079 -0.000150204 3 1 -0.000154537 0.000582175 0.001127707 4 6 0.000350298 0.000197269 -0.000238938 5 1 -0.000285191 0.000118031 0.000182787 6 1 -0.000106342 0.000324792 0.000467308 7 6 0.000731630 0.001012671 -0.000467988 8 1 0.000095239 0.000005876 -0.000009314 9 6 -0.001146828 -0.001277266 -0.000109981 10 1 0.000051297 0.000110120 0.000033267 11 6 0.001274673 0.000056224 0.002080232 12 1 -0.000004621 -0.000088962 -0.000104234 13 6 -0.003630380 0.001871917 -0.000497774 14 1 0.000001638 0.000080953 -0.000212489 15 6 -0.001112648 0.001382692 0.001407826 16 6 0.002472847 -0.000530144 0.001782541 17 6 0.000334767 -0.003990511 -0.001784613 18 6 0.000722481 0.000684660 0.000292111 19 8 0.000366293 -0.000505776 -0.000944907 20 1 0.000493711 0.000612493 -0.001912516 21 1 0.000749682 -0.000569694 -0.000475095 22 8 -0.000148634 -0.000479016 -0.000636089 23 8 -0.000100448 -0.000262731 0.000086939 ------------------------------------------------------------------- Cartesian Forces: Max 0.003990511 RMS 0.001031100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003342804 RMS 0.000462206 Search for a local minimum. Step number 14 out of a maximum of 138 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 13 14 DE= -2.81D-04 DEPred=-3.30D-04 R= 8.54D-01 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0249D+00 7.1957D-01 Trust test= 8.54D-01 RLast= 2.40D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00213 0.01192 0.01303 0.01552 0.02047 Eigenvalues --- 0.02139 0.02520 0.02565 0.02742 0.03156 Eigenvalues --- 0.03372 0.03609 0.03859 0.04030 0.04275 Eigenvalues --- 0.04541 0.04962 0.05024 0.05257 0.05581 Eigenvalues --- 0.05827 0.06465 0.06748 0.07378 0.07980 Eigenvalues --- 0.08140 0.08563 0.09674 0.10032 0.10355 Eigenvalues --- 0.11898 0.13939 0.15381 0.15616 0.16933 Eigenvalues --- 0.20383 0.25005 0.25369 0.26135 0.27183 Eigenvalues --- 0.28572 0.29202 0.31431 0.32397 0.33218 Eigenvalues --- 0.33818 0.34105 0.34240 0.35066 0.35077 Eigenvalues --- 0.35089 0.35491 0.36115 0.37996 0.40051 Eigenvalues --- 0.44960 0.47242 0.50612 0.57494 1.04331 Eigenvalues --- 1.059391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-6.80160254D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47494 -0.20512 -0.68134 0.41152 Iteration 1 RMS(Cart)= 0.01687072 RMS(Int)= 0.00030076 Iteration 2 RMS(Cart)= 0.00024520 RMS(Int)= 0.00017190 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017190 Iteration 1 RMS(Cart)= 0.00002084 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00001130 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00001229 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00001275 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05010 0.00010 -0.00128 0.00131 0.00003 2.05013 R2 2.04612 -0.00016 -0.00141 0.00157 0.00028 2.04641 R3 2.94701 0.00027 0.00221 -0.00189 0.00030 2.94731 R4 2.86950 -0.00001 0.00265 -0.00142 0.00120 2.87070 R5 5.07329 0.00103 0.03481 0.04883 0.08300 5.15629 R6 4.23262 0.00045 0.03130 0.04623 0.07831 4.31094 R7 2.04432 -0.00017 0.00007 -0.00070 -0.00063 2.04369 R8 2.04921 0.00038 0.00064 0.00100 0.00164 2.05085 R9 2.86815 0.00033 -0.00152 0.00217 0.00063 2.86877 R10 2.02969 0.00008 -0.00009 0.00030 0.00021 2.02990 R11 2.58390 0.00088 -0.00039 0.00325 0.00292 2.58682 R12 4.23848 0.00057 0.00000 0.00000 0.00000 4.23847 R13 2.02608 0.00003 0.00023 0.00022 0.00044 2.02652 R14 2.64475 -0.00079 -0.00100 -0.00057 -0.00142 2.64334 R15 2.02601 0.00002 -0.00016 0.00059 0.00043 2.02644 R16 2.58264 0.00180 0.00203 0.00278 0.00489 2.58753 R17 2.02950 0.00002 0.00019 0.00011 0.00029 2.02980 R18 4.18859 0.00334 0.00000 0.00000 0.00000 4.18859 R19 2.80088 -0.00060 0.00020 -0.00268 -0.00244 2.79844 R20 2.63419 0.00019 0.00069 -0.00048 0.00015 2.63434 R21 2.25204 -0.00053 0.00020 -0.00096 -0.00076 2.25128 R22 2.57991 0.00198 0.00187 0.00252 0.00435 2.58425 R23 2.00795 0.00149 0.00453 -0.00001 0.00480 2.01275 R24 2.80017 -0.00035 -0.00034 -0.00023 -0.00057 2.79960 R25 2.01196 -0.00004 -0.00065 0.00021 -0.00045 2.01152 R26 2.63611 -0.00014 0.00076 -0.00156 -0.00086 2.63525 R27 2.25150 0.00026 0.00004 0.00015 0.00019 2.25169 A1 1.86373 0.00011 -0.00027 0.00075 0.00070 1.86442 A2 1.90044 -0.00035 -0.00248 -0.00143 -0.00415 1.89629 A3 1.86713 0.00016 0.00188 -0.00291 -0.00120 1.86593 A4 1.93400 0.00035 0.00463 -0.00030 0.00401 1.93801 A5 1.93138 -0.00061 -0.00179 0.00353 0.00162 1.93300 A6 1.96295 0.00032 -0.00199 0.00020 -0.00123 1.96172 A7 1.43986 0.00038 -0.00894 -0.01391 -0.02260 1.41726 A8 1.79181 0.00076 -0.00564 -0.01256 -0.01852 1.77329 A9 1.93349 0.00018 0.00479 -0.00192 0.00265 1.93614 A10 1.90392 -0.00025 -0.00549 -0.00305 -0.00878 1.89514 A11 1.96079 -0.00006 0.00069 0.00214 0.00374 1.96452 A12 1.86398 0.00002 -0.00228 0.00105 -0.00114 1.86285 A13 1.93184 -0.00004 0.00351 -0.00047 0.00274 1.93458 A14 1.86578 0.00015 -0.00198 0.00228 0.00013 1.86591 A15 2.03079 -0.00001 -0.00049 0.00122 0.00059 2.03138 A16 2.11125 -0.00021 -0.00115 -0.00347 -0.00434 2.10691 A17 1.61256 0.00051 0.00529 0.00807 0.01342 1.62597 A18 2.07977 0.00016 0.00131 0.00097 0.00229 2.08206 A19 1.72597 -0.00027 -0.00225 -0.00115 -0.00342 1.72255 A20 1.70119 -0.00009 -0.00247 -0.00340 -0.00602 1.69517 A21 2.09384 -0.00024 0.00016 -0.00041 -0.00029 2.09356 A22 2.07629 0.00024 -0.00013 0.00143 0.00138 2.07767 A23 2.08473 0.00005 -0.00065 -0.00032 -0.00105 2.08369 A24 2.08314 0.00011 -0.00056 0.00204 0.00141 2.08455 A25 2.07388 0.00002 0.00060 -0.00130 -0.00060 2.07328 A26 2.09928 -0.00012 -0.00053 -0.00081 -0.00139 2.09789 A27 2.08993 -0.00028 0.00082 -0.00121 -0.00024 2.08969 A28 2.03853 0.00025 -0.00146 0.00060 -0.00106 2.03747 A29 1.62885 0.00054 0.00056 0.00839 0.00906 1.63791 A30 2.08013 0.00003 -0.00003 -0.00003 0.00003 2.08016 A31 1.72884 -0.00047 -0.00230 -0.00538 -0.00782 1.72102 A32 1.71505 -0.00007 0.00337 -0.00122 0.00214 1.71718 A33 1.85228 0.00002 -0.00093 0.00219 0.00135 1.85363 A34 2.29129 0.00018 0.00130 -0.00137 -0.00016 2.29113 A35 2.13947 -0.00019 -0.00035 -0.00071 -0.00116 2.13830 A36 0.88788 -0.00042 -0.00533 -0.00588 -0.01117 0.87672 A37 2.52411 -0.00049 -0.00796 -0.01601 -0.02407 2.50003 A38 1.67320 0.00052 0.00762 0.01398 0.02189 1.69509 A39 1.68406 -0.00014 -0.00043 -0.00828 -0.00869 1.67537 A40 1.86213 0.00049 0.00143 0.00418 0.00571 1.86784 A41 1.51900 0.00005 0.00711 0.00892 0.01602 1.53502 A42 1.88852 -0.00021 0.00084 -0.00217 -0.00136 1.88716 A43 2.09681 0.00052 0.00245 0.00379 0.00625 2.10306 A44 2.23138 -0.00045 -0.00652 -0.00388 -0.01055 2.22084 A45 1.89449 -0.00099 -0.00128 -0.00318 -0.00460 1.88989 A46 1.61590 0.00076 0.00232 0.00603 0.00843 1.62433 A47 1.55723 0.00048 -0.00329 0.00256 -0.00078 1.55646 A48 1.88944 -0.00017 -0.00059 0.00106 0.00047 1.88991 A49 2.21864 -0.00013 0.00087 -0.00215 -0.00102 2.21762 A50 2.10425 0.00023 0.00049 -0.00095 -0.00031 2.10394 A51 1.85049 -0.00003 0.00043 -0.00041 0.00007 1.85056 A52 2.29227 0.00017 0.00008 0.00105 0.00108 2.29335 A53 2.14033 -0.00015 -0.00047 -0.00059 -0.00111 2.13922 A54 1.93003 0.00043 0.00072 0.00019 0.00096 1.93099 D1 2.74723 -0.00013 0.00626 0.00264 0.00884 2.75607 D2 2.56438 0.00008 0.01666 0.01502 0.03187 2.59625 D3 -1.46868 -0.00029 0.00560 0.00120 0.00647 -1.46221 D4 -1.65153 -0.00008 0.01600 0.01358 0.02950 -1.62203 D5 0.72117 -0.00007 0.00513 0.00383 0.00903 0.73020 D6 0.53832 0.00014 0.01553 0.01622 0.03206 0.57038 D7 1.94337 -0.00015 0.00785 0.01926 0.02703 1.97040 D8 -0.10362 -0.00012 0.01119 0.02095 0.03217 -0.07145 D9 -2.16921 -0.00011 0.01666 0.01878 0.03546 -2.13374 D10 -0.10151 -0.00028 0.00704 0.01938 0.02637 -0.07514 D11 -2.14850 -0.00025 0.01038 0.02107 0.03151 -2.11699 D12 2.06910 -0.00024 0.01585 0.01890 0.03480 2.10391 D13 -2.27351 0.00002 0.00738 0.01482 0.02209 -2.25142 D14 1.96268 0.00005 0.01072 0.01651 0.02723 1.98992 D15 -0.10290 0.00007 0.01619 0.01434 0.03053 -0.07237 D16 -1.16004 -0.00003 -0.01519 -0.01387 -0.02893 -1.18896 D17 1.60923 -0.00015 -0.01544 -0.01733 -0.03259 1.57664 D18 -2.92539 0.00002 -0.01531 -0.01688 -0.03208 -2.95747 D19 0.86391 -0.00012 -0.01531 -0.01278 -0.02794 0.83597 D20 -2.65002 -0.00025 -0.01556 -0.01624 -0.03159 -2.68161 D21 -0.90145 -0.00007 -0.01544 -0.01579 -0.03109 -0.93253 D22 3.03735 0.00011 -0.01211 -0.01033 -0.02234 3.01501 D23 -0.47657 -0.00002 -0.01235 -0.01380 -0.02600 -0.50257 D24 1.27200 0.00015 -0.01223 -0.01334 -0.02549 1.24650 D25 -0.56946 -0.00022 -0.00767 -0.00468 -0.01244 -0.58190 D26 -1.03422 0.00018 -0.01728 -0.00984 -0.02722 -1.06145 D27 1.29411 0.00004 -0.01144 -0.00989 -0.02166 1.27246 D28 0.63477 -0.00019 -0.01189 -0.00753 -0.01943 0.61535 D29 -2.91514 -0.00016 -0.01344 -0.00917 -0.02270 -2.93783 D30 -1.15249 0.00008 -0.00940 -0.00605 -0.01568 -1.16817 D31 2.80630 -0.00003 -0.00237 -0.00881 -0.01105 2.79524 D32 -0.74362 0.00000 -0.00393 -0.01045 -0.01432 -0.75794 D33 1.01903 0.00024 0.00012 -0.00733 -0.00730 1.01173 D34 -1.45316 0.00005 -0.00442 -0.00650 -0.01090 -1.46406 D35 1.28011 0.00009 -0.00598 -0.00815 -0.01417 1.26594 D36 3.04276 0.00033 -0.00193 -0.00502 -0.00715 3.03561 D37 -2.82018 0.00018 -0.00268 0.00792 0.00532 -2.81487 D38 0.57615 -0.00007 0.00019 0.00485 0.00527 0.58142 D39 -0.06115 0.00001 -0.00334 0.00437 0.00115 -0.06000 D40 -2.94799 -0.00023 -0.00046 0.00130 0.00110 -2.94689 D41 1.76407 -0.00033 -0.00713 0.00120 -0.00592 1.75814 D42 -1.12278 -0.00057 -0.00426 -0.00186 -0.00597 -1.12875 D43 0.39142 0.00014 0.00380 0.00292 0.00680 0.39822 D44 -3.01442 0.00018 -0.00434 -0.00571 -0.01028 -3.02470 D45 -1.07282 0.00002 -0.00325 -0.01006 -0.01359 -1.08641 D46 1.17425 -0.00035 -0.00751 -0.01038 -0.01807 1.15618 D47 -1.65317 0.00009 0.00351 0.00024 0.00398 -1.64919 D48 1.22417 0.00012 -0.00463 -0.00839 -0.01309 1.21108 D49 -3.11741 -0.00004 -0.00354 -0.01274 -0.01641 -3.13382 D50 -0.87035 -0.00041 -0.00780 -0.01306 -0.02088 -0.89123 D51 2.51477 0.00001 0.00338 0.00040 0.00398 2.51875 D52 -0.89107 0.00004 -0.00476 -0.00823 -0.01309 -0.90416 D53 1.05053 -0.00012 -0.00368 -0.01258 -0.01640 1.03413 D54 -2.98559 -0.00049 -0.00793 -0.01290 -0.02088 -3.00647 D55 2.87702 0.00009 0.00362 0.00321 0.00675 2.88377 D56 -0.01832 0.00003 0.00593 0.00364 0.00956 -0.00877 D57 -0.01118 -0.00011 0.00636 0.00018 0.00659 -0.00458 D58 -2.90652 -0.00016 0.00867 0.00060 0.00940 -2.89712 D59 -0.60443 0.00007 -0.00005 -0.00153 -0.00177 -0.60620 D60 2.95517 -0.00002 0.00189 0.00001 0.00184 2.95701 D61 1.12577 0.00035 -0.00064 0.00481 0.00413 1.12989 D62 2.78574 -0.00002 0.00228 -0.00152 0.00066 2.78640 D63 0.06216 -0.00010 0.00422 0.00003 0.00426 0.06642 D64 -1.76724 0.00026 0.00168 0.00482 0.00655 -1.76069 D65 1.20607 -0.00062 -0.00534 -0.01783 -0.02288 1.18319 D66 3.13008 -0.00069 -0.00532 -0.01498 -0.02004 3.11004 D67 -1.04891 -0.00043 -0.00469 -0.01576 -0.02028 -1.06919 D68 -0.90282 -0.00038 -0.00592 -0.01756 -0.02332 -0.92614 D69 1.02119 -0.00044 -0.00590 -0.01472 -0.02048 1.00071 D70 3.12539 -0.00019 -0.00526 -0.01549 -0.02072 3.10467 D71 -3.02290 -0.00027 -0.00624 -0.01575 -0.02185 -3.04475 D72 -1.09889 -0.00033 -0.00622 -0.01291 -0.01901 -1.11790 D73 1.00531 -0.00008 -0.00558 -0.01368 -0.01925 0.98606 D74 2.20115 0.00022 0.00507 0.00410 0.00909 2.21025 D75 1.84365 0.00065 -0.00051 0.00239 0.00199 1.84564 D76 -0.07589 0.00023 -0.00212 0.00163 -0.00047 -0.07636 D77 -2.86296 0.00070 0.00787 0.00839 0.01628 -2.84668 D78 -0.92205 -0.00041 0.01022 -0.00248 0.00767 -0.91438 D79 -1.27955 0.00002 0.00465 -0.00419 0.00056 -1.27899 D80 3.08409 -0.00041 0.00304 -0.00494 -0.00190 3.08220 D81 0.29703 0.00006 0.01302 0.00181 0.01485 0.31188 D82 0.14883 -0.00029 -0.00175 -0.00411 -0.00588 0.14295 D83 -3.00917 0.00028 -0.00640 0.00175 -0.00460 -3.01376 D84 -0.97096 0.00074 0.00985 0.01815 0.02789 -0.94307 D85 -2.70321 0.00034 0.00796 0.01219 0.02003 -2.68318 D86 0.83805 0.00047 0.00472 0.01776 0.02236 0.86041 D87 -0.08361 0.00041 0.00636 0.01575 0.02212 -0.06149 D88 -1.81586 0.00001 0.00447 0.00979 0.01426 -1.80160 D89 1.72540 0.00014 0.00123 0.01536 0.01659 1.74199 D90 1.71190 0.00037 0.00678 0.00734 0.01417 1.72607 D91 -0.02035 -0.00003 0.00490 0.00138 0.00631 -0.01404 D92 -2.76227 0.00010 0.00165 0.00696 0.00863 -2.75364 D93 -1.81971 0.00012 -0.00174 0.00199 0.00062 -1.81909 D94 2.73123 -0.00028 -0.00363 -0.00397 -0.00724 2.72398 D95 -0.01070 -0.00015 -0.00687 0.00160 -0.00492 -0.01561 D96 -1.81933 0.00062 -0.00532 -0.00294 -0.00819 -1.82752 D97 1.30727 0.00066 -0.00541 0.00087 -0.00450 1.30277 D98 0.10921 -0.00018 -0.00594 -0.00392 -0.00989 0.09932 D99 -3.04737 -0.00015 -0.00603 -0.00011 -0.00620 -3.05358 D100 2.88217 -0.00039 -0.00288 -0.00944 -0.01225 2.86992 D101 -0.27442 -0.00036 -0.00297 -0.00563 -0.00856 -0.28298 D102 -0.16071 0.00028 0.00456 0.00517 0.00972 -0.15100 D103 2.99425 0.00024 0.00463 0.00175 0.00641 3.00066 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.090074 0.001800 NO RMS Displacement 0.016875 0.001200 NO Predicted change in Energy=-1.367361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793958 1.670177 0.105413 2 1 0 -2.166703 2.581772 0.560411 3 1 0 -1.194034 1.967323 -0.745762 4 6 0 -3.010338 0.802745 -0.342342 5 1 0 -3.057906 0.731209 -1.420399 6 1 0 -3.922837 1.294738 -0.021271 7 6 0 -0.938819 0.972845 1.149521 8 1 0 -0.018766 1.459274 1.415511 9 6 0 -1.491080 0.065945 2.013457 10 1 0 -0.977382 -0.192835 2.918535 11 6 0 -2.549766 -0.734713 1.572148 12 1 0 -2.830518 -1.598440 2.142300 13 6 0 -3.006283 -0.576957 0.290906 14 1 0 -3.695792 -1.295482 -0.111633 15 6 0 0.596074 -1.335654 0.667945 16 6 0 -0.125341 -0.507887 -0.325707 17 6 0 -1.187081 -1.232415 -0.792505 18 6 0 -1.173076 -2.557258 -0.129640 19 8 0 -0.150646 -2.503333 0.817145 20 1 0 0.365019 0.303254 -0.811549 21 1 0 -1.703629 -1.093350 -1.712773 22 8 0 1.597094 -1.132925 1.281227 23 8 0 -1.851544 -3.524113 -0.286634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084882 0.000000 3 H 1.082913 1.740609 0.000000 4 C 1.559649 2.166016 2.194982 0.000000 5 H 2.192562 2.853496 2.336050 1.081474 0.000000 6 H 2.165441 2.253624 2.902348 1.085265 1.738744 7 C 1.519110 2.107936 2.155508 2.558472 3.339671 8 H 2.216335 2.569986 2.512064 3.531371 4.220051 9 C 2.511161 2.982816 3.364039 2.898415 3.832608 10 H 3.471494 3.830624 4.259142 3.969561 4.899876 11 C 2.916514 3.488470 3.809424 2.498235 3.370826 12 H 3.988387 4.518540 4.871719 3.459982 4.262839 13 C 2.560030 3.279497 3.291244 1.518090 2.154652 14 H 3.529762 4.221713 4.160145 2.219376 2.495444 15 C 3.881200 4.794865 4.014064 4.312729 4.688781 16 C 2.777429 3.807671 2.728592 3.168792 3.366548 17 C 3.098321 4.163900 3.200087 2.769257 2.783892 18 C 4.279247 5.279498 4.566386 3.835413 4.004080 19 O 4.541501 5.476194 4.849547 4.522433 4.890913 20 H 2.714863 3.671994 2.281250 3.444224 3.502893 21 H 3.309235 4.346070 3.250002 2.679691 2.290974 22 O 4.554026 5.337107 4.637954 5.254638 5.695858 23 O 5.209383 6.172410 5.549684 4.479688 4.566015 6 7 8 9 10 6 H 0.000000 7 C 3.221604 0.000000 8 H 4.163314 1.074179 0.000000 9 C 3.400513 1.368885 2.113437 0.000000 10 H 4.419393 2.118893 2.430533 1.072390 0.000000 11 C 2.922837 2.385271 3.353218 1.398793 2.139809 12 H 3.774213 3.342999 4.217083 2.140297 2.452016 13 C 2.107313 2.722776 3.786321 2.382508 3.341919 14 H 2.601721 3.786385 4.841628 3.351155 4.217523 15 C 5.273949 2.813713 2.957788 2.851507 2.974383 16 C 4.214632 2.242903 2.629244 2.768793 3.369026 17 C 3.803376 2.948944 3.672258 3.106698 3.859601 18 C 4.734005 3.762015 4.455610 3.402233 3.862663 19 O 5.418276 3.579875 4.009700 3.135142 3.230748 20 H 4.471386 2.448293 2.538399 3.388521 3.995206 21 H 3.672741 3.612038 4.375021 3.908187 4.773612 22 O 6.169253 3.298859 3.057537 3.392678 3.192565 23 O 5.251857 4.808143 5.575887 4.278887 4.704751 11 12 13 14 15 11 C 0.000000 12 H 1.072344 0.000000 13 C 1.369261 2.121788 0.000000 14 H 2.112571 2.433248 1.074122 0.000000 15 C 3.327915 3.739560 3.700642 4.362278 0.000000 16 C 3.087254 3.820779 2.947000 3.662548 1.480872 17 C 2.774203 3.383481 2.216506 2.600230 2.307209 18 C 2.848338 2.971222 2.731135 2.820727 2.293109 19 O 3.074707 3.123553 3.484612 3.858704 1.394032 20 H 3.905811 4.749013 3.654566 4.419958 2.219979 21 H 3.411052 4.048035 2.445056 2.563829 3.318909 22 O 4.176081 4.534523 4.741404 5.475502 1.191325 23 O 3.423936 3.250589 3.217562 2.898047 3.419270 16 17 18 19 20 16 C 0.000000 17 C 1.367528 0.000000 18 C 2.310003 1.481485 0.000000 19 O 2.299686 2.297913 1.394516 0.000000 20 H 1.065103 2.183496 3.318624 3.285648 0.000000 21 H 2.181218 1.064450 2.220546 3.286380 2.653679 22 O 2.437148 3.473023 3.419519 2.268917 2.821405 23 O 3.475474 2.439118 1.191542 2.270105 4.453922 21 22 23 21 H 0.000000 22 O 4.456498 0.000000 23 O 2.822120 4.479852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.379902 -0.727505 -0.574218 2 1 0 3.331273 -1.090070 -0.199506 3 1 0 2.304671 -1.052008 -1.604625 4 6 0 2.365163 0.828903 -0.474820 5 1 0 2.358467 1.278830 -1.458236 6 1 0 3.279904 1.153121 0.010908 7 6 0 1.296534 -1.371952 0.273541 8 1 0 1.169626 -2.432614 0.160613 9 6 0 0.842237 -0.760377 1.410834 10 1 0 0.316806 -1.330300 2.151867 11 6 0 0.792993 0.636781 1.457160 12 1 0 0.227300 1.118830 2.230168 13 6 0 1.211634 1.347978 0.364542 14 1 0 1.019948 2.404005 0.322098 15 6 0 -1.463264 -1.140772 -0.223504 16 6 0 -0.349416 -0.686731 -1.087316 17 6 0 -0.333627 0.680671 -1.077599 18 6 0 -1.448305 1.152288 -0.223276 19 8 0 -2.005412 0.008992 0.348721 20 1 0 0.052220 -1.330740 -1.834568 21 1 0 0.095171 1.322483 -1.810581 22 8 0 -1.877859 -2.231719 0.015665 23 8 0 -1.856540 2.248071 0.005588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366398 0.8960733 0.6731147 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.9380253669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610153635 A.U. after 12 cycles Convg = 0.6283D-08 -V/T = 2.0019 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 0.000139025 -0.000350935 0.000511443 2 1 0.000189842 0.000196411 -0.000133560 3 1 -0.000155253 0.000001646 0.001054981 4 6 -0.000523551 0.000859112 0.000108448 5 1 0.000025042 -0.000279840 -0.000096414 6 1 -0.000086881 -0.000581976 0.000013528 7 6 0.000440081 0.000116902 -0.001173141 8 1 -0.000070766 -0.000198012 0.000222494 9 6 -0.001215594 -0.000982970 0.000200114 10 1 -0.000058012 0.000255584 -0.000032596 11 6 0.000960514 0.000564760 0.000858366 12 1 0.000077230 0.000114734 -0.000120036 13 6 -0.002216513 0.001792454 0.000652747 14 1 0.000203057 0.000055737 -0.000170781 15 6 -0.000755737 0.001027221 0.000957408 16 6 0.001186968 0.000583798 -0.000652212 17 6 -0.000226790 -0.002242325 -0.000621864 18 6 0.001075162 0.000274416 -0.000130110 19 8 0.000003445 -0.000034587 -0.000506691 20 1 -0.000063379 -0.000395911 -0.000185753 21 1 0.000558350 -0.000428278 -0.000758188 22 8 0.000778114 -0.000268312 -0.000005618 23 8 -0.000264353 -0.000079630 0.000007437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002242325 RMS 0.000677484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002377721 RMS 0.000304520 Search for a local minimum. Step number 15 out of a maximum of 138 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 13 14 15 DE= -2.49D-04 DEPred=-1.37D-04 R= 1.82D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0249D+00 6.6715D-01 Trust test= 1.82D+00 RLast= 2.22D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00158 0.01013 0.01276 0.01417 0.02054 Eigenvalues --- 0.02168 0.02519 0.02579 0.02749 0.03182 Eigenvalues --- 0.03414 0.03578 0.03862 0.04016 0.04289 Eigenvalues --- 0.04547 0.04894 0.05035 0.05255 0.05546 Eigenvalues --- 0.06065 0.06434 0.06815 0.07333 0.07989 Eigenvalues --- 0.08160 0.09049 0.09720 0.10104 0.10516 Eigenvalues --- 0.11703 0.13959 0.15394 0.15601 0.16609 Eigenvalues --- 0.20469 0.25048 0.25399 0.26069 0.27073 Eigenvalues --- 0.28548 0.29514 0.31570 0.32242 0.32747 Eigenvalues --- 0.33535 0.34127 0.34241 0.35066 0.35077 Eigenvalues --- 0.35086 0.35323 0.36097 0.39124 0.40705 Eigenvalues --- 0.44994 0.46941 0.50717 0.57000 1.04680 Eigenvalues --- 1.059851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.01059530D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55370 -0.51448 0.00853 -0.03994 -0.00780 Iteration 1 RMS(Cart)= 0.01732041 RMS(Int)= 0.00035192 Iteration 2 RMS(Cart)= 0.00026855 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00023712 Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000644 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05013 0.00004 -0.00012 0.00003 -0.00009 2.05004 R2 2.04641 -0.00042 0.00012 -0.00230 -0.00172 2.04469 R3 2.94731 0.00039 0.00046 0.00165 0.00229 2.94960 R4 2.87070 -0.00049 0.00110 -0.00191 -0.00101 2.86970 R5 5.15629 -0.00001 0.05591 0.01631 0.07108 5.22738 R6 4.31094 0.00024 0.05363 0.01687 0.07132 4.38226 R7 2.04369 0.00011 -0.00030 0.00071 0.00041 2.04410 R8 2.05085 -0.00019 0.00083 -0.00085 -0.00002 2.05084 R9 2.86877 -0.00036 0.00025 -0.00152 -0.00106 2.86772 R10 2.02990 -0.00010 0.00011 -0.00030 -0.00019 2.02972 R11 2.58682 0.00042 0.00117 0.00081 0.00202 2.58884 R12 4.23847 0.00028 0.00000 0.00000 0.00000 4.23848 R13 2.02652 -0.00012 0.00024 -0.00022 0.00002 2.02654 R14 2.64334 -0.00108 -0.00047 -0.00381 -0.00415 2.63918 R15 2.02644 -0.00018 0.00025 -0.00053 -0.00028 2.02615 R16 2.58753 0.00059 0.00234 0.00123 0.00365 2.59118 R17 2.02980 -0.00010 0.00022 -0.00027 -0.00005 2.02975 R18 4.18859 0.00238 0.00000 0.00000 0.00000 4.18859 R19 2.79844 0.00004 -0.00114 0.00037 -0.00082 2.79762 R20 2.63434 0.00003 0.00009 -0.00014 0.00000 2.63433 R21 2.25128 0.00061 -0.00042 0.00102 0.00060 2.25188 R22 2.58425 0.00105 0.00180 0.00328 0.00470 2.58896 R23 2.01275 -0.00027 0.00279 -0.00026 0.00279 2.01554 R24 2.79960 -0.00035 -0.00036 -0.00088 -0.00124 2.79836 R25 2.01152 0.00033 -0.00036 0.00128 0.00092 2.01244 R26 2.63525 -0.00007 -0.00024 -0.00019 -0.00034 2.63491 R27 2.25169 0.00021 0.00004 0.00032 0.00036 2.25205 A1 1.86442 -0.00009 0.00086 -0.00375 -0.00306 1.86136 A2 1.89629 -0.00010 -0.00196 0.00220 0.00023 1.89652 A3 1.86593 0.00005 -0.00135 0.00002 -0.00094 1.86499 A4 1.93801 0.00019 0.00218 -0.00029 0.00257 1.94058 A5 1.93300 -0.00031 0.00044 -0.00012 0.00010 1.93311 A6 1.96172 0.00024 -0.00030 0.00173 0.00074 1.96246 A7 1.41726 0.00034 -0.01525 -0.00478 -0.02006 1.39719 A8 1.77329 0.00035 -0.01263 -0.00318 -0.01680 1.75650 A9 1.93614 0.00023 0.00143 0.00187 0.00351 1.93966 A10 1.89514 0.00039 -0.00466 0.00624 0.00163 1.89676 A11 1.96452 -0.00032 0.00221 -0.00269 -0.00095 1.96358 A12 1.86285 -0.00001 -0.00098 0.00128 0.00022 1.86306 A13 1.93458 -0.00004 0.00122 -0.00258 -0.00131 1.93328 A14 1.86591 -0.00025 0.00043 -0.00390 -0.00325 1.86266 A15 2.03138 0.00006 0.00026 0.00239 0.00257 2.03395 A16 2.10691 -0.00019 -0.00288 -0.00309 -0.00592 2.10099 A17 1.62597 0.00027 0.00894 0.00265 0.01122 1.63719 A18 2.08206 0.00002 0.00142 -0.00167 -0.00026 2.08181 A19 1.72255 -0.00028 -0.00228 0.00001 -0.00202 1.72053 A20 1.69517 0.00029 -0.00338 0.00361 0.00030 1.69547 A21 2.09356 -0.00015 0.00025 -0.00020 0.00015 2.09371 A22 2.07767 -0.00001 0.00045 -0.00086 -0.00059 2.07707 A23 2.08369 0.00018 -0.00075 0.00145 0.00078 2.08447 A24 2.08455 -0.00012 0.00057 -0.00056 0.00009 2.08464 A25 2.07328 0.00021 0.00001 0.00061 0.00047 2.07375 A26 2.09789 -0.00009 -0.00099 -0.00040 -0.00134 2.09655 A27 2.08969 -0.00007 0.00096 0.00115 0.00200 2.09169 A28 2.03747 0.00003 -0.00104 -0.00153 -0.00243 2.03504 A29 1.63791 0.00028 0.00357 0.00292 0.00622 1.64413 A30 2.08016 0.00005 -0.00039 0.00046 0.00009 2.08025 A31 1.72102 -0.00010 -0.00424 -0.00036 -0.00442 1.71660 A32 1.71718 -0.00020 0.00196 -0.00277 -0.00081 1.71637 A33 1.85363 -0.00027 0.00065 -0.00172 -0.00122 1.85241 A34 2.29113 0.00032 -0.00020 0.00151 0.00139 2.29252 A35 2.13830 -0.00005 -0.00045 0.00020 -0.00017 2.13813 A36 0.87672 -0.00030 -0.00766 -0.00324 -0.01089 0.86583 A37 2.50003 -0.00048 -0.01567 -0.01009 -0.02574 2.47429 A38 1.69509 0.00028 0.01399 0.00846 0.02231 1.71740 A39 1.67537 -0.00017 -0.00531 -0.00391 -0.00907 1.66630 A40 1.86784 0.00018 0.00336 0.00034 0.00377 1.87161 A41 1.53502 0.00004 0.00979 0.00584 0.01551 1.55053 A42 1.88716 0.00006 -0.00078 0.00137 0.00078 1.88794 A43 2.10306 -0.00002 0.00290 -0.00237 0.00065 2.10371 A44 2.22084 -0.00007 -0.00555 -0.00039 -0.00642 2.21442 A45 1.88989 -0.00067 -0.00253 -0.00146 -0.00446 1.88544 A46 1.62433 