Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64971/Gau-9170.inp -scrdir=/home/scan-user-1/run/64971/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9171. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851546.cx1b/rwf -------------------------------------------- # opt=(calcfc,modredundant,noeigen) hf/3-21g -------------------------------------------- 1/10=4,11=1,18=120,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,11=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; 1/11=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; ---------------------------- MS_ENDO_TS_FROZEN_HF321G_OPT ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.81255 -1.36918 -0.8072 C -1.39679 -0.09087 -1.44547 C -1.39679 -0.09087 1.44547 C -1.81255 -1.36918 0.8072 C -1.93391 1.11313 -0.86903 H -1.47478 2.04302 -1.29154 H -2.99249 1.06641 -1.23127 C -1.93391 1.11313 0.86903 H -1.47478 2.04302 1.29154 H -2.99249 1.06641 1.23127 H -1.3771 -0.01635 2.41905 H -1.3771 -0.01635 -2.41905 C 0.53662 0.63821 -0.69024 C 0.53662 0.63821 0.69024 C 1.74438 -0.07481 -1.21571 C 1.74438 -0.07481 1.21571 O 2.56411 -0.30492 0. O 2.06583 -0.14083 -2.60755 O 2.06583 -0.14083 2.60755 H 0.36963 1.66735 -0.93085 H 0.36963 1.66735 0.93085 H -2.09228 -2.22926 -1.37896 H -2.09228 -2.22926 1.37896 The following ModRedundant input section has been read: B 3 14 F B 2 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4881 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.6144 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4389 calculate D2E/DX2 analytically ! ! R5 R(2,12) 0.9766 calculate D2E/DX2 analytically ! ! R6 R(2,13) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(3,4) 1.4881 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4389 calculate D2E/DX2 analytically ! ! R9 R(3,11) 0.9766 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R11 R(4,23) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.7381 calculate D2E/DX2 analytically ! ! R15 R(5,20) 2.3701 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R18 R(8,21) 2.3701 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3805 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4977 calculate D2E/DX2 analytically ! ! R21 R(13,20) 1.07 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.4977 calculate D2E/DX2 analytically ! ! R23 R(14,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(15,17) 1.4842 calculate D2E/DX2 analytically ! ! R25 R(15,18) 1.43 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.4842 calculate D2E/DX2 analytically ! ! R27 R(16,19) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 115.3993 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 122.3003 calculate D2E/DX2 analytically ! ! A3 A(4,1,22) 122.3003 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 116.2758 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9183 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 112.5186 calculate D2E/DX2 analytically ! ! A7 A(5,2,12) 110.0624 calculate D2E/DX2 analytically ! ! A8 A(5,2,13) 85.0221 calculate D2E/DX2 analytically ! ! A9 A(12,2,13) 107.4099 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 116.2758 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9183 calculate D2E/DX2 analytically ! ! A12 A(4,3,14) 112.5186 calculate D2E/DX2 analytically ! ! A13 A(8,3,11) 110.0624 calculate D2E/DX2 analytically ! ! A14 A(8,3,14) 85.0221 calculate D2E/DX2 analytically ! ! A15 A(11,3,14) 107.4099 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.3993 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 122.3003 calculate D2E/DX2 analytically ! ! A18 A(3,4,23) 122.3003 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 112.9942 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 100.8577 calculate D2E/DX2 analytically ! ! A21 A(2,5,8) 113.6163 calculate D2E/DX2 analytically ! ! A22 A(2,5,20) 79.7706 calculate D2E/DX2 analytically ! ! A23 A(6,5,7) 107.4686 calculate D2E/DX2 analytically ! ! A24 A(6,5,8) 112.1663 calculate D2E/DX2 analytically ! ! A25 A(6,5,20) 52.95 calculate D2E/DX2 analytically ! ! A26 A(7,5,8) 108.8735 calculate D2E/DX2 analytically ! ! A27 A(7,5,20) 156.9399 calculate D2E/DX2 analytically ! ! A28 A(8,5,20) 91.4946 calculate D2E/DX2 analytically ! ! A29 A(3,8,5) 113.6163 calculate D2E/DX2 analytically ! ! A30 A(3,8,9) 112.9942 calculate D2E/DX2 analytically ! ! A31 A(3,8,10) 100.8577 calculate D2E/DX2 analytically ! ! A32 A(3,8,21) 79.7706 calculate D2E/DX2 analytically ! ! A33 A(5,8,9) 112.1663 calculate D2E/DX2 analytically ! ! A34 A(5,8,10) 108.8735 calculate D2E/DX2 analytically ! ! A35 A(5,8,21) 91.4946 calculate D2E/DX2 analytically ! ! A36 A(9,8,10) 107.4686 calculate D2E/DX2 analytically ! ! A37 A(9,8,21) 52.95 calculate D2E/DX2 analytically ! ! A38 A(10,8,21) 156.9399 calculate D2E/DX2 analytically ! ! A39 A(2,13,14) 110.077 calculate D2E/DX2 analytically ! ! A40 A(2,13,15) 115.4973 calculate D2E/DX2 analytically ! ! A41 A(2,13,20) 95.9924 calculate D2E/DX2 analytically ! ! A42 A(14,13,15) 110.5389 calculate D2E/DX2 analytically ! ! A43 A(14,13,20) 102.9952 calculate D2E/DX2 analytically ! ! A44 A(15,13,20) 120.3208 calculate D2E/DX2 analytically ! ! A45 A(3,14,13) 110.077 calculate D2E/DX2 analytically ! ! A46 A(3,14,16) 115.4973 calculate D2E/DX2 analytically ! ! A47 A(3,14,21) 95.9924 calculate D2E/DX2 analytically ! ! A48 A(13,14,16) 110.5389 calculate D2E/DX2 analytically ! ! A49 A(13,14,21) 102.9952 calculate D2E/DX2 analytically ! ! A50 A(16,14,21) 120.3208 calculate D2E/DX2 analytically ! ! A51 A(13,15,17) 103.4036 calculate D2E/DX2 analytically ! ! A52 A(13,15,18) 123.0066 calculate D2E/DX2 analytically ! ! A53 A(17,15,18) 131.7532 calculate D2E/DX2 analytically ! ! A54 A(14,16,17) 103.4036 calculate D2E/DX2 analytically ! ! A55 A(14,16,19) 123.0066 calculate D2E/DX2 analytically ! ! A56 A(17,16,19) 131.7532 calculate D2E/DX2 analytically ! ! A57 A(15,17,16) 109.9893 calculate D2E/DX2 analytically ! ! A58 A(5,20,13) 85.4638 calculate D2E/DX2 analytically ! ! A59 A(8,21,14) 85.4638 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -43.1973 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.7077 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 52.5377 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,5) 136.8027 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,12) 0.2923 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,13) -127.4623 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,23) 180.0 calculate D2E/DX2 analytically ! ! D9 D(22,1,4,3) 180.0 calculate D2E/DX2 analytically ! ! D10 D(22,1,4,23) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 171.7059 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -73.8735 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 42.444 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,20) 129.5796 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,6) -47.7173 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,7) 66.7032 calculate D2E/DX2 analytically ! ! D17 D(12,2,5,8) -176.9792 calculate D2E/DX2 analytically ! ! D18 D(12,2,5,20) -89.8437 calculate D2E/DX2 analytically ! ! D19 D(13,2,5,6) 59.0168 calculate D2E/DX2 analytically ! ! D20 D(13,2,5,7) 173.4373 calculate D2E/DX2 analytically ! ! D21 D(13,2,5,8) -70.2451 calculate D2E/DX2 analytically ! ! D22 D(13,2,5,20) 16.8904 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,14) -49.7668 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,15) 76.2598 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,20) -155.9733 calculate D2E/DX2 analytically ! ! D26 D(5,2,13,14) 66.6523 calculate D2E/DX2 analytically ! ! D27 D(5,2,13,15) -167.3211 calculate D2E/DX2 analytically ! ! D28 D(5,2,13,20) -39.5542 calculate D2E/DX2 analytically ! ! D29 D(12,2,13,14) 176.1375 calculate D2E/DX2 analytically ! ! D30 D(12,2,13,15) -57.8359 calculate D2E/DX2 analytically ! ! D31 D(12,2,13,20) 69.931 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,1) 43.1973 calculate D2E/DX2 analytically ! ! D33 D(8,3,4,23) -136.8027 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 179.7077 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,23) -0.2923 calculate D2E/DX2 analytically ! ! D36 D(14,3,4,1) -52.5377 calculate D2E/DX2 analytically ! ! D37 D(14,3,4,23) 127.4623 calculate D2E/DX2 analytically ! ! D38 D(4,3,8,5) -42.444 calculate D2E/DX2 analytically ! ! D39 D(4,3,8,9) -171.7059 calculate D2E/DX2 analytically ! ! D40 D(4,3,8,10) 73.8735 calculate D2E/DX2 analytically ! ! D41 D(4,3,8,21) -129.5796 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,5) 176.9792 calculate D2E/DX2 analytically ! ! D43 D(11,3,8,9) 47.7173 calculate D2E/DX2 analytically ! ! D44 D(11,3,8,10) -66.7032 calculate D2E/DX2 analytically ! ! D45 D(11,3,8,21) 89.8437 calculate D2E/DX2 analytically ! ! D46 D(14,3,8,5) 70.2451 calculate D2E/DX2 analytically ! ! D47 D(14,3,8,9) -59.0168 calculate D2E/DX2 analytically ! ! D48 D(14,3,8,10) -173.4373 calculate D2E/DX2 analytically ! ! D49 D(14,3,8,21) -16.8904 calculate D2E/DX2 analytically ! ! D50 D(4,3,14,13) 49.7668 calculate D2E/DX2 analytically ! ! D51 D(4,3,14,16) -76.2598 calculate D2E/DX2 analytically ! ! D52 D(4,3,14,21) 155.9733 calculate D2E/DX2 analytically ! ! D53 D(8,3,14,13) -66.6523 calculate D2E/DX2 analytically ! ! D54 D(8,3,14,16) 167.3211 calculate D2E/DX2 analytically ! ! D55 D(8,3,14,21) 39.5542 calculate D2E/DX2 analytically ! ! D56 D(11,3,14,13) -176.1375 calculate D2E/DX2 analytically ! ! D57 D(11,3,14,16) 57.8359 calculate D2E/DX2 analytically ! ! D58 D(11,3,14,21) -69.931 calculate D2E/DX2 analytically ! ! D59 D(2,5,8,3) 0.0 calculate D2E/DX2 analytically ! ! D60 D(2,5,8,9) 129.68 calculate D2E/DX2 analytically ! ! D61 D(2,5,8,10) -111.5148 calculate D2E/DX2 analytically ! ! D62 D(2,5,8,21) 79.4858 calculate D2E/DX2 analytically ! ! D63 D(6,5,8,3) -129.68 calculate D2E/DX2 analytically ! ! D64 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D65 D(6,5,8,10) 118.8053 calculate D2E/DX2 analytically ! ! D66 D(6,5,8,21) -50.1942 calculate D2E/DX2 analytically ! ! D67 D(7,5,8,3) 111.5148 calculate D2E/DX2 analytically ! ! D68 D(7,5,8,9) -118.8053 calculate D2E/DX2 analytically ! ! D69 D(7,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D70 D(7,5,8,21) -168.9995 calculate D2E/DX2 analytically ! ! D71 D(20,5,8,3) -79.4858 calculate D2E/DX2 analytically ! ! D72 D(20,5,8,9) 50.1942 calculate D2E/DX2 analytically ! ! D73 D(20,5,8,10) 168.9995 calculate D2E/DX2 analytically ! ! D74 D(20,5,8,21) 0.0 calculate D2E/DX2 analytically ! ! D75 D(2,5,20,13) -36.6548 calculate D2E/DX2 analytically ! ! D76 D(6,5,20,13) -165.9703 calculate D2E/DX2 analytically ! ! D77 D(7,5,20,13) -130.3691 calculate D2E/DX2 analytically ! ! D78 D(8,5,20,13) 77.0804 calculate D2E/DX2 analytically ! ! D79 D(3,8,21,14) 36.6548 calculate D2E/DX2 analytically ! ! D80 D(5,8,21,14) -77.0804 calculate D2E/DX2 analytically ! ! D81 D(9,8,21,14) 165.9703 calculate D2E/DX2 analytically ! ! D82 D(10,8,21,14) 130.3691 calculate D2E/DX2 analytically ! ! D83 D(2,13,14,3) 0.0 calculate D2E/DX2 analytically ! ! D84 D(2,13,14,16) 128.7826 calculate D2E/DX2 analytically ! ! D85 D(2,13,14,21) -101.4446 calculate D2E/DX2 analytically ! ! D86 D(15,13,14,3) -128.7826 calculate D2E/DX2 analytically ! ! D87 D(15,13,14,16) 0.0 calculate D2E/DX2 analytically ! ! D88 D(15,13,14,21) 129.7728 calculate D2E/DX2 analytically ! ! D89 D(20,13,14,3) 101.4446 calculate D2E/DX2 analytically ! ! D90 D(20,13,14,16) -129.7728 calculate D2E/DX2 analytically ! ! D91 D(20,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D92 D(2,13,15,17) -134.498 calculate D2E/DX2 analytically ! ! D93 D(2,13,15,18) 59.3076 calculate D2E/DX2 analytically ! ! D94 D(14,13,15,17) -8.7075 calculate D2E/DX2 analytically ! ! D95 D(14,13,15,18) -174.9018 calculate D2E/DX2 analytically ! ! D96 D(20,13,15,17) 111.1142 calculate D2E/DX2 analytically ! ! D97 D(20,13,15,18) -55.0801 calculate D2E/DX2 analytically ! ! D98 D(2,13,20,5) 22.7282 calculate D2E/DX2 analytically ! ! D99 D(14,13,20,5) -89.5105 calculate D2E/DX2 analytically ! ! D100 D(15,13,20,5) 146.9788 calculate D2E/DX2 analytically ! ! D101 D(3,14,16,17) 134.498 calculate D2E/DX2 analytically ! ! D102 D(3,14,16,19) -59.3076 calculate D2E/DX2 analytically ! ! D103 D(13,14,16,17) 8.7075 calculate D2E/DX2 analytically ! ! D104 D(13,14,16,19) 174.9018 calculate D2E/DX2 analytically ! ! D105 D(21,14,16,17) -111.1142 calculate D2E/DX2 analytically ! ! D106 D(21,14,16,19) 55.0801 calculate D2E/DX2 analytically ! ! D107 D(3,14,21,8) -22.7282 calculate D2E/DX2 analytically ! ! D108 D(13,14,21,8) 89.5105 calculate D2E/DX2 analytically ! ! D109 D(16,14,21,8) -146.9788 calculate D2E/DX2 analytically ! ! D110 D(13,15,17,16) 14.3078 calculate D2E/DX2 analytically ! ! D111 D(18,15,17,16) 178.7479 calculate D2E/DX2 analytically ! ! D112 D(14,16,17,15) -14.3078 calculate D2E/DX2 analytically ! ! D113 D(19,16,17,15) -178.7479 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.812546 -1.369179 -0.807202 2 6 0 -1.396794 -0.090868 -1.445465 3 6 0 -1.396794 -0.090868 1.445465 4 6 0 -1.812546 -1.369179 0.807202 5 6 0 -1.933910 1.113133 -0.869034 6 1 0 -1.474778 2.043019 -1.291539 7 1 0 -2.992489 1.066408 -1.231273 8 6 0 -1.933910 1.113133 0.869034 9 1 0 -1.474778 2.043019 1.291539 10 1 0 -2.992489 1.066408 1.231273 11 1 0 -1.377099 -0.016352 2.419051 12 1 0 -1.377099 -0.016352 -2.419051 13 6 0 0.536618 0.638214 -0.690243 14 6 0 0.536618 0.638214 0.690243 15 6 0 1.744376 -0.074805 -1.215712 16 6 0 1.744376 -0.074805 1.215712 17 8 0 2.564108 -0.304925 0.000000 18 8 0 2.065833 -0.140833 -2.607548 19 8 0 2.065833 -0.140833 2.607548 20 1 0 0.369627 1.667349 -0.930854 21 1 0 0.369627 1.667349 0.930854 22 1 0 -2.092275 -2.229260 -1.378964 23 1 0 -2.092275 -2.229260 1.378964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488055 0.000000 3 C 2.623249 2.890930 0.000000 4 C 1.614404 2.623249 1.488055 0.000000 5 C 2.486046 1.438883 2.663648 2.997727 0.000000 6 H 3.462913 2.140852 3.471419 4.020186 1.119822 7 H 2.739377 1.982779 3.324223 3.388175 1.119817 8 C 2.997727 2.663648 1.438883 2.486046 1.738068 9 H 4.020186 3.471419 2.140852 3.462913 2.396574 10 H 3.388175 3.324223 1.982779 2.739377 2.352459 11 H 3.525402 3.865285 0.976632 2.148909 3.520977 12 H 2.148909 0.976632 3.865285 3.525402 1.997080 13 C 3.092228 2.200000 2.971681 3.433735 2.522107 14 C 3.433735 2.971681 2.200000 3.092228 2.959798 15 C 3.807096 3.149601 4.116924 4.291769 3.880872 16 C 4.291769 4.116924 3.149601 3.807096 4.391714 17 O 4.575950 4.221840 4.221840 4.575950 4.795652 18 O 4.448809 3.652768 5.330965 5.311419 4.537929 19 O 5.311419 5.330965 3.652768 4.448809 5.445824 20 H 3.741347 2.544876 3.443612 4.123496 2.370076 21 H 4.123496 3.443612 2.544876 3.741347 2.975405 22 H 1.070000 2.249630 3.610238 2.365864 3.384774 23 H 2.365864 3.610238 2.249630 1.070000 4.031150 6 7 8 9 10 6 H 0.000000 7 H 1.805782 0.000000 8 C 2.396574 2.352459 0.000000 9 H 2.583078 3.101902 1.119822 0.000000 10 H 3.101902 2.462545 1.119817 1.805782 0.000000 11 H 4.244883 4.136027 1.997080 2.349858 2.278744 12 H 2.349858 2.278744 3.520977 4.244883 4.136027 13 C 2.526014 3.595923 2.959798 3.153831 4.041060 14 C 3.153831 4.041060 2.522107 2.526014 3.595923 15 C 3.854073 4.872422 4.391714 4.597221 5.452338 16 C 4.597221 5.452338 3.880872 3.854073 4.872422 17 O 4.847011 5.854260 4.795652 4.847011 5.854260 18 O 4.363142 5.379422 5.445824 5.701580 6.463791 19 O 5.701580 6.463791 4.537929 4.363142 5.379422 20 H 1.916521 3.428587 2.975405 2.912385 4.042245 21 H 2.912385 4.042245 2.370076 1.916521 3.428587 22 H 4.317559 3.419594 4.031150 5.075949 4.299436 23 H 5.075949 4.299436 3.384774 4.317559 3.419594 11 12 13 14 15 11 H 0.000000 12 H 4.838102 0.000000 13 C 3.709243 2.660742 0.000000 14 C 2.660742 3.709243 1.380486 0.000000 15 C 4.791506 3.345900 1.497729 2.366377 0.000000 16 C 3.345900 4.791506 2.366377 1.497729 2.431425 17 O 4.633379 4.633379 2.340227 2.340227 1.484208 18 O 6.093929 3.450334 2.573222 3.717638 1.430000 19 O 3.450334 6.093929 3.717638 2.573222 3.837318 20 H 4.136154 2.846162 1.070000 1.927423 2.237450 21 H 2.846162 4.136154 1.927423 1.070000 3.087520 22 H 4.453466 2.547590 3.950673 4.406257 4.403205 23 H 2.547590 4.453466 4.406257 3.950673 5.108220 16 17 18 19 20 16 C 0.000000 17 O 1.484208 0.000000 18 O 3.837318 2.659795 0.000000 19 O 1.430000 2.659795 5.215095 0.000000 20 H 3.087520 3.093881 2.992982 4.320523 0.000000 21 H 2.237450 3.093881 4.320523 2.992982 1.861708 22 H 5.108220 5.223650 4.812567 6.127289 4.630910 23 H 4.403205 5.223650 6.127289 4.812567 5.155559 21 22 23 21 H 0.000000 22 H 5.155559 0.000000 23 H 4.630910 2.757929 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438713 -1.826733 0.807202 2 6 0 -0.152103 -1.437422 1.445465 3 6 0 -0.152103 -1.437422 -1.445465 4 6 0 -1.438713 -1.826733 -0.807202 5 6 0 1.040570 -1.999245 0.869034 6 1 0 1.979723 -1.559380 1.291539 7 1 0 0.972032 -3.056636 1.231273 8 6 0 1.040570 -1.999245 -0.869034 9 1 0 1.979723 -1.559380 -1.291539 10 1 0 0.972032 -3.056636 -1.231273 11 1 0 -0.077197 -1.419268 -2.419051 12 1 0 -0.077197 -1.419268 2.419051 13 6 0 0.616682 0.480549 0.690243 14 6 0 0.616682 0.480549 -0.690243 15 6 0 -0.071287 1.702749 1.215712 16 6 0 -0.071287 1.702749 -1.215712 17 8 0 -0.284459 2.527051 0.000000 18 8 0 -0.130674 2.025499 2.607548 19 8 0 -0.130674 2.025499 -2.607548 20 1 0 1.642156 0.292378 0.930854 21 1 0 1.642156 0.292378 -0.930854 22 1 0 -2.304377 -2.088672 1.378964 23 1 0 -2.304377 -2.088672 -1.378964 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0414500 0.7402855 0.5366977 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 767.1729422082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.268783835 A.U. after 17 cycles Convg = 0.8580D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45486139. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4. 36 vectors produced by pass 0 Test12= 1.08D-10 2.56D-07 XBig12= 1.06D-01 8.54D-02. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.08D-10 2.56D-07 XBig12= 3.63D-02 4.82D-02. 36 vectors produced by pass 2 Test12= 1.08D-10 2.56D-07 XBig12= 1.12D-03 6.51D-03. 36 vectors produced by pass 3 Test12= 1.08D-10 2.56D-07 XBig12= 2.24D-05 7.87D-04. 36 vectors produced by pass 4 Test12= 1.08D-10 2.56D-07 XBig12= 3.29D-07 1.10D-04. 26 vectors produced by pass 5 Test12= 1.08D-10 2.56D-07 XBig12= 3.64D-09 6.69D-06. 2 vectors produced by pass 6 Test12= 1.08D-10 2.56D-07 XBig12= 3.11D-11 5.97D-07. Inverted reduced A of dimension 208 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -20.55847 -20.47829 -20.47793 -11.39173 -11.39108 Alpha occ. eigenvalues -- -11.25147 -11.25125 -11.24045 -11.23983 -11.22869 Alpha occ. eigenvalues -- -11.22833 -11.22020 -11.22000 -1.44049 -1.29261 Alpha occ. eigenvalues -- -1.27793 -1.17040 -1.12157 -1.08051 -1.00159 Alpha occ. eigenvalues -- -0.95279 -0.88095 -0.84727 -0.82477 -0.78714 Alpha occ. eigenvalues -- -0.73542 -0.72908 -0.67209 -0.65842 -0.63868 Alpha occ. eigenvalues -- -0.62227 -0.62153 -0.60010 -0.58111 -0.56687 Alpha occ. eigenvalues -- -0.56374 -0.55439 -0.53649 -0.53258 -0.48494 Alpha occ. eigenvalues -- -0.47337 -0.45669 -0.45171 -0.44496 -0.42081 Alpha occ. eigenvalues -- -0.34247 -0.33127 Alpha virt. eigenvalues -- 0.01577 0.06372 0.10900 0.14652 0.21310 Alpha virt. eigenvalues -- 0.22087 0.24570 0.25975 0.27355 0.27548 Alpha virt. eigenvalues -- 0.29453 0.32770 0.32841 0.33890 0.34359 Alpha virt. eigenvalues -- 0.34981 0.38551 0.39313 0.40428 0.41540 Alpha virt. eigenvalues -- 0.42297 0.43260 0.46396 0.51263 0.55267 Alpha virt. eigenvalues -- 0.57219 0.59164 0.65276 0.80505 0.84577 Alpha virt. eigenvalues -- 0.88476 0.90524 0.93909 0.95632 0.96020 Alpha virt. eigenvalues -- 0.96734 0.96954 0.98428 0.99701 1.01422 Alpha virt. eigenvalues -- 1.01813 1.02353 1.05562 1.08009 1.09471 Alpha virt. eigenvalues -- 1.14400 1.14599 1.16743 1.18290 1.20377 Alpha virt. eigenvalues -- 1.23446 1.24312 1.27324 1.28050 1.29417 Alpha virt. eigenvalues -- 1.30845 1.33072 1.33686 1.36127 1.36228 Alpha virt. eigenvalues -- 1.39953 1.40007 1.47889 1.49462 1.49847 Alpha virt. eigenvalues -- 1.56021 1.57282 1.62553 1.69371 1.74676 Alpha virt. eigenvalues -- 1.78757 1.79800 1.84372 1.91530 1.92471 Alpha virt. eigenvalues -- 1.92617 1.98723 2.00217 2.01435 2.05415 Alpha virt. eigenvalues -- 2.09118 2.16430 2.20759 2.34145 2.35412 Alpha virt. eigenvalues -- 2.78717 3.15786 3.20401 3.50676 3.52757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190943 0.408670 -0.068532 0.469723 -0.103937 0.004328 2 C 0.408670 5.412796 -0.016041 -0.068532 0.199975 -0.049746 3 C -0.068532 -0.016041 5.412796 0.408670 -0.047889 0.001202 4 C 0.469723 -0.068532 0.408670 5.190943 0.002382 -0.000058 5 C -0.103937 0.199975 -0.047889 0.002382 5.497324 0.384257 6 H 0.004328 -0.049746 0.001202 -0.000058 0.384257 0.503005 7 H -0.005074 -0.080877 0.002329 0.001089 0.398515 -0.025298 8 C 0.002382 -0.047889 0.199975 -0.103937 0.279258 -0.023073 9 H -0.000058 0.001202 -0.049746 0.004328 -0.023073 -0.000854 10 H 0.001089 0.002329 -0.080877 -0.005074 -0.026801 0.000969 11 H 0.001473 -0.000176 0.402588 -0.029462 0.002883 -0.000032 12 H -0.029462 0.402588 -0.000176 0.001473 -0.055299 -0.001799 13 C -0.008102 0.106919 -0.015025 -0.007348 -0.086496 -0.011205 14 C -0.007348 -0.015025 0.106919 -0.008102 -0.005988 0.001801 15 C -0.000546 -0.002183 0.000667 -0.000150 -0.000472 0.000165 16 C -0.000150 0.000667 -0.002183 -0.000546 -0.000053 -0.000018 17 O 0.000001 0.000112 0.000112 0.000001 -0.000011 -0.000001 18 O -0.000004 -0.000581 0.000000 0.000001 -0.000006 -0.000003 19 O 0.000001 0.000000 -0.000581 -0.000004 0.000000 0.000000 20 H 0.000114 -0.010902 0.001951 -0.000011 -0.007340 0.003753 21 H -0.000011 0.001951 -0.010902 0.000114 -0.000511 -0.000482 22 H 0.385670 -0.033236 0.000979 -0.021328 0.001769 -0.000033 23 H -0.021328 0.000979 -0.033236 0.385670 0.000052 0.000000 7 8 9 10 11 12 1 C -0.005074 0.002382 -0.000058 0.001089 0.001473 -0.029462 2 C -0.080877 -0.047889 0.001202 0.002329 -0.000176 0.402588 3 C 0.002329 0.199975 -0.049746 -0.080877 0.402588 -0.000176 4 C 0.001089 -0.103937 0.004328 -0.005074 -0.029462 0.001473 5 C 0.398515 0.279258 -0.023073 -0.026801 0.002883 -0.055299 6 H -0.025298 -0.023073 -0.000854 0.000969 -0.000032 -0.001799 7 H 0.503763 -0.026801 0.000969 -0.002828 -0.000024 -0.000964 8 C -0.026801 5.497324 0.384257 0.398515 -0.055299 0.002883 9 H 0.000969 0.384257 0.503005 -0.025298 -0.001799 -0.000032 10 H -0.002828 0.398515 -0.025298 0.503763 -0.000964 -0.000024 11 H -0.000024 -0.055299 -0.001799 -0.000964 0.406732 0.000003 12 H -0.000964 0.002883 -0.000032 -0.000024 0.000003 0.406732 13 C 0.004570 -0.005988 0.001801 -0.000066 0.000188 -0.007270 14 C -0.000066 -0.086496 -0.011205 0.004570 -0.007270 0.000188 15 C -0.000006 -0.000053 -0.000018 0.000002 -0.000004 0.000338 16 C 0.000002 -0.000472 0.000165 -0.000006 0.000338 -0.000004 17 O 0.000000 -0.000011 -0.000001 0.000000 0.000001 0.000001 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000425 19 O 0.000000 -0.000006 -0.000003 0.000000 0.000425 0.000000 20 H 0.000171 -0.000511 -0.000482 0.000043 -0.000020 0.000035 21 H 0.000043 -0.007340 0.003753 0.000171 0.000035 -0.000020 22 H 0.000024 0.000052 0.000000 -0.000009 -0.000010 -0.000430 23 H -0.000009 0.001769 -0.000033 0.000024 -0.000430 -0.000010 13 14 15 16 17 18 1 C -0.008102 -0.007348 -0.000546 -0.000150 0.000001 -0.000004 2 C 0.106919 -0.015025 -0.002183 0.000667 0.000112 -0.000581 3 C -0.015025 0.106919 0.000667 -0.002183 0.000112 0.000000 4 C -0.007348 -0.008102 -0.000150 -0.000546 0.000001 0.000001 5 C -0.086496 -0.005988 -0.000472 -0.000053 -0.000011 -0.000006 6 H -0.011205 0.001801 0.000165 -0.000018 -0.000001 -0.000003 7 H 0.004570 -0.000066 -0.000006 0.000002 0.000000 0.000000 8 C -0.005988 -0.086496 -0.000053 -0.000472 -0.000011 0.000000 9 H 0.001801 -0.011205 -0.000018 0.000165 -0.000001 0.000000 10 H -0.000066 0.004570 0.000002 -0.000006 0.000000 0.000000 11 H 0.000188 -0.007270 -0.000004 0.000338 0.000001 0.000000 12 H -0.007270 0.000188 0.000338 -0.000004 0.000001 0.000425 13 C 6.023196 0.073944 0.164525 -0.074725 -0.091733 -0.053031 14 C 0.073944 6.023196 -0.074725 0.164525 -0.091733 0.001892 15 C 0.164525 -0.074725 4.667245 -0.072317 0.205749 0.422641 16 C -0.074725 0.164525 -0.072317 4.667245 0.205749 0.000087 17 O -0.091733 -0.091733 0.205749 0.205749 8.404765 -0.011281 18 O -0.053031 0.001892 0.422641 0.000087 -0.011281 8.138362 19 O 0.001892 -0.053031 0.000087 0.422641 -0.011281 0.000000 20 H 0.404270 -0.081574 -0.025946 0.005875 0.001148 -0.000882 21 H -0.081574 0.404270 0.005875 -0.025946 0.001148 -0.000015 22 H 0.000353 -0.000038 -0.000004 0.000000 0.000000 -0.000001 23 H -0.000038 0.000353 0.000000 -0.000004 0.000000 0.000000 19 20 21 22 23 1 C 0.000001 0.000114 -0.000011 0.385670 -0.021328 2 C 0.000000 -0.010902 0.001951 -0.033236 0.000979 3 C -0.000581 0.001951 -0.010902 0.000979 -0.033236 4 C -0.000004 -0.000011 0.000114 -0.021328 0.385670 5 C 0.000000 -0.007340 -0.000511 0.001769 0.000052 6 H 0.000000 0.003753 -0.000482 -0.000033 0.000000 7 H 0.000000 0.000171 0.000043 0.000024 -0.000009 8 C -0.000006 -0.000511 -0.007340 0.000052 0.001769 9 H -0.000003 -0.000482 0.003753 0.000000 -0.000033 10 H 0.000000 0.000043 0.000171 -0.000009 0.000024 11 H 0.000425 -0.000020 0.000035 -0.000010 -0.000430 12 H 0.000000 0.000035 -0.000020 -0.000430 -0.000010 13 C 0.001892 0.404270 -0.081574 0.000353 -0.000038 14 C -0.053031 -0.081574 0.404270 -0.000038 0.000353 15 C 0.000087 -0.025946 0.005875 -0.000004 0.000000 16 C 0.422641 0.005875 -0.025946 0.000000 -0.000004 17 O -0.011281 0.001148 0.001148 0.000000 0.000000 18 O 0.000000 -0.000882 -0.000015 -0.000001 0.000000 19 O 8.138362 -0.000015 -0.000882 0.000000 -0.000001 20 H -0.000015 0.426617 -0.005579 -0.000002 0.000000 21 H -0.000882 -0.005579 0.426617 0.000000 -0.000002 22 H 0.000000 -0.000002 0.000000 0.404425 0.000248 23 H -0.000001 0.000000 -0.000002 0.000248 0.404425 Mulliken atomic charges: 1 1 C -0.219839 2 C -0.212999 3 C -0.212999 4 C -0.219839 5 C -0.408538 6 H 0.213122 7 H 0.230472 8 C -0.408538 9 H 0.213122 10 H 0.230472 11 H 0.280823 12 H 0.280823 13 C -0.339057 14 C -0.339057 15 C 0.709130 16 C 0.709130 17 O -0.612737 18 O -0.497603 19 O -0.497603 20 H 0.289287 21 H 0.289287 22 H 0.261570 23 H 0.261570 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041731 2 C 0.067825 3 C 0.067825 4 C 0.041731 5 C 0.035057 8 C 0.035057 13 C -0.049770 14 C -0.049770 15 C 0.709130 16 C 0.709130 17 O -0.612737 18 O -0.497603 19 O -0.497603 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.706760 2 C -0.366095 3 C -0.366095 4 C -0.706760 5 C -1.296920 6 H 0.431963 7 H 0.591211 8 C -1.296920 9 H 0.431963 10 H 0.591211 11 H 0.632254 12 H 0.632254 13 C -0.290478 14 C -0.290478 15 C 0.097501 16 C 0.097501 17 O -0.671523 18 O -0.016847 19 O -0.016847 20 H 0.491220 21 H 0.491220 22 H 0.768711 23 H 0.768711 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.061951 2 C 0.266159 3 C 0.266159 4 C 0.061951 5 C -0.273745 6 H 0.000000 7 H 0.000000 8 C -0.273745 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.200742 14 C 0.200742 15 C 0.097501 16 C 0.097501 17 O -0.671523 18 O -0.016847 19 O -0.016847 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2223.8485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4980 Y= -7.7437 Z= 0.0000 Tot= 7.8873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.5959 YY= -88.6352 ZZ= -91.3421 XY= 5.1663 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.5952 YY= -5.4442 ZZ= -8.1510 XY= 5.1663 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2900 YYY= -22.2350 ZZZ= 0.0000 XYY= 0.7589 XXY= 0.1726 XXZ= 0.0000 XZZ= 1.6045 YZZ= -53.3356 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.0209 YYYY= -1628.3937 ZZZZ= -1090.6710 XXXY= 23.5263 XXXZ= 0.0000 YYYX= 19.0097 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -303.5066 XXZZ= -209.8174 YYZZ= -480.7025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 16.2014 N-N= 7.671729422082D+02 E-N=-2.948996986727D+03 KE= 6.018629506059D+02 Symmetry A' KE= 3.392151007264D+02 Symmetry A" KE= 2.626478498794D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.128 20.447 106.522 0.000 0.000 153.357 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.019835664 0.057944614 0.108038833 2 6 0.024890129 -0.070208266 0.124393207 3 6 0.024890129 -0.070208266 -0.124393207 4 6 0.019835664 0.057944614 -0.108038833 5 6 -0.055431462 0.051334156 0.052456965 6 1 -0.013792079 -0.020631923 0.013718095 7 1 0.012418157 0.016536942 0.019602019 8 6 -0.055431462 0.051334156 -0.052456965 9 1 -0.013792079 -0.020631923 -0.013718095 10 1 0.012418157 0.016536942 -0.019602019 11 1 0.016285622 -0.006740705 0.100116283 12 1 0.016285622 -0.006740705 -0.100116283 13 6 -0.007091625 -0.025223208 -0.028729479 14 6 -0.007091625 -0.025223208 0.028729479 15 6 0.034231344 0.028321312 -0.135487459 16 6 0.034231344 0.028321312 0.135487459 17 8 -0.030070390 -0.024939792 0.000000000 18 8 -0.028202360 -0.004941763 0.209082069 19 8 -0.028202360 -0.004941763 -0.209082069 20 1 0.003335517 -0.010222039 -0.043498659 21 1 0.003335517 -0.010222039 0.043498659 22 1 0.008556289 -0.003699224 0.003223832 23 1 0.008556289 -0.003699224 -0.003223832 ------------------------------------------------------------------- Cartesian Forces: Max 0.209082069 RMS 0.060457480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.209613547 RMS 0.029064651 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00472 0.00239 0.00726 0.00783 0.00929 Eigenvalues --- 0.00965 0.01397 0.01423 0.01489 0.01604 Eigenvalues --- 0.01724 0.01935 0.02099 0.02236 0.02502 Eigenvalues --- 0.02694 0.02751 0.02970 0.03270 0.03344 Eigenvalues --- 0.03760 0.03787 0.04060 0.04574 0.04618 Eigenvalues --- 0.05018 0.05147 0.05381 0.06103 0.06688 Eigenvalues --- 0.06977 0.07010 0.08550 0.09799 0.10336 Eigenvalues --- 0.11414 0.12180 0.12954 0.13565 0.14350 Eigenvalues --- 0.14766 0.16020 0.17170 0.21401 0.24159 Eigenvalues --- 0.24871 0.26872 0.28135 0.29182 0.29391 Eigenvalues --- 0.29891 0.30179 0.30504 0.33110 0.35692 Eigenvalues --- 0.40829 0.40907 0.42073 0.43685 0.69449 Eigenvalues --- 0.694511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.45698046D-01 EMin=-4.72186766D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.03224297 RMS(Int)= 0.00053149 Iteration 2 RMS(Cart)= 0.00076233 RMS(Int)= 0.00018112 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00018112 Iteration 1 RMS(Cart)= 0.00002498 RMS(Int)= 0.00001061 Iteration 2 RMS(Cart)= 0.00000716 RMS(Int)= 0.00001165 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00001228 Iteration 4 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001248 ClnCor: largest displacement from symmetrization is 1.22D-05 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81202 -0.06011 0.00000 0.00408 0.00414 2.81615 R2 3.05078 -0.12428 0.00000 -0.14317 -0.14303 2.90775 R3 2.02201 -0.00099 0.00000 0.00012 0.00012 2.02213 R4 2.71910 0.05020 0.00000 0.02122 0.02122 2.74032 R5 1.84557 0.09962 0.00000 0.02848 0.02848 1.87405 R6 4.15740 -0.03255 0.00000 0.00000 0.00000 4.15740 R7 2.81202 -0.06011 0.00000 0.00408 0.00414 2.81615 R8 2.71910 0.05020 0.00000 0.02122 0.02122 2.74032 R9 1.84557 0.09962 0.00000 0.02848 0.02848 1.87405 R10 4.15740 -0.03255 0.00000 0.00000 0.00000 4.15740 R11 2.02201 -0.00099 0.00000 0.00012 0.00012 2.02213 R12 2.11616 -0.02796 0.00000 -0.01270 -0.01270 2.10346 R13 2.11615 -0.01877 0.00000 -0.00885 -0.00885 2.10729 R14 3.28447 -0.05666 0.00000 -0.03051 -0.03083 3.25364 R15 4.47880 0.00760 0.00000 0.02400 0.02426 4.50305 R16 2.11616 -0.02796 0.00000 -0.01270 -0.01270 2.10346 R17 2.11615 -0.01877 0.00000 -0.00885 -0.00885 2.10729 R18 4.47880 0.00760 0.00000 0.02400 0.02426 4.50305 R19 2.60874 0.00655 0.00000 0.02119 0.02184 2.63058 R20 2.83030 -0.02133 0.00000 -0.00038 -0.00021 2.83009 R21 2.02201 0.01109 0.00000 0.00431 0.00424 2.02625 R22 2.83030 -0.02133 0.00000 -0.00037 -0.00021 2.83009 R23 2.02201 0.01109 0.00000 0.00431 0.00424 2.02625 R24 2.80475 -0.04593 0.00000 -0.02497 -0.02536 2.77938 R25 2.70231 -0.20961 0.00000 -0.15460 -0.15460 2.54771 R26 2.80475 -0.04593 0.00000 -0.02497 -0.02536 2.77938 R27 2.70231 -0.20961 0.00000 -0.15460 -0.15460 2.54771 A1 2.01410 0.01788 0.00000 0.01642 0.01637 2.03047 A2 2.13454 -0.00571 0.00000 -0.01446 -0.01448 2.12007 A3 2.13454 -0.01216 0.00000 -0.00196 -0.00198 2.13256 A4 2.02940 -0.00106 0.00000 -0.01291 -0.01291 2.01649 A5 2.09297 0.00174 0.00000 0.00002 0.00003 2.09300 A6 1.96382 -0.01008 0.00000 -0.00040 -0.00024 1.96358 A7 1.92095 0.00340 0.00000 0.00336 0.00325 1.92420 A8 1.48391 0.01156 0.00000 0.01314 0.01310 1.49701 A9 1.87466 -0.00398 0.00000 0.00155 0.00143 1.87608 A10 2.02940 -0.00106 0.00000 -0.01291 -0.01291 2.01649 A11 2.09297 0.00174 0.00000 0.00002 0.00003 2.09300 A12 1.96382 -0.01008 0.00000 -0.00040 -0.00024 1.96358 A13 1.92095 0.00340 0.00000 0.00336 0.00325 1.92420 A14 1.48391 0.01156 0.00000 0.01314 0.01310 1.49701 A15 1.87466 -0.00398 0.00000 0.00155 0.00143 1.87608 A16 2.01410 0.01788 0.00000 0.01642 0.01637 2.03047 A17 2.13454 -0.01216 0.00000 -0.00196 -0.00198 2.13256 A18 2.13454 -0.00571 0.00000 -0.01446 -0.01448 2.12007 A19 1.97212 -0.00451 0.00000 -0.00314 -0.00310 1.96902 A20 1.76030 0.02137 0.00000 0.01294 0.01289 1.77319 A21 1.98298 -0.01376 0.00000 -0.00858 -0.00848 1.97449 A22 1.39226 -0.02178 0.00000 -0.01285 -0.01274 1.37952 A23 1.87568 -0.00307 0.00000 0.00027 0.00030 1.87598 A24 1.95767 0.01336 0.00000 0.00705 0.00700 1.96467 A25 0.92415 0.00609 0.00000 0.00440 0.00438 0.92853 A26 1.90020 -0.01308 0.00000 -0.00802 -0.00808 1.89212 A27 2.73912 0.00131 0.00000 0.00452 0.00457 2.74369 A28 1.59688 0.01451 0.00000 0.00536 0.00533 1.60221 A29 1.98298 -0.01376 0.00000 -0.00858 -0.00848 1.97449 A30 1.97212 -0.00451 0.00000 -0.00314 -0.00310 1.96902 A31 1.76030 0.02137 0.00000 0.01294 0.01289 1.77319 A32 1.39226 -0.02178 0.00000 -0.01285 -0.01274 1.37952 A33 1.95767 0.01336 0.00000 0.00704 0.00700 1.96467 A34 1.90020 -0.01308 0.00000 -0.00802 -0.00808 1.89212 A35 1.59688 0.01451 0.00000 0.00536 0.00533 1.60221 A36 1.87568 -0.00307 0.00000 0.00027 0.00030 1.87598 A37 0.92415 0.00609 0.00000 0.00440 0.00438 0.92853 A38 2.73912 0.00131 0.00000 0.00452 0.00457 2.74369 A39 1.92121 -0.00886 0.00000 -0.00992 -0.01001 1.91119 A40 2.01581 0.01188 0.00000 0.05241 0.05249 2.06830 A41 1.67538 -0.00229 0.00000 -0.00334 -0.00320 1.67218 A42 1.92927 -0.01453 0.00000 -0.01137 -0.01167 1.91760 A43 1.79761 0.01577 0.00000 -0.00111 -0.00135 1.79625 A44 2.09999 -0.00060 0.00000 -0.03056 -0.03084 2.06915 A45 1.92121 -0.00886 0.00000 -0.00992 -0.01001 1.91119 A46 2.01581 0.01188 0.00000 0.05241 0.05249 2.06830 A47 1.67538 -0.00229 0.00000 -0.00334 -0.00320 1.67218 A48 1.92927 -0.01453 0.00000 -0.01137 -0.01167 1.91760 A49 1.79761 0.01577 0.00000 -0.00111 -0.00135 1.79625 A50 2.09999 -0.00060 0.00000 -0.03056 -0.03084 2.06915 A51 1.80473 0.01896 0.00000 0.01145 0.01179 1.81653 A52 2.14687 0.02297 0.00000 0.02443 0.02427 2.17114 A53 2.29953 -0.03726 0.00000 -0.03299 -0.03327 2.26626 A54 1.80473 0.01896 0.00000 0.01145 0.01179 1.81653 A55 2.14687 0.02297 0.00000 0.02443 0.02427 2.17114 A56 2.29953 -0.03726 0.00000 -0.03299 -0.03327 2.26626 A57 1.91968 -0.00634 0.00000 0.00097 0.00080 1.92048 A58 1.49162 0.00772 0.00000 0.00966 0.00955 1.50117 A59 1.49162 0.00772 0.00000 0.00966 0.00955 1.50117 D1 -0.75394 -0.00210 0.00000 -0.00977 -0.00976 -0.76370 D2 -3.13649 -0.00893 0.00000 0.00181 0.00180 -3.13469 D3 0.91696 0.00596 0.00000 -0.00012 -0.00013 0.91683 D4 2.38766 0.00313 0.00000 -0.02342 -0.02338 2.36428 D5 0.00510 -0.00369 0.00000 -0.01184 -0.01181 -0.00671 D6 -2.22464 0.01119 0.00000 -0.01377 -0.01375 -2.23838 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00523 0.00000 -0.01365 -0.01372 3.12787 D9 -3.14159 -0.00523 0.00000 0.01364 0.01372 -3.12787 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99683 -0.00884 0.00000 -0.00168 -0.00174 2.99509 D12 -1.28934 -0.00240 0.00000 0.00452 0.00449 -1.28485 D13 0.74079 -0.01122 0.00000 -0.00104 -0.00120 0.73959 D14 2.26159 -0.00205 0.00000 0.00091 0.00085 2.26244 D15 -0.83282 -0.00313 0.00000 -0.01272 -0.01273 -0.84556 D16 1.16419 0.00331 0.00000 -0.00652 -0.00650 1.15769 D17 -3.08887 -0.00550 0.00000 -0.01208 -0.01219 -3.10106 D18 -1.56807 0.00366 0.00000 -0.01013 -0.01014 -1.57821 D19 1.03004 -0.00320 0.00000 -0.00634 -0.00642 1.02362 D20 3.02705 0.00325 0.00000 -0.00014 -0.00019 3.02686 D21 -1.22601 -0.00557 0.00000 -0.00570 -0.00588 -1.23189 D22 0.29479 0.00360 0.00000 -0.00375 -0.00383 0.29096 D23 -0.86859 0.00847 0.00000 0.01361 0.01357 -0.85502 D24 1.33098 -0.00948 0.00000 0.03146 0.03163 1.36262 D25 -2.72225 -0.00581 0.00000 0.01832 0.01845 -2.70380 D26 1.16330 0.01107 0.00000 0.00504 0.00503 1.16833 D27 -2.92030 -0.00688 0.00000 0.02289 0.02309 -2.89722 D28 -0.69035 -0.00321 0.00000 0.00975 0.00990 -0.68045 D29 3.07418 0.01805 0.00000 0.01256 0.01247 3.08665 D30 -1.00943 0.00010 0.00000 0.03041 0.03053 -0.97890 D31 1.22053 0.00377 0.00000 0.01727 0.01734 1.23787 D32 0.75394 0.00210 0.00000 0.00977 0.00976 0.76370 D33 -2.38766 -0.00313 0.00000 0.02342 0.02338 -2.36428 D34 3.13649 0.00893 0.00000 -0.00181 -0.00180 3.13469 D35 -0.00510 0.00369 0.00000 0.01184 0.01181 0.00671 D36 -0.91696 -0.00596 0.00000 0.00013 0.00013 -0.91683 D37 2.22464 -0.01119 0.00000 0.01377 0.01375 2.23838 D38 -0.74079 0.01122 0.00000 0.00104 0.00120 -0.73959 D39 -2.99683 0.00884 0.00000 0.00168 0.00174 -2.99509 D40 1.28934 0.00240 0.00000 -0.00452 -0.00449 1.28485 D41 -2.26159 0.00205 0.00000 -0.00091 -0.00085 -2.26244 D42 3.08887 0.00550 0.00000 0.01208 0.01219 3.10106 D43 0.83282 0.00313 0.00000 0.01272 0.01273 0.84556 D44 -1.16419 -0.00331 0.00000 0.00652 0.00650 -1.15769 D45 1.56807 -0.00366 0.00000 0.01013 0.01014 1.57821 D46 1.22601 0.00557 0.00000 0.00570 0.00588 1.23189 D47 -1.03004 0.00320 0.00000 0.00634 0.00642 -1.02362 D48 -3.02705 -0.00325 0.00000 0.00014 0.00019 -3.02686 D49 -0.29479 -0.00360 0.00000 0.00375 0.00383 -0.29096 D50 0.86859 -0.00847 0.00000 -0.01361 -0.01357 0.85502 D51 -1.33098 0.00948 0.00000 -0.03146 -0.03163 -1.36262 D52 2.72225 0.00581 0.00000 -0.01832 -0.01845 2.70380 D53 -1.16330 -0.01107 0.00000 -0.00503 -0.00503 -1.16833 D54 2.92030 0.00688 0.00000 -0.02289 -0.02309 2.89722 D55 0.69035 0.00321 0.00000 -0.00975 -0.00990 0.68045 D56 -3.07418 -0.01805 0.00000 -0.01255 -0.01247 -3.08665 D57 1.00943 -0.00010 0.00000 -0.03040 -0.03053 0.97890 D58 -1.22053 -0.00377 0.00000 -0.01727 -0.01734 -1.23787 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.26334 -0.00653 0.00000 -0.00570 -0.00562 2.25772 D61 -1.94630 -0.01068 0.00000 -0.00628 -0.00626 -1.95256 D62 1.38729 -0.01666 0.00000 -0.01121 -0.01113 1.37616 D63 -2.26334 0.00653 0.00000 0.00570 0.00562 -2.25772 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.07354 -0.00415 0.00000 -0.00058 -0.00065 2.07290 D66 -0.87605 -0.01014 0.00000 -0.00551 -0.00551 -0.88157 D67 1.94630 0.01068 0.00000 0.00628 0.00626 1.95256 D68 -2.07354 0.00415 0.00000 0.00058 0.00065 -2.07290 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.94960 -0.00599 0.00000 -0.00494 -0.00487 -2.95446 D71 -1.38729 0.01666 0.00000 0.01121 0.01113 -1.37616 D72 0.87605 0.01014 0.00000 0.00551 0.00551 0.88157 D73 2.94960 0.00599 0.00000 0.00494 0.00487 2.95446 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.63975 0.00080 0.00000 0.01050 0.01064 -0.62911 D76 -2.89673 -0.01165 0.00000 0.00458 0.00475 -2.89198 D77 -2.27537 -0.00271 0.00000 0.00769 0.00772 -2.26765 D78 1.34531 -0.01479 0.00000 0.00143 0.00161 1.34692 D79 0.63975 -0.00080 0.00000 -0.01050 -0.01064 0.62911 D80 -1.34531 0.01479 0.00000 -0.00143 -0.00161 -1.34692 D81 2.89673 0.01165 0.00000 -0.00458 -0.00475 2.89198 D82 2.27537 0.00271 0.00000 -0.00769 -0.00772 2.26765 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.24768 -0.00242 0.00000 0.05257 0.05241 2.30009 D85 -1.77054 -0.00133 0.00000 0.00723 0.00716 -1.76338 D86 -2.24768 0.00242 0.00000 -0.05257 -0.05241 -2.30009 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.26496 0.00109 0.00000 -0.04533 -0.04524 2.21972 D89 1.77054 0.00133 0.00000 -0.00723 -0.00716 1.76338 D90 -2.26496 -0.00109 0.00000 0.04534 0.04524 -2.21972 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.34743 0.01987 0.00000 -0.01643 -0.01683 -2.36427 D93 1.03511 0.00898 0.00000 -0.02124 -0.02180 1.01332 D94 -0.15197 0.00482 0.00000 0.00245 0.00230 -0.14967 D95 -3.05261 -0.00607 0.00000 -0.00235 -0.00266 -3.05527 D96 1.93931 0.01335 0.00000 -0.03264 -0.03196 1.90734 D97 -0.96133 0.00247 0.00000 -0.03744 -0.03693 -0.99826 D98 0.39668 0.00882 0.00000 -0.00376 -0.00391 0.39277 D99 -1.56225 0.01549 0.00000 0.00783 0.00777 -1.55449 D100 2.56526 0.02182 0.00000 0.04425 0.04366 2.60892 D101 2.34743 -0.01987 0.00000 0.01643 0.01683 2.36427 D102 -1.03511 -0.00898 0.00000 0.02124 0.02180 -1.01332 D103 0.15197 -0.00482 0.00000 -0.00246 -0.00230 0.14967 D104 3.05261 0.00607 0.00000 0.00235 0.00266 3.05527 D105 -1.93931 -0.01335 0.00000 0.03264 0.03196 -1.90734 D106 0.96133 -0.00247 0.00000 0.03744 0.03693 0.99826 D107 -0.39668 -0.00882 0.00000 0.00376 0.00391 -0.39277 D108 1.56225 -0.01549 0.00000 -0.00783 -0.00777 1.55449 D109 -2.56526 -0.02182 0.00000 -0.04425 -0.04366 -2.60892 D110 0.24972 -0.00779 0.00000 -0.00283 -0.00261 0.24711 D111 3.11974 0.01796 0.00000 0.01524 0.01496 3.13470 D112 -0.24972 0.00779 0.00000 0.00283 0.00261 -0.24711 D113 -3.11974 -0.01796 0.00000 -0.01524 -0.01496 -3.13470 Item Value Threshold Converged? Maximum Force 0.209614 0.000450 NO RMS Force 0.028951 0.000300 NO Maximum Displacement 0.191422 0.001800 NO RMS Displacement 0.032079 0.001200 NO Predicted change in Energy=-1.014904D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837448 -1.365755 -0.769357 2 6 0 -1.406335 -0.101697 -1.430514 3 6 0 -1.406335 -0.101697 1.430514 4 6 0 -1.837448 -1.365755 0.769357 5 6 0 -1.946630 1.117494 -0.860877 6 1 0 -1.484133 2.035434 -1.288053 7 1 0 -3.004025 1.080064 -1.213062 8 6 0 -1.946630 1.117494 0.860877 9 1 0 -1.484133 2.035434 1.288053 10 1 0 -3.004025 1.080064 1.213062 11 1 0 -1.391944 -0.041116 2.420262 12 1 0 -1.391944 -0.041116 -2.420262 13 6 0 0.541103 0.611048 -0.696023 14 6 0 0.541103 0.611048 0.696023 15 6 0 1.783391 -0.052623 -1.205056 16 6 0 1.783391 -0.052623 1.205056 17 8 0 2.603329 -0.249480 0.000000 18 8 0 2.128097 -0.128043 -2.506251 19 8 0 2.128097 -0.128043 2.506251 20 1 0 0.376389 1.643095 -0.935725 21 1 0 0.376389 1.643095 0.935725 22 1 0 -2.141512 -2.218795 -1.339361 23 1 0 -2.141512 -2.218795 1.339361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490245 0.000000 3 C 2.573545 2.861028 0.000000 4 C 1.538714 2.573545 1.490245 0.000000 5 C 2.487332 1.450114 2.651192 2.972559 0.000000 6 H 3.458607 2.143286 3.458899 3.990720 1.113102 7 H 2.745871 1.999114 3.307215 3.357517 1.115132 8 C 2.972559 2.651192 1.450114 2.487332 1.721754 9 H 3.990720 3.458899 2.143286 3.458607 2.382103 10 H 3.357517 3.307215 1.999114 2.745871 2.328242 11 H 3.482357 3.851279 0.991704 2.163014 3.523624 12 H 2.163014 0.991704 3.851279 3.482357 2.020330 13 C 3.093643 2.199999 2.970299 3.422366 2.544107 14 C 3.422366 2.970299 2.199999 3.093643 2.978127 15 C 3.876161 3.198061 4.137994 4.328174 3.924372 16 C 4.328174 4.137994 3.198061 3.876161 4.421574 17 O 4.643111 4.259768 4.259768 4.643111 