0.00059 0.00477 0.00635 0.01151 1.63584 A47 1.55646 0.00037 -0.00238 0.00268 0.00035 1.55681 A48 1.88991 -0.00023 0.00054 -0.00188 -0.00137 1.88854 A49 2.21762 0.00000 -0.00013 -0.00113 -0.00126 2.21636 A50 2.10394 0.00014 -0.00003 0.00015 0.00009 2.10403 A51 1.85056 0.00010 -0.00018 0.00086 0.00062 1.85118 A52 2.29335 -0.00015 0.00073 -0.00109 -0.00034 2.29301 A53 2.13922 0.00005 -0.00053 0.00024 -0.00027 2.13895 A54 1.93099 0.00035 0.00047 0.00132 0.00178 1.93277 D1 2.75607 -0.00020 0.00607 0.00095 0.00695 2.76302 D2 2.59625 -0.00006 0.02117 0.00803 0.02863 2.62488 D3 -1.46221 -0.00028 0.00541 0.00119 0.00680 -1.45541 D4 -1.62203 -0.00013 0.02051 0.00827 0.02848 -1.59355 D5 0.73020 -0.00005 0.00695 0.00313 0.00975 0.73995 D6 0.57038 0.00010 0.02205 0.01021 0.03143 0.60181 D7 1.97040 0.00008 0.02288 0.01353 0.03643 2.00683 D8 -0.07145 -0.00028 0.02606 0.00716 0.03316 -0.03829 D9 -2.13374 -0.00004 0.02723 0.00954 0.03670 -2.09704 D10 -0.07514 0.00014 0.02176 0.01693 0.03854 -0.03660 D11 -2.11699 -0.00022 0.02495 0.01055 0.03527 -2.08172 D12 2.10391 0.00002 0.02611 0.01294 0.03881 2.14271 D13 -2.25142 0.00022 0.01975 0.01602 0.03586 -2.21555 D14 1.98992 -0.00014 0.02293 0.00964 0.03260 2.02251 D15 -0.07237 0.00011 0.02410 0.01203 0.03614 -0.03624 D16 -1.18896 0.00016 -0.02024 -0.00191 -0.02231 -1.21128 D17 1.57664 -0.00015 -0.02342 -0.00902 -0.03248 1.54416 D18 -2.95747 0.00032 -0.02232 -0.00366 -0.02628 -2.98375 D19 0.83597 -0.00008 -0.01976 -0.00643 -0.02643 0.80954 D20 -2.68161 -0.00039 -0.02294 -0.01354 -0.03659 -2.71820 D21 -0.93253 0.00008 -0.02184 -0.00818 -0.03040 -0.96293 D22 3.01501 0.00011 -0.01679 -0.00562 -0.02242 2.99259 D23 -0.50257 -0.00020 -0.01997 -0.01272 -0.03258 -0.53515 D24 1.24650 0.00027 -0.01887 -0.00737 -0.02638 1.22012 D25 -0.58190 -0.00005 -0.00918 -0.00367 -0.01305 -0.59495 D26 -1.06145 -0.00001 -0.01874 -0.01493 -0.03349 -1.09494 D27 1.27246 -0.00001 -0.01529 -0.00989 -0.02569 1.24676 D28 0.61535 -0.00003 -0.01608 -0.00589 -0.02208 0.59327 D29 -2.93783 0.00000 -0.01739 -0.00558 -0.02298 -2.96081 D30 -1.16817 -0.00007 -0.01348 -0.00744 -0.02104 -1.18921 D31 2.79524 0.00001 -0.01162 -0.00743 -0.01917 2.77607 D32 -0.75794 0.00004 -0.01294 -0.00712 -0.02006 -0.77800 D33 1.01173 -0.00003 -0.00902 -0.00898 -0.01813 0.99360 D34 -1.46406 -0.00016 -0.01191 -0.00948 -0.02144 -1.48550 D35 1.26594 -0.00013 -0.01322 -0.00917 -0.02233 1.24361 D36 3.03561 -0.00020 -0.00931 -0.01103 -0.02040 3.01521 D37 -2.81487 0.00028 0.00343 0.00762 0.01087 -2.80399 D38 0.58142 0.00016 0.00377 0.00570 0.00925 0.59067 D39 -0.06000 -0.00003 -0.00011 0.00116 0.00098 -0.05901 D40 -2.94689 -0.00015 0.00023 -0.00076 -0.00064 -2.94753 D41 1.75814 -0.00018 -0.00447 0.00291 -0.00129 1.75685 D42 -1.12875 -0.00029 -0.00413 0.00099 -0.00291 -1.13166 D43 0.39822 0.00004 0.00510 0.00190 0.00698 0.40520 D44 -3.02470 -0.00012 -0.00593 -0.00814 -0.01435 -3.03904 D45 -1.08641 -0.00007 -0.00793 -0.00803 -0.01601 -1.10241 D46 1.15618 -0.00010 -0.00977 -0.00627 -0.01631 1.13987 D47 -1.64919 -0.00003 0.00336 -0.00107 0.00238 -1.64681 D48 1.21108 -0.00019 -0.00766 -0.01111 -0.01895 1.19213 D49 -3.13382 -0.00015 -0.00966 -0.01101 -0.02061 3.12876 D50 -0.89123 -0.00018 -0.01151 -0.00924 -0.02091 -0.91215 D51 2.51875 -0.00006 0.00331 -0.00025 0.00306 2.52181 D52 -0.90416 -0.00022 -0.00771 -0.01029 -0.01828 -0.92244 D53 1.03413 -0.00018 -0.00971 -0.01019 -0.01993 1.01419 D54 -3.00647 -0.00021 -0.01156 -0.00842 -0.02024 -3.02671 D55 2.88377 -0.00007 0.00491 -0.00048 0.00451 2.88828 D56 -0.00877 -0.00006 0.00691 0.00112 0.00811 -0.00066 D57 -0.00458 -0.00013 0.00510 -0.00215 0.00299 -0.00160 D58 -2.89712 -0.00012 0.00711 -0.00055 0.00659 -2.89053 D59 -0.60620 -0.00014 -0.00057 -0.00222 -0.00261 -0.60881 D60 2.95701 -0.00016 0.00092 -0.00208 -0.00111 2.95589 D61 1.12989 0.00011 0.00134 0.00129 0.00255 1.13244 D62 2.78640 -0.00012 0.00123 -0.00059 0.00081 2.78721 D63 0.06642 -0.00015 0.00272 -0.00045 0.00230 0.06872 D64 -1.76069 0.00013 0.00313 0.00292 0.00596 -1.75473 D65 1.18319 -0.00012 -0.01247 -0.00814 -0.02074 1.16244 D66 3.11004 -0.00027 -0.01056 -0.00805 -0.01875 3.09129 D67 -1.06919 -0.00010 -0.01065 -0.00766 -0.01842 -1.08761 D68 -0.92614 -0.00009 -0.01352 -0.00990 -0.02338 -0.94952 D69 1.00071 -0.00024 -0.01161 -0.00980 -0.02138 0.97933 D70 3.10467 -0.00007 -0.01171 -0.00942 -0.02106 3.08361 D71 -3.04475 -0.00006 -0.01252 -0.00954 -0.02209 -3.06685 D72 -1.11790 -0.00021 -0.01061 -0.00945 -0.02010 -1.13800 D73 0.98606 -0.00005 -0.01070 -0.00906 -0.01977 0.96628 D74 2.21025 0.00021 0.00491 0.00442 0.00886 2.21910 D75 1.84564 0.00034 0.00037 -0.00266 -0.00211 1.84352 D76 -0.07636 0.00020 -0.00099 -0.00183 -0.00285 -0.07921 D77 -2.84668 0.00028 0.00899 0.00156 0.01068 -2.83600 D78 -0.91438 -0.00022 0.00430 0.00521 0.00907 -0.90531 D79 -1.27899 -0.00009 -0.00024 -0.00187 -0.00190 -1.28089 D80 3.08220 -0.00023 -0.00160 -0.00103 -0.00263 3.07956 D81 0.31188 -0.00015 0.00838 0.00236 0.01090 0.32278 D82 0.14295 -0.00015 -0.00236 0.00101 -0.00140 0.14156 D83 -3.01376 0.00024 -0.00181 0.00032 -0.00157 -3.01533 D84 -0.94307 0.00051 0.01746 0.01249 0.03017 -0.91289 D85 -2.68318 0.00021 0.01287 0.00666 0.01953 -2.66365 D86 0.86041 0.00044 0.01198 0.01430 0.02621 0.88662 D87 -0.06149 0.00027 0.01328 0.01154 0.02486 -0.03663 D88 -1.80160 -0.00004 0.00869 0.00571 0.01421 -1.78739 D89 1.74199 0.00019 0.00780 0.01334 0.02089 1.76288 D90 1.72607 0.00017 0.00838 0.00782 0.01651 1.74258 D91 -0.01404 -0.00014 0.00379 0.00199 0.00586 -0.00818 D92 -2.75364 0.00010 0.00290 0.00962 0.01254 -2.74110 D93 -1.81909 0.00010 -0.00013 0.00364 0.00398 -1.81511 D94 2.72398 -0.00021 -0.00472 -0.00220 -0.00667 2.71731 D95 -0.01561 0.00003 -0.00560 0.00544 0.00001 -0.01560 D96 -1.82752 0.00058 -0.00441 -0.00186 -0.00601 -1.83353 D97 1.30277 0.00041 -0.00344 -0.00101 -0.00421 1.29856 D98 0.09932 0.00004 -0.00524 -0.00138 -0.00672 0.09259 D99 -3.05358 -0.00013 -0.00428 -0.00054 -0.00492 -3.05850 D100 2.86992 -0.00021 -0.00446 -0.00874 -0.01323 2.85668 D101 -0.28298 -0.00038 -0.00349 -0.00789 -0.01144 -0.29441 D102 -0.15100 0.00003 0.00468 -0.00007 0.00469 -0.14630 D103 3.00066 0.00018 0.00381 -0.00081 0.00309 3.00375 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.082790 0.001800 NO RMS Displacement 0.017351 0.001200 NO Predicted change in Energy=-9.400801D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796552 1.680291 0.122665 2 1 0 -2.180515 2.574293 0.602452 3 1 0 -1.198998 2.011134 -0.716505 4 6 0 -3.002827 0.810742 -0.351760 5 1 0 -3.029860 0.736776 -1.430580 6 1 0 -3.923537 1.298785 -0.048629 7 6 0 -0.934720 0.965531 1.148551 8 1 0 -0.010383 1.443202 1.415166 9 6 0 -1.492025 0.057036 2.009261 10 1 0 -0.978479 -0.210411 2.911913 11 6 0 -2.556712 -0.730791 1.566257 12 1 0 -2.845737 -1.593463 2.133587 13 6 0 -3.010084 -0.567875 0.282481 14 1 0 -3.705699 -1.279534 -0.121677 15 6 0 0.603273 -1.325935 0.659321 16 6 0 -0.131792 -0.512296 -0.335348 17 6 0 -1.193636 -1.249340 -0.789441 18 6 0 -1.168378 -2.564601 -0.109506 19 8 0 -0.136393 -2.495790 0.825608 20 1 0 0.352302 0.291971 -0.841707 21 1 0 -1.710556 -1.126934 -1.712424 22 8 0 1.608705 -1.112835 1.262401 23 8 0 -1.844709 -3.536034 -0.247779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084833 0.000000 3 H 1.082004 1.737864 0.000000 4 C 1.560863 2.167217 2.197221 0.000000 5 H 2.196324 2.868985 2.342209 1.081691 0.000000 6 H 2.167707 2.255871 2.894238 1.085256 1.739052 7 C 1.518578 2.106738 2.154428 2.559680 3.330744 8 H 2.217470 2.578632 2.505868 3.532245 4.208866 9 C 2.507377 2.964745 3.366625 2.902588 3.828771 10 H 3.467550 3.812227 4.260200 3.973953 4.895158 11 C 2.911205 3.463239 3.817400 2.500827 3.370261 12 H 3.982720 4.489664 4.881382 3.461478 4.262300 13 C 2.559775 3.265545 3.305948 1.517531 2.153389 14 H 3.530596 4.207437 4.179218 2.217255 2.497096 15 C 3.883884 4.792128 4.034490 4.311802 4.671415 16 C 2.790813 3.821488 2.766208 3.161256 3.340436 17 C 3.127009 4.187060 3.261294 2.776451 2.779827 18 C 4.297395 5.285786 4.615921 3.849263 4.013656 19 O 4.548616 5.471195 4.880533 4.531644 4.889992 20 H 2.734048 3.702668 2.318993 3.430169 3.461739 21 H 3.354915 4.390739 3.331818 2.697398 2.300741 22 O 4.549321 5.328098 4.643107 5.250894 5.673578 23 O 5.229684 6.178330 5.604259 4.499613 4.589173 6 7 8 9 10 6 H 0.000000 7 C 3.236870 0.000000 8 H 4.180470 1.074082 0.000000 9 C 3.418933 1.369954 2.114159 0.000000 10 H 4.440254 2.119953 2.431439 1.072398 0.000000 11 C 2.931766 2.383872 3.351547 1.396596 2.138318 12 H 3.780056 3.342265 4.216242 2.138256 2.450566 13 C 2.104389 2.721865 3.784919 2.382601 3.342022 14 H 2.588536 3.785779 4.840510 3.350771 4.217039 15 C 5.280375 2.802782 2.935302 2.850478 2.969933 16 C 4.211835 2.242905 2.627359 2.769759 3.369379 17 C 3.807113 2.954405 3.675618 3.102965 3.850414 18 C 4.745562 3.754881 4.441628 3.386281 3.835002 19 O 5.431902 3.566842 3.984861 3.123411 3.206982 20 H 4.463793 2.463987 2.559365 3.403639 4.014103 21 H 3.680979 3.628430 4.390672 3.911582 4.770790 22 O 6.175793 3.286575 3.029539 3.397194 3.198246 23 O 5.266561 4.800199 5.560839 4.257790 4.668381 11 12 13 14 15 11 C 0.000000 12 H 1.072195 0.000000 13 C 1.371193 2.122601 0.000000 14 H 2.114335 2.433989 1.074096 0.000000 15 C 3.340994 3.760413 3.711201 4.379424 0.000000 16 C 3.089350 3.824926 2.944379 3.661573 1.480438 17 C 2.770593 3.375197 2.216505 2.599477 2.309472 18 C 2.845789 2.964475 2.744530 2.844212 2.294370 19 O 3.085730 3.140947 3.502848 3.888004 1.394029 20 H 3.912377 4.757592 3.648118 4.410832 2.221191 21 H 3.409202 4.037089 2.445601 2.556239 3.319425 22 O 4.193922 4.564211 4.752939 5.494210 1.191641 23 O 3.415709 3.232112 3.232529 2.927623 3.420525 16 17 18 19 20 16 C 0.000000 17 C 1.370017 0.000000 18 C 2.310296 1.480830 0.000000 19 O 2.298280 2.297778 1.394334 0.000000 20 H 1.066579 2.183642 3.317918 3.284870 0.000000 21 H 2.183257 1.064935 2.220403 3.285325 2.650814 22 O 2.437781 3.475889 3.420810 2.269079 2.824765 23 O 3.476312 2.438496 1.191733 2.269937 4.453451 21 22 23 21 H 0.000000 22 O 4.457272 0.000000 23 O 2.822578 4.480916 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389257 -0.744569 -0.548369 2 1 0 3.330771 -1.094681 -0.138689 3 1 0 2.343567 -1.101114 -1.568919 4 6 0 2.370303 0.815244 -0.494380 5 1 0 2.352029 1.239721 -1.489137 6 1 0 3.286841 1.157894 -0.024987 7 6 0 1.285989 -1.367031 0.289139 8 1 0 1.147722 -2.427454 0.188964 9 6 0 0.832920 -0.735933 1.417509 10 1 0 0.298551 -1.290849 2.163536 11 6 0 0.800062 0.659990 1.445820 12 1 0 0.239846 1.158532 2.212119 13 6 0 1.223882 1.353621 0.341545 14 1 0 1.043251 2.410957 0.285912 15 6 0 -1.460304 -1.145778 -0.225163 16 6 0 -0.348402 -0.685016 -1.087177 17 6 0 -0.340802 0.684955 -1.078857 18 6 0 -1.454692 1.148580 -0.220277 19 8 0 -2.007411 0.001347 0.347634 20 1 0 0.051495 -1.322715 -1.842831 21 1 0 0.076636 1.327864 -1.818113 22 8 0 -1.870823 -2.238789 0.013187 23 8 0 -1.866764 2.242125 0.013354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2373811 0.8943673 0.6716710 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5869261901 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610269319 A.U. after 12 cycles Convg = 0.5867D-08 -V/T = 2.0019 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 -0.000039377 -0.000401402 0.000250703 2 1 0.000028909 0.000113320 0.000128713 3 1 0.000125054 -0.000408360 0.000172490 4 6 -0.000191934 0.000626436 0.000238692 5 1 0.000260655 -0.000049829 0.000019820 6 1 0.000111864 -0.000094772 -0.000150790 7 6 0.000433136 -0.000531262 -0.001365078 8 1 -0.000074163 -0.000112652 0.000121979 9 6 -0.000509901 -0.000508013 0.000553056 10 1 -0.000088707 0.000181108 -0.000031617 11 6 0.000257752 0.000115338 -0.000000986 12 1 -0.000099083 0.000039251 -0.000042731 13 6 -0.000935419 0.000697213 0.000873552 14 1 0.000162609 -0.000090326 -0.000002573 15 6 -0.000727855 0.000851630 0.000858597 16 6 0.000494242 0.001652187 -0.001801999 17 6 -0.000234783 -0.000383695 0.000320502 18 6 0.000906282 -0.000194167 -0.000250151 19 8 -0.000167033 -0.000266996 -0.000034544 20 1 -0.000574087 -0.000695050 0.000770208 21 1 0.000605219 -0.000372872 -0.000451694 22 8 0.000374535 -0.000274682 -0.000295038 23 8 -0.000117913 0.000107595 0.000118891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801999 RMS 0.000518513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001174366 RMS 0.000183905 Search for a local minimum. Step number 16 out of a maximum of 138 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 14 15 16 DE= -1.16D-04 DEPred=-9.40D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0249D+00 6.8993D-01 Trust test= 1.23D+00 RLast= 2.30D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00137 0.00884 0.01259 0.01493 0.02050 Eigenvalues --- 0.02184 0.02524 0.02603 0.02755 0.03175 Eigenvalues --- 0.03480 0.03546 0.03872 0.04034 0.04308 Eigenvalues --- 0.04583 0.04854 0.05028 0.05253 0.05534 Eigenvalues --- 0.06043 0.06520 0.06842 0.07326 0.07819 Eigenvalues --- 0.08335 0.08906 0.09736 0.10189 0.10707 Eigenvalues --- 0.11677 0.13984 0.15399 0.15586 0.16422 Eigenvalues --- 0.20534 0.25034 0.25393 0.26003 0.27114 Eigenvalues --- 0.28830 0.29582 0.31593 0.32387 0.33035 Eigenvalues --- 0.33524 0.34135 0.34298 0.35066 0.35078 Eigenvalues --- 0.35094 0.35475 0.36096 0.38953 0.41192 Eigenvalues --- 0.45008 0.47310 0.51036 0.57542 1.04666 Eigenvalues --- 1.060001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.20796605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33992 -0.25516 -0.20016 0.12327 -0.00787 Iteration 1 RMS(Cart)= 0.01087612 RMS(Int)= 0.00009851 Iteration 2 RMS(Cart)= 0.00008707 RMS(Int)= 0.00005508 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005508 Iteration 1 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05004 0.00014 0.00002 0.00041 0.00044 2.05047 R2 2.04469 -0.00005 -0.00055 0.00041 -0.00004 2.04466 R3 2.94960 -0.00033 0.00078 -0.00165 -0.00086 2.94874 R4 2.86970 -0.00031 -0.00039 -0.00062 -0.00104 2.86866 R5 5.22738 -0.00045 0.02443 0.00195 0.02610 5.25348 R6 4.38226 -0.00014 0.02433 0.00243 0.02698 4.40924 R7 2.04410 -0.00002 0.00009 -0.00002 0.00007 2.04417 R8 2.05084 -0.00018 0.00008 -0.00027 -0.00020 2.05064 R9 2.86772 0.00013 -0.00028 0.00095 0.00072 2.86843 R10 2.02972 -0.00008 -0.00001 -0.00008 -0.00009 2.02963 R11 2.58884 0.00051 0.00112 0.00104 0.00217 2.59101 R12 4.23848 -0.00032 0.00000 0.00000 -0.00001 4.23847 R13 2.02654 -0.00011 0.00003 -0.00008 -0.00005 2.02649 R14 2.63918 -0.00040 -0.00159 -0.00021 -0.00176 2.63742 R15 2.02615 -0.00003 -0.00004 0.00017 0.00014 2.02629 R16 2.59118 -0.00012 0.00161 0.00008 0.00172 2.59290 R17 2.02975 -0.00004 0.00001 0.00006 0.00007 2.02982 R18 4.18859 0.00113 0.00000 0.00000 0.00000 4.18859 R19 2.79762 0.00003 -0.00056 -0.00014 -0.00071 2.79691 R20 2.63433 0.00012 -0.00006 0.00026 0.00020 2.63453 R21 2.25188 0.00012 0.00009 -0.00010 -0.00001 2.25187 R22 2.58896 -0.00005 0.00192 -0.00020 0.00165 2.59061 R23 2.01554 -0.00117 0.00082 -0.00147 -0.00057 2.01497 R24 2.79836 0.00006 -0.00045 0.00055 0.00011 2.79848 R25 2.01244 0.00005 0.00040 -0.00003 0.00037 2.01280 R26 2.63491 -0.00019 -0.00033 -0.00066 -0.00098 2.63393 R27 2.25205 -0.00003 0.00013 -0.00006 0.00007 2.25212 A1 1.86136 -0.00002 -0.00109 0.00132 0.00022 1.86158 A2 1.89652 -0.00004 -0.00010 0.00071 0.00064 1.89716 A3 1.86499 0.00004 -0.00027 0.00006 -0.00017 1.86482 A4 1.94058 0.00005 0.00100 -0.00218 -0.00112 1.93946 A5 1.93311 -0.00011 0.00022 0.00002 0.00022 1.93332 A6 1.96246 0.00008 0.00011 0.00025 0.00026 1.96272 A7 1.39719 0.00011 -0.00677 -0.00123 -0.00802 1.38917 A8 1.75650 -0.00010 -0.00572 -0.00053 -0.00648 1.75002 A9 1.93966 -0.00010 0.00115 -0.00167 -0.00050 1.93916 A10 1.89676 0.00011 0.00034 -0.00043 -0.00007 1.89669 A11 1.96358 -0.00009 -0.00011 -0.00009 -0.00028 1.96330 A12 1.86306 0.00002 0.00030 0.00025 0.00054 1.86360 A13 1.93328 0.00010 -0.00056 -0.00009 -0.00064 1.93264 A14 1.86266 -0.00003 -0.00117 0.00221 0.00108 1.86374 A15 2.03395 0.00002 0.00109 0.00040 0.00146 2.03541 A16 2.10099 -0.00006 -0.00219 -0.00074 -0.00292 2.09807 A17 1.63719 0.00011 0.00397 -0.00009 0.00380 1.64099 A18 2.08181 -0.00004 -0.00006 -0.00087 -0.00093 2.08087 A19 1.72053 -0.00016 -0.00075 0.00084 0.00014 1.72067 A20 1.69547 0.00026 -0.00018 0.00236 0.00219 1.69766 A21 2.09371 -0.00001 -0.00018 0.00034 0.00018 2.09389 A22 2.07707 -0.00013 0.00003 -0.00058 -0.00060 2.07648 A23 2.08447 0.00014 0.00026 0.00069 0.00097 2.08543 A24 2.08464 0.00004 0.00023 0.00081 0.00105 2.08569 A25 2.07375 0.00004 0.00004 -0.00024 -0.00022 2.07353 A26 2.09655 -0.00008 -0.00051 -0.00040 -0.00090 2.09565 A27 2.09169 0.00003 0.00014 0.00121 0.00135 2.09304 A28 2.03504 0.00011 -0.00063 0.00041 -0.00022 2.03483 A29 1.64413 -0.00005 0.00319 -0.00055 0.00259 1.64672 A30 2.08025 -0.00012 0.00020 -0.00088 -0.00068 2.07957 A31 1.71660 0.00005 -0.00188 -0.00045 -0.00231 1.71428 A32 1.71637 -0.00004 -0.00054 -0.00076 -0.00127 1.71510 A33 1.85241 0.00007 -0.00024 0.00085 0.00059 1.85300 A34 2.29252 0.00006 0.00044 -0.00033 0.00017 2.29269 A35 2.13813 -0.00012 -0.00023 -0.00052 -0.00069 2.13744 A36 0.86583 -0.00003 -0.00369 -0.00034 -0.00400 0.86182 A37 2.47429 -0.00026 -0.00913 -0.00789 -0.01700 2.45729 A38 1.71740 0.00022 0.00780 0.00631 0.01406 1.73146 A39 1.66630 -0.00022 -0.00351 -0.00601 -0.00946 1.65684 A40 1.87161 0.00013 0.00154 0.00024 0.00174 1.87335 A41 1.55053 -0.00001 0.00557 0.00370 0.00924 1.55976 A42 1.88794 -0.00004 0.00024 -0.00057 -0.00029 1.88765 A43 2.10371 -0.00006 0.00083 -0.00097 -0.00010 2.10361 A44 2.21442 0.00014 -0.00282 0.00198 -0.00094 2.21348 A45 1.88544 -0.00028 -0.00173 -0.00031 -0.00221 1.88322 A46 1.63584 0.00022 0.00477 0.00182 0.00671 1.64256 A47 1.55681 0.00031 0.00087 0.00281 0.00371 1.56052 A48 1.88854 -0.00003 -0.00056 -0.00016 -0.00074 1.88780 A49 2.21636 -0.00013 -0.00067 -0.00155 -0.00220 2.21416 A50 2.10403 0.00006 -0.00019 -0.00007 -0.00032 2.10371 A51 1.85118 0.00012 0.00033 0.00055 0.00088 1.85206 A52 2.29301 -0.00009 -0.00016 -0.00028 -0.00043 2.29259 A53 2.13895 -0.00003 -0.00021 -0.00027 -0.00047 2.13848 A54 1.93277 -0.00011 0.00071 -0.00112 -0.00042 1.93235 D1 2.76302 -0.00012 0.00213 0.00197 0.00413 2.76715 D2 2.62488 -0.00005 0.00968 0.00517 0.01479 2.63967 D3 -1.45541 -0.00016 0.00191 0.00243 0.00442 -1.45099 D4 -1.59355 -0.00009 0.00946 0.00563 0.01508 -1.57847 D5 0.73995 -0.00010 0.00296 0.00115 0.00410 0.74404 D6 0.60181 -0.00003 0.01051 0.00435 0.01476 0.61656 D7 2.00683 0.00006 0.01112 0.00958 0.02071 2.02754 D8 -0.03829 0.00003 0.00989 0.01050 0.02039 -0.01790 D9 -2.09704 0.00004 0.01119 0.00810 0.01927 -2.07777 D10 -0.03660 0.00009 0.01193 0.00880 0.02070 -0.01590 D11 -2.08172 0.00005 0.01069 0.00972 0.02037 -2.06135 D12 2.14271 0.00007 0.01199 0.00732 0.01926 2.16197 D13 -2.21555 0.00013 0.01079 0.01027 0.02107 -2.19448 D14 2.02251 0.00010 0.00955 0.01119 0.02075 2.04326 D15 -0.03624 0.00012 0.01085 0.00879 0.01963 -0.01661 D16 -1.21128 0.00007 -0.00724 -0.00266 -0.00992 -1.22119 D17 1.54416 -0.00017 -0.01047 -0.00622 -0.01667 1.52749 D18 -2.98375 0.00019 -0.00863 -0.00363 -0.01232 -2.99607 D19 0.80954 0.00001 -0.00857 -0.00106 -0.00964 0.79990 D20 -2.71820 -0.00023 -0.01181 -0.00461 -0.01639 -2.73459 D21 -0.96293 0.00013 -0.00997 -0.00202 -0.01205 -0.97498 D22 2.99259 0.00005 -0.00701 -0.00372 -0.01075 2.98185 D23 -0.53515 -0.00019 -0.01024 -0.00728 -0.01750 -0.55265 D24 1.22012 0.00017 -0.00840 -0.00469 -0.01315 1.20697 D25 -0.59495 0.00005 -0.00414 -0.00089 -0.00507 -0.60002 D26 -1.09494 0.00008 -0.01072 -0.00534 -0.01600 -1.11094 D27 1.24676 0.00003 -0.00831 -0.00586 -0.01434 1.23242 D28 0.59327 0.00006 -0.00616 -0.00615 -0.01231 0.58096 D29 -2.96081 0.00007 -0.00688 -0.00447 -0.01132 -2.97213 D30 -1.18921 0.00002 -0.00592 -0.00554 -0.01144 -1.20065 D31 2.77607 -0.00007 -0.00516 -0.00849 -0.01367 2.76240 D32 -0.77800 -0.00006 -0.00587 -0.00681 -0.01268 -0.79068 D33 0.99360 -0.00011 -0.00491 -0.00788 -0.01280 0.98080 D34 -1.48550 -0.00001 -0.00575 -0.00699 -0.01275 -1.49825 D35 1.24361 0.00000 -0.00647 -0.00530 -0.01176 1.23184 D36 3.01521 -0.00004 -0.00551 -0.00638 -0.01188 3.00333 D37 -2.80399 0.00021 0.00385 0.00389 0.00769 -2.79630 D38 0.59067 0.00017 0.00332 0.00183 0.00512 0.59579 D39 -0.05901 -0.00002 0.00075 0.00052 0.00127 -0.05775 D40 -2.94753 -0.00006 0.00022 -0.00154 -0.00131 -2.94884 D41 1.75685 -0.00006 -0.00026 0.00271 0.00252 1.75937 D42 -1.13166 -0.00010 -0.00079 0.00065 -0.00006 -1.13172 D43 0.40520 0.00002 0.00219 0.00065 0.00285 0.40805 D44 -3.03904 -0.00006 -0.00502 -0.00484 -0.00996 -3.04900 D45 -1.10241 -0.00016 -0.00571 -0.00761 -0.01336 -1.11578 D46 1.13987 0.00001 -0.00632 -0.00404 -0.01041 1.12945 D47 -1.64681 0.00000 0.00038 0.00013 0.00055 -1.64626 D48 1.19213 -0.00008 -0.00683 -0.00536 -0.01225 1.17988 D49 3.12876 -0.00018 -0.00752 -0.00813 -0.01566 3.11310 D50 -0.91215 -0.00001 -0.00813 -0.00456 -0.01271 -0.92485 D51 2.52181 0.00001 0.00066 0.00024 0.00093 2.52274 D52 -0.92244 -0.00007 -0.00654 -0.00525 -0.01187 -0.93431 D53 1.01419 -0.00017 -0.00724 -0.00802 -0.01528 0.99891 D54 -3.02671 0.00000 -0.00785 -0.00445 -0.01233 -3.03904 D55 2.88828 -0.00006 0.00128 0.00207 0.00334 2.89162 D56 -0.00066 -0.00004 0.00243 0.00136 0.00380 0.00315 D57 -0.00160 -0.00007 0.00082 0.00007 0.00090 -0.00070 D58 -2.89053 -0.00005 0.00198 -0.00063 0.00136 -2.88918 D59 -0.60881 -0.00006 -0.00123 0.00089 -0.00032 -0.60912 D60 2.95589 -0.00013 -0.00030 -0.00115 -0.00146 2.95444 D61 1.13244 -0.00008 0.00143 0.00028 0.00167 1.13411 D62 2.78721 -0.00006 -0.00018 0.00001 -0.00015 2.78706 D63 0.06872 -0.00013 0.00075 -0.00204 -0.00128 0.06744 D64 -1.75473 -0.00008 0.00248 -0.00061 0.00184 -1.75289 D65 1.16244 -0.00016 -0.00807 -0.00726 -0.01533 1.14711 D66 3.09129 -0.00016 -0.00721 -0.00681 -0.01405 3.07724 D67 -1.08761 -0.00007 -0.00728 -0.00665 -0.01393 -1.10154 D68 -0.94952 -0.00019 -0.00859 -0.00831 -0.01687 -0.96639 D69 0.97933 -0.00019 -0.00773 -0.00786 -0.01559 0.96374 D70 3.08361 -0.00011 -0.00780 -0.00770 -0.01547 3.06815 D71 -3.06685 -0.00006 -0.00816 -0.00708 -0.01523 -3.08208 D72 -1.13800 -0.00007 -0.00730 -0.00663 -0.01395 -1.15195 D73 0.96628 0.00002 -0.00737 -0.00647 -0.01383 0.95246 D74 2.21910 0.00016 0.00449 -0.00118 0.00320 2.22230 D75 1.84352 0.00020 0.00108 -0.00405 -0.00296 1.84056 D76 -0.07921 0.00015 0.00072 -0.00187 -0.00115 -0.08036 D77 -2.83600 0.00005 0.00559 -0.00341 0.00219 -2.83381 D78 -0.90531 -0.00016 -0.00144 -0.00109 -0.00264 -0.90795 D79 -1.28089 -0.00012 -0.00486 -0.00397 -0.00880 -1.28968 D80 3.07956 -0.00016 -0.00521 -0.00178 -0.00699 3.07258 D81 0.32278 -0.00027 -0.00034 -0.00333 -0.00365 0.31913 D82 0.14156 -0.00006 -0.00244 0.00279 0.00032 0.14188 D83 -3.01533 0.00022 0.00286 0.00271 0.00552 -3.00981 D84 -0.91289 0.00013 0.01066 0.00760 0.01831 -0.89458 D85 -2.66365 0.00000 0.00620 0.00574 0.01193 -2.65172 D86 0.88662 0.00025 0.01003 0.01033 0.02034 0.90695 D87 -0.03663 0.00015 0.00890 0.00900 0.01790 -0.01873 D88 -1.78739 0.00003 0.00443 0.00714 0.01152 -1.77587 D89 1.76288 0.00027 0.00826 0.01174 0.01992 1.78280 D90 1.74258 -0.00006 0.00567 0.00213 0.00788 1.75046 D91 -0.00818 -0.00018 0.00121 0.00027 0.00150 -0.00668 D92 -2.74110 0.00006 0.00504 0.00487 0.00990 -2.73119 D93 -1.81511 0.00000 0.00148 0.00291 0.00452 -1.81059 D94 2.71731 -0.00013 -0.00299 0.00105 -0.00185 2.71546 D95 -0.01560 0.00012 0.00084 0.00565 0.00655 -0.00906 D96 -1.83353 0.00038 -0.00251 0.00113 -0.00128 -1.83480 D97 1.29856 0.00017 -0.00398 0.00107 -0.00282 1.29574 D98 0.09259 0.00016 -0.00268 0.00145 -0.00126 0.09133 D99 -3.05850 -0.00005 -0.00416 0.00139 -0.00281 -3.06131 D100 2.85668 -0.00012 -0.00633 -0.00321 -0.00955 2.84714 D101 -0.29441 -0.00033 -0.00781 -0.00327 -0.01109 -0.30550 D102 -0.14630 -0.00005 0.00310 -0.00259 0.00055 -0.14575 D103 3.00375 0.00014 0.00442 -0.00254 0.00192 3.00567 Item Value Threshold Converged? Maximum Force 0.001137 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.049463 0.001800 NO RMS Displacement 0.010887 0.001200 NO Predicted change in Energy=-3.302323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796855 1.684505 0.133265 2 1 0 -2.185775 2.569529 0.626049 3 1 0 -1.200448 2.030537 -0.700553 4 6 0 -2.997368 0.816095 -0.356130 5 1 0 -3.009801 