4.828236 18 O 4.502696 3.694606 5.290654 5.290282 4.567496 19 O 5.290282 5.290654 3.694606 4.502696 5.430683 20 H 3.739241 2.543073 3.438239 4.106282 2.382914 21 H 4.106282 3.438239 2.543073 3.739241 2.983363 22 H 1.070064 2.242967 3.562976 2.294956 3.376055 23 H 2.294956 3.562976 2.242967 1.070064 4.001231 6 7 8 9 10 6 H 0.000000 7 H 1.796783 0.000000 8 C 2.382103 2.328242 0.000000 9 H 2.576105 3.078698 1.113102 0.000000 10 H 3.078698 2.426125 1.115132 1.796783 0.000000 11 H 4.251136 4.129999 2.020330 2.366951 2.305033 12 H 2.366951 2.305033 3.523624 4.251136 4.129999 13 C 2.545771 3.613203 2.978127 3.172855 4.053703 14 C 3.172855 4.053703 2.544107 2.545771 3.613203 15 C 3.878606 4.919593 4.421574 4.610020 5.481754 16 C 4.610020 5.481754 3.924372 3.878606 4.919593 17 O 4.856671 5.889111 4.828236 4.856671 5.889111 18 O 4.383245 5.428677 5.430683 5.667943 6.452247 19 O 5.667943 6.452247 4.567496 4.383245 5.428677 20 H 1.933806 3.438185 2.983363 2.925860 4.044933 21 H 2.925860 4.044933 2.382914 1.933806 3.438185 22 H 4.305025 3.412089 4.001231 5.043205 4.259257 23 H 5.043205 4.259257 3.376055 4.305025 3.412089 11 12 13 14 15 11 H 0.000000 12 H 4.840524 0.000000 13 C 3.724677 2.671140 0.000000 14 C 2.671140 3.724677 1.392045 0.000000 15 C 4.819317 3.399943 1.497616 2.365975 0.000000 16 C 3.399943 4.819317 2.365975 1.497616 2.410111 17 O 4.675820 4.675820 2.340456 2.340456 1.470786 18 O 6.055475 3.522164 2.518280 3.649570 1.348191 19 O 3.522164 6.055475 3.649570 2.518280 3.728044 20 H 4.150447 2.857870 1.072245 1.937744 2.219832 21 H 2.857870 4.150447 1.937744 1.072245 3.072142 22 H 4.408957 2.544108 3.952002 4.398547 4.484998 23 H 2.544108 4.408957 4.398547 3.952002 5.154728 16 17 18 19 20 16 C 0.000000 17 O 1.470786 0.000000 18 O 3.728044 2.553799 0.000000 19 O 1.348191 2.553799 5.012503 0.000000 20 H 3.072142 3.068662 2.944820 4.248836 0.000000 21 H 2.219832 3.068662 4.248836 2.944820 1.871449 22 H 5.154728 5.309012 4.895144 6.114698 4.627844 23 H 4.484998 5.309012 6.114698 4.895144 5.141015 21 22 23 21 H 0.000000 22 H 5.141015 0.000000 23 H 4.627844 2.678722 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.424456 -1.876245 0.769357 2 6 0 -0.155462 -1.459886 1.430514 3 6 0 -0.155462 -1.459886 -1.430514 4 6 0 -1.424456 -1.876245 -0.769357 5 6 0 1.057352 -2.014346 0.860877 6 1 0 1.980617 -1.562572 1.288053 7 1 0 1.007608 -3.071233 1.213062 8 6 0 1.057352 -2.014346 -0.860877 9 1 0 1.980617 -1.562572 -1.288053 10 1 0 1.007608 -3.071233 -1.213062 11 1 0 -0.094718 -1.446202 -2.420262 12 1 0 -0.094718 -1.446202 2.420262 13 6 0 0.579919 0.479117 0.696023 14 6 0 0.579919 0.479117 -0.696023 15 6 0 -0.069237 1.729052 1.205056 16 6 0 -0.069237 1.729052 -1.205056 17 8 0 -0.256529 2.551228 0.000000 18 8 0 -0.140636 2.074613 2.506251 19 8 0 -0.140636 2.074613 -2.506251 20 1 0 1.609977 0.302393 0.935725 21 1 0 1.609977 0.302393 -0.935725 22 1 0 -2.280980 -2.170352 1.339361 23 1 0 -2.280980 -2.170352 -1.339361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0901902 0.7219027 0.5373317 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 771.4723311832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.368506387 A.U. after 16 cycles Convg = 0.8767D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.018142701 0.049764474 0.097213985 2 6 0.032982295 -0.051552228 0.107332712 3 6 0.032982295 -0.051552228 -0.107332712 4 6 0.018142701 0.049764474 -0.097213985 5 6 -0.050003653 0.042443291 0.047965749 6 1 -0.011644106 -0.017236499 0.012557103 7 1 0.011026262 0.014779677 0.016948673 8 6 -0.050003653 0.042443291 -0.047965749 9 1 -0.011644106 -0.017236499 -0.012557103 10 1 0.011026262 0.014779677 -0.016948673 11 1 0.013828365 -0.008433045 0.080758741 12 1 0.013828365 -0.008433045 -0.080758741 13 6 -0.019672475 -0.024185234 -0.027087058 14 6 -0.019672475 -0.024185234 0.027087058 15 6 0.034055765 0.025895773 -0.122571541 16 6 0.034055765 0.025895773 0.122571541 17 8 -0.025728920 -0.025356846 0.000000000 18 8 -0.027684286 -0.004867443 0.184233791 19 8 -0.027684286 -0.004867443 -0.184233791 20 1 0.003806666 -0.010289843 -0.040935928 21 1 0.003806666 -0.010289843 0.040935928 22 1 0.008026925 -0.003640501 0.002371398 23 1 0.008026925 -0.003640501 -0.002371398 ------------------------------------------------------------------- Cartesian Forces: Max 0.184233791 RMS 0.053283592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.184617724 RMS 0.025624862 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= -9.97D-02 DEPred=-1.01D-01 R= 9.83D-01 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0468D+00 Trust test= 9.83D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05690006 RMS(Int)= 0.01305875 Iteration 2 RMS(Cart)= 0.01380859 RMS(Int)= 0.00108967 Iteration 3 RMS(Cart)= 0.00007130 RMS(Int)= 0.00108834 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00108834 Iteration 1 RMS(Cart)= 0.00014140 RMS(Int)= 0.00005995 Iteration 2 RMS(Cart)= 0.00003962 RMS(Int)= 0.00006572 Iteration 3 RMS(Cart)= 0.00001110 RMS(Int)= 0.00006915 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00007023 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00007054 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81615 -0.05229 0.00828 0.00000 0.00864 2.82479 R2 2.90775 -0.11219 -0.28607 0.00000 -0.28530 2.62244 R3 2.02213 -0.00064 0.00024 0.00000 0.00024 2.02237 R4 2.74032 0.04247 0.04245 0.00000 0.04244 2.78276 R5 1.87405 0.08028 0.05696 0.00000 0.05696 1.93101 R6 4.15740 -0.03872 0.00000 0.00000 0.00000 4.15740 R7 2.81615 -0.05229 0.00828 0.00000 0.00864 2.82479 R8 2.74032 0.04247 0.04245 0.00000 0.04244 2.78276 R9 1.87405 0.08028 0.05696 0.00000 0.05696 1.93101 R10 4.15740 -0.03872 0.00000 0.00000 0.00000 4.15740 R11 2.02213 -0.00064 0.00024 0.00000 0.00024 2.02237 R12 2.10346 -0.02387 -0.02539 0.00000 -0.02539 2.07806 R13 2.10729 -0.01630 -0.01771 0.00000 -0.01771 2.08959 R14 3.25364 -0.05127 -0.06166 0.00000 -0.06363 3.19002 R15 4.50305 0.00459 0.04852 0.00000 0.05002 4.55308 R16 2.10346 -0.02387 -0.02539 0.00000 -0.02539 2.07806 R17 2.10729 -0.01630 -0.01771 0.00000 -0.01771 2.08959 R18 4.50305 0.00459 0.04852 0.00000 0.05002 4.55308 R19 2.63058 0.00733 0.04369 0.00000 0.04780 2.67839 R20 2.83009 -0.01606 -0.00043 0.00000 0.00049 2.83058 R21 2.02625 0.00986 0.00848 0.00000 0.00807 2.03432 R22 2.83009 -0.01606 -0.00043 0.00000 0.00049 2.83058 R23 2.02625 0.00986 0.00848 0.00000 0.00807 2.03432 R24 2.77938 -0.03918 -0.05073 0.00000 -0.05311 2.72627 R25 2.54771 -0.18462 -0.30919 0.00000 -0.30919 2.23852 R26 2.77938 -0.03918 -0.05073 0.00000 -0.05311 2.72627 R27 2.54771 -0.18462 -0.30919 0.00000 -0.30919 2.23852 A1 2.03047 0.01586 0.03275 0.00000 0.03247 2.06294 A2 2.12007 -0.00539 -0.02895 0.00000 -0.02905 2.09102 A3 2.13256 -0.01041 -0.00396 0.00000 -0.00408 2.12848 A4 2.01649 -0.00130 -0.02581 0.00000 -0.02576 1.99073 A5 2.09300 0.00146 0.00007 0.00000 0.00013 2.09313 A6 1.96358 -0.00995 -0.00048 0.00000 0.00048 1.96406 A7 1.92420 0.00351 0.00650 0.00000 0.00582 1.93002 A8 1.49701 0.01173 0.02620 0.00000 0.02596 1.52297 A9 1.87608 -0.00360 0.00285 0.00000 0.00212 1.87821 A10 2.01649 -0.00130 -0.02581 0.00000 -0.02576 1.99073 A11 2.09300 0.00146 0.00007 0.00000 0.00013 2.09313 A12 1.96358 -0.00995 -0.00048 0.00000 0.00048 1.96406 A13 1.92420 0.00351 0.00650 0.00000 0.00582 1.93002 A14 1.49701 0.01173 0.02620 0.00000 0.02596 1.52297 A15 1.87608 -0.00360 0.00285 0.00000 0.00212 1.87821 A16 2.03047 0.01586 0.03275 0.00000 0.03247 2.06294 A17 2.13256 -0.01041 -0.00396 0.00000 -0.00408 2.12848 A18 2.12007 -0.00539 -0.02895 0.00000 -0.02905 2.09102 A19 1.96902 -0.00458 -0.00621 0.00000 -0.00597 1.96305 A20 1.77319 0.01985 0.02578 0.00000 0.02548 1.79866 A21 1.97449 -0.01203 -0.01697 0.00000 -0.01642 1.95808 A22 1.37952 -0.02071 -0.02549 0.00000 -0.02486 1.35465 A23 1.87598 -0.00273 0.00059 0.00000 0.00075 1.87673 A24 1.96467 0.01162 0.01400 0.00000 0.01376 1.97844 A25 0.92853 0.00563 0.00876 0.00000 0.00861 0.93714 A26 1.89212 -0.01166 -0.01616 0.00000 -0.01653 1.87559 A27 2.74369 0.00108 0.00913 0.00000 0.00938 2.75306 A28 1.60221 0.01312 0.01066 0.00000 0.01050 1.61271 A29 1.97449 -0.01203 -0.01697 0.00000 -0.01642 1.95808 A30 1.96902 -0.00458 -0.00621 0.00000 -0.00597 1.96305 A31 1.77319 0.01985 0.02578 0.00000 0.02548 1.79866 A32 1.37952 -0.02071 -0.02549 0.00000 -0.02486 1.35465 A33 1.96467 0.01162 0.01400 0.00000 0.01376 1.97844 A34 1.89212 -0.01166 -0.01616 0.00000 -0.01653 1.87559 A35 1.60221 0.01312 0.01066 0.00000 0.01050 1.61271 A36 1.87598 -0.00273 0.00059 0.00000 0.00075 1.87673 A37 0.92853 0.00563 0.00876 0.00000 0.00861 0.93714 A38 2.74369 0.00108 0.00913 0.00000 0.00938 2.75306 A39 1.91119 -0.00766 -0.02003 0.00000 -0.02065 1.89055 A40 2.06830 0.01008 0.10499 0.00000 0.10516 2.17346 A41 1.67218 -0.00093 -0.00640 0.00000 -0.00563 1.66656 A42 1.91760 -0.01238 -0.02333 0.00000 -0.02511 1.89249 A43 1.79625 0.01403 -0.00271 0.00000 -0.00411 1.79214 A44 2.06915 -0.00132 -0.06169 0.00000 -0.06296 2.00619 A45 1.91119 -0.00766 -0.02003 0.00000 -0.02065 1.89055 A46 2.06830 0.01008 0.10499 0.00000 0.10516 2.17346 A47 1.67218 -0.00093 -0.00640 0.00000 -0.00563 1.66656 A48 1.91760 -0.01238 -0.02333 0.00000 -0.02511 1.89249 A49 1.79625 0.01403 -0.00271 0.00000 -0.00411 1.79214 A50 2.06915 -0.00132 -0.06169 0.00000 -0.06296 2.00619 A51 1.81653 0.01525 0.02359 0.00000 0.02566 1.84219 A52 2.17114 0.02435 0.04854 0.00000 0.04752 2.21866 A53 2.26626 -0.03525 -0.06653 0.00000 -0.06811 2.19816 A54 1.81653 0.01525 0.02359 0.00000 0.02566 1.84219 A55 2.17114 0.02435 0.04854 0.00000 0.04752 2.21866 A56 2.26626 -0.03525 -0.06653 0.00000 -0.06811 2.19816 A57 1.92048 -0.00332 0.00160 0.00000 0.00057 1.92105 A58 1.50117 0.00512 0.01909 0.00000 0.01846 1.51963 A59 1.50117 0.00512 0.01909 0.00000 0.01846 1.51963 D1 -0.76370 -0.00221 -0.01952 0.00000 -0.01946 -0.78316 D2 -3.13469 -0.00842 0.00361 0.00000 0.00356 -3.13113 D3 0.91683 0.00606 -0.00026 0.00000 -0.00028 0.91655 D4 2.36428 0.00270 -0.04676 0.00000 -0.04654 2.31774 D5 -0.00671 -0.00350 -0.02363 0.00000 -0.02352 -0.03023 D6 -2.23838 0.01098 -0.02749 0.00000 -0.02736 -2.26574 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.12787 0.00500 -0.02745 0.00000 -0.02790 3.09997 D9 -3.12787 -0.00500 0.02745 0.00000 0.02790 -3.09997 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99509 -0.00823 -0.00348 0.00000 -0.00380 2.99129 D12 -1.28485 -0.00225 0.00898 0.00000 0.00882 -1.27603 D13 0.73959 -0.00974 -0.00240 0.00000 -0.00333 0.73626 D14 2.26244 -0.00166 0.00170 0.00000 0.00138 2.26382 D15 -0.84556 -0.00324 -0.02546 0.00000 -0.02551 -0.87107 D16 1.15769 0.00274 -0.01301 0.00000 -0.01289 1.14480 D17 -3.10106 -0.00475 -0.02438 0.00000 -0.02504 -3.12610 D18 -1.57821 0.00332 -0.02029 0.00000 -0.02033 -1.59854 D19 1.02362 -0.00269 -0.01284 0.00000 -0.01330 1.01032 D20 3.02686 0.00329 -0.00038 0.00000 -0.00068 3.02618 D21 -1.23189 -0.00421 -0.01176 0.00000 -0.01283 -1.24471 D22 0.29096 0.00387 -0.00766 0.00000 -0.00812 0.28285 D23 -0.85502 0.00680 0.02714 0.00000 0.02688 -0.82814 D24 1.36262 -0.00946 0.06327 0.00000 0.06430 1.42692 D25 -2.70380 -0.00641 0.03689 0.00000 0.03756 -2.66624 D26 1.16833 0.00919 0.01005 0.00000 0.01003 1.17836 D27 -2.89722 -0.00707 0.04617 0.00000 0.04745 -2.84977 D28 -0.68045 -0.00403 0.01980 0.00000 0.02071 -0.65974 D29 3.08665 0.01636 0.02494 0.00000 0.02442 3.11107 D30 -0.97890 0.00010 0.06106 0.00000 0.06184 -0.91706 D31 1.23787 0.00315 0.03468 0.00000 0.03510 1.27297 D32 0.76370 0.00221 0.01952 0.00000 0.01946 0.78316 D33 -2.36428 -0.00270 0.04676 0.00000 0.04654 -2.31774 D34 3.13469 0.00842 -0.00361 0.00000 -0.00356 3.13113 D35 0.00671 0.00350 0.02363 0.00000 0.02352 0.03023 D36 -0.91683 -0.00606 0.00026 0.00000 0.00028 -0.91655 D37 2.23838 -0.01098 0.02749 0.00000 0.02736 2.26574 D38 -0.73959 0.00974 0.00240 0.00000 0.00333 -0.73626 D39 -2.99509 0.00823 0.00348 0.00000 0.00380 -2.99129 D40 1.28485 0.00225 -0.00898 0.00000 -0.00882 1.27603 D41 -2.26244 0.00166 -0.00170 0.00000 -0.00138 -2.26382 D42 3.10106 0.00475 0.02438 0.00000 0.02504 3.12610 D43 0.84556 0.00324 0.02546 0.00000 0.02551 0.87107 D44 -1.15769 -0.00274 0.01301 0.00000 0.01289 -1.14480 D45 1.57821 -0.00332 0.02029 0.00000 0.02033 1.59854 D46 1.23189 0.00421 0.01176 0.00000 0.01283 1.24471 D47 -1.02362 0.00269 0.01284 0.00000 0.01330 -1.01032 D48 -3.02686 -0.00329 0.00038 0.00000 0.00068 -3.02618 D49 -0.29096 -0.00387 0.00766 0.00000 0.00812 -0.28285 D50 0.85502 -0.00680 -0.02714 0.00000 -0.02688 0.82814 D51 -1.36262 0.00946 -0.06327 0.00000 -0.06430 -1.42692 D52 2.70380 0.00641 -0.03689 0.00000 -0.03756 2.66624 D53 -1.16833 -0.00919 -0.01005 0.00000 -0.01003 -1.17836 D54 2.89722 0.00707 -0.04617 0.00000 -0.04745 2.84977 D55 0.68045 0.00403 -0.01980 0.00000 -0.02071 0.65974 D56 -3.08665 -0.01636 -0.02494 0.00000 -0.02442 -3.11107 D57 0.97890 -0.00010 -0.06106 0.00000 -0.06184 0.91706 D58 -1.23787 -0.00315 -0.03468 0.00000 -0.03510 -1.27297 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.25772 -0.00673 -0.01124 0.00000 -0.01074 2.24699 D61 -1.95256 -0.01071 -0.01253 0.00000 -0.01244 -1.96501 D62 1.37616 -0.01628 -0.02226 0.00000 -0.02176 1.35440 D63 -2.25772 0.00673 0.01124 0.00000 0.01074 -2.24699 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.07290 -0.00398 -0.00129 0.00000 -0.00170 2.07119 D66 -0.88157 -0.00955 -0.01103 0.00000 -0.01102 -0.89259 D67 1.95256 0.01071 0.01253 0.00000 0.01244 1.96501 D68 -2.07290 0.00398 0.00129 0.00000 0.00170 -2.07119 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.95446 -0.00557 -0.00974 0.00000 -0.00932 -2.96378 D71 -1.37616 0.01628 0.02226 0.00000 0.02176 -1.35440 D72 0.88157 0.00955 0.01103 0.00000 0.01102 0.89259 D73 2.95446 0.00557 0.00974 0.00000 0.00932 2.96378 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.62911 0.00054 0.02127 0.00000 0.02206 -0.60705 D76 -2.89198 -0.01102 0.00950 0.00000 0.01051 -2.88147 D77 -2.26765 -0.00155 0.01544 0.00000 0.01562 -2.25203 D78 1.34692 -0.01331 0.00322 0.00000 0.00425 1.35116 D79 0.62911 -0.00054 -0.02127 0.00000 -0.02206 0.60705 D80 -1.34692 0.01331 -0.00322 0.00000 -0.00425 -1.35116 D81 2.89198 0.01102 -0.00950 0.00000 -0.01051 2.88147 D82 2.26765 0.00155 -0.01544 0.00000 -0.01562 2.25203 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.30009 -0.00261 0.10481 0.00000 0.10340 2.40349 D85 -1.76338 -0.00235 0.01432 0.00000 0.01389 -1.74949 D86 -2.30009 0.00261 -0.10481 0.00000 -0.10340 -2.40349 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.21972 