0.741497 -1.435209 6 1 0 -3.921330 1.305253 -0.065314 7 6 0 -0.932691 0.959320 1.149007 8 1 0 -0.006308 1.431863 1.417466 9 6 0 -1.493688 0.049626 2.007879 10 1 0 -0.981446 -0.221978 2.909999 11 6 0 -2.562071 -0.730472 1.563040 12 1 0 -2.857715 -1.592480 2.128100 13 6 0 -3.013025 -0.562903 0.278037 14 1 0 -3.711590 -1.270764 -0.127798 15 6 0 0.605757 -1.316357 0.652774 16 6 0 -0.137141 -0.513241 -0.344068 17 6 0 -1.198523 -1.258769 -0.787917 18 6 0 -1.164524 -2.567786 -0.096287 19 8 0 -0.128481 -2.487745 0.832656 20 1 0 0.342028 0.287167 -0.860491 21 1 0 -1.713695 -1.149107 -1.713698 22 8 0 1.616329 -1.097524 1.245104 23 8 0 -1.838950 -3.542343 -0.221605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085064 0.000000 3 H 1.081985 1.738176 0.000000 4 C 1.560408 2.167461 2.196001 0.000000 5 H 2.195589 2.875675 2.339894 1.081727 0.000000 6 H 2.167177 2.255776 2.886653 1.085151 1.739344 7 C 1.518027 2.106295 2.154083 2.559071 3.322651 8 H 2.217896 2.582770 2.504074 3.531466 4.199444 9 C 2.505777 2.956070 3.368324 2.904663 3.825198 10 H 3.465519 3.802545 4.261205 3.976070 4.891149 11 C 2.908939 3.451022 3.821131 2.502912 3.369963 12 H 3.980379 4.475486 4.886109 3.462966 4.262364 13 C 2.559467 3.258464 3.311949 1.517910 2.153296 14 H 3.531002 4.200506 4.187180 2.217483 2.500205 15 C 3.879125 4.784713 4.036777 4.306710 4.654749 16 C 2.795100 3.826421 2.780019 3.154074 3.319206 17 C 3.141566 4.198789 3.290466 2.779811 2.775027 18 C 4.305173 5.287412 4.637996 3.857135 4.018596 19 O 4.547558 5.463621 4.890267 4.534212 4.886022 20 H 2.741337 3.716016 2.333271 3.418438 3.430958 21 H 3.383422 4.418770 3.376392 2.711610 2.309075 22 O 4.541552 5.318506 4.637303 5.245197 5.653950 23 O 5.239049 6.180111 5.629748 4.511764 4.603803 6 7 8 9 10 6 H 0.000000 7 C 3.244412 0.000000 8 H 4.188324 1.074036 0.000000 9 C 3.430477 1.371102 2.114584 0.000000 10 H 4.452846 2.121069 2.431818 1.072371 0.000000 11 C 2.939949 2.383631 3.350941 1.395663 2.138045 12 H 3.786713 3.343056 4.216891 2.138115 2.451535 13 C 2.105449 2.720945 3.783879 2.382421 3.342269 14 H 2.585297 3.784942 4.839540 3.350169 4.216852 15 C 5.280436 2.791375 2.917549 2.847787 2.968492 16 C 4.207696 2.242901 2.627461 2.772849 3.374409 17 C 3.809204 2.956731 3.677579 3.100886 3.846639 18 C 4.754090 3.747663 4.430588 3.374419 3.817602 19 O 5.438647 3.553742 3.964878 3.111782 3.190078 20 H 4.454776 2.472809 2.573084 3.413770 4.028326 21 H 3.689811 3.640126 4.402359 3.916057 4.772246 22 O 6.177070 3.276789 3.010060 3.401468 3.207319 23 O 5.278249 4.792165 5.548680 4.241702 4.644036 11 12 13 14 15 11 C 0.000000 12 H 1.072267 0.000000 13 C 1.372105 2.122942 0.000000 14 H 2.114768 2.433450 1.074133 0.000000 15 C 3.347683 3.774715 3.715333 4.387580 0.000000 16 C 3.092658 3.831174 2.942819 3.660232 1.480063 17 C 2.768638 3.371563 2.216507 2.598347 2.309617 18 C 2.842925 2.960746 2.752567 2.858462 2.293701 19 O 3.089308 3.150935 3.511866 3.904123 1.394135 20 H 3.916999 4.764778 3.643521 4.404068 2.220543 21 H 3.410573 4.032961 2.449266 2.553716 3.317834 22 O 4.206523 4.587127 4.759406 5.504688 1.191636 23 O 3.408002 3.218844 3.241165 2.945445 3.419962 16 17 18 19 20 16 C 0.000000 17 C 1.370892 0.000000 18 C 2.310426 1.480890 0.000000 19 O 2.298569 2.298179 1.393817 0.000000 20 H 1.066278 2.183685 3.317298 3.284549 0.000000 21 H 2.183056 1.065129 2.220419 3.284627 2.648932 22 O 2.437521 3.475998 3.419670 2.268741 2.823958 23 O 3.476580 2.438353 1.191770 2.269217 4.453087 21 22 23 21 H 0.000000 22 O 4.454910 0.000000 23 O 2.823050 4.479656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.391714 -0.756049 -0.531744 2 1 0 3.327695 -1.099290 -0.103388 3 1 0 2.359024 -1.130659 -1.546284 4 6 0 2.372773 0.804055 -0.507480 5 1 0 2.346669 1.208925 -1.510242 6 1 0 3.292625 1.155619 -0.051597 7 6 0 1.277649 -1.362495 0.302217 8 1 0 1.132649 -2.422980 0.213346 9 6 0 0.826044 -0.716791 1.424287 10 1 0 0.287976 -1.260986 2.175496 11 6 0 0.803456 0.678619 1.438304 12 1 0 0.247903 1.190104 2.199553 13 6 0 1.231132 1.357953 0.325528 14 1 0 1.056715 2.415748 0.259116 15 6 0 -1.455224 -1.148941 -0.224638 16 6 0 -0.346498 -0.684722 -1.088243 17 6 0 -0.344664 0.686149 -1.081046 18 6 0 -1.458484 1.144752 -0.219579 19 8 0 -2.005824 -0.003941 0.349321 20 1 0 0.052810 -1.320358 -1.845521 21 1 0 0.062518 1.328490 -1.826767 22 8 0 -1.865167 -2.242839 0.010587 23 8 0 -1.873256 2.236806 0.016423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378683 0.8941516 0.6716852 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5778830540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610314727 A.U. after 12 cycles Convg = 0.4001D-08 -V/T = 2.0019 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 0.000187131 -0.000157767 -0.000059972 2 1 0.000086503 -0.000035459 0.000090108 3 1 0.000170690 -0.000389315 0.000186293 4 6 -0.000120799 0.000233659 0.000161293 5 1 0.000141859 -0.000082099 0.000039019 6 1 0.000033174 -0.000164734 -0.000156050 7 6 0.000282469 -0.001087410 -0.000950710 8 1 -0.000034380 -0.000091168 0.000008990 9 6 -0.000134345 0.000083150 0.000349538 10 1 -0.000067948 0.000077223 -0.000067921 11 6 0.000013412 0.000089269 -0.000306265 12 1 -0.000045139 0.000091589 -0.000042923 13 6 -0.000375786 0.000251042 0.000621696 14 1 0.000069190 -0.000000340 0.000045829 15 6 0.000051900 0.000374047 0.000257511 16 6 -0.000078764 0.001419885 -0.000979221 17 6 -0.000260532 0.000267190 0.000347220 18 6 0.000322172 -0.000358570 -0.000104921 19 8 -0.000265114 0.000028459 0.000000943 20 1 -0.000528126 -0.000309818 0.000781243 21 1 0.000319301 -0.000290243 -0.000235184 22 8 0.000343541 -0.000010134 0.000045009 23 8 -0.000110408 0.000061545 -0.000031527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419885 RMS 0.000354066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000897344 RMS 0.000131702 Search for a local minimum. Step number 17 out of a maximum of 138 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 14 15 16 17 DE= -4.54D-05 DEPred=-3.30D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0249D+00 3.8257D-01 Trust test= 1.38D+00 RLast= 1.28D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00131 0.00752 0.01241 0.01549 0.02048 Eigenvalues --- 0.02181 0.02503 0.02611 0.02751 0.03148 Eigenvalues --- 0.03303 0.03556 0.03893 0.04060 0.04284 Eigenvalues --- 0.04561 0.04994 0.05055 0.05232 0.05573 Eigenvalues --- 0.05895 0.06687 0.06874 0.07357 0.07577 Eigenvalues --- 0.08240 0.08859 0.09738 0.10198 0.10528 Eigenvalues --- 0.11891 0.13995 0.15415 0.15593 0.16423 Eigenvalues --- 0.20686 0.25010 0.25414 0.25972 0.27423 Eigenvalues --- 0.28859 0.29757 0.31631 0.32370 0.33199 Eigenvalues --- 0.33518 0.34129 0.34319 0.35067 0.35078 Eigenvalues --- 0.35097 0.35487 0.36093 0.38039 0.40402 Eigenvalues --- 0.45015 0.47226 0.50746 0.57729 1.04761 Eigenvalues --- 1.060011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.20095628D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90994 -0.85183 -0.38379 0.37049 -0.04481 Iteration 1 RMS(Cart)= 0.00794186 RMS(Int)= 0.00008674 Iteration 2 RMS(Cart)= 0.00004236 RMS(Int)= 0.00007736 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007736 Iteration 1 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05047 -0.00002 0.00035 -0.00033 0.00002 2.05050 R2 2.04466 -0.00018 -0.00023 -0.00059 -0.00094 2.04372 R3 2.94874 -0.00008 -0.00072 0.00009 -0.00068 2.94806 R4 2.86866 -0.00014 -0.00132 0.00043 -0.00081 2.86785 R5 5.25348 -0.00049 0.00390 -0.00482 -0.00046 5.25302 R6 4.40924 -0.00027 0.00618 -0.00678 -0.00102 4.40823 R7 2.04417 -0.00003 0.00029 -0.00041 -0.00011 2.04405 R8 2.05064 -0.00014 -0.00070 0.00025 -0.00044 2.05019 R9 2.86843 -0.00014 0.00037 -0.00029 0.00004 2.86848 R10 2.02963 -0.00007 -0.00017 0.00007 -0.00010 2.02953 R11 2.59101 0.00003 0.00105 -0.00026 0.00076 2.59176 R12 4.23847 -0.00065 0.00000 0.00000 0.00000 4.23847 R13 2.02649 -0.00011 -0.00019 -0.00015 -0.00033 2.02615 R14 2.63742 -0.00012 -0.00135 0.00062 -0.00077 2.63665 R15 2.02629 -0.00008 -0.00004 -0.00013 -0.00017 2.02612 R16 2.59290 -0.00035 0.00019 0.00009 0.00027 2.59317 R17 2.02982 -0.00006 -0.00003 -0.00006 -0.00009 2.02973 R18 4.18859 0.00038 0.00000 0.00000 0.00000 4.18859 R19 2.79691 0.00015 0.00014 0.00002 0.00016 2.79707 R20 2.63453 0.00019 0.00016 0.00068 0.00083 2.63537 R21 2.25187 0.00031 0.00029 0.00004 0.00034 2.25220 R22 2.59061 0.00001 0.00035 0.00080 0.00126 2.59187 R23 2.01497 -0.00090 -0.00171 -0.00048 -0.00229 2.01268 R24 2.79848 0.00009 0.00020 0.00034 0.00055 2.79902 R25 2.01280 0.00002 0.00048 -0.00027 0.00021 2.01301 R26 2.63393 -0.00002 -0.00056 0.00005 -0.00052 2.63341 R27 2.25212 0.00002 0.00002 0.00006 0.00009 2.25220 A1 1.86158 -0.00007 -0.00014 0.00136 0.00125 1.86283 A2 1.89716 -0.00001 0.00190 -0.00032 0.00163 1.89879 A3 1.86482 0.00004 0.00009 -0.00051 -0.00054 1.86428 A4 1.93946 0.00009 -0.00210 0.00084 -0.00143 1.93803 A5 1.93332 -0.00002 -0.00037 -0.00104 -0.00132 1.93200 A6 1.96272 -0.00004 0.00072 -0.00027 0.00057 1.96329 A7 1.38917 0.00000 -0.00198 0.00123 -0.00081 1.38837 A8 1.75002 -0.00016 -0.00154 0.00180 0.00052 1.75054 A9 1.93916 -0.00005 -0.00101 0.00030 -0.00075 1.93841 A10 1.89669 0.00014 0.00270 -0.00063 0.00210 1.89880 A11 1.96330 -0.00002 -0.00148 0.00074 -0.00074 1.96255 A12 1.86360 0.00000 0.00073 -0.00045 0.00027 1.86387 A13 1.93264 0.00005 -0.00143 -0.00006 -0.00147 1.93117 A14 1.86374 -0.00011 0.00079 0.00001 0.00079 1.86453 A15 2.03541 -0.00001 0.00122 -0.00029 0.00096 2.03637 A16 2.09807 -0.00004 -0.00169 -0.00016 -0.00190 2.09617 A17 1.64099 0.00006 0.00018 -0.00104 -0.00076 1.64022 A18 2.08087 -0.00001 -0.00154 0.00065 -0.00090 2.07998 A19 1.72067 -0.00014 0.00102 -0.00084 0.00012 1.72079 A20 1.69766 0.00023 0.00388 0.00130 0.00517 1.70283 A21 2.09389 0.00002 0.00036 0.00003 0.00038 2.09426 A22 2.07648 -0.00009 -0.00109 -0.00004 -0.00111 2.07537 A23 2.08543 0.00006 0.00123 -0.00024 0.00098 2.08641 A24 2.08569 -0.00002 0.00046 0.00018 0.00061 2.08630 A25 2.07353 0.00006 0.00007 0.00041 0.00052 2.07405 A26 2.09565 -0.00004 -0.00048 -0.00040 -0.00089 2.09475 A27 2.09304 0.00003 0.00167 -0.00057 0.00111 2.09415 A28 2.03483 0.00002 -0.00012 0.00022 0.00010 2.03492 A29 1.64672 -0.00010 -0.00042 -0.00031 -0.00068 1.64604 A30 2.07957 -0.00005 -0.00071 0.00014 -0.00059 2.07898 A31 1.71428 0.00003 0.00008 -0.00040 -0.00036 1.71393 A32 1.71510 0.00005 -0.00169 0.00123 -0.00045 1.71465 A33 1.85300 -0.00013 0.00000 -0.00073 -0.00072 1.85229 A34 2.29269 0.00007 0.00029 0.00020 0.00047 2.29316 A35 2.13744 0.00006 -0.00023 0.00052 0.00027 2.13770 A36 0.86182 0.00004 -0.00107 0.00036 -0.00070 0.86112 A37 2.45729 -0.00013 -0.00987 -0.00175 -0.01163 2.44566 A38 1.73146 0.00007 0.00767 0.00190 0.00955 1.74100 A39 1.65684 -0.00014 -0.00644 -0.00112 -0.00757 1.64928 A40 1.87335 0.00003 0.00003 -0.00046 -0.00052 1.87283 A41 1.55976 -0.00002 0.00454 0.00071 0.00525 1.56501 A42 1.88765 0.00004 0.00020 0.00014 0.00032 1.88797 A43 2.10361 -0.00013 -0.00214 -0.00022 -0.00245 2.10116 A44 2.21348 0.00013 0.00212 0.00036 0.00266 2.21614 A45 1.88322 -0.00009 -0.00084 0.00065 -0.00006 1.88316 A46 1.64256 0.00004 0.00399 0.00076 0.00466 1.64722 A47 1.56052 0.00016 0.00324 0.00060 0.00385 1.56437 A48 1.88780 0.00003 -0.00084 0.00030 -0.00054 1.88727 A49 2.21416 -0.00004 -0.00166 0.00016 -0.00154 2.21262 A50 2.10371 -0.00005 -0.00010 -0.00138 -0.00151 2.10220 A51 1.85206 -0.00005 0.00076 -0.00078 0.00000 1.85206 A52 2.29259 -0.00010 -0.00070 -0.00005 -0.00076 2.29183 A53 2.13848 0.00014 -0.00007 0.00083 0.00075 2.13923 A54 1.93235 0.00009 -0.00060 0.00100 0.00042 1.93278 D1 2.76715 -0.00011 0.00171 0.00012 0.00185 2.76900 D2 2.63967 -0.00009 0.00596 0.00123 0.00738 2.64705 D3 -1.45099 -0.00011 0.00277 0.00101 0.00378 -1.44721 D4 -1.57847 -0.00009 0.00701 0.00211 0.00931 -1.56916 D5 0.74404 -0.00010 0.00188 0.00050 0.00247 0.74652 D6 0.61656 -0.00009 0.00612 0.00160 0.00800 0.62456 D7 2.02754 0.00007 0.01390 0.00080 0.01472 2.04227 D8 -0.01790 0.00002 0.01196 0.00157 0.01355 -0.00435 D9 -2.07777 0.00008 0.01012 0.00151 0.01165 -2.06612 D10 -0.01590 0.00011 0.01413 -0.00114 0.01304 -0.00286 D11 -2.06135 0.00005 0.01219 -0.00037 0.01186 -2.04948 D12 2.16197 0.00011 0.01035 -0.00043 0.00996 2.17193 D13 -2.19448 0.00009 0.01568 -0.00020 0.01546 -2.17902 D14 2.04326 0.00004 0.01375 0.00056 0.01428 2.05754 D15 -0.01661 0.00010 0.01190 0.00051 0.01238 -0.00423 D16 -1.22119 0.00001 -0.00217 -0.00200 -0.00413 -1.22532 D17 1.52749 -0.00016 -0.00797 -0.00131 -0.00927 1.51822 D18 -2.99607 0.00014 -0.00366 -0.00045 -0.00403 -3.00010 D19 0.79990 -0.00006 -0.00248 -0.00122 -0.00364 0.79627 D20 -2.73459 -0.00023 -0.00828 -0.00053 -0.00878 -2.74338 D21 -0.97498 0.00007 -0.00397 0.00033 -0.00354 -0.97852 D22 2.98185 0.00002 -0.00497 -0.00112 -0.00611 2.97574 D23 -0.55265 -0.00016 -0.01078 -0.00043 -0.01126 -0.56391 D24 1.20697 0.00014 -0.00647 0.00043 -0.00601 1.20096 D25 -0.60002 0.00002 -0.00194 -0.00053 -0.00240 -0.60242 D26 -1.11094 -0.00004 -0.00895 -0.00413 -0.01303 -1.12398 D27 1.23242 -0.00001 -0.00851 -0.00277 -0.01111 1.22132 D28 0.58096 0.00002 -0.00755 -0.00072 -0.00822 0.57273 D29 -2.97213 0.00003 -0.00557 -0.00122 -0.00677 -2.97890 D30 -1.20065 0.00003 -0.00773 0.00005 -0.00762 -1.20826 D31 2.76240 -0.00003 -0.01110 0.00018 -0.01089 2.75151 D32 -0.79068 -0.00002 -0.00911 -0.00032 -0.00944 -0.80012 D33 0.98080 -0.00002 -0.01127 0.00095 -0.01029 0.97051 D34 -1.49825 -0.00007 -0.01052 -0.00038 -0.01088 -1.50914 D35 1.23184 -0.00005 -0.00854 -0.00088 -0.00943 1.22242 D36 3.00333 -0.00005 -0.01070 0.00038 -0.01028 2.99305 D37 -2.79630 0.00013 0.00603 -0.00102 0.00504 -2.79127 D38 0.59579 0.00014 0.00362 0.00013 0.00378 0.59958 D39 -0.05775 -0.00004 0.00068 -0.00052 0.00016 -0.05758 D40 -2.94884 -0.00004 -0.00173 0.00063 -0.00109 -2.94993 D41 1.75937 -0.00007 0.00382 -0.00055 0.00321 1.76258 D42 -1.13172 -0.00006 0.00142 0.00060 0.00196 -1.12976 D43 0.40805 -0.00003 0.00114 0.00021 0.00135 0.40940 D44 -3.04900 -0.00011 -0.00683 -0.00255 -0.00934 -3.05834 D45 -1.11578 -0.00012 -0.00901 -0.00291 -0.01187 -1.12765 D46 1.12945 0.00002 -0.00481 -0.00236 -0.00707 1.12239 D47 -1.64626 -0.00001 -0.00031 0.00085 0.00051 -1.64575 D48 1.17988 -0.00009 -0.00828 -0.00191 -0.01019 1.16969 D49 3.11310 -0.00009 -0.01046 -0.00227 -0.01271 3.10039 D50 -0.92485 0.00004 -0.00626 -0.00172 -0.00791 -0.93277 D51 2.52274 -0.00002 0.00005 0.00006 0.00010 2.52283 D52 -0.93431 -0.00010 -0.00792 -0.00271 -0.01060 -0.94491 D53 0.99891 -0.00011 -0.01010 -0.00307 -0.01313 0.98578 D54 -3.03904 0.00003 -0.00590 -0.00252 -0.00833 -3.04737 D55 2.89162 -0.00006 0.00147 0.00075 0.00221 2.89383 D56 0.00315 -0.00004 0.00133 0.00000 0.00130 0.00445 D57 -0.00070 -0.00004 -0.00080 0.00186 0.00105 0.00035 D58 -2.88918 -0.00002 -0.00094 0.00111 0.00014 -2.88903 D59 -0.60912 -0.00005 0.00023 0.00045 0.00064 -0.60848 D60 2.95444 -0.00008 -0.00196 0.00095 -0.00102 2.95341 D61 1.13411 -0.00014 0.00019 -0.00030 -0.00010 1.13401 D62 2.78706 -0.00003 -0.00006 -0.00040 -0.00049 2.78657 D63 0.06744 -0.00006 -0.00225 0.00010 -0.00216 0.06528 D64 -1.75289 -0.00012 -0.00010 -0.00114 -0.00123 -1.75413 D65 1.14711 -0.00002 -0.00804 -0.00292 -0.01096 1.13615 D66 3.07724 0.00001 -0.00764 -0.00219 -0.00981 3.06743 D67 -1.10154 -0.00002 -0.00737 -0.00350 -0.01086 -1.11240 D68 -0.96639 -0.00004 -0.00964 -0.00220 -0.01190 -0.97828 D69 0.96374 -0.00001 -0.00924 -0.00147 -0.01075 0.95299 D70 3.06815 -0.00004 -0.00897 -0.00278 -0.01179 3.05636 D71 -3.08208 -0.00001 -0.00850 -0.00256 -0.01107 -3.09315 D72 -1.15195 0.00002 -0.00810 -0.00182 -0.00992 -1.16187 D73 0.95246 -0.00002 -0.00783 -0.00314 -0.01097 0.94149 D74 2.22230 0.00008 0.00020 0.00121 0.00146 2.22376 D75 1.84056 0.00003 -0.00410 -0.00145 -0.00563 1.83492 D76 -0.08036 0.00005 -0.00173 -0.00056 -0.00227 -0.08264 D77 -2.83381 -0.00009 -0.00289 -0.00132 -0.00426 -2.83807 D78 -0.90795 0.00002 -0.00246 0.00153 -0.00087 -0.90882 D79 -1.28968 -0.00003 -0.00677 -0.00113 -0.00797 -1.29765 D80 3.07258 -0.00001 -0.00440 -0.00024 -0.00460 3.06797 D81 0.31913 -0.00016 -0.00556 -0.00100 -0.00659 0.31254 D82 0.14188 0.00002 0.00271 0.00054 0.00324 0.14512 D83 -3.00981 0.00008 0.00508 0.00025 0.00532 -3.00449 D84 -0.89458 0.00001 0.01017 0.00217 0.01233 -0.88225 D85 -2.65172 -0.00001 0.00635 0.00094 0.00733 -2.64438 D86 0.90695 0.00013 0.01301 0.00362 0.01669 0.92364 D87 -0.01873 0.00007 0.01111 0.00309 0.01416 -0.00457 D88 -1.77587 0.00005 0.00730 0.00186 0.00917 -1.76671 D89 1.78280 0.00018 0.01395 0.00453 0.01852 1.80132 D90 1.75046 -0.00007 0.00397 0.00170 0.00561 1.75607 D91 -0.00668 -0.00009 0.00016 0.00047 0.00061 -0.00607 D92 -2.73119 0.00005 0.00681 0.00314 0.00996 -2.72123 D93 -1.81059 0.00002 0.00409 0.00236 0.00624 -1.80434 D94 2.71546 -0.00001 0.00028 0.00113 0.00125 2.71670 D95 -0.00906 0.00013 0.00694 0.00380 0.01060 0.00154 D96 -1.83480 0.00018 0.00107 -0.00125 -0.00025 -1.83506 D97 1.29574 0.00006 -0.00061 -0.00095 -0.00161 1.29413 D98 0.09133 0.00010 0.00153 -0.00021 0.00133 0.09266 D99 -3.06131 -0.00002 -0.00016 0.00010 -0.00003 -3.06134 D100 2.84714 -0.00002 -0.00505 -0.00228 -0.00735 2.83979 D101 -0.30550 -0.00014 -0.00674 -0.00197 -0.00871 -0.31421 D102 -0.14575 -0.00008 -0.00267 -0.00024 -0.00293 -0.14868 D103 3.00567 0.00003 -0.00117 -0.00051 -0.00171 3.00397 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.032000 0.001800 NO RMS Displacement 0.007946 0.001200 NO Predicted change in Energy=-1.346899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.795538 1.684900 0.140490 2 1 0 -2.185431 2.565624 0.640189 3 1 0 -1.198037 2.036705 -0.689478 4 6 0 -2.993186 0.818893 -0.358928 5 1 0 -2.993852 0.741727 -1.437837 6 1 0 -3.919660 1.309236 -0.079192 7 6 0 -0.931651 0.953080 1.151057 8 1 0 -0.003948 1.421775 1.421474 9 6 0 -1.496694 0.044493 2.009087 10 1 0 -0.986665 -0.229517 2.911523 11 6 0 -2.567784 -0.729829 1.561953 12 1 0 -2.869551 -1.590405 2.125789 13 6 0 -3.016284 -0.559539 0.276299 14 1 0 -3.716857 -1.264755 -0.130552 15 6 0 0.609405 -1.307723 0.645178 16 6 0 -0.141290 -0.512125 -0.351977 17 6 0 -1.203216 -1.263358 -0.786870 18 6 0 -1.161632 -2.568482 -0.087718 19 8 0 -0.122603 -2.479200 0.836619 20 1 0 0.333781 0.286872 -0.871856 21 1 0 -1.717113 -1.164127 -1.714661 22 8 0 1.624597 -1.084841 1.228386 23 8 0 -1.834104 -3.545481 -0.204671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085076 0.000000 3 H 1.081490 1.738597 0.000000 4 C 1.560047 2.168357 2.194286 0.000000 5 H 2.194687 2.880684 2.337084 1.081666 0.000000 6 H 2.168244 2.259109 2.882516 1.084916 1.739282 7 C 1.517599 2.105528 2.152389 2.558903 3.316582 8 H 2.218096 2.584118 2.502021 3.531124 4.192571 9 C 2.504376 2.950312 3.367546 2.906317 3.822160 10 H 3.463798 3.795894 4.260006 3.977579 4.887643 11 C 2.906517 3.443232 3.820846 2.503854 3.368345 12 H 3.977756 4.466274 4.886268 3.463209 4.260718 13 C 2.558549 3.254132 3.313493 1.517933 2.152222 14 H 3.530638 4.196560 4.190048 2.217531 2.501540 15 C 3.872241 4.776395 4.029064 4.302253 4.639252 16 C 2.793918 3.825630 2.779776 3.147216 3.299750 17 C 3.146914 4.202659 3.301504 2.779009 2.765953 18 C 4.306411 5.285552 4.644480 3.860369 4.017130 19 O 4.541259 5.453814 4.886607 4.532879 4.877663 20 H 2.741044 3.718255 2.332733 3.408057 3.405932 21 H 3.400690 4.435728 3.400848 2.720063 2.310622 22 O 4.533465 5.309254 4.624880 5.240962 5.636947 23 O 5.241900 6.179225 5.639186 4.518299 4.609324 6 7 8 9 10 6 H 0.000000 7 C 3.250931 0.000000 8 H 4.194933 1.073980 0.000000 9 C 3.439658 1.371502 2.114352 0.000000 10 H 4.462578 2.121509 2.431613 1.072195 0.000000 11 C 2.945965 2.382844 3.349983 1.395255 2.138128 12 H 3.791119 3.342884 4.216748 2.138047 2.452480 13 C 2.105892 2.720094 3.783014 2.382554 3.342555 14 H 2.582479 3.784004 4.838587 3.349823 4.216621 15 C 5.280683 2.782444 2.903273 2.850331 2.974270 16 C 4.203314 2.242902 2.627539 2.778771 3.383040 17 C 3.807638 2.956671 3.677630 3.100642 3.846275 18 C 4.758517 3.740168 4.420412 3.366971 3.807469 19 O 5.441378 3.540335 3.946358 3.103520 3.180079 20 H 4.445819 2.477363 2.580974 3.421874 4.040321 21 H 3.693711 3.648541 4.411028 3.921180 4.775838 22 O 6.179009 3.270093 2.995424 3.409889 3.222300 23 O 5.285221 4.784294 5.537820 4.231133 4.628654 11 12 13 14 15 11 C 0.000000 12 H 1.072178 0.000000 13 C 1.372245 2.122458 0.000000 14 H 2.114495 2.432088 1.074086 0.000000 15 C 3.356929 3.791471 3.720413 4.395469 0.000000 16 C 3.098129 3.839976 2.943225 3.660624 1.480148 17 C 2.768333 3.371529 2.216507 2.597912 2.310482 18 C 2.842415 2.961964 2.758277 2.868922 2.294172 19 O 3.092786 3.161904 3.517449 3.915222 1.394576 20 H 3.921249 4.771937 3.641100 4.400540 2.218129 21 H 3.412984 4.032230 2.453018 2.553137 3.316948 22 O 4.220588 4.610671 4.766570 5.514546 1.191815 23 O 3.403990 3.213333 3.247265 2.958372 3.420606 16 17 18 19 20 16 C 0.000000 17 C 1.371558 0.000000 18 C 2.310744 1.481180 0.000000 19 O 2.298368 2.298198 1.393540 0.000000 20 H 1.065065 2.184674 3.317256 3.283037 0.000000 21 H 2.182941 1.065238 2.219846 3.283430 2.649884 22 O 2.438013 3.477018 3.419999 2.269455 2.821138 23 O 3.476862 2.438250 1.191815 2.269466 4.453290 21 22 23 21 H 0.000000 22 O 4.453632 0.000000 23 O 2.822163 4.480068 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.387862 -0.768592 -0.522035 2 1 0 3.320173 -1.110461 -0.084641 3 1 0 2.357062 -1.155724 -1.531391 4 6 0 2.373928 0.791392 -0.519786 5 1 0 2.339075 1.181288 -1.528134 6 1 0 3.297941 1.148527 -0.077408 7 6 0 1.267826 -1.360297 0.313736 8 1 0 1.115790 -2.420531 0.234853 9 6 0 0.822462 -0.702386 1.431691 10 1 0 0.282941 -1.236657 2.188706 11 6 0 0.810156 0.692814 1.433208 12 1 0 0.261548 1.215728 2.191599 13 6 0 1.239414 1.359648 0.313330 14 1 0 1.071244 2.417850 0.238564 15 6 0 -1.454022 -1.149938 -0.224119 16 6 0 -0.346618 -0.684903 -1.089126 17 6 0 -0.345528 0.686638 -1.082348 18 6 0 -1.458476 1.144223 -0.218719 19 8 0 -2.002444 -0.004638 0.352393 20 1 0 0.051374 -1.322106 -1.844068 21 1 0 0.053435 1.327757 -1.833698 22 8 0 -1.865867 -2.243787 0.008906 23 8 0 -1.873265 2.236267 0.017529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371165 0.8944486 0.6720496 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5852086067 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610339932 A.U. after 11 cycles Convg = 0.8678D-08 -V/T = 2.0019 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 0.000202941 -0.000031011 -0.000112535 2 1 -0.000019341 -0.000040838 -0.000007697 3 1 0.000233407 -0.000047283 -0.000043793 4 6 0.000025290 -0.000120513 0.000029577 5 1 0.000009481 0.000011605 -0.000020854 6 1 0.000003852 0.000019086 -0.000033642 7 6 0.000215374 -0.001188747 -0.000641381 8 1 0.000017561 -0.000025394 -0.000113271 9 6 0.000086568 0.000210514 -0.000024090 10 1 -0.000030431 -0.000050906 0.000001020 11 6 -0.000017639 0.000008687 -0.000141826 12 1 0.000005974 0.000014274 0.000023175 13 6 0.000029657 -0.000034963 0.000145085 14 1 -0.000040333 0.000043403 0.000043257 15 6 0.000041270 0.000080395 -0.000033923 16 6 -0.000564719 0.000514068 0.000549020 17 6 0.000149045 0.000413631 0.000147698 18 6 0.000064006 -0.000036881 0.000035581 19 8 -0.000041072 -0.000130545 0.000112574 20 1 -0.000364633 0.000438723 0.000117877 21 1 0.000003515 -0.000080993 -0.000046547 22 8 -0.000065403 -0.000031469 0.000001902 23 8 0.000055630 0.000065156 0.000012793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188747 RMS 0.000229433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000927917 RMS 0.000097775 Search for a local minimum. Step number 18 out of a maximum of 138 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 15 16 17 18 DE= -2.52D-05 DEPred=-1.35D-05 R= 1.87D+00 SS= 1.41D+00 RLast= 8.72D-02 DXNew= 5.0249D+00 2.6153D-01 Trust test= 1.87D+00 RLast= 8.72D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00149 0.00616 0.01212 0.01466 0.02051 Eigenvalues --- 0.02178 0.02497 0.02631 0.02745 0.02946 Eigenvalues --- 0.03226 0.03555 0.03916 0.04060 0.04196 Eigenvalues --- 0.04527 0.04998 0.05048 0.05223 0.05567 Eigenvalues --- 0.05692 0.06629 0.06864 0.07286 0.07776 Eigenvalues --- 0.08106 0.09005 0.09855 0.10117 0.10232 Eigenvalues --- 0.11824 0.14017 0.15418 0.15665 0.16541 Eigenvalues --- 0.20767 0.24998 0.25406 0.25929 0.27368 Eigenvalues --- 0.28933 