0.00026 -0.09049 0.00000 -0.08951 2.13021 D89 1.76338 0.00235 -0.01432 0.00000 -0.01389 1.74949 D90 -2.21972 -0.00026 0.09049 0.00000 0.08951 -2.13021 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.36427 0.01886 -0.03367 0.00000 -0.03603 -2.40030 D93 1.01332 0.00749 -0.04359 0.00000 -0.04680 0.96652 D94 -0.14967 0.00485 0.00460 0.00000 0.00364 -0.14603 D95 -3.05527 -0.00653 -0.00532 0.00000 -0.00713 -3.06240 D96 1.90734 0.01267 -0.06393 0.00000 -0.05985 1.84749 D97 -0.99826 0.00129 -0.07386 0.00000 -0.07062 -1.06888 D98 0.39277 0.00827 -0.00783 0.00000 -0.00874 0.38403 D99 -1.55449 0.01374 0.01553 0.00000 0.01518 -1.53931 D100 2.60892 0.01955 0.08732 0.00000 0.08379 2.69272 D101 2.36427 -0.01886 0.03367 0.00000 0.03603 2.40030 D102 -1.01332 -0.00749 0.04359 0.00000 0.04680 -0.96652 D103 0.14967 -0.00485 -0.00460 0.00000 -0.00364 0.14603 D104 3.05527 0.00653 0.00532 0.00000 0.00713 3.06240 D105 -1.90734 -0.01267 0.06393 0.00000 0.05985 -1.84749 D106 0.99826 -0.00129 0.07386 0.00000 0.07062 1.06888 D107 -0.39277 -0.00827 0.00783 0.00000 0.00874 -0.38403 D108 1.55449 -0.01374 -0.01553 0.00000 -0.01518 1.53931 D109 -2.60892 -0.01955 -0.08732 0.00000 -0.08379 -2.69272 D110 0.24711 -0.00758 -0.00522 0.00000 -0.00383 0.24328 D111 3.13470 0.01667 0.02992 0.00000 0.02840 -3.12009 D112 -0.24711 0.00758 0.00522 0.00000 0.00383 -0.24328 D113 -3.13470 -0.01667 -0.02992 0.00000 -0.02840 3.12009 Item Value Threshold Converged? Maximum Force 0.184618 0.000450 NO RMS Force 0.025337 0.000300 NO Maximum Displacement 0.386786 0.001800 NO RMS Displacement 0.063027 0.001200 NO Predicted change in Energy=-1.600394D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884615 -1.358444 -0.693869 2 6 0 -1.422974 -0.124562 -1.400192 3 6 0 -1.422974 -0.124562 1.400192 4 6 0 -1.884615 -1.358444 0.693869 5 6 0 -1.968290 1.125158 -0.844042 6 1 0 -1.499272 2.019152 -1.279996 7 1 0 -3.022928 1.106977 -1.175881 8 6 0 -1.968290 1.125158 0.844042 9 1 0 -1.499272 2.019152 1.279996 10 1 0 -3.022928 1.106977 1.175881 11 1 0 -1.420835 -0.092400 2.421532 12 1 0 -1.420835 -0.092400 -2.421532 13 6 0 0.552357 0.553571 -0.708670 14 6 0 0.552357 0.553571 0.708670 15 6 0 1.857081 -0.009493 -1.182263 16 6 0 1.857081 -0.009493 1.182263 17 8 0 2.673270 -0.141450 0.000000 18 8 0 2.236041 -0.091652 -2.301573 19 8 0 2.236041 -0.091652 2.301573 20 1 0 0.393333 1.591716 -0.945008 21 1 0 0.393333 1.591716 0.945008 22 1 0 -2.237917 -2.194933 -1.260240 23 1 0 -2.237917 -2.194933 1.260240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494815 0.000000 3 C 2.473999 2.800384 0.000000 4 C 1.387737 2.473999 1.494815 0.000000 5 C 2.489545 1.472573 2.625977 2.922405 0.000000 6 H 3.449666 2.148436 3.432891 3.931004 1.099664 7 H 2.757969 2.031467 3.273025 3.296972 1.105762 8 C 2.922405 2.625977 1.472573 2.489545 1.688083 9 H 3.931004 3.432891 2.148436 3.449666 2.351753 10 H 3.296972 3.273025 2.031467 2.757969 2.278745 11 H 3.394655 3.821860 1.021849 2.191525 3.527907 12 H 2.191525 1.021849 3.821860 3.394655 2.066551 13 C 3.097556 2.199999 2.968012 3.400257 2.588184 14 C 3.400257 2.968012 2.199999 3.097556 3.015176 15 C 4.007305 3.289300 4.176251 4.397708 4.004409 16 C 4.397708 4.176251 3.289300 4.007305 4.475132 17 O 4.768317 4.328977 4.328977 4.768317 4.884750 18 O 4.601009 3.768549 5.205049 5.249499 4.613180 19 O 5.249499 5.205049 3.768549 4.601009 5.389983 20 H 3.735715 2.540034 3.427031 4.071659 2.409384 21 H 4.071659 3.427031 2.540034 3.735715 2.999273 22 H 1.070193 2.229385 3.468208 2.154780 3.356922 23 H 2.154780 3.468208 2.229385 1.070193 3.940013 6 7 8 9 10 6 H 0.000000 7 H 1.778885 0.000000 8 C 2.351753 2.278745 0.000000 9 H 2.559993 3.030664 1.099664 0.000000 10 H 3.030664 2.351762 1.105762 1.778885 0.000000 11 H 4.262173 4.116624 2.066551 2.401647 2.357299 12 H 2.401647 2.357299 3.527907 4.262173 4.116624 13 C 2.585250 3.647904 3.015176 3.211215 4.079271 14 C 3.211215 4.079271 2.588184 2.585250 3.647904 15 C 3.923016 5.006100 4.475132 4.630683 5.533700 16 C 4.630683 5.533700 4.004409 3.923016 5.006100 17 O 4.869979 5.948777 4.884750 4.869979 5.948777 18 O 4.410405 5.510050 5.389983 5.588890 6.417644 19 O 5.588890 6.417644 4.613180 4.410405 5.510050 20 H 1.968977 3.458195 2.999273 2.952168 4.050183 21 H 2.952168 4.050183 2.409384 1.968977 3.458195 22 H 4.278377 3.394992 3.940013 4.975632 4.177744 23 H 4.975632 4.177744 3.356922 4.278377 3.394992 11 12 13 14 15 11 H 0.000000 12 H 4.843065 0.000000 13 C 3.756186 2.691590 0.000000 14 C 2.691590 3.756186 1.417341 0.000000 15 C 4.872263 3.505338 1.497878 2.365370 0.000000 16 C 3.505338 4.872263 2.365370 1.497878 2.364525 17 O 4.756882 4.756882 2.341697 2.341697 1.442679 18 O 5.973313 3.658843 2.405919 3.508942 1.184574 19 O 3.658843 5.973313 3.508942 2.405919 3.505349 20 H 4.178642 2.882286 1.076517 1.959001 2.182366 21 H 2.882286 4.178642 1.959001 1.076517 3.038373 22 H 4.317837 2.537099 3.955266 4.383664 4.642332 23 H 2.537099 4.317837 4.383664 3.955266 5.245091 16 17 18 19 20 16 C 0.000000 17 O 1.442679 0.000000 18 O 3.505349 2.343264 0.000000 19 O 1.184574 2.343264 4.603146 0.000000 20 H 3.038373 3.015795 2.840699 4.095069 0.000000 21 H 2.182366 3.015795 4.095069 2.840699 1.890016 22 H 5.245091 5.470353 5.052175 6.093160 4.621857 23 H 4.642332 5.470353 6.093160 5.052175 5.111292 21 22 23 21 H 0.000000 22 H 5.111292 0.000000 23 H 4.621857 2.520480 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393903 -1.969933 0.693869 2 6 0 -0.162955 -1.500523 1.400192 3 6 0 -0.162955 -1.500523 -1.400192 4 6 0 -1.393903 -1.969933 -0.693869 5 6 0 1.090177 -2.037951 0.844042 6 1 0 1.981198 -1.563307 1.279996 7 1 0 1.078645 -3.092683 1.175881 8 6 0 1.090177 -2.037951 -0.844042 9 1 0 1.981198 -1.563307 -1.279996 10 1 0 1.078645 -3.092683 -1.175881 11 1 0 -0.130807 -1.498182 -2.421532 12 1 0 -0.130807 -1.498182 2.421532 13 6 0 0.502713 0.479042 0.708670 14 6 0 0.502713 0.479042 -0.708670 15 6 0 -0.068564 1.780192 1.182263 16 6 0 -0.068564 1.780192 -1.182263 17 8 0 -0.205663 2.595533 0.000000 18 8 0 -0.153111 2.158627 2.301573 19 8 0 -0.153111 2.158627 -2.301573 20 1 0 1.541840 0.326566 0.945008 21 1 0 1.541840 0.326566 -0.945008 22 1 0 -2.228148 -2.328501 1.260240 23 1 0 -2.228148 -2.328501 -1.260240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1974561 0.6903925 0.5391756 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 782.3129629960 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.491981674 A.U. after 16 cycles Convg = 0.8858D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014744251 0.034917454 0.028167877 2 6 0.047463553 -0.020043206 0.073722746 3 6 0.047463553 -0.020043206 -0.073722746 4 6 0.014744251 0.034917454 -0.028167877 5 6 -0.039315361 0.025597327 0.039574526 6 1 -0.007202936 -0.010283735 0.009863465 7 1 0.007839608 0.011247850 0.011260447 8 6 -0.039315361 0.025597327 -0.039574526 9 1 -0.007202936 -0.010283735 -0.009863465 10 1 0.007839608 0.011247850 -0.011260447 11 1 0.009691144 -0.010199901 0.046504334 12 1 0.009691144 -0.010199901 -0.046504334 13 6 -0.043516034 -0.019528950 -0.019104144 14 6 -0.043516034 -0.019528950 0.019104144 15 6 -0.006458496 0.028626903 0.019980527 16 6 -0.006458496 0.028626903 -0.019980527 17 8 -0.020567318 -0.023372112 0.000000000 18 8 0.016269986 -0.014916182 0.002687941 19 8 0.016269986 -0.014916182 -0.002687941 20 1 0.003865633 -0.010167570 -0.035919972 21 1 0.003865633 -0.010167570 0.035919972 22 1 0.006902310 -0.003563935 -0.000150063 23 1 0.006902310 -0.003563935 0.000150063 ------------------------------------------------------------------- Cartesian Forces: Max 0.073722746 RMS 0.026024185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048077416 RMS 0.011965583 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. Eigenvalues --- -0.00499 0.00239 0.00727 0.00790 0.00938 Eigenvalues --- 0.00963 0.01394 0.01423 0.01488 0.01603 Eigenvalues --- 0.01718 0.01926 0.02085 0.02245 0.02487 Eigenvalues --- 0.02685 0.02742 0.02965 0.03259 0.03342 Eigenvalues --- 0.03756 0.03757 0.04044 0.04608 0.04728 Eigenvalues --- 0.05015 0.05142 0.05505 0.06625 0.06972 Eigenvalues --- 0.06998 0.08498 0.09499 0.10293 0.11397 Eigenvalues --- 0.11707 0.12176 0.13522 0.14181 0.14752 Eigenvalues --- 0.15607 0.15994 0.17016 0.23278 0.24125 Eigenvalues --- 0.26837 0.28131 0.28862 0.29179 0.29785 Eigenvalues --- 0.29891 0.30040 0.33143 0.35686 0.40826 Eigenvalues --- 0.40829 0.41089 0.43301 0.55876 0.61184 Eigenvalues --- 0.694491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.63858814D-02 EMin=-4.98586604D-03 Quartic linear search produced a step of 0.12005. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.08835225 RMS(Int)= 0.00553900 Iteration 2 RMS(Cart)= 0.00528944 RMS(Int)= 0.00234574 Iteration 3 RMS(Cart)= 0.00002764 RMS(Int)= 0.00234562 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00234562 Iteration 1 RMS(Cart)= 0.00035830 RMS(Int)= 0.00014625 Iteration 2 RMS(Cart)= 0.00009925 RMS(Int)= 0.00016023 Iteration 3 RMS(Cart)= 0.00002749 RMS(Int)= 0.00016845 Iteration 4 RMS(Cart)= 0.00000761 RMS(Int)= 0.00017100 Iteration 5 RMS(Cart)= 0.00000211 RMS(Int)= 0.00017172 Iteration 6 RMS(Cart)= 0.00000058 RMS(Int)= 0.00017192 ClnCor: largest displacement from symmetrization is 3.53D-05 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82479 -0.04061 0.00104 -0.19555 -0.19352 2.63127 R2 2.62244 -0.04504 -0.03425 -0.01700 -0.04919 2.57325 R3 2.02237 0.00059 0.00003 0.00073 0.00075 2.02313 R4 2.78276 0.03051 0.00510 0.08091 0.08544 2.86820 R5 1.93101 0.04618 0.00684 0.08172 0.08856 2.01957 R6 4.15740 -0.04808 0.00000 0.00000 0.00000 4.15740 R7 2.82479 -0.04061 0.00104 -0.19555 -0.19352 2.63127 R8 2.78276 0.03051 0.00510 0.08091 0.08544 2.86820 R9 1.93101 0.04618 0.00684 0.08172 0.08856 2.01957 R10 4.15740 -0.04808 0.00000 0.00000 0.00000 4.15740 R11 2.02237 0.00059 0.00003 0.00072 0.00075 2.02313 R12 2.07806 -0.01534 -0.00305 -0.04170 -0.04475 2.03332 R13 2.08959 -0.01104 -0.00213 -0.03549 -0.03761 2.05197 R14 3.19002 -0.03608 -0.00764 -0.14616 -0.15797 3.03205 R15 4.55308 -0.00155 0.00601 0.05438 0.06417 4.61725 R16 2.07806 -0.01534 -0.00305 -0.04170 -0.04475 2.03332 R17 2.08959 -0.01104 -0.00213 -0.03549 -0.03761 2.05197 R18 4.55308 -0.00155 0.00601 0.05439 0.06417 4.61725 R19 2.67839 0.01413 0.00574 -0.04213 -0.02702 2.65137 R20 2.83058 -0.00309 0.00006 -0.03657 -0.03432 2.79626 R21 2.03432 0.00723 0.00097 -0.00378 -0.00364 2.03068 R22 2.83058 -0.00309 0.00006 -0.03657 -0.03432 2.79626 R23 2.03432 0.00723 0.00097 -0.00378 -0.00364 2.03068 R24 2.72627 -0.01835 -0.00638 -0.08164 -0.09400 2.63227 R25 2.23852 0.00370 -0.03712 0.06519 0.02807 2.26660 R26 2.72627 -0.01835 -0.00638 -0.08165 -0.09400 2.63227 R27 2.23852 0.00370 -0.03712 0.06520 0.02807 2.26660 A1 2.06294 0.00810 0.00390 0.01505 0.01826 2.08120 A2 2.09102 -0.00355 -0.00349 0.01519 0.01133 2.10235 A3 2.12848 -0.00440 -0.00049 -0.02809 -0.02891 2.09957 A4 1.99073 -0.00114 -0.00309 0.03352 0.03073 2.02146 A5 2.09313 -0.00075 0.00002 -0.00291 -0.00580 2.08733 A6 1.96406 -0.00877 0.00006 -0.04718 -0.04560 1.91845 A7 1.93002 0.00478 0.00070 0.03256 0.03221 1.96223 A8 1.52297 0.01050 0.00312 0.00963 0.01224 1.53520 A9 1.87821 -0.00211 0.00026 -0.02866 -0.03077 1.84743 A10 1.99073 -0.00114 -0.00309 0.03352 0.03073 2.02146 A11 2.09313 -0.00075 0.00002 -0.00291 -0.00580 2.08733 A12 1.96406 -0.00877 0.00006 -0.04718 -0.04560 1.91845 A13 1.93002 0.00478 0.00070 0.03256 0.03221 1.96223 A14 1.52297 0.01050 0.00312 0.00963 0.01224 1.53520 A15 1.87821 -0.00211 0.00026 -0.02866 -0.03077 1.84743 A16 2.06294 0.00810 0.00390 0.01505 0.01826 2.08120 A17 2.12848 -0.00440 -0.00049 -0.02809 -0.02891 2.09957 A18 2.09102 -0.00355 -0.00349 0.01519 0.01133 2.10235 A19 1.96305 -0.00539 -0.00072 -0.01376 -0.01395 1.94910 A20 1.79866 0.01592 0.00306 0.02955 0.03212 1.83078 A21 1.95808 -0.00583 -0.00197 -0.00811 -0.01022 1.94786 A22 1.35465 -0.01813 -0.00298 -0.04507 -0.04727 1.30738 A23 1.87673 -0.00180 0.00009 -0.00795 -0.00747 1.86926 A24 1.97844 0.00622 0.00165 0.02196 0.02387 2.00230 A25 0.93714 0.00429 0.00103 0.00387 0.00501 0.94215 A26 1.87559 -0.00830 -0.00198 -0.02194 -0.02416 1.85144 A27 2.75306 0.00040 0.00113 -0.01744 -0.01632 2.73675 A28 1.61271 0.00976 0.00126 0.04650 0.04770 1.66042 A29 1.95808 -0.00583 -0.00197 -0.00811 -0.01022 1.94786 A30 1.96305 -0.00539 -0.00072 -0.01376 -0.01395 1.94910 A31 1.79866 0.01592 0.00306 0.02955 0.03212 1.83078 A32 1.35465 -0.01813 -0.00298 -0.04506 -0.04727 1.30738 A33 1.97844 0.00622 0.00165 0.02197 0.02387 2.00230 A34 1.87559 -0.00830 -0.00198 -0.02195 -0.02416 1.85144 A35 1.61271 0.00976 0.00126 0.04650 0.04770 1.66042 A36 1.87673 -0.00180 0.00009 -0.00795 -0.00747 1.86926 A37 0.93714 0.00429 0.00103 0.00387 0.00501 0.94215 A38 2.75306 0.00040 0.00113 -0.01744 -0.01632 2.73675 A39 1.89055 -0.00342 -0.00248 -0.01073 -0.01527 1.87528 A40 2.17346 0.00256 0.01262 -0.09823 -0.08882 2.08464 A41 1.66656 0.00193 -0.00068 -0.02224 -0.02216 1.64439 A42 1.89249 -0.00552 -0.00301 -0.00773 -0.01529 1.87720 A43 1.79214 0.00889 -0.00049 0.08194 0.08045 1.87259 A44 2.00619 -0.00208 -0.00756 0.09152 0.08212 2.08831 A45 1.89055 -0.00342 -0.00248 -0.01073 -0.01527 1.87528 A46 2.17346 0.00256 0.01262 -0.09824 -0.08882 2.08464 A47 1.66656 0.00193 -0.00068 -0.02223 -0.02216 1.64439 A48 1.89249 -0.00552 -0.00301 -0.00773 -0.01529 1.87720 A49 1.79214 0.00889 -0.00049 0.08194 0.08045 1.87259 A50 2.00619 -0.00208 -0.00756 0.09152 0.08212 2.08831 A51 1.84219 0.00261 0.00308 0.00738 0.01451 1.85670 A52 2.21866 0.02223 0.00571 0.05148 0.05369 2.27235 A53 2.19816 -0.02144 -0.00818 -0.04071 -0.05348 2.14467 A54 1.84219 0.00261 0.00308 0.00738 0.01451 1.85670 A55 2.21866 0.02223 0.00571 0.05148 0.05369 2.27235 A56 2.19816 -0.02144 -0.00818 -0.04070 -0.05348 2.14467 A57 1.92105 0.00808 0.00007 0.01731 0.01601 1.93705 A58 1.51963 0.00006 0.00222 0.00922 0.00952 1.52915 A59 1.51963 0.00006 0.00222 0.00921 0.00952 1.52915 D1 -0.78316 -0.00140 -0.00234 0.04491 0.04497 -0.73819 D2 -3.13113 -0.00701 0.00043 -0.04744 -0.04463 3.10742 D3 0.91655 0.00618 -0.00003 0.04860 0.04975 0.96630 D4 2.31774 0.00254 -0.00559 0.10275 0.09841 2.41615 D5 -0.03023 -0.00307 -0.00282 0.01040 0.00881 -0.02142 D6 -2.26574 0.01011 -0.00328 0.10644 0.10320 -2.16254 D7 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D8 3.09997 0.00406 -0.00335 0.06026 0.05435 -3.12887 D9 -3.09997 -0.00406 0.00335 -0.06024 -0.05435 3.12887 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 2.99129 -0.00592 -0.00046 -0.03969 -0.04055 2.95075 D12 -1.27603 -0.00142 0.00106 -0.03845 -0.03763 -1.31366 D13 0.73626 -0.00482 -0.00040 -0.05120 -0.05272 0.68355 D14 2.26382 -0.00021 0.00017 -0.01668 -0.01657 2.24725 D15 -0.87107 -0.00302 -0.00306 0.02789 0.02555 -0.84551 D16 1.14480 0.00147 -0.00155 0.02913 0.02847 1.17327 D17 -3.12610 -0.00193 -0.00301 0.01639 0.01338 -3.11271 D18 -1.59854 0.00268 -0.00244 0.05091 0.04953 -1.54901 D19 1.01032 -0.00096 -0.00160 0.00316 -0.00024 1.01008 D20 3.02618 0.00353 -0.00008 0.00440 0.00268 3.02886 D21 -1.24471 0.00013 -0.00154 -0.00834 -0.01241 -1.25712 D22 0.28285 0.00474 -0.00097 0.02617 0.02373 0.30658 D23 -0.82814 0.00080 0.00323 -0.02795 -0.02377 -0.85191 D24 1.42692 -0.00926 0.00772 -0.14958 -0.13709 1.28984 D25 -2.66624 -0.00877 0.00451 -0.10539 -0.09869 -2.76493 D26 1.17836 0.00290 0.00120 0.00622 0.00804 1.18640 D27 -2.84977 -0.00717 0.00570 -0.11542 -0.10527 -2.95504 D28 -0.65974 -0.00668 0.00249 -0.07122 -0.06687 -0.72662 D29 3.11107 0.01115 0.00293 0.04157 0.04322 -3.12890 D30 -0.91706 0.00108 0.00742 -0.08007 -0.07010 -0.98715 D31 1.27297 0.00157 0.00421 -0.03587 -0.03170 1.24127 D32 0.78316 0.00140 0.00234 -0.04492 -0.04497 0.73819 D33 -2.31774 -0.00254 0.00559 -0.10276 -0.09841 -2.41615 D34 3.13113 0.00701 -0.00043 0.04744 0.04463 -3.10742 D35 0.03023 0.00307 0.00282 -0.01040 -0.00881 0.02142 D36 -0.91655 -0.00618 0.00003 -0.04861 -0.04975 -0.96630 D37 2.26574 -0.01011 0.00328 -0.10645 -0.10320 2.16254 D38 -0.73626 0.00482 0.00040 0.05120 0.05272 -0.68355 D39 -2.99129 0.00592 0.00046 0.03970 0.04055 -2.95075 D40 1.27603 0.00142 -0.00106 0.03846 0.03763 1.31366 D41 -2.26382 0.00021 -0.00017 0.01668 0.01657 -2.24725 D42 3.12610 0.00193 0.00301 -0.01640 -0.01338 3.11271 D43 0.87107 0.00302 0.00306 -0.02790 -0.02555 0.84551 D44 -1.14480 -0.00147 0.00155 -0.02914 -0.02847 -1.17327 D45 1.59854 -0.00268 0.00244 -0.05092 -0.04953 1.54901 D46 1.24471 -0.00013 0.00154 0.00835 0.01241 1.25712 D47 -1.01032 0.00096 0.00160 -0.00315 0.00024 -1.01008 D48 -3.02618 -0.00353 0.00008 -0.00439 -0.00268 -3.02886 D49 -0.28285 -0.00474 0.00097 -0.02617 -0.02373 -0.30658 D50 0.82814 -0.00080 -0.00323 0.02794 0.02377 0.85191 D51 -1.42692 0.00926 -0.00772 0.14958 0.13709 -1.28984 D52 2.66624 0.00877 -0.00451 0.10539 0.09869 2.76493 D53 -1.17836 -0.00290 -0.00120 -0.00623 -0.00804 -1.18640 D54 2.84977 0.00717 -0.00570 0.11541 0.10527 2.95504 D55 0.65974 0.00668 -0.00249 0.07122 0.06687 0.72662 D56 -3.11107 -0.01115 -0.00293 -0.04158 -0.04322 3.12890 D57 0.91706 -0.00108 -0.00742 0.08006 0.07010 0.98715 D58 -1.27297 -0.00157 -0.00421 0.03587 0.03170 -1.24127 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.24699 -0.00725 -0.00129 -0.00722 -0.00785 2.23914 D61 -1.96501 -0.01129 -0.00149 -0.01859 -0.01938 -1.98439 D62 1.35440 -0.01534 -0.00261 -0.02934 -0.03173 1.32266 D63 -2.24699 0.00725 0.00129 0.00722 0.00785 -2.23914 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.07119 -0.00405 -0.00020 -0.01137 -0.01153 2.05966 D66 -0.89259 -0.00810 -0.00132 -0.02212 -0.02388 -0.91647 D67 1.96501 0.01129 0.00149 0.01859 0.01938 1.98439 D68 -2.07119 0.00405 0.00020 0.01137 0.01153 -2.05966 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.96378 -0.00405 -0.00112 -0.01075 -0.01235 -2.97614 D71 -1.35440 0.01534 0.00261 0.02934 0.03173 -1.32266 D72 0.89259 0.00810 0.00132 0.02213 0.02388 0.91647 D73 2.96378 0.00405 0.00112 0.01075 0.01235 2.97614 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.60705 -0.00117 0.00265 -0.06382 -0.05916 -0.66622 D76 -2.88147 -0.00980 0.00126 -0.09094 -0.08844 -2.96991 D77 -2.25203 0.00093 0.00188 -0.03285 -0.03165 -2.28368 D78 1.35116 -0.00849 0.00051 -0.08037 -0.07976 1.27140 D79 0.60705 0.00117 -0.00265 0.06382 0.05916 0.66622 D80 -1.35116 0.00849 -0.00051 0.08037 0.07976 -1.27140 D81 2.88147 0.00980 -0.00126 0.09093 0.08844 2.96991 D82 2.25203 -0.00093 -0.00188 0.03286 0.03165 2.28368 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.40349 -0.00420 0.01241 -0.14940 -0.13843 2.26506 D85 -1.74949 -0.00447 0.00167 -0.00352 -0.00082 -1.75031 D86 -2.40349 0.00420 -0.01241 0.14940 0.13843 -2.26506 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.13021 -0.00027 -0.01075 0.14587 0.13761 2.26782 D89 1.74949 0.00447 -0.00167 0.00352 0.00082 1.75031 D90 -2.13021 0.00027 0.01075 -0.14588 -0.13761 -2.26782 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.40030 0.01448 -0.00433 0.15890 0.14877 -2.25153 D93 0.96652 0.00251 -0.00562 0.08280 0.07072 1.03724 D94 -0.14603 0.00527 0.00044 0.03587 0.03530 -0.11073 D95 -3.06240 -0.00670 -0.00086 -0.04023 -0.04274 -3.10515 D96 1.84749 0.01149 -0.00719 0.18526 0.18162 2.02911 D97 -1.06888 -0.00048 -0.00848 0.10916 0.10357 -0.96531 D98 0.38403 0.00825 -0.00105 0.04402 0.04147 0.42551 D99 -1.53931 0.00964 0.00182 0.04615 0.04944 -1.48986 D100 2.69272 0.01163 0.01006 -0.04249 -0.04149 2.65123 D101 2.40030 -0.01448 0.00433 -0.15890 -0.14877 2.25153 D102 -0.96652 -0.00251 0.00562 -0.08280 -0.07072 -1.03724 D103 0.14603 -0.00527 -0.00044 -0.03586 -0.03530 0.11073 D104 3.06240 0.00670 0.00086 0.04024 0.04274 3.10515 D105 -1.84749 -0.01149 0.00719 -0.18526 -0.18162 -2.02911 D106 1.06888 0.00048 0.00848 -0.10916 -0.10357 0.96531 D107 -0.38403 -0.00825 0.00105 -0.04402 -0.04147 -0.42551 D108 1.53931 -0.00964 -0.00182 -0.04615 -0.04944 1.48986 D109 -2.69272 -0.01163 -0.01006 0.04250 0.04149 -2.65123 D110 0.24328 -0.00699 -0.00046 -0.05681 -0.05621 0.18707 D111 -3.12009 0.01209 0.00341 0.03353 0.03178 -3.08831 D112 -0.24328 0.00699 0.00046 0.05680 0.05621 -0.18707 D113 3.12009 -0.01209 -0.00341 -0.03353 -0.03178 3.08831 Item Value Threshold Converged? Maximum Force 0.046180 0.000450 NO RMS Force 0.010584 0.000300 NO Maximum Displacement 0.500064 0.001800 NO RMS Displacement 0.088802 0.001200 NO Predicted change in Energy=-7.469138D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740868 -1.278263 -0.680852 2 6 0 -1.420441 -0.106334 -1.361083 3 6 0 -1.420441 -0.106334 1.361083 4 6 0 -1.740868 -1.278263 0.680852 5 6 0 -2.024962 1.168787 -0.802246 6 1 0 -1.591283 2.044658 -1.252265 7 1 0 -3.067898 1.138414 -1.102996 8 6 0 -2.024962 1.168787 0.802246 9 1 0 -1.591283 2.044658 1.252265 10 1 0 -3.067898 1.138414 1.102996 11 1 0 -1.388021 -0.108131 2.429301 12 1 0 -1.388021 -0.108131 -2.429301 13 6 0 0.545095 0.629630 -0.701522 14 6 0 0.545095 0.629630 0.701522 15 6 0 1.770630 -0.069237 -1.147851 16 6 0 1.770630 -0.069237 1.147851 17 8 0 2.517167 -0.324950 0.000000 18 8 0 2.188412 -0.269048 -2.254272 19 8 0 2.188412 -0.269048 2.254272 20 1 0 0.362656 1.639303 -1.020924 21 1 0 0.362656 1.639303 1.020924 22 1 0 -1.973294 -2.172944 -1.220937 23 1 0 -1.973294 -2.172944 1.220937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392410 0.000000 3 C 2.376045 2.722166 0.000000 4 C 1.361705 2.376045 1.392410 0.000000 5 C 2.466476 1.517788 2.582900 2.875473 0.000000 6 H 3.375010 2.160508 3.389032 3.847223 1.075985 7 H 2.789183 2.080894 3.214840 3.283817 1.085858 8 C 2.875473 2.582900 1.517788 2.466476 1.604491 9 H 3.847223 3.389032 2.160508 3.375010 2.275135 10 H 3.283817 3.214840 2.080894 2.789183 2.172230 11 H 3.341671 3.790523 1.068711 2.133256 3.532578 12 H 2.133256 1.068711 3.790523 3.341671 2.164145 13 C 2.977602 2.199999 2.942672 3.282780 2.627933 14 C 3.282780 2.942672 2.199999 2.977602 3.026087 15 C 3.743054 3.198403 4.059441 4.139628 4.007327 16 C 4.139628 4.059441 3.198403 3.743054 4.443209 17 O 4.416245 4.171941 4.171941 4.416245 4.848277 18 O 4.351254 3.721301 5.110880 5.007266 4.682764 19 O 5.007266 5.110880 3.721301 4.351254 5.400203 20 H 3.612845 2.518410 3.449731 3.979076 2.443343 21 H 3.979076 3.449731 2.518410 3.612845 3.040733 22 H 1.070592 2.143867 3.353111 2.114540 3.368255 23 H 2.114540 3.353111 2.143867 1.070592 3.906803 6 7 8 9 10 6 H 0.000000 7 H 1.738951 0.000000 8 C 2.275135 2.172230 0.000000 9 H 2.504529 2.923854 1.075985 0.000000 10 H 2.923854 2.205993 1.085858 1.738951 0.000000 11 H 4.269630 4.105239 2.164145 2.461957 2.476882 12 H 2.461957 2.476882 3.532578 4.269630 4.105239 13 C 2.621018 3.670662 3.026087 3.222375 4.070488 14 C 3.222375 4.070488 2.627933 2.621018 3.670662 15 C 3.972646 4.987162 4.443209 4.640212 5.471388 16 C 4.640212 5.471388 4.007327 3.972646 4.987162 17 O 4.905361 5.878008 4.848277 4.905361 5.878008 18 O 4.543496 5.561940 5.400203 5.651118 6.393825 19 O 5.651118 6.393825 4.682764 4.543496 5.561940 20 H 2.008908 3.467899 3.040733 3.024827 4.065788 21 H 3.024827 4.065788 2.443343 2.008908 3.467899 22 H 4.234983 3.489579 3.906803 4.904164 4.190933 23 H 4.904164 4.190933 3.368255 4.234983 3.489579 11 12 13 14 15 11 H 0.000000 12 H 4.858602 0.000000 13 C 3.752770 2.695635 0.000000 14 C 2.695635 3.752770 1.403045 0.000000 15 C 4.772274 3.408915 1.479716 2.326055 0.000000 16 C 3.408915 4.772274 2.326055 1.479716 2.295702 17 O 4.604237 4.604237 2.300527 2.300527 1.392935 18 O 5.895135 3.584327 2.432929 3.499262 1.199431 19 O 3.584327 5.895135 3.499262 2.432929 3.433498 20 H 4.245285 2.846386 1.074588 2.004880 2.217568 21 H 2.846386 4.245285 2.004880 1.074588 3.099207 22 H 4.234411 2.462954 3.803485 4.229960 4.295101 23 H 2.462954 4.234411 4.229960 3.803485 4.904458 16 17 18 19 20 16 C 0.000000 17 O 1.392935 0.000000 18 O 3.433498 2.278804 0.000000 19 O 1.199431 2.278804 4.508545 0.000000 20 H 3.099207 3.089093 2.914847 4.207387 0.000000 21 H 2.217568 3.089093 4.207387 2.914847 2.041849 22 H 4.904458 5.006996 4.691738 5.746451 4.475477 23 H 4.295101 5.006996 5.746451 4.691738 5.001583 21 22 23 21 H 0.000000 22 H 5.001583 0.000000 23 H 4.475477 2.441874 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421997 -1.705562 0.680852 2 6 0 -0.231011 -1.465472 1.361083 3 6 0 -0.231011 -1.465472 -1.361083 4 6 0 -1.421997 -1.705562 -0.680852 5 6 0 1.000107 -2.155204 0.802246 6 1 0 1.903410 -1.782015 1.252265 7 1 0 0.898968 -3.193668 1.102996 8 6 0 1.000107 -2.155204 -0.802246 9 1 0 1.903410 -1.782015 -1.252265 10 1 0 0.898968 -3.193668 -1.102996 11 1 0 -0.230602 -1.433004 -2.429301 12 1 0 -0.230602 -1.433004 2.429301 13 6 0 0.636753 0.445539 0.701522 14 6 0 0.636753 0.445539 -0.701522 15 6 0 0.022738 1.715711 1.147851 16 6 0 0.022738 1.715711 -1.147851 17 8 0 -0.181680 2.477891 0.000000 18 8 0 -0.148236 2.146099 2.254272 19 8 0 -0.148236 2.146099 -2.254272 20 1 0 1.631702 0.194944 1.020924 21 1 0 1.631702 0.194944 -1.020924 22 1 0 -2.330399 -1.876685 1.220937 23 1 0 -2.330399 -1.876685 -1.220937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2335590 0.7212602 0.5676600 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 794.9564870937 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.549488527 A.U. after 15 cycles Convg = 0.6877D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001457227 -0.009706475 0.004913873 2 6 0.033442424 0.031428256 0.003562743 3 6 0.033442424 0.031428256 -0.003562743 4 6 -0.001457227 -0.009706475 -0.004913873 5 6 -0.018097272 -0.002501017 0.019199267 6 1 0.001711285 0.002974975 0.003460798 7 1 -0.000533881 0.004732478 -0.000040787 8 6 -0.018097272 -0.002501017 -0.019199267 9 1 0.001711285 0.002974975 -0.003460798 10 1 -0.000533881 0.004732478 0.000040787 11 1 0.006464451 -0.004008780 0.004064600 12 1 0.006464451 -0.004008780 -0.004064600 13 6 -0.037754514 -0.004975699 -0.006126457 14 6 -0.037754514 -0.004975699 0.006126457 15 6 0.010756425 0.011954365 -0.027628157 16 6 0.010756425 0.011954365 0.027628157 17 8 -0.003752061 -0.022987039 0.000000000 18 8 -0.004039861 -0.003839606 0.018462079 19 8 -0.004039861 -0.003839606 -0.018462079 20 1 0.003814863 -0.011626996 -0.028225114 21 1 0.003814863 -0.011626996 0.028225114 22 1 0.007569337 -0.002937981 -0.001290925 23 1 0.007569337 -0.002937981 0.001290925 ------------------------------------------------------------------- Cartesian Forces: Max 0.037754514 RMS 0.014475634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032915292 RMS 0.005888036 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 3 4 DE= -5.75D-02 DEPred=-7.47D-02 R= 7.70D-01 SS= 1.41D+00 RLast= 8.53D-01 DXNew= 8.4853D-01 2.5576D+00 Trust test= 7.70D-01 RLast= 8.53D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00801 0.00240 0.00733 0.00797 0.00951 Eigenvalues --- 0.00959 0.01391 0.01423 0.01486 0.01605 Eigenvalues --- 0.01718 0.01932 0.02093 0.02240 0.02456 Eigenvalues --- 0.02689 0.02747 0.02965 0.03260 0.03327 Eigenvalues --- 0.03754 0.03787 0.04094 0.04596 0.04607 Eigenvalues --- 0.05015 0.05136 0.05637 0.06646 0.06958 Eigenvalues --- 0.06965 0.08563 0.09869 0.10313 0.11409 Eigenvalues --- 0.12163 0.12845 0.13507 0.14142 0.14701 Eigenvalues --- 0.15142 0.15906 0.23215 0.24111 0.26334 Eigenvalues --- 0.26814 0.28132 0.29174 0.29343 0.29771 Eigenvalues --- 0.29889 0.30606 0.34155 0.35653 0.40257 Eigenvalues --- 0.40829 0.40993 0.43716 0.55794 0.60553 Eigenvalues --- 0.694491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72106931D-02 EMin=-8.01019886D-03 Quartic linear search produced a step of 0.35244. Iteration 1 RMS(Cart)= 0.14198335 RMS(Int)= 0.01806449 Iteration 2 RMS(Cart)= 0.02738053 RMS(Int)= 0.00724488 Iteration 3 RMS(Cart)= 0.00073581 RMS(Int)= 0.00721962 Iteration 4 RMS(Cart)= 0.00001211 RMS(Int)= 0.00721961 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00721961 Iteration 1 RMS(Cart)= 0.00081473 RMS(Int)= 0.00032190 Iteration 2 RMS(Cart)= 0.00023097 RMS(Int)= 0.00035308 Iteration 3 RMS(Cart)= 0.00006547 RMS(Int)= 0.00037187 Iteration 4 RMS(Cart)= 0.00001856 RMS(Int)= 0.00037784 Iteration 5 RMS(Cart)= 0.00000526 RMS(Int)= 0.00037958 Iteration 6 RMS(Cart)= 0.00000149 RMS(Int)= 0.00038008 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.00038022 ClnCor: largest displacement from symmetrization is 5.96D-05 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63127 0.00942 -0.06820 -0.01232 -0.07789 2.55339 R2 2.57325 -0.00325 -0.01734 0.25022 0.23857 2.81182 R3 2.02313 0.00146 0.00027 0.00206 0.00233 2.02546 R4 2.86820 0.00944 0.03011 -0.01292 0.01635 2.88455 R5 2.01957 0.00427 0.03121 -0.01974 0.01146 2.03103 R6 4.15740 -0.03292 0.00000 0.00000 0.00000 4.15740 R7 2.63127 0.00942 -0.06820 -0.01231 -0.07789 2.55339 R8 2.86820 0.00944 0.03011 -0.01292 0.01635 2.88455 R9 2.01957 0.00427 0.03121 -0.01974 0.01146 2.03103 R10 4.15740 -0.03292 0.00000 0.00000 0.00000 4.15740 R11 2.02313 0.00146 0.00027 0.00206 0.00233 2.02546 R12 2.03332 0.00166 -0.01577 0.02438 0.00861 2.04192 R13 2.05197 0.00039 -0.01326 0.01027 -0.00298 2.04899 R14 3.03205 -0.00417 -0.05567 -0.02486 -0.09630 2.93575 