0.29833 0.31642 0.32435 0.33055 Eigenvalues --- 0.33641 0.34129 0.34351 0.35067 0.35078 Eigenvalues --- 0.35101 0.35520 0.36130 0.38543 0.39957 Eigenvalues --- 0.45028 0.47596 0.50896 0.57006 1.04894 Eigenvalues --- 1.059591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.42159272D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19774 -0.11143 -0.17426 0.06871 0.01925 Iteration 1 RMS(Cart)= 0.00194894 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00002684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002684 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05050 -0.00003 0.00005 -0.00010 -0.00005 2.05045 R2 2.04372 -0.00006 -0.00004 -0.00009 -0.00018 2.04354 R3 2.94806 0.00000 -0.00042 0.00018 -0.00025 2.94781 R4 2.86785 0.00009 -0.00018 0.00008 -0.00008 2.86777 R5 5.25302 -0.00017 -0.00569 -0.00294 -0.00849 5.24452 R6 4.40823 -0.00039 -0.00565 -0.00551 -0.01127 4.39696 R7 2.04405 0.00002 -0.00004 0.00011 0.00007 2.04412 R8 2.05019 0.00000 -0.00014 0.00008 -0.00006 2.05014 R9 2.86848 -0.00005 0.00015 -0.00017 -0.00004 2.86844 R10 2.02953 -0.00002 -0.00002 -0.00004 -0.00006 2.02947 R11 2.59176 -0.00016 0.00010 -0.00040 -0.00031 2.59146 R12 4.23847 -0.00093 0.00000 0.00000 0.00000 4.23847 R13 2.02615 0.00000 -0.00008 0.00004 -0.00004 2.02611 R14 2.63665 -0.00009 0.00009 -0.00031 -0.00025 2.63641 R15 2.02612 0.00000 0.00000 0.00000 -0.00001 2.02612 R16 2.59317 -0.00019 -0.00021 -0.00002 -0.00024 2.59293 R17 2.02973 -0.00002 -0.00001 -0.00005 -0.00006 2.02966 R18 4.18859 -0.00013 0.00000 0.00000 0.00000 4.18859 R19 2.79707 0.00005 0.00009 -0.00002 0.00008 2.79715 R20 2.63537 0.00002 0.00018 0.00005 0.00022 2.63559 R21 2.25220 -0.00006 0.00003 -0.00009 -0.00006 2.25214 R22 2.59187 -0.00025 -0.00011 -0.00043 -0.00049 2.59138 R23 2.01268 0.00003 -0.00084 0.00068 -0.00020 2.01248 R24 2.79902 0.00008 0.00024 0.00018 0.00041 2.79944 R25 2.01301 0.00003 0.00000 0.00019 0.00019 2.01320 R26 2.63341 -0.00006 -0.00014 -0.00015 -0.00030 2.63310 R27 2.25220 -0.00009 -0.00001 -0.00007 -0.00008 2.25212 A1 1.86283 -0.00009 0.00052 0.00002 0.00055 1.86339 A2 1.89879 -0.00002 0.00044 -0.00022 0.00022 1.89901 A3 1.86428 0.00009 -0.00002 0.00029 0.00024 1.86452 A4 1.93803 0.00011 -0.00068 0.00057 -0.00017 1.93786 A5 1.93200 0.00002 -0.00028 -0.00040 -0.00066 1.93134 A6 1.96329 -0.00012 0.00009 -0.00026 -0.00011 1.96318 A7 1.38837 -0.00017 0.00135 0.00044 0.00179 1.39016 A8 1.75054 -0.00016 0.00138 0.00101 0.00251 1.75305 A9 1.93841 -0.00004 -0.00055 0.00031 -0.00026 1.93815 A10 1.89880 0.00002 0.00044 -0.00009 0.00034 1.89913 A11 1.96255 0.00001 -0.00016 0.00003 -0.00009 1.96246 A12 1.86387 -0.00001 0.00010 -0.00015 -0.00004 1.86384 A13 1.93117 0.00006 -0.00028 0.00012 -0.00017 1.93100 A14 1.86453 -0.00004 0.00053 -0.00026 0.00025 1.86479 A15 2.03637 -0.00006 0.00008 -0.00040 -0.00031 2.03606 A16 2.09617 0.00004 -0.00002 0.00044 0.00041 2.09658 A17 1.64022 0.00010 -0.00107 -0.00083 -0.00185 1.63837 A18 2.07998 0.00000 -0.00028 0.00029 0.00001 2.07999 A19 1.72079 -0.00007 0.00028 -0.00060 -0.00035 1.72044 A20 1.70283 0.00003 0.00130 0.00057 0.00186 1.70469 A21 2.09426 0.00004 0.00008 0.00037 0.00044 2.09471 A22 2.07537 0.00001 -0.00024 -0.00012 -0.00034 2.07503 A23 2.08641 -0.00006 0.00023 -0.00033 -0.00012 2.08630 A24 2.08630 -0.00002 0.00018 -0.00025 -0.00008 2.08622 A25 2.07405 -0.00003 0.00005 0.00014 0.00020 2.07425 A26 2.09475 0.00004 -0.00011 0.00014 0.00003 2.09478 A27 2.09415 0.00006 0.00017 0.00025 0.00042 2.09458 A28 2.03492 -0.00002 0.00023 -0.00023 0.00000 2.03492 A29 1.64604 -0.00005 -0.00063 -0.00036 -0.00096 1.64508 A30 2.07898 -0.00003 -0.00018 -0.00007 -0.00026 2.07871 A31 1.71393 -0.00010 0.00027 -0.00020 0.00005 1.71398 A32 1.71465 0.00013 -0.00017 0.00069 0.00052 1.71517 A33 1.85229 0.00008 -0.00001 0.00017 0.00017 1.85246 A34 2.29316 0.00000 -0.00001 0.00011 0.00009 2.29325 A35 2.13770 -0.00008 0.00003 -0.00028 -0.00026 2.13745 A36 0.86112 0.00009 0.00069 0.00030 0.00099 0.86211 A37 2.44566 -0.00001 -0.00104 -0.00156 -0.00261 2.44305 A38 1.74100 0.00006 0.00072 0.00142 0.00215 1.74316 A39 1.64928 -0.00008 -0.00135 -0.00124 -0.00260 1.64668 A40 1.87283 0.00008 -0.00039 -0.00005 -0.00046 1.87237 A41 1.56501 -0.00004 0.00016 0.00038 0.00056 1.56557 A42 1.88797 -0.00002 0.00000 0.00017 0.00015 1.88812 A43 2.10116 0.00005 -0.00067 0.00060 -0.00008 2.10108 A44 2.21614 -0.00001 0.00121 -0.00042 0.00084 2.21699 A45 1.88316 0.00000 0.00028 0.00005 0.00039 1.88355 A46 1.64722 -0.00004 0.00033 0.00020 0.00047 1.64769 A47 1.56437 0.00004 0.00107 0.00008 0.00114 1.56551 A48 1.88727 0.00000 -0.00006 -0.00032 -0.00038 1.88689 A49 2.21262 0.00001 -0.00036 0.00039 0.00001 2.21263 A50 2.10220 -0.00001 -0.00033 -0.00021 -0.00054 2.10166 A51 1.85206 0.00008 0.00002 0.00044 0.00047 1.85253 A52 2.29183 -0.00003 -0.00018 -0.00019 -0.00037 2.29146 A53 2.13923 -0.00005 0.00015 -0.00025 -0.00010 2.13913 A54 1.93278 -0.00015 -0.00013 -0.00047 -0.00060 1.93218 D1 2.76900 -0.00005 -0.00006 0.00067 0.00061 2.76961 D2 2.64705 -0.00005 -0.00040 0.00157 0.00123 2.64828 D3 -1.44721 -0.00006 0.00041 0.00074 0.00112 -1.44609 D4 -1.56916 -0.00006 0.00007 0.00164 0.00173 -1.56743 D5 0.74652 -0.00012 -0.00019 0.00052 0.00036 0.74687 D6 0.62456 -0.00012 -0.00053 0.00142 0.00097 0.62553 D7 2.04227 -0.00001 0.00097 -0.00003 0.00094 2.04320 D8 -0.00435 0.00001 0.00090 0.00002 0.00093 -0.00342 D9 -2.06612 0.00004 0.00006 0.00039 0.00045 -2.06567 D10 -0.00286 0.00005 0.00047 -0.00026 0.00023 -0.00264 D11 -2.04948 0.00007 0.00040 -0.00020 0.00022 -2.04927 D12 2.17193 0.00010 -0.00045 0.00016 -0.00026 2.17167 D13 -2.17902 0.00002 0.00130 0.00002 0.00131 -2.17771 D14 2.05754 0.00004 0.00122 0.00008 0.00130 2.05885 D15 -0.00423 0.00007 0.00038 0.00045 0.00082 -0.00340 D16 -1.22532 -0.00005 0.00085 -0.00121 -0.00034 -1.22566 D17 1.51822 -0.00010 0.00021 -0.00026 -0.00006 1.51816 D18 -3.00010 0.00000 0.00107 -0.00002 0.00108 -2.99902 D19 0.79627 -0.00009 0.00131 -0.00122 0.00011 0.79637 D20 -2.74338 -0.00015 0.00067 -0.00028 0.00040 -2.74298 D21 -0.97852 -0.00005 0.00153 -0.00003 0.00153 -0.97698 D22 2.97574 -0.00002 0.00027 -0.00097 -0.00070 2.97503 D23 -0.56391 -0.00007 -0.00037 -0.00003 -0.00042 -0.56432 D24 1.20096 0.00003 0.00049 0.00021 0.00072 1.20168 D25 -0.60242 -0.00003 0.00047 -0.00033 0.00017 -0.60225 D26 -1.12398 -0.00004 -0.00049 -0.00238 -0.00288 -1.12686 D27 1.22132 0.00003 -0.00076 -0.00161 -0.00229 1.21902 D28 0.57273 -0.00003 -0.00037 -0.00081 -0.00118 0.57155 D29 -2.97890 -0.00001 0.00014 -0.00097 -0.00083 -2.97973 D30 -1.20826 0.00011 -0.00034 -0.00041 -0.00074 -1.20901 D31 2.75151 -0.00004 -0.00144 -0.00029 -0.00172 2.74979 D32 -0.80012 -0.00002 -0.00092 -0.00045 -0.00137 -0.80149 D33 0.97051 0.00010 -0.00140 0.00011 -0.00128 0.96923 D34 -1.50914 -0.00004 -0.00116 -0.00055 -0.00170 -1.51084 D35 1.22242 -0.00002 -0.00064 -0.00071 -0.00136 1.22106 D36 2.99305 0.00010 -0.00113 -0.00015 -0.00127 2.99178 D37 -2.79127 0.00005 0.00060 -0.00070 -0.00008 -2.79135 D38 0.59958 0.00006 0.00027 -0.00030 0.00000 0.59957 D39 -0.05758 -0.00002 0.00003 0.00011 0.00015 -0.05744 D40 -2.94993 -0.00001 -0.00029 0.00051 0.00022 -2.94970 D41 1.76258 -0.00009 0.00108 -0.00017 0.00088 1.76346 D42 -1.12976 -0.00008 0.00075 0.00023 0.00095 -1.12881 D43 0.40940 -0.00002 -0.00023 0.00019 -0.00004 0.40936 D44 -3.05834 -0.00003 -0.00125 -0.00162 -0.00283 -3.06118 D45 -1.12765 -0.00006 -0.00183 -0.00190 -0.00371 -1.13136 D46 1.12239 -0.00007 -0.00051 -0.00221 -0.00269 1.11969 D47 -1.64575 0.00003 -0.00014 0.00086 0.00071 -1.64504 D48 1.16969 0.00002 -0.00115 -0.00094 -0.00208 1.16761 D49 3.10039 -0.00001 -0.00174 -0.00122 -0.00295 3.09743 D50 -0.93277 -0.00002 -0.00042 -0.00153 -0.00194 -0.93470 D51 2.52283 0.00004 -0.00025 0.00056 0.00031 2.52314 D52 -0.94491 0.00003 -0.00126 -0.00124 -0.00248 -0.94739 D53 0.98578 0.00000 -0.00185 -0.00152 -0.00335 0.98243 D54 -3.04737 -0.00001 -0.00053 -0.00184 -0.00234 -3.04971 D55 2.89383 -0.00003 0.00020 0.00028 0.00047 2.89430 D56 0.00445 -0.00001 -0.00031 0.00013 -0.00019 0.00426 D57 0.00035 -0.00003 -0.00011 0.00057 0.00046 0.00081 D58 -2.88903 -0.00001 -0.00062 0.00043 -0.00019 -2.88923 D59 -0.60848 -0.00001 0.00036 0.00047 0.00082 -0.60766 D60 2.95341 -0.00003 -0.00027 0.00067 0.00040 2.95381 D61 1.13401 -0.00012 -0.00018 -0.00001 -0.00018 1.13383 D62 2.78657 0.00002 -0.00019 0.00038 0.00017 2.78674 D63 0.06528 0.00000 -0.00082 0.00058 -0.00025 0.06503 D64 -1.75413 -0.00009 -0.00074 -0.00010 -0.00083 -1.75495 D65 1.13615 0.00002 -0.00123 -0.00120 -0.00242 1.13374 D66 3.06743 0.00000 -0.00112 -0.00146 -0.00257 3.06486 D67 -1.11240 -0.00001 -0.00134 -0.00166 -0.00299 -1.11539 D68 -0.97828 -0.00002 -0.00130 -0.00134 -0.00265 -0.98094 D69 0.95299 -0.00003 -0.00120 -0.00160 -0.00281 0.95019 D70 3.05636 -0.00005 -0.00142 -0.00180 -0.00323 3.05312 D71 -3.09315 0.00000 -0.00114 -0.00139 -0.00253 -3.09568 D72 -1.16187 -0.00001 -0.00103 -0.00165 -0.00268 -1.16455 D73 0.94149 -0.00002 -0.00125 -0.00185 -0.00311 0.93838 D74 2.22376 0.00008 -0.00039 0.00076 0.00043 2.22419 D75 1.83492 0.00004 -0.00122 -0.00077 -0.00201 1.83291 D76 -0.08264 -0.00001 -0.00029 -0.00028 -0.00057 -0.08320 D77 -2.83807 -0.00005 -0.00191 -0.00099 -0.00291 -2.84097 D78 -0.90882 0.00008 -0.00134 0.00149 0.00020 -0.90862 D79 -1.29765 0.00004 -0.00218 -0.00004 -0.00224 -1.29989 D80 3.06797 -0.00001 -0.00125 0.00045 -0.00080 3.06718 D81 0.31254 -0.00005 -0.00286 -0.00026 -0.00313 0.30941 D82 0.14512 0.00002 0.00091 0.00015 0.00106 0.14618 D83 -3.00449 0.00002 0.00176 -0.00050 0.00126 -3.00322 D84 -0.88225 -0.00009 0.00083 0.00102 0.00183 -0.88042 D85 -2.64438 -0.00004 0.00038 0.00091 0.00129 -2.64309 D86 0.92364 -0.00004 0.00232 0.00137 0.00370 0.92734 D87 -0.00457 0.00001 0.00173 0.00171 0.00344 -0.00113 D88 -1.76671 0.00006 0.00128 0.00160 0.00290 -1.76380 D89 1.80132 0.00007 0.00322 0.00206 0.00531 1.80663 D90 1.75607 -0.00006 0.00006 0.00037 0.00040 1.75647 D91 -0.00607 -0.00001 -0.00039 0.00026 -0.00013 -0.00620 D92 -2.72123 0.00000 0.00156 0.00072 0.00227 -2.71896 D93 -1.80434 0.00001 0.00126 0.00145 0.00266 -1.80169 D94 2.71670 0.00006 0.00081 0.00134 0.00212 2.71882 D95 0.00154 0.00006 0.00275 0.00180 0.00453 0.00607 D96 -1.83506 0.00005 0.00053 -0.00019 0.00030 -1.83475 D97 1.29413 0.00002 -0.00011 0.00001 -0.00013 1.29400 D98 0.09266 0.00003 0.00094 -0.00013 0.00082 0.09348 D99 -3.06134 0.00000 0.00031 0.00007 0.00038 -3.06095 D100 2.83979 0.00003 -0.00088 -0.00038 -0.00125 2.83854 D101 -0.31421 0.00000 -0.00151 -0.00018 -0.00169 -0.31589 D102 -0.14868 -0.00002 -0.00113 -0.00002 -0.00116 -0.14984 D103 3.00397 0.00001 -0.00057 -0.00019 -0.00077 3.00320 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007433 0.001800 NO RMS Displacement 0.001949 0.001200 NO Predicted change in Energy=-3.312660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.794317 1.684038 0.141427 2 1 0 -2.183714 2.565044 0.640959 3 1 0 -1.195505 2.034795 -0.687913 4 6 0 -2.992114 0.819192 -0.359234 5 1 0 -2.991063 0.741610 -1.438152 6 1 0 -3.918605 1.310442 -0.081267 7 6 0 -0.931814 0.951012 1.152237 8 1 0 -0.003731 1.418739 1.422903 9 6 0 -1.497744 0.042783 2.009802 10 1 0 -0.988511 -0.232186 2.912369 11 6 0 -2.569209 -0.730293 1.561816 12 1 0 -2.872253 -1.590583 2.125398 13 6 0 -3.017198 -0.559067 0.276245 14 1 0 -3.718473 -1.263458 -0.130739 15 6 0 0.609841 -1.304896 0.643223 16 6 0 -0.142499 -0.511193 -0.354266 17 6 0 -1.204315 -1.263418 -0.786886 18 6 0 -1.160735 -2.567656 -0.085740 19 8 0 -0.121518 -2.476376 0.837948 20 1 0 0.330913 0.288600 -0.874214 21 1 0 -1.718097 -1.166991 -1.715153 22 8 0 1.625895 -1.080950 1.224453 23 8 0 -1.832543 -3.545269 -0.200909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085050 0.000000 3 H 1.081393 1.738856 0.000000 4 C 1.559916 2.168386 2.193975 0.000000 5 H 2.194411 2.880872 2.336496 1.081704 0.000000 6 H 2.168355 2.259531 2.882356 1.084886 1.739264 7 C 1.517556 2.105650 2.151806 2.558664 3.315791 8 H 2.217828 2.584140 2.501078 3.530708 4.191454 9 C 2.504496 2.950609 3.367065 2.906594 3.821877 10 H 3.464009 3.796355 4.259586 3.977840 4.887282 11 C 2.906365 3.443230 3.820216 2.504034 3.368125 12 H 3.977591 4.466193 4.885648 3.463348 4.260531 13 C 2.558346 3.253888 3.313047 1.517913 2.152115 14 H 3.530465 4.196240 4.189783 2.217484 2.501749 15 C 3.868527 4.772881 4.023025 4.300087 4.635388 16 C 2.791640 3.823646 2.775283 3.144878 3.295245 17 C 3.146007 4.201795 3.299709 2.777836 2.763467 18 C 4.304641 5.283861 4.641807 3.859985 4.016262 19 O 4.537889 5.450447 4.881840 4.531482 4.875484 20 H 2.737768 3.715009 2.326769 3.404297 3.399819 21 H 3.403097 4.438035 3.402905 2.721499 2.310829 22 O 4.529454 5.305362 4.617933 5.238761 5.632716 23 O 5.240640 6.178025 5.637384 4.518649 4.609801 6 7 8 9 10 6 H 0.000000 7 C 3.251406 0.000000 8 H 4.195293 1.073948 0.000000 9 C 3.440944 1.371340 2.114185 0.000000 10 H 4.463968 2.121611 2.431841 1.072172 0.000000 11 C 2.947064 2.382352 3.349524 1.395126 2.137922 12 H 3.792119 3.342461 4.216388 2.137877 2.452152 13 C 2.106042 2.719656 3.782528 2.382475 3.342390 14 H 2.582143 3.783566 4.838108 3.349600 4.216245 15 C 5.279365 2.779373 2.898716 2.850559 2.975644 16 C 4.201411 2.242903 2.627207 2.780718 3.385924 17 C 3.806576 2.956037 3.676755 3.100600 3.846361 18 C 4.758729 3.737113 4.416560 3.364410 3.804305 19 O 5.440846 3.535865 3.940553 3.100547 3.176678 20 H 4.441995 2.477857 2.581849 3.423735 4.043551 21 H 3.694522 3.650494 4.412759 3.922677 4.777041 22 O 6.177794 3.267408 2.990570 3.411256 3.225613 23 O 5.286198 4.781094 5.533777 4.227700 4.624003 11 12 13 14 15 11 C 0.000000 12 H 1.072175 0.000000 13 C 1.372117 2.122357 0.000000 14 H 2.114194 2.431718 1.074052 0.000000 15 C 3.358622 3.795186 3.721068 4.397163 0.000000 16 C 3.099725 3.842573 2.943421 3.661073 1.480190 17 C 2.768313 3.372009 2.216506 2.598369 2.310431 18 C 2.841503 2.961941 2.758970 2.871407 2.293663 19 O 3.092569 3.163652 3.518031 3.917602 1.394694 20 H 3.922129 4.773811 3.640322 4.399905 2.218027 21 H 3.413740 4.032535 2.454160 2.553660 3.316663 22 O 4.223230 4.615708 4.767575 5.516532 1.191782 23 O 3.402053 3.211463 3.247843 2.961134 3.420098 16 17 18 19 20 16 C 0.000000 17 C 1.371297 0.000000 18 C 2.310401 1.481399 0.000000 19 O 2.298643 2.298652 1.393378 0.000000 20 H 1.064957 2.184791 3.317364 3.283487 0.000000 21 H 2.182796 1.065341 2.219798 3.283577 2.650352 22 O 2.438071 3.476904 3.419387 2.269372 2.820824 23 O 3.476404 2.438213 1.191770 2.269221 4.453362 21 22 23 21 H 0.000000 22 O 4.453198 0.000000 23 O 2.821744 4.479432 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385200 -0.772296 -0.520429 2 1 0 3.317207 -1.114821 -0.082965 3 1 0 2.352157 -1.161846 -1.528680 4 6 0 2.373938 0.787579 -0.522302 5 1 0 2.337943 1.174605 -1.531756 6 1 0 3.299212 1.144638 -0.082583 7 6 0 1.264535 -1.359698 0.317452 8 1 0 1.110376 -2.419757 0.240792 9 6 0 0.820902 -0.698688 1.434067 10 1 0 0.280663 -1.229946 2.192657 11 6 0 0.811286 0.696404 1.432178 12 1 0 0.264353 1.222151 2.189814 13 6 0 1.241459 1.359851 0.310798 14 1 0 1.075440 2.418220 0.234103 15 6 0 -1.453459 -1.149655 -0.224125 16 6 0 -0.346371 -0.684893 -1.089755 17 6 0 -0.344808 0.686387 -1.083155 18 6 0 -1.457564 1.143999 -0.218918 19 8 0 -2.001039 -0.004310 0.353380 20 1 0 0.052406 -1.322990 -1.843374 21 1 0 0.052297 1.327351 -1.835767 22 8 0 -1.865944 -2.243277 0.008666 23 8 0 -1.872111 2.236143 0.017065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2369667 0.8949565 0.6725329 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6888888942 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610344878 A.U. after 10 cycles Convg = 0.5817D-08 -V/T = 2.0019 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 0.000157914 -0.000053670 -0.000050616 2 1 -0.000019473 -0.000019323 -0.000018801 3 1 0.000195501 0.000074472 -0.000074257 4 6 0.000003970 -0.000122523 -0.000037712 5 1 -0.000028549 0.000013541 0.000004621 6 1 -0.000003245 0.000039349 -0.000003401 7 6 0.000303510 -0.000956102 -0.000635038 8 1 0.000044135 -0.000013746 -0.000092233 9 6 0.000172633 0.000225330 -0.000045747 10 1 0.000001989 -0.000030272 -0.000001572 11 6 -0.000139488 -0.000057447 -0.000083413 12 1 0.000004839 -0.000006047 0.000000065 13 6 0.000017952 -0.000058615 0.000016192 14 1 -0.000050955 0.000029862 0.000007606 15 6 0.000103296 0.000025036 -0.000029493 16 6 -0.000424593 0.000443528 0.000954135 17 6 0.000188204 0.000081191 -0.000011689 18 6 -0.000112218 -0.000066329 0.000035923 19 8 -0.000007702 0.000025571 -0.000049617 20 1 -0.000339348 0.000434190 0.000040272 21 1 -0.000060242 -0.000013760 0.000073479 22 8 -0.000006560 0.000033119 0.000031069 23 8 -0.000001568 -0.000027354 -0.000029773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956102 RMS 0.000219430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000890225 RMS 0.000088742 Search for a local minimum. Step number 19 out of a maximum of 138 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 15 16 17 18 19 DE= -4.95D-06 DEPred=-3.31D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0249D+00 7.2061D-02 Trust test= 1.49D+00 RLast= 2.40D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00140 0.00462 0.01199 0.01331 0.02050 Eigenvalues --- 0.02156 0.02529 0.02610 0.02732 0.02865 Eigenvalues --- 0.03194 0.03547 0.03813 0.03966 0.04180 Eigenvalues --- 0.04488 0.04896 0.05022 0.05207 0.05502 Eigenvalues --- 0.05637 0.06547 0.06863 0.07260 0.07860 Eigenvalues --- 0.08045 0.09003 0.09378 0.09989 0.10562 Eigenvalues --- 0.11877 0.14129 0.15375 0.15638 0.16462 Eigenvalues --- 0.21010 0.25011 0.25404 0.26123 0.27889 Eigenvalues --- 0.29186 0.29837 0.31647 0.32450 0.32896 Eigenvalues --- 0.33539 0.34140 0.34379 0.35069 0.35078 Eigenvalues --- 0.35110 0.35523 0.36202 0.38585 0.40731 Eigenvalues --- 0.44997 0.48545 0.51565 0.56824 1.05045 Eigenvalues --- 1.060281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-8.72540299D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55959 -0.48101 -0.21261 0.14113 -0.00710 Iteration 1 RMS(Cart)= 0.00146045 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05045 -0.00002 -0.00008 0.00003 -0.00006 2.05039 R2 2.04354 -0.00004 -0.00018 0.00007 -0.00012 2.04342 R3 2.94781 0.00008 -0.00006 0.00012 0.00006 2.94787 R4 2.86777 0.00010 0.00002 0.00006 0.00009 2.86785 R5 5.24452 -0.00005 -0.00778 -0.00157 -0.00934 5.23519 R6 4.39696 -0.00033 -0.00950 -0.00463 -0.01414 4.38281 R7 2.04412 -0.00001 0.00002 -0.00002 0.00000 2.04413 R8 2.05014 0.00002 -0.00004 0.00006 0.00002 2.05015 R9 2.86844 -0.00002 -0.00012 0.00018 0.00006 2.86850 R10 2.02947 0.00001 -0.00003 0.00004 0.00001 2.02947 R11 2.59146 -0.00013 -0.00039 -0.00013 -0.00052 2.59094 R12 4.23847 -0.00089 0.00000 0.00000 0.00000 4.23848 R13 2.02611 0.00001 -0.00004 0.00002 -0.00002 2.02609 R14 2.63641 0.00011 0.00001 0.00049 0.00049 2.63690 R15 2.02612 0.00000 -0.00004 0.00004 0.00001 2.02612 R16 2.59293 -0.00011 -0.00032 0.00002 -0.00031 2.59262 R17 2.02966 0.00001 -0.00005 0.00005 0.00000 2.02967 R18 4.18859 -0.00014 0.00000 0.00000 0.00000 4.18859 R19 2.79715 -0.00001 0.00015 -0.00021 -0.00006 2.79709 R20 2.63559 0.00004 0.00016 0.00016 0.00033 2.63592 R21 2.25214 0.00002 0.00000 0.00001 0.00001 2.25215 R22 2.59138 0.00001 -0.00037 0.00001 -0.00035 2.59103 R23 2.01248 0.00009 -0.00020 -0.00001 -0.00021 2.01226 R24 2.79944 0.00003 0.00025 0.00010 0.00035 2.79979 R25 2.01320 -0.00004 0.00008 -0.00011 -0.00003 2.01317 R26 2.63310 0.00002 -0.00008 0.00000 -0.00009 2.63302 R27 2.25212 0.00003 -0.00005 0.00004 0.00000 2.25212 A1 1.86339 -0.00008 0.00036 0.00001 0.00037 1.86376 A2 1.89901 -0.00002 0.00017 -0.00018 -0.00002 1.89899 A3 1.86452 0.00009 0.00011 0.00023 0.00034 1.86486 A4 1.93786 0.00010 -0.00004 0.00024 0.00019 1.93806 A5 1.93134 -0.00001 -0.00050 -0.00023 -0.00073 1.93061 A6 1.96318 -0.00008 -0.00005 -0.00007 -0.00010 1.96308 A7 1.39016 -0.00017 0.00187 0.00021 0.00208 1.39224 A8 1.75305 -0.00015 0.00220 0.00040 0.00262 1.75568 A9 1.93815 -0.00003 -0.00011 0.00006 -0.00005 1.93810 A10 1.89913 0.00000 0.00038 -0.00051 -0.00014 1.89900 A11 1.96246 0.00003 -0.00008 0.00014 0.00007 1.96254 A12 1.86384 0.00000 -0.00007 -0.00013 -0.00020 1.86364 A13 1.93100 0.00003 -0.00013 0.00017 0.00004 1.93104 A14 1.86479 -0.00003 0.00004 0.00023 0.00026 1.86505 A15 2.03606 -0.00004 -0.00028 -0.00013 -0.00041 2.03565 A16 2.09658 0.00000 0.00043 0.00014 0.00057 2.09715 A17 1.63837 0.00013 -0.00153 -0.00046 -0.00198 1.63639 A18 2.07999 0.00002 0.00006 0.00033 0.00039 2.08037 A19 1.72044 -0.00006 -0.00022 -0.00061 -0.00084 1.71960 A20 1.70469 -0.00003 0.00116 0.00019 0.00135 1.70604 A21 2.09471 -0.00001 0.00026 0.00000 0.00025 2.09496 A22 2.07503 0.00004 -0.00020 0.00003 -0.00016 2.07486 A23 2.08630 -0.00003 -0.00011 -0.00006 -0.00018 2.08612 A24 2.08622 0.00001 -0.00014 0.00010 -0.00003 2.08618 A25 2.07425 -0.00004 0.00019 -0.00005 0.00014 2.07439 A26 2.09478 0.00003 0.00006 -0.00011 -0.00006 2.09473 A27 2.09458 0.00003 0.00016 -0.00006 0.00010 2.09468 A28 2.03492 -0.00002 0.00002 -0.00010 -0.00008 2.03484 A29 1.64508 0.00000 -0.00089 0.00010 -0.00079 1.64430 A30 2.07871 0.00000 -0.00010 0.00004 -0.00006 2.07866 A31 1.71398 -0.00013 0.00028 -0.00017 0.00011 1.71409 A32 1.71517 0.00011 0.00042 0.00036 0.00078 1.71595 A33 1.85246 -0.00002 -0.00005 -0.00020 -0.00024 1.85222 A34 2.29325 0.00000 0.00007 0.00006 0.00013 2.29338 A35 2.13745 0.00003 -0.00003 0.00014 0.00011 2.13756 A36 0.86211 0.00006 0.00096 0.00018 0.00113 0.86324 A37 2.44305 0.00002 -0.00028 -0.00082 -0.00110 2.44195 A38 1.74316 0.00005 0.00023 0.00118 0.00142 1.74458 A39 1.64668 -0.00004 -0.00085 -0.00043 -0.00129 1.64539 A40 1.87237 0.00010 -0.00050 0.00017 -0.00032 1.87204 A41 1.56557 -0.00007 -0.00040 -0.00029 -0.00069 1.56488 A42 1.88812 -0.00001 0.00015 0.00011 0.00026 1.88837 A43 2.10108 0.00007 -0.00022 0.00062 0.00040 2.10147 A44 2.21699 -0.00005 0.00076 -0.00047 0.00029 2.21728 A45 1.88355 -0.00003 0.00048 -0.00007 0.00042 1.88397 A46 1.64769 -0.00003 -0.00019 0.00074 0.00054 1.64823 A47 1.56551 0.00001 0.00045 -0.00052 -0.00008 1.56543 A48 1.88689 0.00005 -0.00017 0.00014 -0.00002 1.88686 A49 2.21263 0.00000 0.00017 0.00013 0.00029 2.21293 A50 2.10166 -0.00004 -0.00038 -0.00030 -0.00067 2.10099 A51 1.85253 -0.00007 0.00015 -0.00030 -0.00015 1.85238 A52 2.29146 0.00002 -0.00021 0.00010 -0.00011 2.29135 A53 2.13913 0.00005 0.00006 0.00020 0.00026 2.13939 A54 1.93218 0.00005 -0.00023 0.00034 0.00011 1.93229 D1 2.76961 -0.00006 -0.00002 0.00047 0.00045 2.77006 D2 2.64828 -0.00005 -0.00051 0.00117 0.00066 2.64893 D3 -1.44609 -0.00008 0.00038 0.00038 0.00075 -1.44534 D4 -1.56743 -0.00007 -0.00012 0.00108 0.00096 -1.56647 D5 0.74687 -0.00012 -0.00009 0.00030 0.00021 0.74709 D6 0.62553 -0.00011 -0.00058 0.00100 0.00042 0.62596 D7 2.04320 -0.00002 -0.00084 -0.00038 -0.00122 2.04198 D8 -0.00342 0.00000 -0.00091 0.00004 -0.00087 -0.00429 D9 -2.06567 0.00002 -0.00115 0.00000 -0.00115 -2.06683 D10 -0.00264 0.00003 -0.00135 -0.00042 -0.00177 -0.00441 D11 -2.04927 0.00005 -0.00143 0.00000 -0.00142 -2.05068 D12 2.17167 0.00007 -0.00167 -0.00004 -0.00170 2.16997 D13 -2.17771 0.00002 -0.00062 -0.00025 -0.00088 -2.17859 D14 2.05885 0.00005 -0.00070 0.00017 -0.00053 2.05832 D15 -0.00340 0.00006 -0.00094 0.00013 -0.00081 -0.00421 D16 -1.22566 -0.00004 0.00065 -0.00104 -0.00038 -1.22604 D17 1.51816 -0.00008 0.00124 -0.00005 0.00119 1.51935 D18 -2.99902 -0.00003 0.00175 -0.00008 0.00168 -2.99734 D19 0.79637 -0.00008 0.00088 -0.00101 -0.00013 0.79624 D20 -2.74298 -0.00012 0.00147 -0.00003 0.00144 -2.74155 D21 -0.97698 -0.00007 0.00198 -0.00005 0.00193 -0.97506 D22 2.97503 -0.00002 0.00041 -0.00092 -0.00051 2.97452 D23 -0.56432 -0.00006 0.00100 0.00006 0.00106 -0.56327 D24 1.20168 -0.00001 0.00151 0.00004 0.00155 1.20322 D25 -0.60225 -0.00004 0.00049 -0.00019 0.00030 -0.60195 D26 -1.12686 -0.00006 -0.00073 -0.00222 -0.00296 -1.12982 D27 1.21902 0.00004 -0.00042 -0.00097 -0.00137 1.21766 D28 0.57155 -0.00003 0.00019 -0.00016 0.00003 0.57158 D29 -2.97973 -0.00001 0.00036 -0.00045 -0.00010 -2.97983 D30 -1.20901 0.00012 0.00037 -0.00001 0.00035 -1.20865 D31 2.74979 -0.00002 -0.00012 0.00016 0.00004 2.74983 D32 -0.80149 0.00000 0.00005 -0.00013 -0.00008 -0.80157 D33 0.96923 0.00012 0.00006 0.00031 0.00037 0.96960 D34 -1.51084 -0.00003 -0.00025 0.00023 -0.00002 -1.51086 D35 1.22106 -0.00001 -0.00008 -0.00006 -0.00015 1.22091 D36 2.99178 0.00012 -0.00007 0.00038 0.00031 2.99209 D37 -2.79135 0.00004 -0.00060 -0.00048 -0.00107 -2.79242 D38 0.59957 0.00004 -0.00032 -0.00032 -0.00064 0.59893 D39 -0.05744 -0.00001 -0.00007 0.00042 0.00036 -0.05708 D40 -2.94970 -0.00002 0.00021 0.00058 0.00079 -2.94891 D41 1.76346 -0.00009 0.00040 -0.00009 0.00030 1.76376 D42 -1.12881 -0.00010 0.00067 0.00007 0.00073 -1.12808 D43 0.40936 0.00000 -0.00025 0.00013 -0.00012 0.40924 D44 -3.06118 0.00000 -0.00109 -0.00139 -0.00246 -3.06363 D45 -1.13136 -0.00001 -0.00133 -0.00139 -0.00271 -1.13407 D46 1.11969 -0.00007 -0.00078 -0.00197 -0.00275 1.11694 D47 -1.64504 0.00002 0.00038 0.00046 0.00083 -1.64420 D48 1.16761 0.00002 -0.00045 -0.00106 -0.00151 1.16611 D49 3.09743 0.00002 -0.00070 -0.00106 -0.00176 3.09567 D50 -0.93470 -0.00004 -0.00015 -0.00165 -0.00180 -0.93650 D51 2.52314 0.00002 0.00008 0.00021 0.00029 2.52343 D52 -0.94739 0.00002 -0.00076 -0.00130 -0.00205 -0.94944 D53 0.98243 0.00002 -0.00100 -0.00130 -0.00230 0.98012 D54 -3.04971 -0.00004 -0.00045 -0.00189 -0.00234 -3.05205 D55 2.89430 -0.00002 0.00002 0.00010 0.00012 2.89442 D56 0.00426 0.00000 -0.00045 0.00038 -0.00008 0.00418 D57 0.00081 -0.00003 0.00024 0.00025 0.00049 0.00130 D58 -2.88923 0.00000 -0.00023 0.00052 0.00029 -2.88894 D59 -0.60766 -0.00001 0.00053 -0.00006 0.00047 -0.60719 D60 2.95381 -0.00003 0.00033 0.00028 0.00060 2.95441 D61 1.13383 -0.00008 -0.00031 -0.00006 -0.00036 1.13346 D62 2.78674 0.00002 0.00008 0.00018 0.00026 2.78701 D63 0.06503 0.00000 -0.00012 0.00052 0.00040 0.06543 D64 -1.75495 -0.00005 -0.00076 0.00019 -0.00057 -1.75552 D65 1.13374 -0.00002 -0.00031 -0.00136 -0.00166 1.13207 D66 3.06486 0.00002 -0.00046 -0.00094 -0.00140 3.06346 D67 -1.11539 -0.00002 -0.00079 -0.00126 -0.00205 -1.11744 D68 -0.98094 -0.00003 -0.00032 -0.00129 -0.00162 -0.98255 D69 0.95019 0.00001 -0.00048 -0.00087 -0.00135 0.94884 D70 3.05312 -0.00003 -0.00081 -0.00119 -0.00201 3.05112 D71 -3.09568 -0.00002 -0.00040 -0.00138 -0.00178 -3.09746 D72 -1.16455 0.00001 -0.00055 -0.00097 -0.00152 -1.16607 D73 0.93838 -0.00002 -0.00089 -0.00128 -0.00217 0.93621 D74 2.22419 0.00010 -0.00001 0.00171 0.00171 2.22590 D75 1.83291 0.00007 -0.00119 0.00021 -0.00097 1.83194 D76 -0.08320 -0.00002 -0.00036 0.00017 -0.00019 -0.08339 D77 -2.84097 -0.00002 -0.00218 -0.00032 -0.00250 -2.84347 D78 -0.90862 0.00009 0.00046 0.00144 0.00192 -0.90670 D79 -1.29989 0.00006 -0.00071 -0.00005 -0.00077 -1.30066 D80 3.06718 -0.00003 0.00011 -0.00009 0.00001 3.06719 D81 0.30941 -0.00003 -0.00171 -0.00059 -0.00230 0.30711 D82 0.14618 0.00002 0.00079 -0.00050 0.00030 0.14649 D83 -3.00322 0.00002 0.00037 -0.00026 0.00012 -3.00310 D84 -0.88042 -0.00007 -0.00025 0.00096 0.00070 -0.87971 D85 -2.64309 -0.00005 -0.00016 0.00010 -0.00006 -2.64315 D86 0.92734 -0.00009 0.00084 0.00026 0.00110 0.92844 D87 -0.00113 0.00000 0.00082 0.00145 0.00227 0.00114 D88 -1.76380 0.00003 0.00090 0.00060 0.00150 -1.76230 D89 1.80663 -0.00001 0.00191 0.00075 0.00267 1.80930 D90 1.75647 0.00000 -0.00027 0.00108 0.00080 1.75727 D91 -0.00620 0.00003 -0.00019 0.00022 0.00003 -0.00617 D92 -2.71896 -0.00002 0.00082 0.00038 0.00119 -2.71776 D93 -1.80169 0.00004 0.00140 0.00194 0.00333 -1.79836 D94 2.71882 0.00006 0.00149 0.00108 0.00256 2.72139 D95 0.00607 0.00002 0.00249 0.00124 0.00373 0.00980 D96 -1.83475 0.00001 0.00028 -0.00077 -0.00050 -1.83525 D97 1.29400 0.00002 0.00015 -0.00043 -0.00030 1.29370 D98 0.09348 -0.00002 0.00068 -0.00053 0.00015 0.09363 D99 -3.06095 -0.00001 0.00055 -0.00020 0.00036 -3.06059 D100 2.83854 0.00003 -0.00009 -0.00057 -0.00066 2.83788 D101 -0.31589 0.00004 -0.00022 -0.00023 -0.00045 -0.31634 D102 -0.14984 0.00000 -0.00092 0.00064 -0.00029 -0.15013 D103 3.00320 0.00000 -0.00080 0.00034 -0.00047 3.00273 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005530 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-2.258546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793043 1.683110 0.141528 2 1 0 -2.181795 2.565064 0.639824 3 1 0 -1.192665 2.031922 -0.687417 4 6 0 -2.991499 0.819237 -0.359334 5 1 0 -2.990252 0.741626 -1.438250 6 1 0 -3.917556 1.311582 -0.081827 7 6 0 -0.932130 0.949700 1.153484 8 1 0 -0.003538 1.416584 1.423869 9 6 0 -1.498756 0.041864 2.010563 10 1 0 -0.990043 -0.233925 2.913160 11 6 0 -2.570643 -0.730645 1.561794 12 1 0 -2.874513 -1.590806 2.125132 13 6 0 -3.018026 -0.558983 0.276243 14 1 0 -3.719941 -1.262662 -0.130874 15 6 0 0.610651 -1.302926 0.641838 16 6 0 -0.143278 -0.510380 -0.355324 17 6 0 -1.204937 -1.263277 -0.786570 18 6 0 -1.159983 -2.567320 -0.084754 19 8 0 -0.120096 -2.474757 0.837985 20 1 0 0.328000 0.290793 -0.874854 21 1 0 -1.719168 -1.168445 -1.714734 22 8 0 1.627120 -1.078024 1.221981 23 8 0 -1.831220 -3.545412 -0.199157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085021 0.000000 3 H 1.081329 1.739019 0.000000 4 C 1.559947 2.168374 2.194094 0.000000 5 H 2.194402 2.880438 2.336650 1.081705 0.000000 6 H 2.168289 2.259394 2.882822 1.084894 1.739145 7 C 1.517602 2.105922 2.151278 2.558639 3.316059 8 H 2.217603 2.584286 2.500038 3.530516 4.191391 9 C 2.504713 2.951611 3.366469 2.906717 3.822112 10 H 3.464358 3.797718 4.259022 3.977963 4.887464 11 C 2.906550 3.444260 3.819626 2.503994 3.368073 12 H 3.977787 4.467354 4.884998 3.463317 4.260438 13 C 2.558460 3.254404 3.312608 1.517944 2.152171 14 H 3.530540 4.196588 4.189409 2.217459 2.501769 15 C 3.865808 4.770651 4.017472 4.299001 4.633947 16 C 2.789263 3.821548 2.770343 3.143289 3.293253 17 C 3.144588 4.200601 3.296713 2.776905 2.762549 18 C 4.303269 5.283037 4.638674 3.859873 4.016337 19 O 4.535599 5.448822 4.877233 4.530885 4.874850 20 H 2.733204 3.710206 2.319285 3.400601 3.395801 21 H 3.403312 4.438137 3.402195 2.721547 2.310946 22 O 4.526451 5.302719 4.611805 5.237537 5.630993 23 O 5.239749 6.177759 5.634962 4.519078 4.610575 6 7 8 9 10 6 H 0.000000 7 C 3.251110 0.000000 8 H 4.194959 1.073951 0.000000 9 C 3.441058 1.371064 2.114176 0.000000 10 H 4.464176 2.121505 2.432151 1.072161 0.000000 11 C 2.947263 2.382226 3.349573 1.395387 2.138040 12 H 3.792422 3.342323 4.216475 2.138094 2.452212 13 C 2.106272 2.719676 3.782466 2.382660 3.342411 14 H 2.582284 3.783650 4.838102 3.349807 4.216252 15 C 5.278637 2.777820 2.895606 2.851572 2.977228 16 C 4.199943 2.242905 2.626450 2.782034 3.387687 17 C 3.805899 2.955588 3.675738 3.100593 3.846264 18 C 4.759212 3.735583 4.414158 3.363474 3.802775 19 O 5.440875 3.533531 3.936925 3.099842 3.175608 20 H 4.437978 2.477144 2.580978 3.424125 4.044949 21 H 3.694568 3.651389 4.413229 3.923170 4.777274 22 O 6.176857 3.265902 2.987118 3.412786 3.228332 23 O 5.287434 4.779543 5.531368 4.226339 4.621693 11 12 13 14 15 11 C 0.000000 12 H 1.072177 0.000000 13 C 1.371955 2.122180 0.000000 14 H 2.114013 2.431459 1.074054 0.000000 15 C 3.360722 3.798606 3.722152 4.399174 0.000000 16 C 3.100960 3.844428 2.943708 3.661806 1.480159 17 C 2.768332 3.372354 2.216505 2.599074 2.310472 18 C 2.841558 2.962565 2.759721 2.873612 2.293855 19 O 3.093703 3.166217 3.519054 3.920044 1.394866 20 H 3.922081 4.774560 3.639098 4.399154 2.218149 21 H 3.413548 4.032094 2.454071 2.553543 3.316561 22 O 4.225796 4.619883 4.768774 5.518638 1.191787 23 O 3.401559 3.211116 3.248580 2.963592 3.420344 16 17 18 19 20 16 C 0.000000 17 C 1.371112 0.000000 18 C 2.310389 1.481585 0.000000 19 O 2.298542 2.298638 1.393333 0.000000 20 H 1.064844 2.184679 3.317704 3.283728 0.000000 21 H 2.182768 1.065324 2.219544 3.283268 2.650598 22 O 2.438118 3.476944 3.419576 2.269599 2.821008 23 O 3.476343 2.438324 1.191769 2.269342 4.453680 21 22 23 21 H 0.000000 22 O 4.453101 0.000000 23 O 2.821259 4.479705 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382774 -0.775002 -0.520273 2 1 0 3.315082 -1.118396 -0.084208 3 1 0 2.346594 -1.165966 -1.527799 4 6 0 2.373955 0.784916 -0.524128 5 1 0 2.337817 1.170659 -1.534070 6 1 0 3.300319 1.140950 -0.085854 7 6 0 1.262467 -1.359444 0.320235 8 1 0 1.106449 -2.419306 0.244592 9 6 0 0.820458 -0.696296 1.435886 10 1 0 0.279655 -1.225388 2.195572 11 6 0 0.812697 0.699063 1.431655 12 1 0 0.267016 1.226782 2.188827 13 6 0 1.243060 1.360141 0.309146 14 1 0 1.078829 2.418698 0.231204 15 6 0 -1.453416 -1.149664 -0.224060 16 6 0 -0.346274 -0.685051 -1.089648 17 6 0 -0.344275 0.686045 -1.083282 18 6 0 -1.457029 1.144183 -0.219001 19 8 0 -2.000559 -0.003936 0.353517 20 1 0 0.054088 -1.323594 -1.841888 21 1 0 0.052057 1.326998 -1.836285 22 8 0 -1.866137 -2.243179 0.008838 23 8 0 -1.871355 2.236516 0.016485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366185 0.8952264 0.6727377 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7158172369 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610348141 A.U. after 10 cycles Convg = 0.5901D-08 -V/T = 2.0019 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 0.000112629 -0.000115678 0.000033789 2 1 -0.000009461 -0.000001036 -0.000014704 3 1 0.000129316 0.000160211 -0.000114221 4 6 -0.000005017 -0.000053136 -0.000055583 5 1 -0.000023937 0.000002488 0.000001741 6 1 -0.000007410 0.000010306 0.000021030 7 6 0.000353060 -0.000717799 -0.000715839 8 1 0.000029100 -0.000014048 -0.000031803 9 6 0.000067190 0.000066047 -0.000081254 10 1 0.000006555 -0.000012446 0.000006584 11 6 -0.000041977 -0.000019367 -0.000001587 12 1 0.000016951 -0.000009263 0.000002059 13 6 -0.000055919 0.000041162 -0.000011063 14 1 -0.000023127 0.000014106 -0.000015527 15 6 0.000003066 -0.000032702 -0.000047700 16 6 -0.000418940 0.000338974 0.001085553 17 6 0.000247625 -0.000167010 -0.000118048 18 6 -0.000064651 0.000037508 0.000006313 19 8 0.000059756 0.000002490 -0.000015596 20 1 -0.000261619 0.000404672 -0.000026700 21 1 -0.000101443 0.000066824 0.000079153 22 8 -0.000040017 0.000004632 0.000010863 23 8 0.000028269 -0.000006935 0.000002540 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085553 RMS 0.000212300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000813690 RMS 0.000080989 Search for a local minimum. Step number 20 out of a maximum of 138 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 15 16 17 18 19 20 DE= -3.26D-06 DEPred=-2.26D-06 R= 1.44D+00 SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0249D+00 6.7517D-02 Trust test= 1.44D+00 RLast= 2.25D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00132 0.00402 0.01217 0.01272 0.02039 Eigenvalues --- 0.02103 0.02384 0.02537 0.02717 0.02952 Eigenvalues --- 0.03180 0.03523 0.03649 0.03979 0.04185 Eigenvalues --- 0.04462 0.04844 0.05034 0.05217 0.05457 Eigenvalues --- 0.05594 0.06479 0.06885 0.07211 0.07471 Eigenvalues --- 0.08071 0.08715 0.09206 0.09979 0.10748 Eigenvalues --- 0.12399 0.14012 0.15299 0.15706 0.16486 Eigenvalues --- 0.21125 0.25025 0.25415 0.26289 0.27992 Eigenvalues --- 0.29430 0.29846 0.31653 0.32482 0.33038 Eigenvalues --- 0.33508 0.34138 0.34396 0.35069 0.35078 Eigenvalues --- 0.35112 0.35580 0.36233 0.38269 0.40755 Eigenvalues --- 0.45075 0.48895 0.51071 0.57163 1.05294 Eigenvalues --- 1.060241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.79915549D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94606 -0.94942 -0.18687 0.26442 -0.07420 Iteration 1 RMS(Cart)= 0.00124404 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05039 0.00000 -0.00003 -0.00002 -0.00004 2.05035 R2 2.04342 -0.00001 0.00006 0.00007 0.00014 2.04355 R3 2.94787 0.00008 0.00012 0.00018 0.00030 2.94817 R4 2.86785 0.00006 0.00016 -0.00023 -0.00007 2.86778 R5 5.23519 0.00003 -0.00678 0.00178 -0.00502 5.23017 R6 4.38281 -0.00026 -0.01115 -0.00080 -0.01193 4.37088 R7 2.04413 0.00000 0.00003 -0.00002 0.00001 2.04413 R8 2.05015 0.00002 0.00009 -0.00006 0.00003 2.05018 R9 2.86850 -0.00002 0.00010 -0.00009 0.00001 2.86851 R10 2.02947 0.00001 0.00002 -0.00002 0.00000 2.02948 R11 2.59094 -0.00007 -0.00048 -0.00015 -0.00063 2.59031 R12 4.23848 -0.00081 0.00000 0.00000 0.00000 4.23848 R13 2.02609 0.00001 0.00004 -0.00004 0.00000 2.02609 R14 2.63690 0.00000 0.00048 -0.00013 0.00035 2.63725 R15 2.02612 0.00000 0.00005 -0.00005 -0.00001 2.02612 R16 2.59262 -0.00005 -0.00021 -0.00007 -0.00028 2.59234 R17 2.02967 0.00001 0.00002 -0.00001 0.00001 2.02968 R18 4.18859 -0.00010 0.00000 0.00000 0.00000 4.18859 R19 2.79709 -0.00002 -0.00014 -0.00001 -0.00015 2.79694 R20 2.63592 -0.00004 0.00016 -0.00006 0.00010 2.63602 R21 2.25215 -0.00003 -0.00006 0.00002 -0.00004 2.25211 R22 2.59103 0.00001 -0.00045 -0.00005 -0.00050 2.59052 R23 2.01226 0.00015 0.00019 0.00000 0.00020 2.01246 R24 2.79979 -0.00002 0.00024 -0.00003 0.00021 2.80000 R25 2.01317 -0.00001 -0.00004 0.00000 -0.00004 2.01313 R26 2.63302 0.00001 -0.00005 0.00003 -0.00002 2.63300 R27 2.25212 -0.00001 -0.00001 -0.00004 -0.00006 2.25206 A1 1.86376 -0.00007 0.00013 -0.00009 0.00003 1.86379 A2 1.89899 -0.00002 -0.00028 0.00008 -0.00020 1.89879 A3 1.86486 0.00008 0.00041 -0.00027 0.00015 1.86500 A4 1.93806 0.00008 0.00037 0.00011 0.00048 1.93854 A5 1.93061 -0.00002 -0.00042 0.00012 -0.00030 1.93031 A6 1.96308 -0.00006 -0.00019 0.00003 -0.00016 1.96291 A7 1.39224 -0.00017 0.00152 -0.00084 0.00068 1.39293 A8 1.75568 -0.00015 0.00189 -0.00091 0.00096 1.75664 A9 1.93810 -0.00002 0.00006 0.00015 0.00021 1.93831 A10 1.89900 0.00002 -0.00053 0.00030 -0.00023 1.89877 A11 1.96254 0.00001 0.00019 -0.00010 0.00009 1.96263 A12 1.86364 0.00000 -0.00020 0.00010 -0.00010 1.86354 A13 1.93104 0.00003 0.00027 -0.00014 0.00013 1.93118 A14 1.86505 -0.00004 0.00018 -0.00031 -0.00013 1.86492 A15 2.03565 -0.00002 -0.00046 0.00024 -0.00022 2.03543 A16 2.09715 -0.00001 0.00069 -0.00013 0.00055 2.09770 A17 1.63639 0.00015 -0.00144 0.00005 -0.00139 1.63500 A18 2.08037 0.00001 0.00047 -0.00010 0.00037 2.08075 A19 1.71960 -0.00004 -0.00080 -0.00020 -0.00100 1.71860 A20 1.70604 -0.00006 0.00045 0.00011 0.00056 1.70660 A21 2.09496 -0.00003 0.00018 0.00002 0.00019 2.09515 A22 2.07486 0.00005 0.00001 -0.00004 -0.00003 2.07483 A23 2.08612 -0.00002 -0.00028 0.00001 -0.00027 2.08585 A24 2.08618 0.00000 -0.00007 -0.00011 -0.00018 2.08600 A25 2.07439 -0.00004 0.00002 0.00008 0.00010 2.07449 A26 2.09473 0.00003 0.00005 0.00000 0.00005 2.09478 A27 2.09468 0.00003 -0.00002 0.00016 0.00014 2.09481 A28 2.03484 -0.00002 -0.00011 -0.00014 -0.00025 2.03459 A29 1.64430 0.00004 -0.00042 -0.00006 -0.00048 1.64382 A30 2.07866 0.00000 0.00001 0.00007 0.00008 2.07873 A31 1.71409 -0.00014 0.00000 -0.00008 -0.00008 1.71401 A32 1.71595 0.00008 0.00073 -0.00009 0.00064 1.71659 A33 1.85222 0.00003 -0.00005 -0.00001 -0.00006 1.85215 A34 2.29338 -0.00001 0.00005 0.00007 0.00012 2.29350 A35 2.13756 -0.00002 0.00000 -0.00006 -0.00006 2.13750 A36 0.86324 0.00004 0.00091 -0.00026 0.00065 0.86389 A37 2.44195 0.00003 -0.00008 -0.00087 -0.00096 2.44099 A38 1.74458 0.00006 0.00057 0.00113 0.00169 1.74627 A39 1.64539 -0.00001 -0.00047 -0.00018 -0.00065 1.64474 A40 1.87204 0.00012 -0.00008 0.00030 0.00022 1.87227 A41 1.56488 -0.00008 -0.00097 -0.00064 -0.00161 1.56327 A42 1.88837 -0.00003 0.00016 0.00009 0.00025 1.88863 A43 2.10147 0.00009 0.00083 0.00026 0.00109 2.10257 A44 2.21728 -0.00006 -0.00030 -0.00011 -0.00041 2.21687 A45 1.88397 -0.00006 0.00025 -0.00033 -0.00008 1.88389 A46 1.64823 0.00000 0.00012 0.00076 0.00089 1.64912 A47 1.56543 0.00000 -0.00054 -0.00085 -0.00139 1.56404 A48 1.88686 0.00002 0.00003 -0.00011 -0.00009 1.88678 A49 2.21293 0.00000 0.00041 0.00008 0.00049 2.21342 A50 2.10099 0.00000 -0.00037 0.00029 -0.00008 2.10091 A51 1.85238 -0.00001 -0.00008 0.00011 0.00003 1.85241 A52 2.29135 0.00003 0.00001 0.00000 0.00001 2.29136 A53 2.13939 -0.00002 0.00007 -0.00012 -0.00004 2.13935 A54 1.93229 -0.00001 -0.00001 -0.00007 -0.00007 1.93222 D1 2.77006 -0.00006 0.00038 0.00030 0.00068 2.77074 D2 2.64893 -0.00005 0.00031 0.00100 0.00131 2.65024 D3 -1.44534 -0.00008 0.00031 0.00041 0.00072 -1.44462 D4 -1.56647 -0.00008 0.00025 0.00110 0.00135 -1.56512 D5 0.74709 -0.00011 0.00004 0.00061 0.00064 0.74773 D6 0.62596 -0.00010 -0.00003 0.00131 0.00127 0.62723 D7 2.04198 -0.00002 -0.00242 0.00187 -0.00056 2.04143 D8 -0.00429 -0.00002 -0.00189 0.00148 -0.00041 -0.00471 D9 -2.06683 0.00001 -0.00188 0.00173 -0.00015 -2.06698 D10 -0.00441 0.00003 -0.00262 0.00187 -0.00075 -0.00516 D11 -2.05068 0.00003 -0.00209 0.00148 -0.00061 -2.05129 D12 2.16997 0.00006 -0.00208 0.00173 -0.00035 2.16962 D13 -2.17859 0.00003 -0.00221 0.00161 -0.00061 -2.17920 D14 2.05832 0.00003 -0.00168 0.00122 -0.00046 2.05786 D15 -0.00421 0.00006 -0.00167 0.00147 -0.00020 -0.00441 D16 -1.22604 -0.00001 -0.00031 -0.00121 -0.00152 -1.22757 D17 1.51935 -0.00006 0.00165 -0.00119 0.00046 1.51981 D18 -2.99734 -0.00004 0.00144 -0.00106 0.00038 -2.99697 D19 0.79624 -0.00006 -0.00015 -0.00141 -0.00156 0.79469 D20 -2.74155 -0.00010 0.00181 -0.00139 0.00043 -2.74112 D21 -0.97506 -0.00009 0.00160 -0.00125 0.00034 -0.97471 D22 2.97452 0.00000 -0.00012 -0.00115 -0.00127 2.97325 D23 -0.56327 -0.00004 0.00184 -0.00113 0.00071 -0.56256 D24 1.20322 -0.00003 0.00163 -0.00100 0.00063 1.20385 D25 -0.60195 -0.00005 0.00036 -0.00052 -0.00016 -0.60211 D26 -1.12982 -0.00004 -0.00150 -0.00209 -0.00358 -1.13340 D27 1.21766 0.00006 -0.00024 -0.00105 -0.00130 1.21636 D28 0.57158 -0.00003 0.00068 -0.00114 -0.00046 0.57112 D29 -2.97983 0.00000 0.00036 -0.00089 -0.00054 -2.98037 D30 -1.20865 0.00011 0.00094 -0.00104 -0.00011 -1.20876 D31 2.74983 -0.00003 0.00110 -0.00112 -0.00002 2.74982 D32 -0.80157 0.00000 0.00078 -0.00087 -0.00009 -0.80166 D33 0.96960 0.00011 0.00136 -0.00102 0.00034 0.96994 D34 -1.51086 -0.00003 0.00111 -0.00125 -0.00014 -1.51101 D35 1.22091 0.00000 0.00079 -0.00100 -0.00022 1.22069 D36 2.99209 0.00011 0.00137 -0.00116 0.00021 2.99230 D37 -2.79242 0.00004 -0.00140 0.00015 -0.00125 -2.79367 D38 0.59893 0.00003 -0.00095 0.00020 -0.00075 0.59818 D39 -0.05708 -0.00001 0.00040 0.00025 0.00065 -0.05643 D40 -2.94891 -0.00002 0.00085 0.00030 0.00115 -2.94776 D41 1.76376 -0.00009 -0.00014 0.00006 -0.00008 1.76368 D42 -1.12808 -0.00010 0.00031 0.00011 0.00042 -1.12766 D43 0.40924 0.00001 -0.00016 0.00031 0.00015 0.40939 D44 -3.06363 0.00003 -0.00128 -0.00097 -0.00225 -3.06588 D45 -1.13407 0.00001 -0.00129 -0.00087 -0.00216 -1.13623 D46 1.11694 -0.00006 -0.00202 -0.00116 -0.00319 1.11376 D47 -1.64420 0.00000 0.00073 0.00008 0.00081 -1.64339 D48 1.16611 0.00002 -0.00039 -0.00120 -0.00159 1.16452 D49 3.09567 0.00001 -0.00040 -0.00110 -0.00150 3.09417 D50 -0.93650 -0.00006 -0.00113 -0.00139 -0.00253 -0.93903 D51 2.52343 0.00002 0.00032 0.00020 0.00053 2.52396 D52 -0.94944 0.00004 -0.00079 -0.00107 -0.00187 -0.95131 D53 0.98012 0.00002 -0.00081 -0.00098 -0.00179 0.97834 D54 -3.05205 -0.00005 -0.00154 -0.00127 -0.00281 -3.05486 D55 2.89442 -0.00002 -0.00006 0.00015 0.00010 2.89452 D56 0.00418 0.00001 -0.00004 0.00028 0.00024 0.00442 D57 0.00130 -0.00003 0.00033 0.00020 0.00053 0.00183 D58 -2.88894 -0.00001 0.00035 0.00032 0.00067 -2.88827 D59 -0.60719 -0.00001 0.00030 0.00017 0.00047 -0.60673 D60 2.95441 -0.00003 0.00066 -0.00004 0.00062 2.95503 D61 1.13346 -0.00005 -0.00020 0.00009 -0.00011 1.13335 D62 2.78701 0.00002 0.00033 0.00031 0.00064 2.78765 D63 0.06543 -0.00001 0.00069 0.00010 0.00079 0.06622 D64 -1.75552 -0.00002 -0.00017 0.00023 0.00006 -1.75546 D65 1.13207 -0.00002 -0.00062 -0.00080 -0.00141 1.13066 D66 3.06346 -0.00001 -0.00049 -0.00070 -0.00119 3.06227 D67 -1.11744 -0.00001 -0.00090 -0.00045 -0.00135 -1.11880 D68 -0.98255 -0.00003 -0.00051 -0.00093 -0.00144 -0.98399 D69 0.94884 -0.00002 -0.00038 -0.00083 -0.00121 0.94762 D70 3.05112 -0.00002 -0.00079 -0.00059 -0.00138 3.04974 D71 -3.09746 -0.00002 -0.00070 -0.00096 -0.00166 -3.09912 D72 -1.16607 -0.00001 -0.00057 -0.00087 -0.00144 -1.16751 D73 0.93621 -0.00001 -0.00099 -0.00062 -0.00160 0.93461 D74 2.22590 0.00010 0.00158 0.00101 0.00258 2.22849 D75 1.83194 0.00009 -0.00006 -0.00001 -0.00007 1.83187 D76 -0.08339 -0.00003 0.00017 -0.00029 -0.00012 -0.08351 D77 -2.84347 -0.00001 -0.00138 -0.00084 -0.00222 -2.84569 D78 -0.90670 0.00008 0.00178 0.00141 0.00319 -0.90351 D79 -1.30066 0.00007 0.00014 0.00039 0.00053 -1.30013 D80 3.06719 -0.00005 0.00037 0.00011 0.00049 3.06768 D81 0.30711 -0.00002 -0.00118 -0.00044 -0.00162 0.30550 D82 0.14649 0.00001 -0.00031 0.00007 -0.00024 0.14624 D83 -3.00310 0.00003 -0.00049 -0.00029 -0.00078 -3.00388 D84 -0.87971 -0.00006 -0.00033 0.00109 0.00076 -0.87896 D85 -2.64315 -0.00004 -0.00057 0.00040 -0.00017 -2.64332 D86 0.92844 -0.00011 -0.00064 -0.00029 -0.00093 0.92751 D87 0.00114 0.00000 0.00077 0.00110 0.00187 0.00301 D88 -1.76230 0.00001 0.00052 0.00042 0.00094 -1.76136 D89 1.80930 -0.00005 0.00046 -0.00028 0.00018 1.80948 D90 1.75727 0.00002 0.00027 0.00106 0.00133 1.75860 D91 -0.00617 0.00004 0.00003 0.00037 0.00040 -0.00577 D92 -2.71776 -0.00002 -0.00004 -0.00032 -0.00036 -2.71812 D93 -1.79836 0.00004 0.00229 0.00176 0.00405 -1.79431 D94 2.72139 0.00005 0.00204 0.00108 0.00312 2.72451 D95 0.00980 -0.00001 0.00198 0.00038 0.00236 0.01216 D96 -1.83525 0.00003 -0.00052 -0.00024 -0.00076 -1.83601 D97 1.29370 0.00003 -0.00018 -0.00030 -0.00048 1.29323 D98 0.09363 -0.00003 -0.00020 -0.00033 -0.00053 0.09310 D99 -3.06059 -0.00003 0.00013 -0.00038 -0.00025 -3.06084 D100 2.83788 0.00002 0.00007 0.00027 0.00034 2.83822 D101 -0.31634 0.00003 0.00041 0.00021 0.00062 -0.31572 D102 -0.15013 0.00001 0.00033 0.00014 0.00048 -0.14965 D103 3.00273 0.00001 0.00003 0.00019 0.00022 3.00295 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.006887 0.001800 NO RMS Displacement 0.001244 0.001200 NO Predicted change in Energy=-1.449177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791918 1.682657 0.141641 2 1 0 -2.180610 2.564961 0.639312 3 1 0 -1.190272 2.030877 -0.686728 4 6 0 -2.990738 0.819329 -0.359780 5 1 0 -2.989318 0.741669 -1.438696 6 1 0 -3.916536 1.312378 -0.082596 7 6 0 -0.932396 0.948867 1.154446 8 1 0 -0.003116 1.414663 1.424349 9 6 0 -1.499463 0.041220 2.010903 10 1 0 -0.991003 -0.235564 2.913341 11 6 0 -2.571738 -0.730757 1.561562 12 1 0 -2.876038 -1.590886 2.124713 13 6 0 -3.018616 -0.558763 0.276037 14 1 0 -3.721204 -1.261690 -0.131232 15 6 0 0.611293 -1.301667 0.640772 16 6 0 -0.144209 -0.510058 -0.355826 17 6 0 -1.205400 -1.263646 -0.786169 18 6 0 -1.159109 -2.567484 -0.083830 19 8 0 -0.118326 -2.474115 0.837802 20 1 0 0.324356 0.292991 -0.875128 21 1 0 -1.720908 -1.169432 -1.713663 22 8 0 1.627786 -1.075626 1.220389 23 8 0 -1.829827 -3.546004 -0.197313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084997 0.000000 3 H 1.081401 1.739079 0.000000 4 C 1.560105 2.168346 2.194635 0.000000 5 H 2.194696 2.880368 2.337537 1.081708 0.000000 6 H 2.168269 2.259105 2.883354 1.084910 1.739094 7 C 1.517564 2.105982 2.151085 2.558600 3.316360 8 H 2.217425 2.584752 2.499140 3.530357 4.191342 9 C 2.504794 2.952032 3.366237 2.906802 3.822307 10 H 3.464586 3.798593 4.258751 3.978072 4.887584 11 C 2.906693 3.444602 3.819670 2.503973 3.368080 12 H 3.977936 4.467784 4.884994 3.463379 4.260461 13 C 2.558674 3.254516 3.313003 1.517951 2.152276 14 H 3.530692 4.196478 4.189891 2.217308 2.501713 15 C 3.864032 4.769228 4.014192 4.298181 4.632905 16 C 2.787547 3.820074 2.767688 3.141658 3.291516 17 C 3.144128 4.200151 3.296058 2.776333 2.762145 18 C 4.302904 5.282839 4.637821 3.860248 4.016942 19 O 4.534788 5.448367 4.875265 4.531194 4.875070 20 H 2.728297 3.705432 2.312972 3.395948 3.391070 21 H 3.403176 4.437737 3.402668 2.720411 2.310147 22 O 4.523958 5.300510 4.607484 5.236273 5.629471 23 O 5.239774 6.177936 5.634728 4.519983 4.611897 6 7 8 9 10 6 H 0.000000 7 C 3.250770 0.000000 8 H 4.194782 1.073952 0.000000 9 C 3.441050 1.370733 2.114107 0.000000 10 H 4.464359 2.121326 2.432338 1.072163 0.000000 11 C 2.947226 2.382084 3.349548 1.395575 2.138047 12 H 3.792597 3.342081 4.216339 2.138149 2.451977 13 C 2.106192 2.719718 3.782363 2.382764 3.342311 14 H 2.581926 3.783779 4.838065 3.349993 4.216202 15 C 5.278042 2.777002 2.893085 2.852348 2.978002 16 C 4.198378 2.242905 2.625544 2.782449 3.388194 17 C 3.805413 2.955628 3.674945 3.100446 3.845685 18 C 4.759908 3.734896 4.412303 3.362898 3.801203 19 O 5.441604 3.532673 3.934452 3.100099 3.174986 20 H 4.433104 2.475635 2.579337 3.423284 4.045001 21 H 3.693310 3.651711 4.413102 3.922640 4.776404 22 O 6.175746 3.264575 2.983787 3.413494 3.229527 23 O 