R15 4.61725 -0.00163 0.02262 0.12973 0.15923 4.77648 R16 2.03332 0.00166 -0.01577 0.02437 0.00861 2.04192 R17 2.05197 0.00039 -0.01326 0.01027 -0.00298 2.04899 R18 4.61725 -0.00163 0.02262 0.12974 0.15923 4.77648 R19 2.65137 0.01836 -0.00952 -0.03691 -0.01564 2.63573 R20 2.79626 0.00631 -0.01210 0.01207 0.00618 2.80244 R21 2.03068 0.00171 -0.00128 -0.01543 -0.01688 2.01380 R22 2.79626 0.00631 -0.01210 0.01206 0.00618 2.80244 R23 2.03068 0.00171 -0.00128 -0.01543 -0.01688 2.01380 R24 2.63227 0.00673 -0.03313 0.03930 -0.01088 2.62138 R25 2.26660 -0.01780 0.00989 -0.07810 -0.06821 2.19839 R26 2.63227 0.00673 -0.03313 0.03930 -0.01088 2.62138 R27 2.26660 -0.01780 0.00989 -0.07810 -0.06821 2.19839 A1 2.08120 -0.00004 0.00644 -0.02968 -0.02781 2.05339 A2 2.10235 -0.00073 0.00399 0.02641 0.03007 2.13242 A3 2.09957 0.00073 -0.01019 0.00236 -0.00775 2.09181 A4 2.02146 0.00026 0.01083 0.04866 0.05981 2.08126 A5 2.08733 -0.00201 -0.00205 -0.01312 -0.02479 2.06254 A6 1.91845 -0.00676 -0.01607 -0.07601 -0.08958 1.82887 A7 1.96223 0.00442 0.01135 0.04258 0.05005 2.01228 A8 1.53520 0.00612 0.00431 0.01570 0.01988 1.55508 A9 1.84743 -0.00116 -0.01085 -0.03505 -0.05179 1.79564 A10 2.02146 0.00026 0.01083 0.04867 0.05981 2.08126 A11 2.08733 -0.00201 -0.00205 -0.01312 -0.02479 2.06254 A12 1.91845 -0.00676 -0.01607 -0.07601 -0.08958 1.82887 A13 1.96223 0.00442 0.01135 0.04258 0.05005 2.01228 A14 1.53520 0.00612 0.00431 0.01570 0.01988 1.55508 A15 1.84743 -0.00116 -0.01085 -0.03506 -0.05179 1.79564 A16 2.08120 -0.00004 0.00644 -0.02968 -0.02781 2.05339 A17 2.09957 0.00073 -0.01019 0.00236 -0.00775 2.09181 A18 2.10235 -0.00073 0.00399 0.02641 0.03007 2.13242 A19 1.94910 -0.00427 -0.00491 -0.01104 -0.01455 1.93455 A20 1.83078 0.00705 0.01132 -0.00031 0.00871 1.83950 A21 1.94786 0.00056 -0.00360 0.02555 0.02282 1.97068 A22 1.30738 -0.01048 -0.01666 -0.04600 -0.06220 1.24518 A23 1.86926 -0.00073 -0.00263 -0.00635 -0.00741 1.86185 A24 2.00230 0.00022 0.00841 -0.02453 -0.01730 1.98500 A25 0.94215 0.00181 0.00177 0.00037 0.00537 0.94752 A26 1.85144 -0.00205 -0.00851 0.01911 0.00967 1.86110 A27 2.73675 -0.00138 -0.00575 -0.04189 -0.04774 2.68901 A28 1.66042 0.00446 0.01681 0.03296 0.04920 1.70962 A29 1.94786 0.00056 -0.00360 0.02555 0.02282 1.97068 A30 1.94910 -0.00427 -0.00491 -0.01105 -0.01455 1.93455 A31 1.83078 0.00705 0.01132 -0.00031 0.00871 1.83950 A32 1.30738 -0.01048 -0.01666 -0.04600 -0.06220 1.24518 A33 2.00230 0.00022 0.00841 -0.02453 -0.01730 1.98500 A34 1.85144 -0.00205 -0.00851 0.01911 0.00967 1.86110 A35 1.66042 0.00446 0.01681 0.03296 0.04920 1.70962 A36 1.86926 -0.00073 -0.00263 -0.00635 -0.00741 1.86185 A37 0.94215 0.00181 0.00177 0.00036 0.00537 0.94752 A38 2.73675 -0.00138 -0.00575 -0.04189 -0.04774 2.68901 A39 1.87528 0.00090 -0.00538 0.01750 0.00672 1.88200 A40 2.08464 -0.00409 -0.03130 -0.20139 -0.23242 1.85222 A41 1.64439 0.00156 -0.00781 -0.00850 -0.01496 1.62943 A42 1.87720 -0.00059 -0.00539 0.01720 -0.00161 1.87559 A43 1.87259 0.00443 0.02835 0.08964 0.11268 1.98527 A44 2.08831 -0.00115 0.02894 0.10031 0.10728 2.19559 A45 1.87528 0.00090 -0.00538 0.01750 0.00672 1.88200 A46 2.08464 -0.00409 -0.03130 -0.20140 -0.23242 1.85222 A47 1.64439 0.00156 -0.00781 -0.00849 -0.01496 1.62943 A48 1.87720 -0.00059 -0.00539 0.01721 -0.00161 1.87559 A49 1.87259 0.00443 0.02835 0.08964 0.11268 1.98527 A50 2.08831 -0.00115 0.02894 0.10030 0.10728 2.19559 A51 1.85670 -0.00131 0.00512 -0.00796 0.01024 1.86694 A52 2.27235 0.00755 0.01892 0.02018 0.02811 2.30046 A53 2.14467 -0.00501 -0.01885 0.00100 -0.02903 2.11565 A54 1.85670 -0.00131 0.00512 -0.00796 0.01024 1.86694 A55 2.27235 0.00755 0.01892 0.02018 0.02811 2.30046 A56 2.14467 -0.00501 -0.01885 0.00100 -0.02903 2.11565 A57 1.93705 0.00531 0.00564 -0.00178 -0.00175 1.93531 A58 1.52915 -0.00327 0.00336 -0.04352 -0.04383 1.48532 A59 1.52915 -0.00327 0.00336 -0.04353 -0.04383 1.48532 D1 -0.73819 0.00128 0.01585 0.07171 0.08987 -0.64832 D2 3.10742 -0.00430 -0.01573 -0.05782 -0.06983 3.03759 D3 0.96630 0.00506 0.01753 0.07056 0.08572 1.05202 D4 2.41615 0.00429 0.03468 0.15382 0.19055 2.60670 D5 -0.02142 -0.00130 0.00311 0.02428 0.03085 0.00942 D6 -2.16254 0.00806 0.03637 0.15266 0.18640 -1.97614 D7 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D8 -3.12887 0.00301 0.01915 0.08180 0.09795 -3.03091 D9 3.12887 -0.00301 -0.01915 -0.08178 -0.09795 3.03091 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 2.95075 -0.00380 -0.01429 -0.06372 -0.08083 2.86992 D12 -1.31366 -0.00273 -0.01326 -0.07677 -0.09172 -1.40538 D13 0.68355 -0.00095 -0.01858 -0.04243 -0.06396 0.61959 D14 2.24725 -0.00033 -0.00584 -0.03113 -0.04100 2.20625 D15 -0.84551 -0.00103 0.00901 0.03416 0.04459 -0.80092 D16 1.17327 0.00005 0.01003 0.02111 0.03369 1.20697 D17 -3.11271 0.00182 0.00472 0.05545 0.06146 -3.05125 D18 -1.54901 0.00244 0.01745 0.06675 0.08442 -1.46460 D19 1.01008 0.00065 -0.00008 0.00628 0.00135 1.01142 D20 3.02886 0.00172 0.00094 -0.00677 -0.00955 3.01931 D21 -1.25712 0.00350 -0.00437 0.02757 0.01821 -1.23891 D22 0.30658 0.00412 0.00836 0.03887 0.04117 0.34775 D23 -0.85191 -0.00434 -0.00838 -0.08098 -0.08895 -0.94086 D24 1.28984 -0.00737 -0.04831 -0.19047 -0.22521 1.06463 D25 -2.76493 -0.00979 -0.03478 -0.17674 -0.20527 -2.97019 D26 1.18640 -0.00265 0.00283 -0.03353 -0.03144 1.15496 D27 -2.95504 -0.00568 -0.03710 -0.14302 -0.16770 -3.12274 D28 -0.72662 -0.00810 -0.02357 -0.12930 -0.14776 -0.87437 D29 -3.12890 0.00365 0.01523 0.01264 0.02126 -3.10764 D30 -0.98715 0.00062 -0.02470 -0.09685 -0.11500 -1.10215 D31 1.24127 -0.00180 -0.01117 -0.08312 -0.09506 1.14622 D32 0.73819 -0.00128 -0.01585 -0.07173 -0.08987 0.64832 D33 -2.41615 -0.00429 -0.03468 -0.15384 -0.19055 -2.60670 D34 -3.10742 0.00430 0.01573 0.05783 0.06983 -3.03759 D35 0.02142 0.00130 -0.00311 -0.02428 -0.03085 -0.00942 D36 -0.96630 -0.00506 -0.01753 -0.07057 -0.08572 -1.05202 D37 2.16254 -0.00806 -0.03637 -0.15268 -0.18640 1.97614 D38 -0.68355 0.00095 0.01858 0.04244 0.06396 -0.61959 D39 -2.95075 0.00380 0.01429 0.06373 0.08083 -2.86992 D40 1.31366 0.00273 0.01326 0.07677 0.09172 1.40538 D41 -2.24725 0.00033 0.00584 0.03113 0.04100 -2.20625 D42 3.11271 -0.00182 -0.00472 -0.05546 -0.06146 3.05125 D43 0.84551 0.00103 -0.00901 -0.03417 -0.04459 0.80092 D44 -1.17327 -0.00005 -0.01003 -0.02112 -0.03369 -1.20697 D45 1.54901 -0.00244 -0.01745 -0.06677 -0.08442 1.46460 D46 1.25712 -0.00350 0.00437 -0.02756 -0.01821 1.23891 D47 -1.01008 -0.00065 0.00008 -0.00628 -0.00135 -1.01142 D48 -3.02886 -0.00172 -0.00094 0.00677 0.00955 -3.01931 D49 -0.30658 -0.00412 -0.00836 -0.03887 -0.04117 -0.34775 D50 0.85191 0.00434 0.00838 0.08097 0.08895 0.94086 D51 -1.28984 0.00737 0.04831 0.19046 0.22521 -1.06463 D52 2.76493 0.00979 0.03478 0.17674 0.20527 2.97019 D53 -1.18640 0.00265 -0.00283 0.03352 0.03144 -1.15496 D54 2.95504 0.00568 0.03710 0.14301 0.16770 3.12274 D55 0.72662 0.00810 0.02357 0.12929 0.14776 0.87437 D56 3.12890 -0.00365 -0.01523 -0.01265 -0.02126 3.10764 D57 0.98715 -0.00062 0.02470 0.09683 0.11500 1.10215 D58 -1.24127 0.00180 0.01117 0.08312 0.09506 -1.14622 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.23914 -0.00529 -0.00277 -0.01380 -0.01510 2.22403 D61 -1.98439 -0.00746 -0.00683 -0.02280 -0.02767 -2.01205 D62 1.32266 -0.00956 -0.01118 -0.03695 -0.04777 1.27489 D63 -2.23914 0.00529 0.00277 0.01380 0.01510 -2.22403 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.05966 -0.00216 -0.00406 -0.00900 -0.01256 2.04710 D66 -0.91647 -0.00427 -0.00842 -0.02315 -0.03267 -0.94914 D67 1.98439 0.00746 0.00683 0.02280 0.02767 2.01205 D68 -2.05966 0.00216 0.00406 0.00900 0.01256 -2.04710 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.97614 -0.00210 -0.00435 -0.01416 -0.02011 -2.99624 D71 -1.32266 0.00956 0.01118 0.03695 0.04777 -1.27489 D72 0.91647 0.00427 0.00842 0.02316 0.03267 0.94914 D73 2.97614 0.00210 0.00435 0.01416 0.02011 2.99624 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.66622 -0.00363 -0.02085 -0.10438 -0.11765 -0.78387 D76 -2.96991 -0.00775 -0.03117 -0.14248 -0.16743 -3.13734 D77 -2.28368 0.00257 -0.01115 -0.00344 -0.01737 -2.30105 D78 1.27140 -0.00411 -0.02811 -0.08596 -0.10791 1.16349 D79 0.66622 0.00363 0.02085 0.10437 0.11765 0.78387 D80 -1.27140 0.00411 0.02811 0.08595 0.10791 -1.16349 D81 2.96991 0.00775 0.03117 0.14248 0.16743 3.13734 D82 2.28368 -0.00257 0.01115 0.00344 0.01737 2.30105 D83 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D84 2.26506 -0.00488 -0.04879 -0.22755 -0.27507 1.98998 D85 -1.75031 -0.00374 -0.00029 -0.03077 -0.03080 -1.78111 D86 -2.26506 0.00488 0.04879 0.22755 0.27507 -1.98998 D87 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D88 2.26782 0.00115 0.04850 0.19677 0.24427 2.51209 D89 1.75031 0.00374 0.00029 0.03078 0.03080 1.78111 D90 -2.26782 -0.00115 -0.04850 -0.19678 -0.24427 -2.51209 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.25153 0.00669 0.05243 0.15554 0.18928 -2.06226 D93 1.03724 -0.00217 0.02493 0.05393 0.06039 1.09762 D94 -0.11073 0.00439 0.01244 0.04591 0.05833 -0.05240 D95 -3.10515 -0.00447 -0.01506 -0.05570 -0.07056 3.10748 D96 2.02911 0.00907 0.06401 0.25782 0.33338 2.36249 D97 -0.96531 0.00021 0.03650 0.15622 0.20449 -0.76081 D98 0.42551 0.00594 0.01462 0.05223 0.05804 0.48355 D99 -1.48986 0.00359 0.01743 0.01959 0.03335 -1.45651 D100 2.65123 0.00136 -0.01462 -0.15633 -0.20132 2.44991 D101 2.25153 -0.00669 -0.05243 -0.15554 -0.18928 2.06226 D102 -1.03724 0.00217 -0.02493 -0.05393 -0.06039 -1.09762 D103 0.11073 -0.00439 -0.01244 -0.04590 -0.05833 0.05240 D104 3.10515 0.00447 0.01506 0.05570 0.07056 -3.10748 D105 -2.02911 -0.00907 -0.06401 -0.25783 -0.33338 -2.36249 D106 0.96531 -0.00021 -0.03650 -0.15622 -0.20449 0.76081 D107 -0.42551 -0.00594 -0.01462 -0.05222 -0.05804 -0.48355 D108 1.48986 -0.00359 -0.01743 -0.01959 -0.03335 1.45651 D109 -2.65123 -0.00136 0.01462 0.15634 0.20132 -2.44991 D110 0.18707 -0.00671 -0.01981 -0.07943 -0.09887 0.08820 D111 -3.08831 0.00263 0.01120 0.01502 0.01897 -3.06934 D112 -0.18707 0.00671 0.01981 0.07943 0.09887 -0.08820 D113 3.08831 -0.00263 -0.01120 -0.01502 -0.01897 3.06934 Item Value Threshold Converged? Maximum Force 0.017798 0.000450 NO RMS Force 0.004451 0.000300 NO Maximum Displacement 0.925094 0.001800 NO RMS Displacement 0.161054 0.001200 NO Predicted change in Energy=-4.850774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500014 -1.220388 -0.743976 2 6 0 -1.388639 -0.028700 -1.371032 3 6 0 -1.388639 -0.028700 1.371032 4 6 0 -1.500014 -1.220388 0.743976 5 6 0 -2.082060 1.194425 -0.776766 6 1 0 -1.695207 2.104806 -1.211644 7 1 0 -3.118087 1.117110 -1.087138 8 6 0 -2.082060 1.194425 0.776766 9 1 0 -1.695207 2.104806 1.211644 10 1 0 -3.118087 1.117110 1.087138 11 1 0 -1.289571 -0.025690 2.441228 12 1 0 -1.289571 -0.025690 -2.441228 13 6 0 0.542445 0.781927 -0.697385 14 6 0 0.542445 0.781927 0.697385 15 6 0 1.573489 -0.186651 -1.142418 16 6 0 1.573489 -0.186651 1.142418 17 8 0 2.192319 -0.672643 0.000000 18 8 0 1.902854 -0.536641 -2.201843 19 8 0 1.902854 -0.536641 2.201843 20 1 0 0.360978 1.740325 -1.126534 21 1 0 0.360978 1.740325 1.126534 22 1 0 -1.483756 -2.149854 -1.277489 23 1 0 -1.483756 -2.149854 1.277489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351194 0.000000 3 C 2.430182 2.742064 0.000000 4 C 1.487951 2.430182 1.351194 0.000000 5 C 2.484185 1.526440 2.567080 2.912517 0.000000 6 H 3.363588 2.161304 3.363933 3.862572 1.080540 7 H 2.863532 2.093912 3.216593 3.381573 1.084279 8 C 2.912517 2.567080 1.526440 2.484185 1.553532 9 H 3.862572 3.363933 2.161304 3.363588 2.220861 10 H 3.381573 3.216593 2.093912 2.863532 2.133886 11 H 3.408388 3.813548 1.074776 2.086206 3.531601 12 H 2.086206 1.074776 3.813548 3.408388 2.210691 13 C 2.860607 2.200000 2.943560 3.202877 2.657909 14 C 3.202877 2.943560 2.200000 2.860607 3.038305 15 C 3.267077 2.975132 3.888005 3.751468 3.924807 16 C 3.751468 3.888005 2.975132 3.267077 4.353582 17 O 3.806160 3.888143 3.888143 3.806160 4.728597 18 O 3.764625 3.432518 4.884400 4.552458 4.572414 19 O 4.552458 4.884400 3.432518 3.764625 5.267660 20 H 3.517878 2.500077 3.525399 3.965844 2.527604 21 H 3.965844 3.525399 2.500077 3.517878 3.144677 22 H 1.071825 2.125346 3.394556 2.224970 3.434078 23 H 2.224970 3.394556 2.125346 1.071825 3.970156 6 7 8 9 10 6 H 0.000000 7 H 1.736557 0.000000 8 C 2.220861 2.133886 0.000000 9 H 2.423288 2.878286 1.080540 0.000000 10 H 2.878286 2.174277 1.084279 1.736557 0.000000 11 H 4.248179 4.135073 2.210691 2.493076 2.546178 12 H 2.493076 2.546178 3.531601 4.248179 4.135073 13 C 2.649822 3.696450 3.038305 3.225133 4.086118 14 C 3.225133 4.086118 2.657909 2.649822 3.696450 15 C 3.992486 4.869675 4.353582 4.634302 5.355520 16 C 4.634302 5.355520 3.924807 3.992486 4.869675 17 O 4.929013 5.708371 4.728597 4.929013 5.708371 18 O 4.572065 5.402528 5.267660 5.619180 6.225925 19 O 5.619180 6.225925 4.572414 4.572065 5.402528 20 H 2.089974 3.534663 3.144677 3.134936 4.170448 21 H 3.134936 4.170448 2.527604 2.089974 3.534663 22 H 4.260420 3.657913 3.970156 4.933825 4.351501 23 H 4.933825 4.351501 3.434078 4.260420 3.657913 11 12 13 14 15 11 H 0.000000 12 H 4.882456 0.000000 13 C 3.722824 2.655092 0.000000 14 C 2.655092 3.722824 1.394770 0.000000 15 C 4.589721 3.148004 1.482987 2.320791 0.000000 16 C 3.148004 4.589721 2.320791 1.482987 2.284836 17 O 4.301361 4.301361 2.307424 2.307424 1.387176 18 O 5.657805 3.241906 2.419241 3.463359 1.163338 19 O 3.241906 5.657805 3.463359 2.419241 3.378617 20 H 4.309529 2.751644 1.065657 2.068365 2.276768 21 H 2.751644 4.309529 2.068365 1.065657 3.214274 22 H 4.287031 2.429829 3.610727 4.074427 3.635815 23 H 2.429829 4.287031 4.074427 3.610727 4.365417 16 17 18 19 20 16 C 0.000000 17 O 1.387176 0.000000 18 O 3.378617 2.224949 0.000000 19 O 1.163338 2.224949 4.403685 0.000000 20 H 3.214274 3.231919 2.952667 4.317411 0.000000 21 H 2.276768 3.231919 4.317411 2.952667 2.253067 22 H 4.365417 4.162651 3.863420 5.116379 4.308053 23 H 3.635815 4.162651 5.116379 3.863420 4.931112 21 22 23 21 H 0.000000 22 H 4.931112 0.000000 23 H 4.308053 2.554979 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476933 -1.218975 0.743976 2 6 0 -0.287326 -1.350736 1.371032 3 6 0 -0.287326 -1.350736 -1.371032 4 6 0 -1.476933 -1.218975 -0.743976 5 6 0 0.770420 -2.277040 0.776766 6 1 0 1.740198 -2.082156 1.211644 7 1 0 0.485321 -3.276064 1.087138 8 6 0 0.770420 -2.277040 -0.776766 9 1 0 1.740198 -2.082156 -1.211644 10 1 0 0.485321 -3.276064 -1.087138 11 1 0 -0.264358 -1.254321 -2.441228 12 1 