5.288799 4.778756 5.529456 4.225344 4.619395 11 12 13 14 15 11 C 0.000000 12 H 1.072174 0.000000 13 C 1.371808 2.122076 0.000000 14 H 2.113934 2.431453 1.074060 0.000000 15 C 3.362362 3.800948 3.723060 4.400923 0.000000 16 C 3.101287 3.845016 2.943440 3.662006 1.480079 17 C 2.768157 3.372143 2.216505 2.599657 2.310407 18 C 2.841901 2.962979 2.760839 2.876052 2.293832 19 O 3.095538 3.168786 3.520772 3.922975 1.394920 20 H 3.920826 4.773945 3.636774 4.397382 2.218832 21 H 3.412250 4.030518 2.452727 2.552212 3.316627 22 O 4.227450 4.622523 4.769486 5.520254 1.191767 23 O 3.401425 3.210740 3.249753 2.966440 3.420308 16 17 18 19 20 16 C 0.000000 17 C 1.370846 0.000000 18 C 2.310196 1.481694 0.000000 19 O 2.298464 2.298749 1.393324 0.000000 20 H 1.064948 2.184304 3.318002 3.284352 0.000000 21 H 2.182768 1.065302 2.219577 3.283357 2.650457 22 O 2.438090 3.476862 3.419563 2.269593 2.821920 23 O 3.476119 2.438405 1.191739 2.269283 4.453967 21 22 23 21 H 0.000000 22 O 4.453225 0.000000 23 O 2.821219 4.479703 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381487 -0.776543 -0.519934 2 1 0 3.314004 -1.119901 -0.084347 3 1 0 2.343855 -1.169172 -1.526837 4 6 0 2.373816 0.783534 -0.525605 5 1 0 2.337551 1.168339 -1.535904 6 1 0 3.300773 1.139162 -0.088216 7 6 0 1.261551 -1.358928 0.322427 8 1 0 1.103928 -2.418584 0.247212 9 6 0 0.820287 -0.694280 1.437074 10 1 0 0.278736 -1.221780 2.197337 11 6 0 0.813630 0.701266 1.431160 12 1 0 0.268467 1.230157 2.187885 13 6 0 1.244060 1.360695 0.307888 14 1 0 1.081150 2.419393 0.229001 15 6 0 -1.453076 -1.149972 -0.224267 16 6 0 -0.345765 -0.684869 -1.089239 17 6 0 -0.344201 0.685962 -1.083176 18 6 0 -1.457334 1.143851 -0.219065 19 8 0 -2.000981 -0.004407 0.353039 20 1 0 0.057406 -1.323170 -1.840331 21 1 0 0.052456 1.327279 -1.835668 22 8 0 -1.865177 -2.243643 0.008894 23 8 0 -1.871973 2.236048 0.016354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365288 0.8953132 0.6728086 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7326052334 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610350926 A.U. after 10 cycles Convg = 0.4676D-08 -V/T = 2.0019 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 0.000037637 -0.000133807 0.000054892 2 1 -0.000005835 0.000018187 -0.000008806 3 1 0.000035981 0.000149825 -0.000098963 4 6 0.000004413 0.000027663 -0.000022876 5 1 -0.000001930 -0.000000637 0.000000320 6 1 -0.000001629 0.000007416 0.000013684 7 6 0.000443568 -0.000521450 -0.000790438 8 1 0.000006376 -0.000000902 0.000030533 9 6 0.000000177 -0.000059073 -0.000032077 10 1 0.000009846 0.000014433 0.000011099 11 6 -0.000021296 -0.000022825 0.000016149 12 1 0.000003477 -0.000014882 -0.000003863 13 6 -0.000169916 0.000111715 0.000053420 14 1 0.000010557 -0.000012764 -0.000023980 15 6 -0.000038020 -0.000032770 0.000001239 16 6 -0.000336047 0.000423558 0.000919068 17 6 0.000250832 -0.000319776 -0.000141826 18 6 -0.000034069 0.000033560 -0.000015605 19 8 0.000051832 0.000041384 -0.000044753 20 1 -0.000179176 0.000223017 0.000030232 21 1 -0.000073197 0.000076834 0.000059896 22 8 0.000006945 0.000008856 -0.000005024 23 8 -0.000000527 -0.000017562 -0.000002322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919068 RMS 0.000195441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000700839 RMS 0.000069386 Search for a local minimum. Step number 21 out of a maximum of 138 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 15 16 17 18 19 20 21 DE= -2.79D-06 DEPred=-1.45D-06 R= 1.92D+00 SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0249D+00 5.6699D-02 Trust test= 1.92D+00 RLast= 1.89D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00140 0.00385 0.01198 0.01238 0.01843 Eigenvalues --- 0.02056 0.02239 0.02533 0.02710 0.02934 Eigenvalues --- 0.03103 0.03406 0.03600 0.03994 0.04181 Eigenvalues --- 0.04423 0.04770 0.05052 0.05231 0.05357 Eigenvalues --- 0.05580 0.06230 0.06853 0.07037 0.07296 Eigenvalues --- 0.08047 0.08410 0.09191 0.09982 0.10655 Eigenvalues --- 0.12497 0.13300 0.15322 0.15811 0.16626 Eigenvalues --- 0.21171 0.25007 0.25424 0.26036 0.28134 Eigenvalues --- 0.29548 0.30048 0.31664 0.32536 0.33125 Eigenvalues --- 0.33672 0.34138 0.34414 0.35068 0.35079 Eigenvalues --- 0.35110 0.35621 0.36258 0.37467 0.40458 Eigenvalues --- 0.45137 0.49412 0.51080 0.57119 1.05307 Eigenvalues --- 1.060411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.71561629D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.65887 -2.31821 0.19505 0.62021 -0.15593 Iteration 1 RMS(Cart)= 0.00171518 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Iteration 1 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05035 0.00001 -0.00001 0.00005 0.00004 2.05039 R2 2.04355 -0.00002 0.00025 0.00003 0.00028 2.04383 R3 2.94817 0.00002 0.00047 -0.00026 0.00021 2.94838 R4 2.86778 0.00004 -0.00026 0.00009 -0.00018 2.86760 R5 5.23017 0.00004 0.00170 0.00073 0.00243 5.23260 R6 4.37088 -0.00016 -0.00539 -0.00066 -0.00605 4.36483 R7 2.04413 0.00000 -0.00004 0.00007 0.00002 2.04415 R8 2.05018 0.00001 0.00000 0.00002 0.00002 2.05020 R9 2.86851 0.00001 0.00001 0.00016 0.00018 2.86869 R10 2.02948 0.00001 0.00001 0.00001 0.00002 2.02949 R11 2.59031 0.00005 -0.00043 0.00017 -0.00026 2.59005 R12 4.23848 -0.00070 0.00000 0.00000 -0.00001 4.23847 R13 2.02609 0.00001 -0.00001 0.00005 0.00004 2.02613 R14 2.63725 0.00000 0.00026 0.00010 0.00035 2.63761 R15 2.02612 0.00001 -0.00004 0.00007 0.00003 2.02615 R16 2.59234 -0.00003 -0.00011 -0.00008 -0.00019 2.59215 R17 2.02968 0.00001 0.00004 0.00000 0.00003 2.02971 R18 4.18859 0.00001 0.00000 0.00000 0.00000 4.18859 R19 2.79694 -0.00003 -0.00022 -0.00006 -0.00028 2.79666 R20 2.63602 -0.00004 -0.00002 -0.00003 -0.00005 2.63597 R21 2.25211 0.00001 0.00001 -0.00001 0.00000 2.25212 R22 2.59052 0.00006 -0.00018 -0.00015 -0.00033 2.59019 R23 2.01246 0.00005 0.00020 -0.00009 0.00012 2.01258 R24 2.80000 -0.00005 0.00000 -0.00007 -0.00006 2.79993 R25 2.01313 -0.00001 -0.00011 0.00004 -0.00007 2.01306 R26 2.63300 0.00002 0.00009 -0.00001 0.00008 2.63308 R27 2.25206 0.00001 -0.00004 0.00000 -0.00004 2.25202 A1 1.86379 -0.00005 -0.00025 -0.00011 -0.00036 1.86343 A2 1.89879 -0.00003 -0.00017 -0.00016 -0.00032 1.89846 A3 1.86500 0.00008 -0.00018 0.00026 0.00008 1.86508 A4 1.93854 0.00007 0.00053 -0.00024 0.00029 1.93883 A5 1.93031 -0.00004 0.00008 0.00028 0.00036 1.93067 A6 1.96291 -0.00003 -0.00006 -0.00002 -0.00009 1.96282 A7 1.39293 -0.00013 -0.00120 -0.00037 -0.00157 1.39136 A8 1.75664 -0.00013 -0.00121 -0.00055 -0.00179 1.75485 A9 1.93831 -0.00003 0.00039 -0.00026 0.00013 1.93844 A10 1.89877 0.00002 -0.00012 -0.00019 -0.00031 1.89845 A11 1.96263 0.00002 0.00002 0.00012 0.00014 1.96276 A12 1.86354 0.00001 0.00002 -0.00004 -0.00003 1.86351 A13 1.93118 0.00002 0.00004 0.00005 0.00009 1.93127 A14 1.86492 -0.00004 -0.00039 0.00034 -0.00005 1.86487 A15 2.03543 0.00000 0.00020 0.00007 0.00026 2.03569 A16 2.09770 -0.00003 0.00005 -0.00001 0.00004 2.09775 A17 1.63500 0.00014 -0.00026 -0.00004 -0.00031 1.63469 A18 2.08075 0.00001 0.00022 -0.00012 0.00010 2.08085 A19 1.71860 -0.00002 -0.00093 0.00041 -0.00051 1.71809 A20 1.70660 -0.00006 -0.00002 -0.00019 -0.00021 1.70639 A21 2.09515 -0.00004 0.00001 0.00000 0.00001 2.09517 A22 2.07483 0.00005 0.00005 0.00009 0.00013 2.07497 A23 2.08585 0.00000 -0.00012 0.00000 -0.00012 2.08573 A24 2.08600 0.00002 -0.00015 0.00011 -0.00004 2.08596 A25 2.07449 -0.00004 0.00006 -0.00011 -0.00005 2.07444 A26 2.09478 0.00002 -0.00003 0.00001 -0.00001 2.09476 A27 2.09481 0.00003 0.00014 0.00018 0.00032 2.09514 A28 2.03459 0.00000 -0.00034 0.00010 -0.00025 2.03434 A29 1.64382 0.00003 0.00007 -0.00016 -0.00009 1.64373 A30 2.07873 -0.00001 0.00020 -0.00008 0.00011 2.07885 A31 1.71401 -0.00012 -0.00028 -0.00010 -0.00038 1.71363 A32 1.71659 0.00005 0.00023 -0.00023 0.00001 1.71660 A33 1.85215 0.00001 -0.00014 0.00000 -0.00014 1.85201 A34 2.29350 -0.00001 0.00014 -0.00008 0.00006 2.29356 A35 2.13750 0.00001 -0.00001 0.00008 0.00008 2.13757 A36 0.86389 0.00002 -0.00024 0.00001 -0.00023 0.86366 A37 2.44099 0.00003 -0.00146 -0.00021 -0.00167 2.43932 A38 1.74627 0.00006 0.00235 0.00030 0.00264 1.74891 A39 1.64474 0.00000 -0.00019 -0.00014 -0.00033 1.64441 A40 1.87227 0.00012 0.00072 0.00019 0.00090 1.87317 A41 1.56327 -0.00008 -0.00166 -0.00072 -0.00239 1.56088 A42 1.88863 -0.00003 0.00023 -0.00001 0.00023 1.88886 A43 2.10257 0.00006 0.00121 0.00004 0.00125 2.10382 A44 2.21687 -0.00004 -0.00086 0.00026 -0.00059 2.21628 A45 1.88389 -0.00008 -0.00061 -0.00013 -0.00075 1.88314 A46 1.64912 0.00001 0.00162 0.00019 0.00183 1.65094 A47 1.56404 0.00002 -0.00218 -0.00028 -0.00245 1.56159 A48 1.88678 0.00003 -0.00004 0.00007 0.00003 1.88681 A49 2.21342 -0.00002 0.00038 -0.00006 0.00031 2.21374 A50 2.10091 0.00001 0.00033 0.00011 0.00044 2.10135 A51 1.85241 -0.00003 -0.00006 -0.00004 -0.00010 1.85231 A52 2.29136 0.00002 0.00014 -0.00003 0.00011 2.29147 A53 2.13935 0.00001 -0.00008 0.00008 0.00000 2.13935 A54 1.93222 0.00003 0.00015 -0.00001 0.00014 1.93236 D1 2.77074 -0.00006 0.00084 0.00051 0.00135 2.77209 D2 2.65024 -0.00005 0.00232 0.00045 0.00278 2.65302 D3 -1.44462 -0.00009 0.00078 0.00012 0.00090 -1.44372 D4 -1.56512 -0.00008 0.00226 0.00006 0.00233 -1.56279 D5 0.74773 -0.00010 0.00115 0.00012 0.00127 0.74900 D6 0.62723 -0.00010 0.00263 0.00006 0.00270 0.62993 D7 2.04143 -0.00001 0.00174 0.00040 0.00215 2.04358 D8 -0.00471 -0.00001 0.00157 0.00072 0.00230 -0.00241 D9 -2.06698 0.00001 0.00212 0.00036 0.00247 -2.06450 D10 -0.00516 0.00002 0.00185 0.00077 0.00262 -0.00254 D11 -2.05129 0.00002 0.00167 0.00109 0.00276 -2.04853 D12 2.16962 0.00005 0.00222 0.00073 0.00294 2.17256 D13 -2.17920 0.00004 0.00138 0.00061 0.00198 -2.17721 D14 2.05786 0.00004 0.00120 0.00093 0.00213 2.05999 D15 -0.00441 0.00006 0.00175 0.00056 0.00231 -0.00211 D16 -1.22757 0.00001 -0.00276 -0.00001 -0.00277 -1.23033 D17 1.51981 -0.00004 -0.00144 -0.00020 -0.00164 1.51817 D18 -2.99697 -0.00004 -0.00161 -0.00046 -0.00207 -2.99903 D19 0.79469 -0.00002 -0.00311 0.00015 -0.00296 0.79173 D20 -2.74112 -0.00008 -0.00179 -0.00004 -0.00183 -2.74295 D21 -0.97471 -0.00007 -0.00197 -0.00030 -0.00226 -0.97697 D22 2.97325 0.00002 -0.00240 0.00003 -0.00237 2.97088 D23 -0.56256 -0.00004 -0.00108 -0.00016 -0.00124 -0.56380 D24 1.20385 -0.00003 -0.00125 -0.00042 -0.00167 1.20218 D25 -0.60211 -0.00004 -0.00091 -0.00003 -0.00094 -0.60305 D26 -1.13340 -0.00002 -0.00469 -0.00026 -0.00493 -1.13833 D27 1.21636 0.00006 -0.00192 -0.00003 -0.00195 1.21441 D28 0.57112 -0.00002 -0.00151 -0.00059 -0.00210 0.56902 D29 -2.98037 0.00002 -0.00149 -0.00010 -0.00158 -2.98195 D30 -1.20876 0.00010 -0.00125 -0.00042 -0.00167 -1.21043 D31 2.74982 -0.00003 -0.00095 -0.00080 -0.00176 2.74806 D32 -0.80166 0.00001 -0.00093 -0.00031 -0.00124 -0.80290 D33 0.96994 0.00009 -0.00069 -0.00063 -0.00132 0.96862 D34 -1.51101 -0.00003 -0.00113 -0.00064 -0.00177 -1.51277 D35 1.22069 0.00001 -0.00110 -0.00015 -0.00125 1.21944 D36 2.99230 0.00009 -0.00087 -0.00047 -0.00133 2.99097 D37 -2.79367 0.00005 -0.00055 0.00022 -0.00033 -2.79400 D38 0.59818 0.00002 -0.00023 -0.00019 -0.00042 0.59776 D39 -0.05643 -0.00001 0.00080 0.00006 0.00086 -0.05557 D40 -2.94776 -0.00004 0.00112 -0.00035 0.00077 -2.94699 D41 1.76368 -0.00007 -0.00024 0.00039 0.00016 1.76383 D42 -1.12766 -0.00010 0.00008 -0.00002 0.00006 -1.12760 D43 0.40939 0.00001 0.00056 -0.00002 0.00055 0.40994 D44 -3.06588 0.00004 -0.00225 -0.00023 -0.00249 -3.06837 D45 -1.13623 0.00003 -0.00193 -0.00025 -0.00219 -1.13842 D46 1.11376 -0.00002 -0.00333 -0.00021 -0.00354 1.11022 D47 -1.64339 -0.00002 0.00055 -0.00014 0.00042 -1.64298 D48 1.16452 0.00001 -0.00226 -0.00035 -0.00262 1.16190 D49 3.09417 0.00000 -0.00195 -0.00037 -0.00232 3.09185 D50 -0.93903 -0.00005 -0.00334 -0.00033 -0.00367 -0.94270 D51 2.52396 0.00000 0.00056 -0.00006 0.00050 2.52446 D52 -0.95131 0.00002 -0.00225 -0.00027 -0.00254 -0.95385 D53 0.97834 0.00001 -0.00194 -0.00030 -0.00224 0.97610 D54 -3.05486 -0.00003 -0.00333 -0.00026 -0.00359 -3.05845 D55 2.89452 -0.00001 0.00021 0.00018 0.00038 2.89491 D56 0.00442 0.00000 0.00073 0.00013 0.00086 0.00528 D57 0.00183 -0.00004 0.00050 -0.00023 0.00027 0.00210 D58 -2.88827 -0.00002 0.00103 -0.00028 0.00075 -2.88753 D59 -0.60673 0.00000 0.00018 0.00030 0.00049 -0.60624 D60 2.95503 -0.00004 0.00028 -0.00025 0.00004 2.95507 D61 1.13335 -0.00003 0.00012 0.00011 0.00022 1.13358 D62 2.78765 0.00001 0.00073 0.00024 0.00097 2.78862 D63 0.06622 -0.00003 0.00083 -0.00031 0.00052 0.06674 D64 -1.75546 -0.00001 0.00067 0.00004 0.00071 -1.75475 D65 1.13066 -0.00004 -0.00184 -0.00030 -0.00213 1.12853 D66 3.06227 -0.00002 -0.00139 -0.00018 -0.00157 3.06070 D67 -1.11880 -0.00001 -0.00120 -0.00009 -0.00128 -1.12008 D68 -0.98399 -0.00005 -0.00194 -0.00044 -0.00238 -0.98637 D69 0.94762 -0.00003 -0.00150 -0.00032 -0.00182 0.94580 D70 3.04974 -0.00002 -0.00130 -0.00022 -0.00153 3.04821 D71 -3.09912 -0.00003 -0.00214 -0.00027 -0.00240 -3.10153 D72 -1.16751 -0.00001 -0.00169 -0.00015 -0.00184 -1.16935 D73 0.93461 0.00000 -0.00150 -0.00005 -0.00155 0.93306 D74 2.22849 0.00008 0.00319 0.00030 0.00347 2.23196 D75 1.83187 0.00009 0.00058 0.00014 0.00072 1.83259 D76 -0.08351 -0.00003 -0.00016 -0.00001 -0.00017 -0.08368 D77 -2.84569 0.00000 -0.00135 -0.00078 -0.00213 -2.84783 D78 -0.90351 0.00005 0.00380 -0.00010 0.00369 -0.89982 D79 -1.30013 0.00006 0.00119 -0.00025 0.00094 -1.29919 D80 3.06768 -0.00006 0.00045 -0.00041 0.00005 3.06772 D81 0.30550 -0.00002 -0.00074 -0.00118 -0.00192 0.30358 D82 0.14624 0.00001 -0.00059 -0.00003 -0.00062 0.14562 D83 -3.00388 0.00004 -0.00113 0.00032 -0.00082 -3.00470 D84 -0.87896 -0.00004 0.00187 0.00023 0.00211 -0.87685 D85 -2.64332 -0.00003 0.00030 0.00004 0.00035 -2.64298 D86 0.92751 -0.00009 -0.00139 -0.00029 -0.00168 0.92583 D87 0.00301 0.00000 0.00222 0.00031 0.00253 0.00554 D88 -1.76136 0.00000 0.00065 0.00012 0.00076 -1.76060 D89 1.80948 -0.00006 -0.00104 -0.00021 -0.00126 1.80822 D90 1.75860 0.00003 0.00237 0.00023 0.00260 1.76120 D91 -0.00577 0.00004 0.00080 0.00004 0.00084 -0.00493 D92 -2.71812 -0.00002 -0.00089 -0.00030 -0.00118 -2.71931 D93 -1.79431 0.00003 0.00426 0.00099 0.00526 -1.78904 D94 2.72451 0.00003 0.00270 0.00080 0.00350 2.72801 D95 0.01216 -0.00003 0.00100 0.00047 0.00148 0.01364 D96 -1.83601 0.00004 -0.00111 0.00000 -0.00110 -1.83712 D97 1.29323 0.00004 -0.00078 0.00002 -0.00076 1.29247 D98 0.09310 -0.00003 -0.00116 -0.00005 -0.00121 0.09189 D99 -3.06084 -0.00003 -0.00083 -0.00004 -0.00087 -3.06171 D100 2.83822 0.00001 0.00043 0.00020 0.00063 2.83885 D101 -0.31572 0.00001 0.00076 0.00022 0.00097 -0.31475 D102 -0.14965 0.00001 0.00106 0.00005 0.00112 -0.14854 D103 3.00295 0.00001 0.00077 0.00004 0.00081 3.00376 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009161 0.001800 NO RMS Displacement 0.001716 0.001200 NO Predicted change in Energy=-6.629484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791200 1.683051 0.142577 2 1 0 -2.180962 2.564403 0.641144 3 1 0 -1.189159 2.033264 -0.684858 4 6 0 -2.989376 0.819802 -0.360856 5 1 0 -2.986093 0.741758 -1.439752 6 1 0 -3.915400 1.313477 -0.085508 7 6 0 -0.932277 0.948288 1.155045 8 1 0 -0.002258 1.412732 1.424769 9 6 0 -1.499837 0.040494 2.010799 10 1 0 -0.991506 -0.237292 2.913025 11 6 0 -2.572883 -0.730551 1.561116 12 1 0 -2.877844 -1.590653 2.123984 13 6 0 -3.019187 -0.558076 0.275562 14 1 0 -3.722382 -1.260226 -0.132043 15 6 0 0.612128 -1.300721 0.639448 16 6 0 -0.145633 -0.510411 -0.356244 17 6 0 -1.206156 -1.265288 -0.785415 18 6 0 -1.158091 -2.568626 -0.082336 19 8 0 -0.115753 -2.474052 0.837476 20 1 0 0.319508 0.294703 -0.875558 21 1 0 -1.723611 -1.171322 -1.711808 22 8 0 1.628933 -1.073158 1.217925 23 8 0 -1.828272 -3.547676 -0.194190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085019 0.000000 3 H 1.081550 1.738983 0.000000 4 C 1.560214 2.168218 2.195051 0.000000 5 H 2.194895 2.881041 2.338124 1.081720 0.000000 6 H 2.168141 2.258565 2.882656 1.084921 1.739095 7 C 1.517471 2.105976 2.151372 2.558538 3.315687 8 H 2.217522 2.585955 2.498863 3.530282 4.190341 9 C 2.504624 2.951271 3.366633 2.907025 3.821914 10 H 3.464479 3.798123 4.259020 3.978345 4.887083 11 C 2.906674 3.443352 3.820702 2.504204 3.368033 12 H 3.977928 4.466425 4.886105 3.463692 4.260525 13 C 2.558962 3.253636 3.314581 1.518046 2.152432 14 H 3.530971 4.195424 4.191646 2.217244 2.502032 15 C 3.863387 4.768704 4.014209 4.297448 4.630549 16 C 2.787111 3.819925 2.768974 3.139484 3.287876 17 C 3.145814 4.201411 3.300128 2.776279 2.761262 18 C 4.304436 5.283718 4.641270 3.861686 4.017812 19 O 4.535583 5.448822 4.877047 4.532458 4.875043 20 H 2.723820 3.701928 2.309770 3.389596 3.383071 21 H 3.404520 4.438603 3.407292 2.718788 2.308193 22 O 4.522209 5.299040 4.605658 5.234943 5.626334 23 O 5.241688 6.178972 5.638804 4.522257 4.614241 6 7 8 9 10 6 H 0.000000 7 C 3.251362 0.000000 8 H 4.195649 1.073962 0.000000 9 C 3.442373 1.370594 2.114051 0.000000 10 H 4.466009 2.121226 2.432303 1.072183 0.000000 11 C 2.948181 2.382222 3.349681 1.395762 2.138157 12 H 3.793725 3.342199 4.216423 2.138307 2.452029 13 C 2.106248 2.719892 3.782409 2.382805 3.342245 14 H 2.581350 3.784021 4.838149 3.350127 4.216221 15 C 5.278078 2.776521 2.890852 2.853044 2.978536 16 C 4.196547 2.242902 2.625080 2.782132 3.387952 17 C 3.805247 2.956402 3.675061 3.100021 3.844647 18 C 4.761669 3.735075 4.411182 3.362367 3.799350 19 O 5.443766 3.532700 3.932541 3.100858 3.174578 20 H 4.426797 2.473356 2.577795 3.421359 4.044148 21 H 3.690938 3.652096 4.413446 3.921273 4.774670 22 O 6.175322 3.263434 2.980473 3.414392 3.230904 23 O 5.291383 4.778801 5.528201 4.224312 4.616666 11 12 13 14 15 11 C 0.000000 12 H 1.072193 0.000000 13 C 1.371709 2.121994 0.000000 14 H 2.113928 2.431478 1.074076 0.000000 15 C 3.364352 3.803658 3.724297 4.402819 0.000000 16 C 3.101012 3.844923 2.942577 3.661368 1.479931 17 C 2.767688 3.371202 2.216507 2.599675 2.310335 18 C 2.842727 2.963416 2.762984 2.879231 2.293955 19 O 3.098538 3.172483 3.523725 3.926972 1.394895 20 H 3.918476 4.772303 3.633069 4.394029 2.219515 21 H 3.409923 4.027579 2.450353 2.549244 3.316749 22 O 4.229707 4.625990 4.770574 5.522135 1.191769 23 O 3.401727 3.210214 3.252178 2.970513 3.420426 16 17 18 19 20 16 C 0.000000 17 C 1.370670 0.000000 18 C 2.310053 1.481661 0.000000 19 O 2.298205 2.298665 1.393365 0.000000 20 H 1.065012 2.183884 3.318305 3.284804 0.000000 21 H 2.182743 1.065267 2.219785 3.283467 2.650071 22 O 2.437987 3.476782 3.419737 2.269619 2.822819 23 O 3.475991 2.438416 1.191719 2.269300 4.454334 21 22 23 21 H 0.000000 22 O 4.453372 0.000000 23 O 2.821556 4.479908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381787 -0.777353 -0.518401 2 1 0 3.314198 -1.118948 -0.081151 3 1 0 2.345613 -1.172805 -1.524413 4 6 0 2.373506 0.782810 -0.527899 5 1 0 2.335756 1.165252 -1.539052 6 1 0 3.301078 1.139549 -0.092697 7 6 0 1.261552 -1.357956 0.324623 8 1 0 1.102644 -2.417503 0.250432 9 6 0 0.820333 -0.691491 1.438031 10 1 0 0.278171 -1.217554 2.198883 11 6 0 0.814567 0.704238 1.430307 12 1 0 0.269703 1.234428 2.186362 13 6 0 1.244895 1.361821 0.306035 14 1 0 1.082734 2.420542 0.225699 15 6 0 -1.452242 -1.151014 -0.224528 16 6 0 -0.344844 -0.684443 -1.088344 17 6 0 -0.345065 0.686215 -1.082664 18 6 0 -1.458916 1.142925 -0.218911 19 8 0 -2.002146 -0.006110 0.352128 20 1 0 0.062115 -1.321970 -1.838140 21 1 0 0.052317 1.328080 -1.834256 22 8 0 -1.862990 -2.245237 0.008441 23 8 0 -1.874586 2.234648 0.016786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2365744 0.8951003 0.6726300 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7004357249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610353183 A.U. after 10 cycles Convg = 0.5812D-08 -V/T = 2.0019 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 -0.000014760 -0.000070046 0.000012469 2 1 0.000014865 0.000005549 0.000012697 3 1 -0.000013397 0.000062074 -0.000036217 4 6 0.000017057 0.000030808 0.000013370 5 1 0.000003748 -0.000009308 0.000003241 6 1 -0.000001916 -0.000012601 -0.000002129 7 6 0.000419825 -0.000509480 -0.000722957 8 1 -0.000018206 0.000015586 0.000046842 9 6 -0.000045026 -0.000067586 0.000005383 10 1 0.000006695 0.000016529 -0.000001354 11 6 0.000022907 -0.000000107 0.000001219 12 1 -0.000002052 0.000000591 -0.000006810 13 6 -0.000274923 0.000146903 0.000138735 14 1 0.000017425 -0.000015741 -0.000012440 15 6 -0.000027270 -0.000021577 -0.000004199 16 6 -0.000319818 0.000537442 0.000650583 17 6 0.000235223 -0.000202690 -0.000145885 18 6 0.000026176 0.000026877 -0.000021907 19 8 0.000011623 0.000005011 -0.000000069 20 1 -0.000053724 0.000049017 0.000052844 21 1 -0.000008539 0.000023667 0.000012787 22 8 0.000011730 -0.000003826 -0.000003297 23 8 -0.000007641 -0.000007091 0.000007092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722957 RMS 0.000172080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000584802 RMS 0.000057402 Search for a local minimum. Step number 22 out of a maximum of 138 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 15 16 17 18 19 20 21 22 DE= -2.26D-06 DEPred=-6.63D-07 R= 3.40D+00 SS= 1.41D+00 RLast= 2.17D-02 DXNew= 5.0249D+00 6.5133D-02 Trust test= 3.40D+00 RLast= 2.17D-02 DXMaxT set to 2.99D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00126 0.00445 0.01178 0.01211 0.01664 Eigenvalues --- 0.02054 0.02195 0.02530 0.02703 0.02835 Eigenvalues --- 0.02963 0.03305 0.03630 0.03979 0.04183 Eigenvalues --- 0.04230 0.04643 0.05047 0.05065 0.05272 Eigenvalues --- 0.05590 0.05904 0.06799 0.07141 0.07310 Eigenvalues --- 0.08036 0.08115 0.09171 0.09988 0.10231 Eigenvalues --- 0.11598 0.13044 0.15326 0.15725 0.16503 Eigenvalues --- 0.21203 0.24995 0.25413 0.25883 0.28130 Eigenvalues --- 0.29611 0.30006 0.31671 0.32500 0.33003 Eigenvalues --- 0.33597 0.34140 0.34414 0.35068 0.35079 Eigenvalues --- 0.35112 0.35604 0.36231 0.38368 0.40143 Eigenvalues --- 0.45058 0.49374 0.51537 0.56732 1.05402 Eigenvalues --- 1.060341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.08220660D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60985 -0.94891 0.18843 0.26347 -0.11284 Iteration 1 RMS(Cart)= 0.00075663 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05039 0.00001 0.00004 -0.00002 0.00003 2.05042 R2 2.04383 -0.00004 0.00012 -0.00001 0.00012 2.04395 R3 2.94838 0.00001 -0.00001 0.00003 0.00002 2.94839 R4 2.86760 0.00003 -0.00011 -0.00004 -0.00014 2.86746 R5 5.23260 -0.00002 0.00363 0.00015 0.00378 5.23639 R6 4.36483 -0.00009 0.00121 -0.00017 0.00104 4.36588 R7 2.04415 0.00000 0.00002 -0.00003 -0.00001 2.04415 R8 2.05020 0.00000 -0.00001 -0.00002 -0.00002 2.05018 R9 2.86869 -0.00002 0.00009 -0.00010 -0.00001 2.86868 R10 2.02949 0.00000 0.00000 0.00000 0.00000 2.02949 R11 2.59005 0.00006 0.00010 -0.00003 0.00007 2.59012 R12 4.23847 -0.00058 0.00000 0.00000 0.00000 4.23847 R13 2.02613 0.00000 0.00002 -0.00003 -0.00001 2.02612 R14 2.63761 -0.00004 -0.00001 0.00003 0.00002 2.63763 R15 2.02615 0.00000 0.00002 -0.00004 -0.00001 2.02614 R16 2.59215 -0.00005 0.00000 -0.00005 -0.00005 2.59210 R17 2.02971 0.00000 0.00001 0.00001 0.00001 2.02972 R18 4.18859 0.00012 0.00000 0.00000 0.00000 4.18859 R19 2.79666 0.00000 -0.00010 0.00006 -0.00004 2.79663 R20 2.63597 -0.00001 -0.00009 0.00002 -0.00006 2.63590 R21 2.25212 0.00001 0.00001 0.00001 0.00002 2.25213 R22 2.59019 0.00003 -0.00004 0.00000 -0.00003 2.59016 R23 2.01258 -0.00003 0.00002 -0.00005 -0.00003 2.01255 R24 2.79993 -0.00003 -0.00011 0.00002 -0.00010 2.79984 R25 2.01306 0.00000 0.00000 -0.00005 -0.00005 2.01301 R26 2.63308 0.00000 0.00003 0.00000 0.00003 2.63311 R27 2.25202 0.00001 -0.00001 0.00001 0.00000 2.25202 A1 1.86343 -0.00004 -0.00022 0.00003 -0.00020 1.86323 A2 1.89846 -0.00003 -0.00010 0.00012 0.00002 1.89848 A3 1.86508 0.00006 -0.00003 -0.00028 -0.00030 1.86478 A4 1.93883 0.00007 -0.00004 0.00008 0.00004 1.93887 A5 1.93067 -0.00004 0.00036 0.00001 0.00037 1.93104 A6 1.96282 -0.00003 0.00000 0.00003 0.00004 1.96286 A7 1.39136 -0.00008 -0.00130 -0.00010 -0.00140 1.38997 A8 1.75485 -0.00009 -0.00153 -0.00018 -0.00171 1.75315 A9 1.93844 -0.00003 -0.00001 0.00006 0.00005 1.93849 A10 1.89845 0.00003 -0.00005 0.00011 0.00005 1.89850 A11 1.96276 0.00002 0.00003 0.00004 0.00007 1.96283 A12 1.86351 0.00000 0.00004 -0.00006 -0.00001 1.86350 A13 1.93127 0.00002 -0.00002 -0.00009 -0.00011 1.93116 A14 1.86487 -0.00004 0.00001 -0.00007 -0.00006 1.86481 A15 2.03569 0.00001 0.00026 0.00000 0.00026 2.03596 A16 2.09775 -0.00004 -0.00020 -0.00008 -0.00028 2.09747 A17 1.63469 0.00012 0.00037 -0.00001 0.00035 1.63505 A18 2.08085 0.00000 -0.00012 -0.00003 -0.00015 2.08070 A19 1.71809 -0.00003 0.00011 0.00029 0.00040 1.71849 A20 1.70639 -0.00002 -0.00031 0.00000 -0.00032 1.70608 A21 2.09517 -0.00004 -0.00005 -0.00009 -0.00014 2.09503 A22 2.07497 0.00004 0.00008 0.00002 0.00010 2.07506 A23 2.08573 0.00001 0.00003 0.00005 0.00008 2.08581 A24 2.08596 0.00001 0.00003 0.00001 0.00004 2.08600 A25 2.07444 -0.00003 -0.00006 0.00006 -0.00001 2.07443 A26 2.09476 0.00001 -0.00001 -0.00004 -0.00006 2.09471 A27 2.09514 0.00003 0.00018 -0.00003 0.00015 2.09529 A28 2.03434 0.00000 -0.00005 0.00005 0.00000 2.03434 A29 1.64373 0.00001 0.00011 -0.00009 0.00002 1.64375 A30 2.07885 -0.00001 0.00002 0.00004 0.00006 2.07891 A31 1.71363 -0.00010 -0.00021 0.00000 -0.00021 1.71342 A32 1.71660 0.00006 -0.00027 -0.00004 -0.00031 1.71629 A33 1.85201 0.00001 -0.00001 0.00001 0.00001 1.85202 A34 2.29356 0.00000 -0.00001 0.00002 0.00000 2.29356 A35 2.13757 -0.00001 0.00002 -0.00003 -0.00001 2.13756 A36 0.86366 0.00002 -0.00042 -0.00003 -0.00045 0.86322 A37 2.43932 0.00002 -0.00082 0.00018 -0.00064 2.43868 A38 1.74891 0.00004 0.00107 -0.00009 0.00098 1.74989 A39 1.64441 -0.00001 -0.00008 0.00018 0.00010 1.64451 A40 1.87317 0.00009 0.00047 0.00001 0.00048 1.87365 A41 1.56088 -0.00004 -0.00074 -0.00037 -0.00111 1.55977 A42 1.88886 -0.00003 0.00003 -0.00003 0.00000 1.88885 A43 2.10382 0.00003 0.00032 -0.00005 0.00027 2.10409 A44 2.21628 -0.00002 -0.00017 0.00017 0.00001 2.21629 A45 1.88314 -0.00006 -0.00045 0.00003 -0.00042 1.88271 A46 1.65094 0.00000 0.00078 0.00000 0.00079 1.65173 A47 1.56159 0.00004 -0.00088 0.00002 -0.00086 1.56073 A48 1.88681 0.00002 0.00001 0.00001 0.00002 1.88683 A49 2.21374 -0.00001 -0.00002 0.00002 0.00000 2.21373 A50 2.10135 0.00001 0.00033 -0.00006 0.00027 2.10162 A51 1.85231 0.00000 0.00000 0.00001 0.00001 1.85232 A52 2.29147 0.00001 0.00004 0.00001 0.00005 2.29151 A53 2.13935 0.00000 -0.00004 -0.00002 -0.00006 2.13929 A54 1.93236 0.00000 0.00003 -0.00003 0.00000 1.93235 D1 2.77209 -0.00006 0.00059 -0.00022 0.00038 2.77247 D2 2.65302 -0.00006 0.00129 -0.00033 0.00096 2.65397 D3 -1.44372 -0.00008 0.00032 -0.00001 0.00030 -1.44341 D4 -1.56279 -0.00007 0.00102 -0.00013 0.00089 -1.56191 D5 0.74900 -0.00009 0.00056 0.00009 0.00066 0.74966 D6 0.62993 -0.00009 0.00126 -0.00002 0.00124 0.63117 D7 2.04358 0.00000 0.00179 0.00031 0.00210 2.04568 D8 -0.00241 0.00000 0.00178 0.00028 0.00205 -0.00036 D9 -2.06450 0.00002 0.00178 0.00027 0.00205 -2.06245 D10 -0.00254 0.00002 0.00214 0.00016 0.00230 -0.00024 D11 -2.04853 0.00001 0.00213 0.00013 0.00226 -2.04627 D12 2.17256 0.00004 0.00214 0.00012 0.00226 2.17482 D13 -2.17721 0.00004 0.00170 0.00006 0.00176 -2.17545 D14 2.05999 0.00004 0.00168 0.00003 0.00171 2.06170 D15 -0.00211 0.00006 0.00169 0.00002 0.00171 -0.00040 D16 -1.23033 0.00002 -0.00115 0.00028 -0.00088 -1.23121 D17 1.51817 -0.00005 -0.00134 -0.00002 -0.00136 1.51682 D18 -2.99903 -0.00001 -0.00152 -0.00004 -0.00156 -3.00060 D19 0.79173 -0.00001 -0.00125 0.00015 -0.00109 0.79063 D20 -2.74295 -0.00008 -0.00143 -0.00014 -0.00157 -2.74452 D21 -0.97697 -0.00004 -0.00161 -0.00016 -0.00178 -0.97875 D22 2.97088 0.00003 -0.00102 0.00029 -0.00073 2.97015 D23 -0.56380 -0.00004 -0.00120 0.00000 -0.00121 -0.56501 D24 1.20218 0.00000 -0.00138 -0.00003 -0.00141 1.20077 D25 -0.60305 -0.00004 -0.00055 -0.00007 -0.00062 -0.60367 D26 -1.13833 0.00000 -0.00167 -0.00001 -0.00168 -1.14001 D27 1.21441 0.00005 -0.00080 0.00001 -0.00079 1.21362 D28 0.56902 -0.00002 -0.00126 -0.00009 -0.00135 0.56767 D29 -2.98195 0.00002 -0.00086 0.00006 -0.00080 -2.98275 D30 -1.21043 0.00009 -0.00112 -0.00002 -0.00114 -1.21157 D31 2.74806 -0.00003 -0.00127 -0.00005 -0.00131 2.74675 D32 -0.80290 0.00001 -0.00087 0.00011 -0.00076 -0.80367 D33 0.96862 0.00008 -0.00112 0.00002 -0.00110 0.96752 D34 -1.51277 -0.00004 -0.00122 -0.00020 -0.00141 -1.51419 D35 1.21944 0.00000 -0.00082 -0.00004 -0.00086 1.21858 D36 2.99097 0.00007 -0.00107 -0.00013 -0.00121 2.98976 D37 -2.79400 0.00005 0.00038 -0.00003 0.00034 -2.79366 D38 0.59776 0.00003 0.00009 0.00005 0.00014 0.59790 D39 -0.05557 -0.00002 0.00027 -0.00032 -0.00006 -0.05562 D40 -2.94699 -0.00005 -0.00002 -0.00024 -0.00025 -2.94725 D41 1.76383 -0.00007 0.00018 0.00001 0.00018 1.76401 D42 -1.12760 -0.00009 -0.00011 0.00009 -0.00002 -1.12761 D43 0.40994 0.00001 0.00030 0.00004 0.00034 0.41028 D44 -3.06837 0.00003 -0.00070 0.00015 -0.00055 -3.06892 D45 -1.13842 0.00002 -0.00061 0.00018 -0.00043 -1.13885 D46 1.11022 0.00001 -0.00097 0.00023 -0.00074 1.10948 D47 -1.64298 -0.00002 -0.00007 0.00000 -0.00006 -1.64304 D48 1.16190 0.00000 -0.00107 0.00011 -0.00096 1.16095 D49 3.09185 -0.00001 -0.00097 0.00014 -0.00083 3.09102 D50 -0.94270 -0.00002 -0.00133 0.00018 -0.00114 -0.94384 D51 2.52446 -0.00001 0.00011 -0.00004 0.00007 2.52453 D52 -0.95385 0.00001 -0.00088 0.00007 -0.00082 -0.95467 D53 0.97610 0.00000 -0.00079 0.00010 -0.00069 0.97541 D54 -3.05845 -0.00001 -0.00115 0.00014 -0.00101 -3.05946 D55 2.89491 -0.00002 0.00024 -0.00003 0.00021 2.89511 D56 0.00528 -0.00001 0.00044 -0.00013 0.00031 0.00559 D57 0.00210 -0.00004 -0.00004 0.00008 0.00004 0.00214 D58 -2.88753 -0.00002 0.00016 -0.00002 0.00014 -2.88738 D59 -0.60624 0.00000 0.00016 0.00014 0.00030 -0.60594 D60 2.95507 -0.00004 -0.00023 -0.00002 -0.00025 2.95481 D61 1.13358 -0.00004 0.00021 0.00002 0.00023 1.13380 D62 2.78862 0.00001 0.00035 0.00003 0.00038 2.78900 D63 0.06674 -0.00003 -0.00004 -0.00013 -0.00017 0.06657 D64 -1.75475 -0.00003 0.00040 -0.00009 0.00031 -1.75444 D65 1.12853 -0.00002 -0.00084 0.00014 -0.00070 1.12782 D66 3.06070 -0.00002 -0.00064 0.00016 -0.00047 3.06023 D67 -1.12008 -0.00001 -0.00035 0.00010 -0.00025 -1.12033 D68 -0.98637 -0.00004 -0.00102 0.00019 -0.00082 -0.98719 D69 0.94580 -0.00003 -0.00081 0.00021 -0.00060 0.94521 D70 3.04821 -0.00002 -0.00053 0.00015 -0.00037 3.04784 D71 -3.10153 -0.00001 -0.00092 0.00017 -0.00075 -3.10228 D72 -1.16935 -0.00001 -0.00071 0.00019 -0.00052 -1.16987 D73 0.93306 0.00000 -0.00042 0.00013 -0.00030 0.93276 D74 2.23196 0.00004 0.00103 -0.00007 0.00096 2.23292 D75 1.83259 0.00006 0.00038 -0.00002 0.00036 1.83296 D76 -0.08368 -0.00003 -0.00010 -0.00009 -0.00019 -0.08387 D77 -2.84783 0.00001 -0.00050 -0.00035 -0.00085 -2.84867 D78 -0.89982 0.00002 0.00090 0.00003 0.00093 -0.89890 D79 -1.29919 0.00004 0.00025 0.00008 0.00033 -1.29886 D80 3.06772 -0.00005 -0.00023 0.00001 -0.00022 3.06750 D81 0.30358 -0.00001 -0.00063 -0.00025 -0.00088 0.30270 D82 0.14562 0.00002 -0.00022 0.00014 -0.00008 0.14553 D83 -3.00470 0.00003 -0.00011 0.00005 -0.00005 -3.00475 D84 -0.87685 -0.00003 0.00113 -0.00011 0.00102 -0.87583 D85 -2.64298 -0.00001 0.00042 -0.00013 0.00029 -2.64269 D86 0.92583 -0.00004 -0.00046 -0.00004 -0.00050 0.92533 D87 0.00554 0.00000 0.00095 -0.00017 0.00079 0.00632 D88 -1.76060 0.00001 0.00025 -0.00018 0.00006 -1.76053 D89 1.80822 -0.00002 -0.00063 -0.00010 -0.00073 1.80749 D90 1.76120 0.00001 0.00106 0.00003 0.00109 1.76229 D91 -0.00493 0.00003 0.00036 0.00001 0.00037 -0.00457 D92 -2.71931 0.00000 -0.00052 0.00010 -0.00043 -2.71973 D93 -1.78904 -0.00002 0.00163 0.00024 0.00188 -1.78717 D94 2.72801 0.00000 0.00093 0.00022 0.00115 2.72916 D95 0.01364 -0.00003 0.00005 0.00031 0.00036 0.01399 D96 -1.83712 0.00005 -0.00031 0.00004 -0.00027 -1.83738 D97 1.29247 0.00004 -0.00027 -0.00010 -0.00037 1.29210 D98 0.09189 -0.00002 -0.00049 0.00008 -0.00042 0.09147 D99 -3.06171 -0.00003 -0.00046 -0.00006 -0.00052 -3.06224 D100 2.83885 0.00000 0.00023 0.00002 0.00024 2.83909 D101 -0.31475 -0.00001 0.00026 -0.00012 0.00014 -0.31461 D102 -0.14854 0.00000 0.00043 -0.00013 0.00030 -0.14824 D103 3.00376 0.00001 0.00040 -0.00001 0.00039 3.00416 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003922 0.001800 NO RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-2.164604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791207 1.683454 0.143126 2 1 0 -2.181583 2.563923 0.642803 3 1 0 -1.189467 2.035339 -0.683899 4 6 0 -2.988771 0.819975 -0.361389 5 1 0 -2.984274 0.741507 -1.440246 6 1 0 -3.915152 1.313647 -0.087286 7 6 0 -0.932045 0.948293 1.154989 8 1 0 -0.001989 1.412506 1.424983 9 6 0 -1.499775 0.040399 2.010584 10 1 0 -0.991400 -0.237536 2.912734 11 6 0 -2.573093 -0.730303 1.560924 12 1 0 -2.878318 -1.590339 2.123735 13 6 0 -3.019325 -0.557713 0.275389 14 1 0 -3.722584 -1.259740 -0.132338 15 6 0 0.612362 -1.300749 0.638942 16 6 0 -0.146186 -0.510756 -0.356373 17 6 0 -1.206502 -1.266117 -0.785148 18 6 0 -1.157822 -2.569246 -0.081832 19 8 0 -0.114968 -2.474312 0.837380 20 1 0 0.317919 0.295036 -0.875525 21 1 0 -1.724602 -1.172113 -1.711144 22 8 0 1.629404 -1.072815 1.216875 23 8 0 -1.827934 -3.548423 -0.192980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085033 0.000000 3 H 1.081613 1.738918 0.000000 4 C 1.560222 2.168251 2.195136 0.000000 5 H 2.194935 2.881772 2.338246 1.081716 0.000000 6 H 2.168177 2.258646 2.882039 1.084908 1.739074 7 C 1.517395 2.105693 2.151615 2.558514 3.315064 8 H 2.217627 2.586155 2.499081 3.530310 4.189725 9 C 2.504388 2.950231 3.366945 2.907079 3.821455 10 H 3.464191 3.797011 4.259221 3.978405 4.886564 11 C 2.906496 3.442114 3.821312 2.504284 3.367835 12 H 3.977731 4.465030 4.886775 3.463763 4.260363 13 C 2.559022 3.252909 3.315499 1.518039 2.152348 14 H 3.531074 4.194750 4.192666 2.217241 2.502141 15 C 3.863734 4.768840 4.015717 4.297243 4.629214 16 C 2.787499 3.820320 2.770976 3.138656 3.285983 17 C 3.146989 4.202266 3.303053 2.776299 2.760467 18 C 4.305489 5.284185 4.643887 3.862298 4.017748 19 O 4.536384 5.449089 4.879118 4.533003 4.874627 20 H 2.722823 3.701443 2.310322 3.387344 3.379752 21 H 3.405439 4.439354 3.410184 2.718157 2.306968 22 O 4.522227 5.298966 4.606473 5.234607 5.624774 23 O 5.242790 6.179351 5.641546 4.523141 4.614790 6 7 8 9 10 6 H 0.000000 7 C 3.252024 0.000000 8 H 4.196377 1.073962 0.000000 9 C 3.443293 1.370632 2.113994 0.000000 10 H 4.467060 2.121174 2.432072 1.072179 0.000000 11 C 2.948805 2.382332 3.349729 1.395774 2.138215 12 H 3.794309 3.342319 4.216468 2.138338 2.452153 13 C 2.106188 2.720016 3.782545 2.382787 3.342243 14 H 2.580975 3.784141 4.838282 3.350127 4.216246 15 C 5.278339 2.776632 2.890855 2.853279 2.978691 16 C 4.195945 2.242902 2.625444 2.781809 3.387639 17 C 3.805126 2.956868 3.675670 3.099856 3.844292 18 C 4.762327 3.735475 4.411438 3.362348 3.798946 19 O 5.444726 3.533088 3.932607 3.101268 3.174648 20 H 4.424679 2.472274 2.577483 3.420304 4.043372 21 H 3.689774 3.652258 4.413949 3.920713 4.774020 22 O 6.175609 3.263391 2.980197 3.414818 3.231445 23 O 5.292199 4.779130 5.528354 4.224100 4.615975 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 C 1.371682 2.121930 0.000000 14 H 2.113946 2.431450 1.074083 0.000000 15 C 3.364904 3.804381 3.724704 4.403216 0.000000 16 C 3.100662 3.844604 2.942151 3.660845 1.479911 17 C 2.767440 3.370710 2.216507 2.599398 2.310303 18 C 2.843124 2.963594 2.763886 2.880167 2.293938 19 O 3.099590 3.173676 3.524837 3.928158 1.394860 20 H 3.917340 4.771386 3.631664 4.392643 2.219648 21 H 3.409041 4.026447 2.449512 2.547987 3.316753 22 O 4.230445 4.627070 4.770996 5.522598 1.191778 23 O 3.401947 3.210073 3.253172 2.971774 3.420406 16 17 18 19 20 16 C 0.000000 17 C 1.370653 0.000000 18 C 2.310013 1.481610 0.000000 19 O 2.298167 2.298647 1.393380 0.000000 20 H 1.064994 2.183856 3.318414 3.284923 0.000000 21 H 2.182703 1.065239 2.219883 3.283538 2.650034 22 O 2.437979 3.476755 3.419733 2.269591 2.822968 23 O 3.475974 2.438393 1.191718 2.269275 4.454518 21 22 23 21 H 0.000000 22 O 4.453371 0.000000 23 O 2.821763 4.479901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382484 -0.777200 -0.517585 2 1 0 3.314585 -1.117763 -0.078835 3 1 0 2.347973 -1.173836 -1.523256 4 6 0 2.373244 0.782954 -0.528794 5 1 0 2.334358 1.164309 -1.540311 6 1 0 3.300940 1.140786 -0.094785 7 6 0 1.261953 -1.357600 0.325050 8 1 0 1.103134 -2.417206 0.251516 9 6 0 0.820542 -0.690629 1.438126 10 1 0 0.278372 -1.216506 2.199094 11 6 0 0.814812 0.705110 1.429947 12 1 0 0.269988 1.235597 2.185811 13 6 0 1.245023 1.362292 0.305429 14 1 0 1.082700 2.420958 0.224596 15 6 0 -1.451907 -1.151473 -0.224644 16 6 0 -0.344447 -0.684228 -1.087982 17 6 0 -0.345587 0.686413 -1.082392 18 6 0 -1.459772 1.142444 -0.218797 19 8 0 -2.002666 -0.006951 0.351872 20 1 0 0.063853 -1.321528 -1.837216 21 1 0 0.052013 1.328477 -1.833658 22 8 0 -1.862161 -2.245946 0.008065 23 8 0 -1.875921 2.233924 0.017175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366684 0.8949334 0.6725010 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6784536653 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610353564 A.U. after 10 cycles Convg = 0.2603D-08 -V/T = 2.0019 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 -0.000017447 -0.000013572 -0.000011956 2 1 -0.000001422 0.000003109 -0.000000202 3 1 -0.000012582 0.000011077 -0.000008197 4 6 0.000013055 0.000011204 0.000006092 5 1 0.000003282 0.000001969 -0.000003752 6 1 -0.000002260 0.000003534 -0.000003166 7 6 0.000352045 -0.000591405 -0.000629258 8 1 -0.000009919 0.000014242 0.000015547 9 6 -0.000013485 -0.000020447 0.000000584 10 1 0.000000489 -0.000000240 0.000002916 11 6 0.000011308 0.000001356 -0.000000672 12 1 -0.000001251 -0.000002263 0.000001974 13 6 -0.000269520 0.000116351 0.000167542 14 1 0.000004548 -0.000002770 0.000000181 15 6 0.000008458 0.000001313 0.000004808 16 6 -0.000318836 0.000555730 0.000597350 17 6 0.000254519 -0.000092106 -0.000137639 18 6 0.000011859 0.000003842 0.000006516 19 8 -0.000006170 0.000000067 -0.000005268 20 1 -0.000005929 0.000008899 0.000019241 21 1 0.000005985 -0.000007858 -0.000013200 22 8 -0.000000817 -0.000001474 -0.000005496 23 8 -0.000005911 -0.000000556 -0.000003945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629258 RMS 0.000163625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000561487 RMS 0.000055181 Search for a local minimum. Step number 23 out of a maximum of 138 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 15 16 17 18 19 20 21 22 23 DE= -3.81D-07 DEPred=-2.16D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 1.10D-02 DXMaxT set to 2.99D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00120 0.00395 0.01152 0.01230 0.01802 Eigenvalues --- 0.02050 0.02123 0.02527 0.02645 0.02749 Eigenvalues --- 0.02919 0.03213 0.03519 0.03871 0.03979 Eigenvalues --- 0.04218 0.04574 0.04999 0.05060 0.05265 Eigenvalues --- 0.05562 0.05805 0.06810 0.07160 0.07376 Eigenvalues --- 0.07964 0.08057 0.09213 0.09725 0.10023 Eigenvalues --- 0.11334 0.13081 0.15305 0.15629 0.16476 Eigenvalues --- 0.21129 0.25017 0.25422 0.26054 0.28170 Eigenvalues --- 0.29737 0.30009 0.31669 0.32511 0.33008 Eigenvalues --- 0.33546 0.34144 0.34437 0.35071 0.35080 Eigenvalues --- 0.35119 0.35644 0.36269 0.38503 0.40173 Eigenvalues --- 0.45033 0.49323 0.51165 0.56802 1.05416 Eigenvalues --- 1.060391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.56727771D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19622 -0.18975 -0.11072 0.15190 -0.04766 Iteration 1 RMS(Cart)= 0.00011122 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05042 0.00000 0.00001 0.00000 0.00001 2.05043 R2 2.04395 -0.00005 0.00001 0.00001 0.00001 2.04396 R3 2.94839 -0.00001 -0.00002 -0.00006 -0.00008 2.94831 R4 2.86746 0.00006 -0.00002 0.00007 0.00005 2.86751 R5 5.23639 -0.00005 0.00084 0.00000 0.00083 5.23722 R6 4.36588 -0.00007 0.00074 -0.00012 0.00062 4.36649 R7 2.04415 0.00000 0.00000 0.00001 0.00001 2.04416 R8 2.05018 0.00000 -0.00001 0.00001 0.00001 2.05019 R9 2.86868 -0.00001 0.00000 0.00001 0.00001 2.86868 R10 2.02949 0.00000 0.00000 0.00000 0.00000 2.02950 R11 2.59012 0.00003 0.00005 0.00000 0.00005 2.59017 R12 4.23847 -0.00056 0.00000 0.00000 0.00000 4.23847 R13 2.02612 0.00000 0.00000 0.00001 0.00001 2.02613 R14 2.63763 -0.00004 -0.00001 -0.00004 -0.00005 2.63758 R15 2.02614 0.00000 0.00000 0.00001 0.00001 2.02614 R16 2.59210 -0.00004 0.00000 0.00000 0.00000 2.59210 R17 2.02972 0.00000 0.00000 -0.00001 0.00000 2.02972 R18 4.18859 0.00015 0.00000 0.00000 0.00000 4.18859 R19 2.79663 0.00000 0.00000 0.00000 0.00001 2.79663 R20 2.63590 0.00001 -0.00001 0.00000 -0.00001 2.63590 R21 2.25213 0.00000 0.00001 -0.00001 0.00000 2.25213 R22 2.59016 0.00000 0.00003 -0.00004 -0.00001 2.59015 R23 2.01255 -0.00002 -0.00004 0.00001 -0.00002 2.01252 R24 2.79984 -0.00001 -0.00002 0.00000 -0.00003 2.79981 R25 2.01301 0.00001 -0.00001 0.00003 0.00002 2.01303 R26 2.63311 0.00000 0.00000 -0.00001 -0.00001 2.63310 R27 2.25202 0.00000 0.00001 0.00000 0.00000 2.25202 A1 1.86323 -0.00003 -0.00003 -0.00002 -0.00005 1.86319 A2 1.89848 -0.00004 0.00002 -0.00004 -0.00002 1.89846 A3 1.86478 0.00007 -0.00006 0.00003 -0.00002 1.86475 A4 1.93887 0.00008 -0.00003 -0.00002 -0.00005 1.93882 A5 1.93104 -0.00005 0.00007 0.00004 0.00011 1.93115 A6 1.96286 -0.00003 0.00002 0.00001 0.00003 1.96289 A7 1.38997 -0.00007 -0.00026 0.00001 -0.00025 1.38972 A8 1.75315 -0.00007 -0.00032 -0.00003 -0.00035 1.75280 A9 1.93849 -0.00003 -0.00001 -0.00002 -0.00004 1.93845 A10 1.89850 0.00002 0.00003 -0.00001 0.00002 1.89852 A11 1.96283 0.00001 0.00001 -0.00002 -0.00001 1.96282 A12 1.86350 0.00000 0.00000 -0.00001 -0.00001 1.86349 A13 1.93116 0.00003 -0.00003 0.00003 0.00000 1.93116 A14 1.86481 -0.00003 0.00001 0.00003 0.00005 1.86486 A15 2.03596 0.00000 0.00006 -0.00005 0.00001 2.03596 A16 2.09747 -0.00003 -0.00008 0.00003 -0.00006 2.09741 A17 1.63505 0.00011 0.00012 -0.00001 0.00011 1.63515 A18 2.08070 0.00000 -0.00005 -0.00001 -0.00006 2.08064 A19 1.71849 -0.00004 0.00014 0.00012 0.00026 1.71875 A20 1.70608 0.00000 -0.00006 -0.00003 -0.00009 1.70599 A21 2.09503 -0.00002 -0.00004 0.00003 -0.00001 2.09502 A22 2.07506 0.00003 0.00001 0.00000 0.00001 2.07507 A23 2.08581 0.00000 0.00004 -0.00002 0.00002 2.08583 A24 2.08600 0.00000 0.00003 -0.00002 0.00001 2.08601 A25 2.07443 -0.00003 -0.00001 0.00000 -0.00001 2.07442 A26 2.09471 0.00002 -0.00002 0.00002 0.00001 2.09471 A27 2.09529 0.00004 0.00002 0.00005 0.00007 2.09536 A28 2.03434 -0.00001 0.00002 -0.00001 0.00001 2.03435 A29 1.64375 -0.00001 0.00002 -0.00003 -0.00001 1.64374 A30 2.07891 -0.00001 0.00000 -0.00002 -0.00002 2.07889 A31 1.71342 -0.00009 -0.00003 -0.00001 -0.00004 1.71338 A32 1.71629 0.00007 -0.00009 0.00000 -0.00009 1.71620 A33 1.85202 0.00000 0.00000 -0.00001 -0.00002 1.85200 A34 2.29356 0.00000 -0.00001 0.00001 0.00000 2.29356 A35 2.13756 0.00000 0.00001 0.00000 0.00001 2.13758 A36 0.86322 0.00002 -0.00010 0.00003 -0.00008 0.86314 A37 2.43868 0.00001 -0.00009 0.00013 0.00004 2.43872 A38 1.74989 0.00003 0.00010 -0.00013 -0.00003 1.74987 A39 1.64451 -0.00002 0.00002 0.00007 0.00010 1.64461 A40 1.87365 0.00007 0.00006 -0.00003 0.00003 1.87368 A41 1.55977 -0.00001 -0.00010 -0.00013 -0.00023 1.55954 A42 1.88885 -0.00001 -0.00001 0.00003 0.00001 1.88886 A43 2.10409 0.00001 -0.00003 -0.00001 -0.00004 2.10405 A44 2.21629 -0.00002 0.00005 0.00003 0.00008 2.21637 A45 1.88271 -0.00005 -0.00006 0.00002 -0.00003 1.88268 A46 1.65173 -0.00001 0.00010 -0.00004 0.00006 1.65179 A47 1.56073 0.00004 -0.00004 0.00006 0.00002 1.56075 A48 1.88683 0.00002 0.00001 -0.00002 -0.00001 1.88681 A49 2.21373 -0.00001 -0.00004 0.00003 -0.00001 2.21373 A50 2.10162 0.00000 0.00003 -0.00003 0.00000 2.10162 A51 1.85232 -0.00001 -0.00001 0.00002 0.00001 1.85234 A52 2.29151 0.00000 0.00000 -0.00003 -0.00003 2.29148 A53 2.13929 0.00001 0.00000 0.00001 0.00001 2.13930 A54 1.93235 0.00000 0.00001 -0.00001 0.00000 1.93235 D1 2.77247 -0.00006 0.00003 0.00001 0.00005 2.77251 D2 2.65397 -0.00005 0.00010 -0.00008 0.00002 2.65400 D3 -1.44341 -0.00008 0.00003 -0.00006 -0.00003 -1.44344 D4 -1.56191 -0.00007 0.00009 -0.00015 -0.00005 -1.56196 D5 0.74966 -0.00010 0.00008 -0.00003 0.00005 0.74970 D6 0.63117 -0.00009 0.00015 -0.00013 0.00002 0.63119 D7 2.04568 -0.00001 0.00043 -0.00010 0.00032 2.04600 D8 -0.00036 0.00000 0.00042 -0.00007 0.00035 -0.00001 D9 -2.06245 0.00002 0.00038 -0.00009 0.00029 -2.06216 D10 -0.00024 0.00001 0.00046 -0.00004 0.00042 0.00018 D11 -2.04627 0.00002 0.00046 -0.00001 0.00044 -2.04583 D12 2.17482 0.00003 0.00042 -0.00003 0.00038 2.17520 D13 -2.17545 0.00004 0.00038 -0.00008 0.00030 -2.17515 D14 2.06170 0.00004 0.00037 -0.00005 0.00032 2.06202 D15 -0.00040 0.00006 0.00033 -0.00007 0.00026 -0.00013 D16 -1.23121 0.00001 -0.00005 0.00016 0.00011 -1.23110 D17 1.51682 -0.00006 -0.00027 0.00008 -0.00019 1.51663 D18 -3.00060 0.00000 -0.00028 0.00004 -0.00024 -3.00084 D19 0.79063 -0.00002 -0.00008 0.00017 0.00010 0.79073 D20 -2.74452 -0.00008 -0.00030 0.00009 -0.00020 -2.74473 D21 -0.97875 -0.00002 -0.00031 0.00006 -0.00025 -0.97900 D22 2.97015 0.00002 -0.00005 0.00018 0.00013 2.97028 D23 -0.56501 -0.00004 -0.00027 0.00010 -0.00017 -0.56517 D24 1.20077 0.00002 -0.00028 0.00006 -0.00022 1.20055 D25 -0.60367 -0.00003 -0.00010 0.00004 -0.00006 -0.60373 D26 -1.14001 0.00000 -0.00013 0.00010 -0.00003 -1.14004 D27 1.21362 0.00004 -0.00010 0.00010 0.00000 1.21362 D28 0.56767 -0.00002 -0.00023 0.00001 -0.00021 0.56745 D29 -2.98275 0.00001 -0.00012 0.00005 -0.00007 -2.98282 D30 -1.21157 0.00008 -0.00021 0.00003 -0.00018 -1.21174 D31 2.74675 -0.00003 -0.00027 -0.00001 -0.00027 2.74648 D32 -0.80367 0.00000 -0.00015 0.00003 -0.00012 -0.80379 D33 0.96752 0.00007 -0.00024 0.00001 -0.00023 0.96728 D34 -1.51419 -0.00003 -0.00028 0.00002 -0.00026 -1.51445 D35 1.21858 0.00000 -0.00016 0.00005 -0.00011 1.21847 D36 2.98976 0.00007 -0.00025 0.00003 -0.00022 2.98954 D37 -2.79366 0.00004 0.00014 -0.00003 0.00012 -2.79354 D38 0.59790 0.00002 0.00007 -0.00006 0.00002 0.59792 D39 -0.05562 -0.00002 -0.00006 -0.00012 -0.00017 -0.05580 D40 -2.94725 -0.00004 -0.00013 -0.00015 -0.00028 -2.94752 D41 1.76401 -0.00008 0.00006 0.00000 0.00006 1.76407 D42 -1.12761 -0.00010 -0.00001 -0.00003 -0.00004 -1.12766 D43 0.41028 0.00000 0.00005 -0.00003 0.00002 0.41029 D44 -3.06892 0.00002 -0.00001 0.00006 0.00005 -3.06887 D45 -1.13885 0.00001 0.00000 0.00011 0.00010 -1.13874 D46 1.10948 0.00001 0.00003 0.00008 0.00011 1.10958 D47 -1.64304 -0.00002 -0.00005 0.00000 -0.00005 -1.64309 D48 1.16095 0.00000 -0.00011 0.00009 -0.00002 1.16093 D49 3.09102 0.00000 -0.00010 0.00014 0.00004 3.09106 D50 -0.94384 -0.00001 -0.00007 0.00011 0.00004 -0.94380 D51 2.52453 -0.00001 -0.00002 -0.00001 -0.00003 2.52450 D52 -0.95467 0.00001 -0.00008 0.00008 0.00000 -0.95467 D53 0.97541 0.00001 -0.00007 0.00013 0.00005 0.97546 D54 -3.05946 0.00000 -0.00004 0.00010 0.00006 -3.05940 D55 2.89511 -0.00002 0.00004 0.00000 0.00003 2.89515 D56 0.00559 -0.00001 0.00004 -0.00003 0.00001 0.00560 D57 0.00214 -0.00004 -0.00002 -0.00004 -0.00006 0.00208 D58 -2.88738 -0.00002 -0.00002 -0.00006 -0.00009 -2.88747 D59 -0.60594 0.00000 0.00004 0.00003 0.00007 -0.60587 D60 2.95481 -0.00004 -0.00009 0.00000 -0.00009 2.95473 D61 1.13380 -0.00006 0.00004 0.00001 0.00005 1.13385 D62 2.78900 0.00001 0.00003 0.00002 0.00005 2.78904 D63 0.06657 -0.00002 -0.00009 -0.00002 -0.00011 0.06646 D64 -1.75444 -0.00004 0.00003 -0.00001 0.00003 -1.75442 D65 1.12782 -0.00001 -0.00008 0.00014 0.00006 1.12788 D66 3.06023 -0.00001 -0.00005 0.00010 0.00006 3.06029 D67 -1.12033 0.00000 -0.00001 0.00008 0.00007 -1.12026 D68 -0.98719 -0.00003 -0.00010 0.00010 -0.00001 -0.98720 D69 0.94521 -0.00003 -0.00007 0.00006 0.00000 0.94520 D70 3.04784 -0.00002 -0.00003 0.00004 0.00000 3.04784 D71 -3.10228 -0.00001 -0.00007 0.00012 0.00004 -3.10223 D72 -1.16987 -0.00001 -0.00004 0.00009 0.00005 -1.16983 D73 0.93276 0.00000 0.00000 0.00006 0.00005 0.93281 D74 2.23292 0.00003 0.00002 -0.00003 0.00000 2.23291 D75 1.83296 0.00004 0.00004 0.00001 0.00004 1.83300 D76 -0.08387 -0.00002 -0.00003 0.00000 -0.00003 -0.08390 D77 -2.84867 0.00002 -0.00007 -0.00010 -0.00017 -2.84884 D78 -0.89890 0.00002 -0.00004 -0.00004 -0.00008 -0.89897 D79 -1.29886 0.00003 -0.00002 -0.00001 -0.00003 -1.29889 D80 3.06750 -0.00004 -0.00009 -0.00001 -0.00010 3.06740 D81 0.30270 0.00001 -0.00013 -0.00012 -0.00024 0.30246 D82 0.14553 0.00002 0.00002 -0.00001 0.00001 0.14554 D83 -3.00475 0.00003 0.00007 0.00000 0.00007 -3.00468 D84 -0.87583 -0.00003 0.00017 -0.00012 0.00005 -0.87578 D85 -2.64269 0.00000 0.00007 -0.00008 0.00000 -2.64269 D86 0.92533 -0.00002 0.00004 0.00000 0.00004 0.92537 D87 0.00632 0.00000 0.00008 -0.00012 -0.00004 0.00628 D88 -1.76053 0.00003 -0.00001 -0.00008 -0.00009 -1.76062 D89 1.80749 0.00001 -0.00004 -0.00001 -0.00005 1.80744 D90 1.76229 0.00000 0.00013 -0.00004 0.00009 1.76237 D91 -0.00457 0.00002 0.00004 0.00000 0.00004 -0.00453 D92 -2.71973 0.00001 0.00000 0.00008 0.00008 -2.71965 D93 -1.78717 -0.00004 0.00014 0.00007 0.00020 -1.78696 D94 2.72916 -0.00001 0.00005 0.00011 0.00016 2.72932 D95 0.01399 -0.00003 0.00001 0.00018 0.00020 0.01419 D96 -1.83738 0.00004 0.00000 -0.00001 -0.00002 -1.83740 D97 1.29210 0.00003 -0.00004 0.00001 -0.00003 1.29207 D98 0.09147 -0.00002 -0.00003 -0.00001 -0.00003 0.09144 D99 -3.06224 -0.00002 -0.00007 0.00002 -0.00005 -3.06228 D100 2.83909 0.00000 -0.00001 -0.00006 -0.00007 2.83902 D101 -0.31461 -0.00001 -0.00005 -0.00003 -0.00009 -0.31470 D102 -0.14824 0.00000 0.00000 0.00001 0.00001 -0.14822 D103 3.00416 0.00001 0.00004 -0.00001 0.00003 3.00418 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000587 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-1.766404D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0816 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.5602 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5174 -DE/DX = 0.0001 ! ! R5 R(3,16) 2.771 -DE/DX = 0.0 ! ! R6 R(3,20) 2.3103 -DE/DX = -0.0001 ! ! R7 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,13) 1.518 -DE/DX = 0.0 ! ! R10 R(7,8) 1.074 -DE/DX = 0.0 ! ! R11 R(7,9) 1.3706 -DE/DX = 0.0 ! ! R12 R(7,16) 2.2429 -DE/DX = -0.0006 ! ! R13 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3958 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0722 -DE/DX = 0.0 ! ! R16 R(11,13) 1.3717 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0741 -DE/DX = 0.0 ! ! R18 R(13,17) 2.2165 -DE/DX = 0.0002 ! ! R19 R(15,16) 1.4799 -DE/DX = 0.0 ! ! R20 R(15,19) 1.3949 -DE/DX = 0.0 ! ! R21 R(15,22) 1.1918 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3707 -DE/DX = 0.0 ! ! R23 R(16,20) 1.065 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4816 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0652 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3934 -DE/DX = 0.0 ! ! R27 R(18,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.7553 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.775 -DE/DX = 0.0 ! ! A3 A(2,1,7) 106.844 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 111.0893 -DE/DX = 0.0001 ! ! A5 A(3,1,7) 110.6403 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.4637 -DE/DX = 0.0 ! ! A7 A(1,3,16) 79.6392 -DE/DX = -0.0001 ! ! A8 A(1,3,20) 100.4478 -DE/DX = -0.0001 ! ! A9 A(1,4,5) 111.0671 -DE/DX = 0.0 ! ! A10 A(1,4,6) 108.7763 -DE/DX = 0.0 ! ! A11 A(1,4,13) 112.4621 -DE/DX = 0.0 ! ! A12 A(5,4,6) 106.7707 -DE/DX = 0.0 ! ! A13 A(5,4,13) 110.6474 -DE/DX = 0.0 ! ! A14 A(6,4,13) 106.8459 -DE/DX = 0.0 ! ! A15 A(1,7,8) 116.6517 -DE/DX = 0.0 ! ! A16 A(1,7,9) 120.1759 -DE/DX = 0.0 ! ! A17 A(1,7,16) 93.6814 -DE/DX = 0.0001 ! ! A18 A(8,7,9) 119.2151 -DE/DX = 0.0 ! ! A19 A(8,7,16) 98.4624 -DE/DX = 0.0 ! ! A20 A(9,7,16) 97.751 -DE/DX = 0.0 ! ! A21 A(7,9,10) 120.0364 -DE/DX = 0.0 ! ! A22 A(7,9,11) 118.8924 -DE/DX = 0.0 ! ! A23 A(10,9,11) 119.508 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.5191 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8561 -DE/DX = 0.0 ! ! A26 A(12,11,13) 120.0179 -DE/DX = 0.0 ! ! A27 A(4,13,11) 120.0511 -DE/DX = 0.0 ! ! A28 A(4,13,14) 116.559 -DE/DX = 0.0 ! ! A29 A(4,13,17) 94.1798 -DE/DX = 0.0 ! ! A30 A(11,13,14) 119.1126 -DE/DX = 0.0 ! ! A31 A(11,13,17) 98.1717 -DE/DX = -0.0001 ! ! A32 A(14,13,17) 98.3361 -DE/DX = 0.0001 ! ! A33 A(16,15,19) 106.1129 -DE/DX = 0.0 ! ! A34 A(16,15,22) 131.4113 -DE/DX = 0.0 ! ! A35 A(19,15,22) 122.4734 -DE/DX = 0.0 ! ! A36 A(3,16,7) 49.4588 -DE/DX = 0.0 ! ! A37 A(3,16,15) 139.7264 -DE/DX = 0.0 ! ! A38 A(3,16,17) 100.2614 -DE/DX = 0.0 ! ! A39 A(7,16,15) 94.2237 -DE/DX = 0.0 ! ! A40 A(7,16,17) 107.3524 -DE/DX = 0.0001 ! ! A41 A(7,16,20) 89.3681 -DE/DX = 0.0 ! ! A42 A(15,16,17) 108.2233 -DE/DX = 0.0 ! ! A43 A(15,16,20) 120.5555 -DE/DX = 0.0 ! ! A44 A(17,16,20) 126.9839 -DE/DX = 0.0 ! ! A45 A(13,17,16) 107.8715 -DE/DX = 0.0 ! ! A46 A(13,17,18) 94.6372 -DE/DX = 0.0 ! ! A47 A(13,17,21) 89.4233 -DE/DX = 0.0 ! ! A48 A(16,17,18) 108.1071 -DE/DX = 0.0 ! ! A49 A(16,17,21) 126.8377 -DE/DX = 0.0 ! ! A50 A(18,17,21) 120.414 -DE/DX = 0.0 ! ! A51 A(17,18,19) 106.1304 -DE/DX = 0.0 ! ! A52 A(17,18,23) 131.294 -DE/DX = 0.0 ! ! A53 A(19,18,23) 122.5721 -DE/DX = 0.0 ! ! A54 A(15,19,18) 110.7158 -DE/DX = 0.0 ! ! D1 D(2,1,3,16) 158.8506 -DE/DX = -0.0001 ! ! D2 D(2,1,3,20) 152.0615 -DE/DX = -0.0001 ! ! D3 D(4,1,3,16) -82.7015 -DE/DX = -0.0001 ! ! D4 D(4,1,3,20) -89.4906 -DE/DX = -0.0001 ! ! D5 D(7,1,3,16) 42.9522 -DE/DX = -0.0001 ! ! D6 D(7,1,3,20) 36.1631 -DE/DX = -0.0001 ! ! D7 D(2,1,4,5) 117.2086 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -0.0204 -DE/DX = 0.0 ! ! D9 D(2,1,4,13) -118.1697 -DE/DX = 0.0 ! ! D10 D(3,1,4,5) -0.0137 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -117.2426 -DE/DX = 0.0 ! ! D12 D(3,1,4,13) 124.608 -DE/DX = 0.0 ! ! D13 D(7,1,4,5) -124.6443 -DE/DX = 0.0 ! ! D14 D(7,1,4,6) 118.1267 -DE/DX = 0.0 ! ! D15 D(7,1,4,13) -0.0227 -DE/DX = 0.0001 ! ! D16 D(2,1,7,8) -70.5432 -DE/DX = 0.0 ! ! D17 D(2,1,7,9) 86.9072 -DE/DX = -0.0001 ! ! D18 D(2,1,7,16) -171.9215 -DE/DX = 0.0 ! ! D19 D(3,1,7,8) 45.3 -DE/DX = 0.0 ! ! D20 D(3,1,7,9) -157.2497 -DE/DX = -0.0001 ! ! D21 D(3,1,7,16) -56.0784 -DE/DX = 0.0 ! ! D22 D(4,1,7,8) 170.1772 -DE/DX = 0.0 ! ! D23 D(4,1,7,9) -32.3724 -DE/DX = 0.0 ! ! D24 D(4,1,7,16) 68.7989 -DE/DX = 0.0 ! ! D25 D(1,3,16,7) -34.5876 -DE/DX = 0.0 ! ! D26 D(1,3,16,15) -65.3179 -DE/DX = 0.0 ! ! D27 D(1,3,16,17) 69.535 -DE/DX = 0.0 ! ! D28 D(1,4,13,11) 32.5249 -DE/DX = 0.0 ! ! D29 D(1,4,13,14) -170.899 -DE/DX = 0.0 ! ! D30 D(1,4,13,17) -69.4177 -DE/DX = 0.0001 ! ! D31 D(5,4,13,11) 157.3772 -DE/DX = 0.0 ! ! D32 D(5,4,13,14) -46.0467 -DE/DX = 0.0 ! ! D33 D(5,4,13,17) 55.4346 -DE/DX = 0.0001 ! ! D34 D(6,4,13,11) -86.7566 -DE/DX = 0.0 ! ! D35 D(6,4,13,14) 69.8195 -DE/DX = 0.0 ! ! D36 D(6,4,13,17) 171.3007 -DE/DX = 0.0001 ! ! D37 D(1,7,9,10) -160.0648 -DE/DX = 0.0 ! ! D38 D(1,7,9,11) 34.2572 -DE/DX = 0.0 ! ! D39 D(8,7,9,10) -3.1869 -DE/DX = 0.0 ! ! D40 D(8,7,9,11) -168.8649 -DE/DX = 0.0 ! ! D41 D(16,7,9,10) 101.0706 -DE/DX = -0.0001 ! ! D42 D(16,7,9,11) -64.6075 -DE/DX = -0.0001 ! ! D43 D(1,7,16,3) 23.5071 -DE/DX = 0.0 ! ! D44 D(1,7,16,15) -175.8363 -DE/DX = 0.0 ! ! D45 D(1,7,16,17) -65.2511 -DE/DX = 0.0 ! ! D46 D(1,7,16,20) 63.5683 -DE/DX = 0.0 ! ! D47 D(8,7,16,3) -94.1393 -DE/DX = 0.0 ! ! D48 D(8,7,16,15) 66.5173 -DE/DX = 0.0 ! ! D49 D(8,7,16,17) 177.1025 -DE/DX = 0.0 ! ! D50 D(8,7,16,20) -54.0781 -DE/DX = 0.0 ! ! D51 D(9,7,16,3) 144.6449 -DE/DX = 0.0 ! ! D52 D(9,7,16,15) -54.6985 -DE/DX = 0.0 ! ! D53 D(9,7,16,17) 55.8867 -DE/DX = 0.0 ! ! D54 D(9,7,16,20) -175.2939 -DE/DX = 0.0 ! ! D55 D(7,9,11,12) 165.8778 -DE/DX = 0.0 ! ! D56 D(7,9,11,13) 0.3201 -DE/DX = 0.0 ! ! D57 D(10,9,11,12) 0.1228 -DE/DX = 0.0 ! ! D58 D(10,9,11,13) -165.435 -DE/DX = 0.0 ! ! D59 D(9,11,13,4) -34.718 -DE/DX = 0.0 ! ! D60 D(9,11,13,14) 169.2984 -DE/DX = 0.0 ! ! D61 D(9,11,13,17) 64.9621 -DE/DX = -0.0001 ! ! D62 D(12,11,13,4) 159.7979 -DE/DX = 0.0 ! ! D63 D(12,11,13,14) 3.8143 -DE/DX = 0.0 ! ! D64 D(12,11,13,17) -100.5221 -DE/DX = 0.0 ! ! D65 D(4,13,17,16) 64.6195 -DE/DX = 0.0 ! ! D66 D(4,13,17,18) 175.3381 -DE/DX = 0.0 ! ! D67 D(4,13,17,21) -64.19 -DE/DX = 0.0 ! ! D68 D(11,13,17,16) -56.5621 -DE/DX = 0.0 ! ! D69 D(11,13,17,18) 54.1565 -DE/DX = 0.0 ! ! D70 D(11,13,17,21) 174.6284 -DE/DX = 0.0 ! ! D71 D(14,13,17,16) -177.7474 -DE/DX = 0.0 ! ! D72 D(14,13,17,18) -67.0288 -DE/DX = 0.0 ! ! D73 D(14,13,17,21) 53.4431 -DE/DX = 0.0 ! ! D74 D(19,15,16,3) 127.9368 -DE/DX = 0.0 ! ! D75 D(19,15,16,7) 105.0206 -DE/DX = 0.0 ! ! D76 D(19,15,16,17) -4.8054 -DE/DX = 0.0 ! ! D77 D(19,15,16,20) -163.2168 -DE/DX = 0.0 ! ! D78 D(22,15,16,3) -51.5029 -DE/DX = 0.0 ! ! D79 D(22,15,16,7) -74.4191 -DE/DX = 0.0 ! ! D80 D(22,15,16,17) 175.7548 -DE/DX = 0.0 ! ! D81 D(22,15,16,20) 17.3434 -DE/DX = 0.0 ! ! D82 D(16,15,19,18) 8.3385 -DE/DX = 0.0 ! ! D83 D(22,15,19,18) -172.1596 -DE/DX = 0.0 ! ! D84 D(3,16,17,13) -50.1814 -DE/DX = 0.0 ! ! D85 D(3,16,17,18) -151.4148 -DE/DX = 0.0 ! ! D86 D(3,16,17,21) 53.0177 -DE/DX = 0.0 ! ! D87 D(7,16,17,13) 0.3623 -DE/DX = 0.0 ! ! D88 D(7,16,17,18) -100.8711 -DE/DX = 0.0 ! ! D89 D(7,16,17,21) 103.5614 -DE/DX = 0.0 ! ! D90 D(15,16,17,13) 100.9717 -DE/DX = 0.0 ! ! D91 D(15,16,17,18) -0.2617 -DE/DX = 0.0 ! ! D92 D(15,16,17,21) -155.8292 -DE/DX = 0.0 ! ! D93 D(20,16,17,13) -102.3973 -DE/DX = 0.0 ! ! D94 D(20,16,17,18) 156.3694 -DE/DX = 0.0 ! ! D95 D(20,16,17,21) 0.8018 -DE/DX = 0.0 ! ! D96 D(13,17,18,19) -105.2743 -DE/DX = 0.0 ! ! D97 D(13,17,18,23) 74.0316 -DE/DX = 0.0 ! ! D98 D(16,17,18,19) 5.2409 -DE/DX = 0.0 ! ! D99 D(16,17,18,23) -175.4531 -DE/DX = 0.0 ! ! D100 D(21,17,18,19) 162.668 -DE/DX = 0.0 ! ! D101 D(21,17,18,23) -18.0261 -DE/DX = 0.0 ! ! D102 D(17,18,19,15) -8.4933 -DE/DX = 0.0 ! ! D103 D(23,18,19,15) 172.1255 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.791207 1.683454 0.143126 2 1 0 -2.181583 2.563923 0.642803 3 1 0 -1.189467 2.035339 -0.683899 4 6 0 -2.988771 0.819975 -0.361389 5 1 0 -2.984274 0.741507 -1.440246 6 1 0 -3.915152 1.313647 -0.087286 7 6 0 -0.932045 0.948293 1.154989 8 1 0 -0.001989 1.412506 1.424983 9 6 0 -1.499775 0.040399 2.010584 10 1 0 -0.991400 -0.237536 2.912734 11 6 0 -2.573093 -0.730303 1.560924 12 1 0 -2.878318 -1.590339 2.123735 13 6 0 -3.019325 -0.557713 0.275389 14 1 0 -3.722584 -1.259740 -0.132338 15 6 0 0.612362 -1.300749 0.638942 16 6 0 -0.146186 -0.510756 -0.356373 17 6 0 -1.206502 -1.266117 -0.785148 18 6 0 -1.157822 -2.569246 -0.081832 19 8 0 -0.114968 -2.474312 0.837380 20 1 0 0.317919 0.295036 -0.875525 21 1 0 -1.724602 -1.172113 -1.711144 22 8 0 1.629404 -1.072815 1.216875 23 8 0 -1.827934 -3.548423 -0.192980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085033 0.000000 3 H 1.081613 1.738918 0.000000 4 C 1.560222 2.168251 2.195136 0.000000 5 H 2.194935 2.881772 2.338246 1.081716 0.000000 6 H 2.168177 2.258646 2.882039 1.084908 1.739074 7 C 1.517395 2.105693 2.151615 2.558514 3.315064 8 H 2.217627 2.586155 2.499081 3.530310 4.189725 9 C 2.504388 2.950231 3.366945 2.907079 3.821455 10 H 3.464191 3.797011 4.259221 3.978405 4.886564 11 C 2.906496 3.442114 3.821312 2.504284 3.367835 12 H 3.977731 4.465030 4.886775 3.463763 4.260363 13 C 2.559022 3.252909 3.315499 1.518039 2.152348 14 H 3.531074 4.194750 4.192666 2.217241 2.502141 15 C 3.863734 4.768840 4.015717 4.297243 4.629214 16 C 2.787499 3.820320 2.770976 3.138656 3.285983 17 C 3.146989 4.202266 3.303053 2.776299 2.760467 18 C 4.305489 5.284185 4.643887 3.862298 4.017748 19 O 4.536384 5.449089 4.879118 4.533003 4.874627 20 H 2.722823 3.701443 2.310322 3.387344 3.379752 21 H 3.405439 4.439354 3.410184 2.718157 2.306968 22 O 4.522227 5.298966 4.606473 5.234607 5.624774 23 O 5.242790 6.179351 5.641546 4.523141 4.614790 6 7 8 9 10 6 H 0.000000 7 C 3.252024 0.000000 8 H 4.196377 1.073962 0.000000 9 C 3.443293 1.370632 2.113994 0.000000 10 H 4.467060 2.121174 2.432072 1.072179 0.000000 11 C 2.948805 2.382332 3.349729 1.395774 2.138215 12 H 3.794309 3.342319 4.216468 2.138338 2.452153 13 C 2.106188 2.720016 3.782545 2.382787 3.342243 14 H 2.580975 3.784141 4.838282 3.350127 4.216246 15 C 5.278339 2.776632 2.890855 2.853279 2.978691 16 C 4.195945 2.242902 2.625444 2.781809 3.387639 17 C 3.805126 2.956868 3.675670 3.099856 3.844292 18 C 4.762327 3.735475 4.411438 3.362348 3.798946 19 O 5.444726 3.533088 3.932607 3.101268 3.174648 20 H 4.424679 2.472274 2.577483 3.420304 4.043372 21 H 3.689774 3.652258 4.413949 3.920713 4.774020 22 O 6.175609 3.263391 2.980197 3.414818 3.231445 23 O 5.292199 4.779130 5.528354 4.224100 4.615975 11 12 13 14 15 11 C 0.000000 12 H 1.072185 0.000000 13 C 1.371682 2.121930 0.000000 14 H 2.113946 2.431450 1.074083 0.000000 15 C 3.364904 3.804381 3.724704 4.403216 0.000000 16 C 3.100662 3.844604 2.942151 3.660845 1.479911 17 C 2.767440 3.370710 2.216507 2.599398 2.310303 18 C 2.843124 2.963594 2.763886 2.880167 2.293938 19 O 3.099590 3.173676 3.524837 3.928158 1.394860 20 H 3.917340 4.771386 3.631664 4.392643 2.219648 21 H 3.409041 4.026447 2.449512 2.547987 3.316753 22 O 4.230445 4.627070 4.770996 5.522598 1.191778 23 O 3.401947 3.210073 3.253172 2.971774 3.420406 16 17 18 19 20 16 C 0.000000 17 C 1.370653 0.000000 18 C 2.310013 1.481610 0.000000 19 O 2.298167 2.298647 1.393380 0.000000 20 H 1.064994 2.183856 3.318414 3.284923 0.000000 21 H 2.182703 1.065239 2.219883 3.283538 2.650034 22 O 2.437979 3.476755 3.419733 2.269591 2.822968 23 O 3.475974 2.438393 1.191718 2.269275 4.454518 21 22 23 21 H 0.000000 22 O 4.453371 0.000000 23 O 2.821763 4.479901 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.382484 -0.777200 -0.517585 2 1 0 3.314585 -1.117763 -0.078835 3 1 0 2.347973 -1.173836 -1.523256 4 6 0 2.373244 0.782954 -0.528794 5 1 0 2.334358 1.164309 -1.540311 6 1 0 3.300940 1.140786 -0.094785 7 6 0 1.261953 -1.357600 0.325050 8 1 0 1.103134 -2.417206 0.251516 9 6 0 0.820542 -0.690629 1.438126 10 1 0 0.278372 -1.216506 2.199094 11 6 0 0.814812 0.705110 1.429947 12 1 0 0.269988 1.235597 2.185811 13 6 0 1.245023 1.362292 0.305429 14 1 0 1.082700 2.420958 0.224596 15 6 0 -1.451907 -1.151473 -0.224644 16 6 0 -0.344447 -0.684228 -1.087982 17 6 0 -0.345587 0.686413 -1.082392 18 6 0 -1.459772 1.142444 -0.218797 19 8 0 -2.002666 -0.006951 0.351872 20 1 0 0.063853 -1.321528 -1.837216 21 1 0 0.052013 1.328477 -1.833658 22 8 0 -1.862161 -2.245946 0.008065 23 8 0 -1.875921 2.233924 0.017175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366684 0.8949334 0.6725010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52164 -20.46640 -20.46561 -11.35038 -11.34937 Alpha occ. eigenvalues -- -11.22488 -11.22414 -11.22342 -11.22244 -11.20315 Alpha occ. eigenvalues -- -11.20280 -11.19509 -11.19446 -1.50180 -1.43494 Alpha occ. eigenvalues -- -1.38478 -1.18291 -1.11686 -1.05028 -1.04830 Alpha occ. eigenvalues -- -0.94030 -0.88080 -0.85120 -0.83638 -0.79753 Alpha occ. eigenvalues -- -0.73424 -0.69772 -0.69374 -0.68641 -0.65459 Alpha occ. eigenvalues -- -0.65382 -0.63339 -0.61823 -0.61771 -0.60765 Alpha occ. eigenvalues -- -0.57960 -0.57125 -0.55912 -0.53482 -0.51234 Alpha occ. eigenvalues -- -0.50144 -0.48349 -0.46600 -0.45945 -0.43654 Alpha occ. eigenvalues -- -0.36225 -0.32441 Alpha virt. eigenvalues -- 0.07332 0.09482 0.18735 0.22035 0.23637 Alpha virt. eigenvalues -- 0.26846 0.27712 0.28227 0.31405 0.32333 Alpha virt. eigenvalues -- 0.32827 0.32981 0.36294 0.36594 0.36869 Alpha virt. eigenvalues -- 0.38869 0.41138 0.41335 0.42253 0.45869 Alpha virt. eigenvalues -- 0.47904 0.48334 0.56223 0.57584 0.64954 Alpha virt. eigenvalues -- 0.66577 0.68646 0.70544 0.84616 0.86102 Alpha virt. eigenvalues -- 0.87242 0.92472 0.93684 0.94048 0.96623 Alpha virt. eigenvalues -- 0.96731 0.99861 1.00617 1.02599 1.03183 Alpha virt. eigenvalues -- 1.05222 1.09009 1.09036 1.10974 1.13431 Alpha virt. eigenvalues -- 1.15747 1.16349 1.17345 1.20258 1.23254 Alpha virt. eigenvalues -- 1.27345 1.27462 1.27716 1.29189 1.30507 Alpha virt. eigenvalues -- 1.31551 1.34020 1.35598 1.36663 1.38065 Alpha virt. eigenvalues -- 1.39602 1.41426 1.45460 1.49119 1.52618 Alpha virt. eigenvalues -- 1.59546 1.62081 1.69703 1.73426 1.77594 Alpha virt. eigenvalues -- 1.83155 1.87401 1.91089 1.91426 1.94412 Alpha virt. eigenvalues -- 1.94528 1.99519 2.03825 2.04686 2.09430 Alpha virt. eigenvalues -- 2.14121 2.16347 2.42505 2.46463 2.52192 Alpha virt. eigenvalues -- 2.61852 3.24436 3.57056 3.76519 3.94593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441634 0.396656 0.387067 0.231190 -0.037131 -0.042519 2 H 0.396656 0.473654 -0.026075 -0.042610 0.002070 -0.005567 3 H 0.387067 -0.026075 0.495475 -0.036985 -0.004331 0.002054 4 C 0.231190 -0.042610 -0.036985 5.441074 0.387101 0.396870 5 H -0.037131 0.002070 -0.004331 0.387101 0.496162 -0.026072 6 H -0.042519 -0.005567 0.002054 0.396870 -0.026072 0.473175 7 C 0.267048 -0.051992 -0.045931 -0.062003 0.003002 0.003445 8 H -0.031404 -0.001003 -0.001014 0.002129 -0.000045 -0.000017 9 C -0.103364 -0.000999 0.003966 0.010220 -0.000349 0.000041 10 H 0.001765 -0.000040 -0.000021 0.000026 0.000001 -0.000005 11 C 0.010112 0.000049 -0.000345 -0.103369 0.004004 -0.001008 12 H 0.000024 -0.000005 0.000001 0.001772 -0.000021 -0.000041 13 C -0.061999 0.003452 0.002993 0.266839 -0.046104 -0.051712 14 H 0.002139 -0.000016 -0.000045 -0.031471 -0.000974 -0.001043 15 C 0.000354 -0.000020 0.000051 -0.000006 0.000000 0.000002 16 C -0.031230 0.001565 -0.003327 -0.005672 0.001122 0.000034 17 C -0.005241 0.000030 0.001078 -0.032816 -0.003387 0.001615 18 C -0.000003 0.000002 0.000000 0.000430 0.000058 -0.000021 19 O -0.000011 0.000000 0.000000 -0.000012 0.000000 0.000000 20 H -0.001126 0.000018 0.002367 -0.000226 -0.000144 0.000008 21 H -0.000221 0.000008 -0.000146 -0.001289 0.002450 0.000019 22 O 0.000014 0.000000 0.000001 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000014 0.000001 0.000000 7 8 9 10 11 12 1 C 0.267048 -0.031404 -0.103364 0.001765 0.010112 0.000024 2 H -0.051992 -0.001003 -0.000999 -0.000040 0.000049 -0.000005 3 H -0.045931 -0.001014 0.003966 -0.000021 -0.000345 0.000001 4 C -0.062003 0.002129 0.010220 0.000026 -0.103369 0.001772 5 H 0.003002 -0.000045 -0.000349 0.000001 0.004004 -0.000021 6 H 0.003445 -0.000017 0.000041 -0.000005 -0.001008 -0.000041 7 C 5.476841 0.395487 0.439941 -0.035572 -0.108282 0.002511 8 H 0.395487 0.412150 -0.037493 -0.001855 0.003331 -0.000031 9 C 0.439941 -0.037493 5.308341 0.401377 0.407881 -0.032202 10 H -0.035572 -0.001855 0.401377 0.395679 -0.032229 -0.001396 11 C -0.108282 0.003331 0.407881 -0.032229 5.309640 0.401349 12 H 0.002511 -0.000031 -0.032202 -0.001396 0.401349 0.395592 13 C -0.041293 0.000052 -0.108521 0.002496 0.438384 -0.035710 14 H 0.000058 0.000001 0.003367 -0.000031 -0.037549 -0.001862 15 C -0.015677 0.001438 -0.021449 0.000626 0.002623 0.000056 16 C 0.048958 -0.011631 -0.015868 0.000995 -0.030754 -0.000163 17 C -0.020089 0.000562 -0.030109 -0.000165 -0.017638 0.000982 18 C 0.001805 -0.000043 0.002663 0.000059 -0.022249 0.000687 19 O -0.001003 0.000035 0.002709 -0.000199 0.002832 -0.000216 20 H -0.008575 -0.000088 0.000210 -0.000005 0.000045 0.000000 21 H 0.000762 -0.000007 0.000055 0.000000 0.000223 -0.000006 22 O -0.001907 0.002080 -0.001900 0.000270 0.000120 0.000000 23 O 0.000004 0.000000 0.000119 0.000000 -0.001978 0.000316 13 14 15 16 17 18 1 C -0.061999 0.002139 0.000354 -0.031230 -0.005241 -0.000003 2 H 0.003452 -0.000016 -0.000020 0.001565 0.000030 0.000002 3 H 0.002993 -0.000045 0.000051 -0.003327 0.001078 0.000000 4 C 0.266839 -0.031471 -0.000006 -0.005672 -0.032816 0.000430 5 H -0.046104 -0.000974 0.000000 0.001122 -0.003387 0.000058 6 H -0.051712 -0.001043 0.000002 0.000034 0.001615 -0.000021 7 C -0.041293 0.000058 -0.015677 0.048958 -0.020089 0.001805 8 H 0.000052 0.000001 0.001438 -0.011631 0.000562 -0.000043 9 C -0.108521 0.003367 -0.021449 -0.015868 -0.030109 0.002663 10 H 0.002496 -0.000031 0.000626 0.000995 -0.000165 0.000059 11 C 0.438384 -0.037549 0.002623 -0.030754 -0.017638 -0.022249 12 H -0.035710 -0.001862 0.000056 -0.000163 0.000982 0.000687 13 C 5.490076 0.395522 0.001901 -0.021725 0.047685 -0.017165 14 H 0.395522 0.412797 -0.000047 0.000630 -0.012434 0.001475 15 C 0.001901 -0.000047 4.383899 0.141459 -0.071560 -0.082721 16 C -0.021725 0.000630 0.141459 6.007777 0.177385 -0.071435 17 C 0.047685 -0.012434 -0.071560 0.177385 6.015062 0.139908 18 C -0.017165 0.001475 -0.082721 -0.071435 0.139908 4.384877 19 O -0.000996 0.000037 0.189573 -0.106462 -0.106845 0.190259 20 H 0.000749 -0.000008 -0.022310 0.388154 -0.024422 0.002102 21 H -0.009573 -0.000116 0.002080 -0.024412 0.387945 -0.022186 22 O 0.000004 0.000000 0.576805 -0.083351 0.003741 -0.001269 23 O -0.001840 0.002137 -0.001257 0.003737 -0.083312 0.576471 19 20 21 22 23 1 C -0.000011 -0.001126 -0.000221 0.000014 0.000000 2 H 0.000000 0.000018 0.000008 0.000000 0.000000 3 H 0.000000 0.002367 -0.000146 0.000001 0.000000 4 C -0.000012 -0.000226 -0.001289 0.000000 0.000014 5 H 0.000000 -0.000144 0.002450 0.000000 0.000001 6 H 0.000000 0.000008 0.000019 0.000000 0.000000 7 C -0.001003 -0.008575 0.000762 -0.001907 0.000004 8 H 0.000035 -0.000088 -0.000007 0.002080 0.000000 9 C 0.002709 0.000210 0.000055 -0.001900 0.000119 10 H -0.000199 -0.000005 0.000000 0.000270 0.000000 11 C 0.002832 0.000045 0.000223 0.000120 -0.001978 12 H -0.000216 0.000000 -0.000006 0.000000 0.000316 13 C -0.000996 0.000749 -0.009573 0.000004 -0.001840 14 H 0.000037 -0.000008 -0.000116 0.000000 0.002137 15 C 0.189573 -0.022310 0.002080 0.576805 -0.001257 16 C -0.106462 0.388154 -0.024412 -0.083351 0.003737 17 C -0.106845 -0.024422 0.387945 0.003741 -0.083312 18 C 0.190259 0.002102 -0.022186 -0.001269 0.576471 19 O 8.630517 0.001390 0.001387 -0.045230 -0.045248 20 H 0.001390 0.374635 -0.000083 -0.000979 -0.000002 21 H 0.001387 -0.000083 0.374526 -0.000002 -0.000941 22 O -0.045230 -0.000979 -0.000002 8.142374 -0.000001 23 O -0.045248 -0.000002 -0.000941 -0.000001 8.141890 Mulliken atomic charges: 1 1 C -0.423755 2 H 0.250823 3 H 0.223166 4 C -0.421208 5 H 0.222588 6 H 0.250743 7 C -0.247538 8 H 0.267368 9 C -0.228638 10 H 0.268223 11 C -0.225191 12 H 0.268363 13 C -0.253515 14 H 0.267434 15 C 0.914180 16 C -0.365787 17 C -0.367976 18 C 0.916297 19 O -0.712518 20 H 0.288291 21 H 0.289528 22 O -0.590769 23 O -0.590109 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050233 4 C 0.052123 7 C 0.019830 9 C 0.039586 11 C 0.043171 13 C 0.013919 15 C 0.914180 16 C -0.077496 17 C -0.078448 18 C 0.916297 19 O -0.712518 22 O -0.590769 23 O -0.590109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.6364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.3262 Y= 0.0368 Z= -2.2622 Tot= 6.7185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1199 YY= -85.0888 ZZ= -71.4732 XY= -0.0684 XZ= 0.5092 YZ= -0.0610 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5593 YY= -4.5282 ZZ= 9.0875 XY= -0.0684 XZ= 0.5092 YZ= -0.0610 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.1458 YYY= 0.2853 ZZZ= 0.4107 XYY= 31.8343 XXY= -0.1697 XXZ= -12.6482 XZZ= -9.4406 YZZ= -0.0088 YYZ= -2.8681 XYZ= 0.0177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.8549 YYYY= -860.8686 ZZZZ= -368.2943 XXXY= 0.2939 XXXZ= 4.7336 YYYX= -0.6555 YYYZ= -0.3601 ZZZX= -24.6531 ZZZY= 0.0151 XXYY= -394.5810 XXZZ= -276.8338 YYZZ= -179.7488 XXYZ= -0.1127 YYXZ= -2.2822 ZZXY= -0.1349 N-N= 8.246784536653D+02 E-N=-3.066508093908D+03 KE= 6.044466150313D+02 1|1|UNPC-CHWS-277|FOpt|RHF|3-21G|C10H10O3|AJG110|11-Mar-2013|0||# opt= modredundant hf/3-21g geom=connectivity||ENDO_mal_anhyd_diene_endo_TS_ freeze_opt_part_1_321G||0,1|C,-1.7912069265,1.6834539833,0.1431263465| H,-2.1815830182,2.5639232807,0.6428034252|H,-1.1894666567,2.0353394254 ,-0.6838991452|C,-2.9887714121,0.819974993,-0.3613892441|H,-2.98427402 38,0.7415068746,-1.4402456617|H,-3.9151521795,1.3136474647,-0.08728630 68|C,-0.9320445713,0.9482926463,1.1549888912|H,-0.0019891175,1.4125062 896,1.4249830432|C,-1.4997750623,0.040398883,2.0105840335|H,-0.9913996 196,-0.2375360498,2.9127340037|C,-2.5730929531,-0.7303025345,1.5609240 686|H,-2.8783176147,-1.59033878,2.1237352777|C,-3.0193249785,-0.557712 8271,0.275388598|H,-3.7225835911,-1.2597395017,-0.1323382116|C,0.61236 18777,-1.300749009,0.6389422724|C,-0.1461862119,-0.5107555714,-0.35637 29962|C,-1.2065020263,-1.2661171137,-0.7851478475|C,-1.1578217807,-2.5 692456925,-0.0818319884|O,-0.114968177,-2.4743115812,0.8373802534|H,0. 3179191365,0.2950360839,-0.8755247632|H,-1.7246019487,-1.1721127544,-1 .711144162|O,1.6294039176,-1.072814902,1.2168751679|O,-1.8279344325,-3 .5484226174,-0.1929801347||Version=EM64W-G09RevC.01|State=1-A|HF=-605. 6103536|RMSD=2.603e-009|RMSF=1.636e-004|Dipole=-1.1919103,2.175457,-0. 9130538|Quadrupole=-2.5604771,-3.181355,5.7418321,0.4114271,-2.8125548 ,-1.2171352|PG=C01 [X(C10H10O3)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 14:31:03 2013.