0 -0.264358 -1.254321 2.441228 13 6 0 0.896842 0.376673 0.697385 14 6 0 0.896842 0.376673 -0.697385 15 6 0 0.156622 1.582191 1.142418 16 6 0 0.156622 1.582191 -1.142418 17 8 0 -0.194276 2.286470 0.000000 18 8 0 -0.119582 1.975492 2.201843 19 8 0 -0.119582 1.975492 -2.201843 20 1 0 1.798789 0.005262 1.126534 21 1 0 1.798789 0.005262 -1.126534 22 1 0 -2.383934 -1.015209 1.277489 23 1 0 -2.383934 -1.015209 -1.277489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378052 0.8094309 0.6282628 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 811.1941255159 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.575523885 A.U. after 17 cycles Convg = 0.3441D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003483827 -0.018184472 0.076176315 2 6 0.007025424 0.023892869 -0.008535016 3 6 0.007025424 0.023892869 0.008535016 4 6 -0.003483827 -0.018184472 -0.076176315 5 6 -0.007713997 -0.003259451 -0.002717590 6 1 0.000586736 0.000663756 0.003001860 7 1 -0.000386220 0.002128483 -0.002610733 8 6 -0.007713997 -0.003259451 0.002717590 9 1 0.000586736 0.000663756 -0.003001860 10 1 -0.000386220 0.002128483 0.002610733 11 1 0.003239187 0.002383662 -0.000049590 12 1 0.003239187 0.002383662 0.000049590 13 6 -0.005229044 0.002415162 0.028385786 14 6 -0.005229044 0.002415162 -0.028385786 15 6 -0.012001298 0.016899155 0.034347671 16 6 -0.012001298 0.016899155 -0.034347671 17 8 -0.009159728 -0.007485411 0.000000000 18 8 0.014894211 -0.015012671 -0.055713330 19 8 0.014894211 -0.015012671 0.055713330 20 1 0.001489122 -0.008226244 -0.021495622 21 1 0.001489122 -0.008226244 0.021495622 22 1 0.006159571 0.000042456 0.001420152 23 1 0.006159571 0.000042456 -0.001420152 ------------------------------------------------------------------- Cartesian Forces: Max 0.076176315 RMS 0.019850945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060855777 RMS 0.008324828 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 4 5 DE= -2.60D-02 DEPred=-4.85D-02 R= 5.37D-01 SS= 1.41D+00 RLast= 1.38D+00 DXNew= 1.4270D+00 4.1263D+00 Trust test= 5.37D-01 RLast= 1.38D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.21835 0.00243 0.00380 0.00738 0.00949 Eigenvalues --- 0.00950 0.01367 0.01417 0.01420 0.01477 Eigenvalues --- 0.01671 0.01705 0.01928 0.02177 0.02213 Eigenvalues --- 0.02576 0.02681 0.02798 0.02925 0.03228 Eigenvalues --- 0.03337 0.03726 0.03995 0.04561 0.04718 Eigenvalues --- 0.04976 0.05073 0.05815 0.06756 0.06907 Eigenvalues --- 0.07978 0.08667 0.10222 0.10864 0.11261 Eigenvalues --- 0.12088 0.13170 0.13284 0.13786 0.14576 Eigenvalues --- 0.15669 0.18092 0.22712 0.24122 0.26413 Eigenvalues --- 0.26727 0.28015 0.28946 0.29156 0.29683 Eigenvalues --- 0.29883 0.30594 0.33250 0.35553 0.37347 Eigenvalues --- 0.40829 0.40915 0.43725 0.60008 0.69449 Eigenvalues --- 0.708741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.21151618D-01 EMin=-2.18349015D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.42D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.22D-03. Quartic linear search produced a step of -0.00076. Iteration 1 RMS(Cart)= 0.04973442 RMS(Int)= 0.00242692 Iteration 2 RMS(Cart)= 0.00189393 RMS(Int)= 0.00111102 Iteration 3 RMS(Cart)= 0.00001178 RMS(Int)= 0.00111097 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00111097 Iteration 1 RMS(Cart)= 0.00014804 RMS(Int)= 0.00005774 Iteration 2 RMS(Cart)= 0.00004137 RMS(Int)= 0.00006328 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00006658 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00006761 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00006790 ClnCor: largest displacement from symmetrization is 6.97D-05 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55339 0.02355 0.00006 0.16347 0.16323 2.71661 R2 2.81182 -0.06086 -0.00018 -0.17536 -0.17620 2.63562 R3 2.02546 -0.00065 0.00000 0.01112 0.01112 2.03657 R4 2.88455 -0.00157 -0.00001 0.07528 0.07548 2.96003 R5 2.03103 0.00026 -0.00001 0.03537 0.03538 2.06641 R6 4.15740 -0.01200 0.00000 0.00000 0.00000 4.15740 R7 2.55339 0.02355 0.00006 0.16344 0.16323 2.71661 R8 2.88455 -0.00157 -0.00001 0.07528 0.07548 2.96003 R9 2.03103 0.00026 -0.00001 0.03538 0.03538 2.06641 R10 4.15740 -0.01200 0.00000 0.00000 0.00000 4.15740 R11 2.02546 -0.00065 0.00000 0.01114 0.01112 2.03657 R12 2.04192 -0.00044 -0.00001 0.00651 0.00650 2.04842 R13 2.04899 0.00096 0.00000 -0.00196 -0.00196 2.04703 R14 2.93575 0.00104 0.00007 -0.04101 -0.04112 2.89463 R15 4.77648 0.00374 -0.00012 0.08519 0.08667 4.86314 R16 2.04192 -0.00044 -0.00001 0.00652 0.00650 2.04842 R17 2.04899 0.00096 0.00000 -0.00196 -0.00196 2.04703 R18 4.77648 0.00374 -0.00012 0.08519 0.08667 4.86314 R19 2.63573 -0.00196 0.00001 0.13487 0.13625 2.77198 R20 2.80244 0.00361 0.00000 0.05933 0.05949 2.86193 R21 2.01380 0.00272 0.00001 -0.00790 -0.00854 2.00526 R22 2.80244 0.00361 0.00000 0.05934 0.05949 2.86193 R23 2.01380 0.00272 0.00001 -0.00791 -0.00854 2.00526 R24 2.62138 0.00706 0.00001 0.04713 0.04669 2.66808 R25 2.19839 0.05947 0.00005 -0.07666 -0.07661 2.12178 R26 2.62138 0.00706 0.00001 0.04714 0.04669 2.66808 R27 2.19839 0.05947 0.00005 -0.07666 -0.07661 2.12178 A1 2.05339 0.00415 0.00002 0.01555 0.01503 2.06841 A2 2.13242 -0.00147 -0.00002 -0.03217 -0.03193 2.10049 A3 2.09181 -0.00289 0.00001 0.01689 0.01718 2.10900 A4 2.08126 0.00054 -0.00005 -0.01855 -0.01786 2.06340 A5 2.06254 0.00264 0.00002 -0.02290 -0.02344 2.03910 A6 1.82887 -0.00516 0.00007 -0.03004 -0.02948 1.79939 A7 2.01228 -0.00177 -0.00004 0.04631 0.04613 2.05842 A8 1.55508 0.00494 -0.00002 0.03817 0.03753 1.59261 A9 1.79564 -0.00241 0.00004 -0.00962 -0.01126 1.78439 A10 2.08126 0.00054 -0.00005 -0.01855 -0.01786 2.06340 A11 2.06254 0.00264 0.00002 -0.02290 -0.02344 2.03910 A12 1.82887 -0.00516 0.00007 -0.03004 -0.02948 1.79939 A13 2.01228 -0.00177 -0.00004 0.04631 0.04613 2.05842 A14 1.55508 0.00494 -0.00002 0.03817 0.03753 1.59261 A15 1.79564 -0.00241 0.00004 -0.00961 -0.01126 1.78439 A16 2.05339 0.00415 0.00002 0.01556 0.01503 2.06841 A17 2.09181 -0.00289 0.00001 0.01688 0.01718 2.10900 A18 2.13242 -0.00147 -0.00002 -0.03218 -0.03193 2.10049 A19 1.93455 -0.00037 0.00001 -0.03365 -0.03320 1.90135 A20 1.83950 0.00327 -0.00001 0.04706 0.04650 1.88600 A21 1.97068 -0.00377 -0.00002 0.00548 0.00545 1.97613 A22 1.24518 -0.00457 0.00005 -0.05946 -0.05831 1.18688 A23 1.86185 -0.00111 0.00001 0.00151 0.00193 1.86378 A24 1.98500 0.00183 0.00001 0.01283 0.01271 1.99771 A25 0.94752 0.00142 0.00000 0.01030 0.01002 0.95754 A26 1.86110 0.00048 -0.00001 -0.03007 -0.02993 1.83117 A27 2.68901 -0.00149 0.00004 0.00504 0.00546 2.69447 A28 1.70962 0.00178 -0.00004 0.02850 0.02782 1.73744 A29 1.97068 -0.00377 -0.00002 0.00548 0.00545 1.97613 A30 1.93455 -0.00037 0.00001 -0.03365 -0.03320 1.90135 A31 1.83950 0.00327 -0.00001 0.04706 0.04650 1.88600 A32 1.24518 -0.00457 0.00005 -0.05947 -0.05831 1.18688 A33 1.98500 0.00183 0.00001 0.01282 0.01271 1.99771 A34 1.86110 0.00048 -0.00001 -0.03007 -0.02993 1.83117 A35 1.70962 0.00178 -0.00004 0.02849 0.02782 1.73744 A36 1.86185 -0.00111 0.00001 0.00150 0.00193 1.86378 A37 0.94752 0.00142 0.00000 0.01031 0.01002 0.95754 A38 2.68901 -0.00149 0.00004 0.00504 0.00546 2.69447 A39 1.88200 -0.00138 -0.00001 -0.01114 -0.01121 1.87079 A40 1.85222 -0.00287 0.00018 0.07703 0.07666 1.92888 A41 1.62943 -0.00027 0.00001 -0.03924 -0.03924 1.59019 A42 1.87559 0.00322 0.00000 -0.00335 -0.00374 1.87185 A43 1.98527 0.00508 -0.00009 0.03355 0.03319 2.01846 A44 2.19559 -0.00526 -0.00008 -0.04995 -0.04844 2.14715 A45 1.88200 -0.00138 -0.00001 -0.01113 -0.01121 1.87079 A46 1.85222 -0.00287 0.00018 0.07704 0.07666 1.92888 A47 1.62943 -0.00027 0.00001 -0.03925 -0.03924 1.59019 A48 1.87559 0.00322 0.00000 -0.00337 -0.00374 1.87185 A49 1.98527 0.00508 -0.00009 0.03354 0.03319 2.01846 A50 2.19559 -0.00526 -0.00008 -0.04993 -0.04844 2.14715 A51 1.86694 -0.00508 -0.00001 -0.01863 -0.01938 1.84756 A52 2.30046 -0.00152 -0.00002 0.08940 0.08776 2.38822 A53 2.11565 0.00665 0.00002 -0.06936 -0.07025 2.04540 A54 1.86694 -0.00508 -0.00001 -0.01863 -0.01938 1.84756 A55 2.30046 -0.00152 -0.00002 0.08940 0.08776 2.38822 A56 2.11565 0.00665 0.00002 -0.06936 -0.07025 2.04540 A57 1.93531 0.00392 0.00000 0.05036 0.05024 1.98554 A58 1.48532 -0.00167 0.00003 0.03029 0.02964 1.51495 A59 1.48532 -0.00167 0.00003 0.03030 0.02964 1.51495 D1 -0.64832 0.00015 -0.00007 0.00620 0.00627 -0.64205 D2 3.03759 -0.00209 0.00005 -0.01757 -0.01721 3.02038 D3 1.05202 0.00315 -0.00006 0.02753 0.02760 1.07962 D4 2.60670 0.00251 -0.00014 0.00227 0.00217 2.60887 D5 0.00942 0.00027 -0.00002 -0.02150 -0.02131 -0.01189 D6 -1.97614 0.00552 -0.00014 0.02360 0.02349 -1.95265 D7 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D8 -3.03091 0.00223 -0.00007 -0.00052 -0.00080 -3.03171 D9 3.03091 -0.00223 0.00007 0.00050 0.00080 3.03171 D10 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D11 2.86992 -0.00377 0.00006 -0.01654 -0.01609 2.85383 D12 -1.40538 -0.00345 0.00007 -0.00516 -0.00530 -1.41068 D13 0.61959 -0.00283 0.00005 -0.00999 -0.00990 0.60968 D14 2.20625 -0.00146 0.00003 -0.00428 -0.00443 2.20182 D15 -0.80092 -0.00029 -0.00003 -0.01355 -0.01345 -0.81437 D16 1.20697 0.00003 -0.00003 -0.00217 -0.00266 1.20430 D17 -3.05125 0.00066 -0.00005 -0.00701 -0.00726 -3.05852 D18 -1.46460 0.00202 -0.00006 -0.00129 -0.00179 -1.46639 D19 1.01142 -0.00075 0.00000 -0.00116 -0.00070 1.01072 D20 3.01931 -0.00043 0.00001 0.01022 0.01008 3.02939 D21 -1.23891 0.00019 -0.00001 0.00538 0.00548 -1.23343 D22 0.34775 0.00155 -0.00003 0.01110 0.01095 0.35870 D23 -0.94086 0.00112 0.00007 -0.00546 -0.00510 -0.94596 D24 1.06463 0.00278 0.00017 0.02312 0.02379 1.08842 D25 -2.97019 -0.00392 0.00016 -0.02379 -0.02364 -2.99384 D26 1.15496 0.00246 0.00002 -0.01756 -0.01718 1.13778 D27 -3.12274 0.00412 0.00013 0.01103 0.01172 -3.11102 D28 -0.87437 -0.00258 0.00011 -0.03588 -0.03572 -0.91009 D29 -3.10764 0.00163 -0.00002 0.03866 0.03855 -3.06909 D30 -1.10215 0.00329 0.00009 0.06724 0.06745 -1.03470 D31 1.14622 -0.00341 0.00007 0.02033 0.02001 1.16623 D32 0.64832 -0.00015 0.00007 -0.00618 -0.00627 0.64205 D33 -2.60670 -0.00251 0.00014 -0.00225 -0.00217 -2.60887 D34 -3.03759 0.00209 -0.00005 0.01757 0.01721 -3.02038 D35 -0.00942 -0.00027 0.00002 0.02150 0.02131 0.01189 D36 -1.05202 -0.00315 0.00006 -0.02752 -0.02760 -1.07962 D37 1.97614 -0.00552 0.00014 -0.02359 -0.02349 1.95265 D38 -0.61959 0.00283 -0.00005 0.00998 0.00990 -0.60968 D39 -2.86992 0.00377 -0.00006 0.01654 0.01609 -2.85383 D40 1.40538 0.00345 -0.00007 0.00515 0.00530 1.41068 D41 -2.20625 0.00146 -0.00003 0.00428 0.00443 -2.20182 D42 3.05125 -0.00066 0.00005 0.00701 0.00726 3.05852 D43 0.80092 0.00029 0.00003 0.01356 0.01345 0.81437 D44 -1.20697 -0.00003 0.00003 0.00218 0.00266 -1.20430 D45 1.46460 -0.00202 0.00006 0.00131 0.00179 1.46639 D46 1.23891 -0.00019 0.00001 -0.00540 -0.00548 1.23343 D47 -1.01142 0.00075 0.00000 0.00116 0.00070 -1.01072 D48 -3.01931 0.00043 -0.00001 -0.01022 -0.01008 -3.02939 D49 -0.34775 -0.00155 0.00003 -0.01110 -0.01095 -0.35870 D50 0.94086 -0.00112 -0.00007 0.00547 0.00510 0.94596 D51 -1.06463 -0.00278 -0.00017 -0.02311 -0.02379 -1.08842 D52 2.97019 0.00392 -0.00016 0.02378 0.02364 2.99384 D53 -1.15496 -0.00246 -0.00002 0.01757 0.01718 -1.13778 D54 3.12274 -0.00412 -0.00013 -0.01101 -0.01172 3.11102 D55 0.87437 0.00258 -0.00011 0.03588 0.03572 0.91009 D56 3.10764 -0.00163 0.00002 -0.03865 -0.03855 3.06909 D57 1.10215 -0.00329 -0.00009 -0.06722 -0.06745 1.03470 D58 -1.14622 0.00341 -0.00007 -0.02033 -0.02001 -1.16623 D59 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D60 2.22403 -0.00223 0.00001 -0.03101 -0.03056 2.19347 D61 -2.01205 -0.00224 0.00002 -0.04146 -0.04061 -2.05266 D62 1.27489 -0.00432 0.00004 -0.05309 -0.05222 1.22268 D63 -2.22403 0.00223 -0.00001 0.03102 0.03056 -2.19347 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04710 -0.00001 0.00001 -0.01044 -0.01005 2.03705 D66 -0.94914 -0.00209 0.00002 -0.02208 -0.02165 -0.97079 D67 2.01205 0.00224 -0.00002 0.04146 0.04061 2.05266 D68 -2.04710 0.00001 -0.00001 0.01044 0.01005 -2.03705 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -2.99624 -0.00208 0.00002 -0.01164 -0.01161 -3.00785 D71 -1.27489 0.00432 -0.00004 0.05309 0.05222 -1.22268 D72 0.94914 0.00209 -0.00002 0.02208 0.02165 0.97079 D73 2.99624 0.00208 -0.00002 0.01163 0.01161 3.00785 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.78387 -0.00027 0.00009 -0.03245 -0.03270 -0.81656 D76 -3.13734 -0.00412 0.00013 -0.04279 -0.04286 3.10298 D77 -2.30105 0.00095 0.00001 -0.01631 -0.01710 -2.31815 D78 1.16349 -0.00488 0.00008 -0.03644 -0.03744 1.12605 D79 0.78387 0.00027 -0.00009 0.03246 0.03270 0.81656 D80 -1.16349 0.00488 -0.00008 0.03644 0.03744 -1.12605 D81 3.13734 0.00412 -0.00013 0.04279 0.04286 -3.10298 D82 2.30105 -0.00095 -0.00001 0.01631 0.01710 2.31815 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.98998 -0.00241 0.00021 0.08213 0.08167 2.07166 D85 -1.78111 -0.00112 0.00002 0.03756 0.03841 -1.74269 D86 -1.98998 0.00241 -0.00021 -0.08213 -0.08167 -2.07166 D87 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D88 2.51209 0.00129 -0.00018 -0.04456 -0.04326 2.46884 D89 1.78111 0.00112 -0.00002 -0.03756 -0.03841 1.74269 D90 -2.51209 -0.00129 0.00018 0.04457 0.04326 -2.46884 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.06226 0.00282 -0.00014 0.01598 0.01280 -2.04946 D93 1.09762 -0.00061 -0.00005 -0.07595 -0.07926 1.01836 D94 -0.05240 0.00136 -0.00004 0.03885 0.03667 -0.01573 D95 3.10748 -0.00207 0.00005 -0.05308 -0.05539 3.05209 D96 2.36249 0.00828 -0.00025 0.02960 0.02920 2.39169 D97 -0.76081 0.00485 -0.00015 -0.06233 -0.06286 -0.82367 D98 0.48355 0.00055 -0.00004 0.01905 0.01849 0.50204 D99 -1.45651 0.00104 -0.00003 0.04307 0.04383 -1.41269 D100 2.44991 -0.00526 0.00015 0.06824 0.06819 2.51809 D101 2.06226 -0.00282 0.00014 -0.01598 -0.01280 2.04946 D102 -1.09762 0.00061 0.00005 0.07595 0.07926 -1.01836 D103 0.05240 -0.00136 0.00004 -0.03886 -0.03667 0.01573 D104 -3.10748 0.00207 -0.00005 0.05307 0.05539 -3.05209 D105 -2.36249 -0.00828 0.00025 -0.02959 -0.02920 -2.39169 D106 0.76081 -0.00485 0.00015 0.06234 0.06286 0.82367 D107 -0.48355 -0.00055 0.00004 -0.01905 -0.01849 -0.50204 D108 1.45651 -0.00104 0.00003 -0.04307 -0.04383 1.41269 D109 -2.44991 0.00526 -0.00015 -0.06825 -0.06819 -2.51809 D110 0.08820 -0.00213 0.00007 -0.06218 -0.06069 0.02750 D111 -3.06934 0.00078 -0.00001 0.01988 0.01196 -3.05737 D112 -0.08820 0.00213 -0.00007 0.06219 0.06069 -0.02750 D113 3.06934 -0.00078 0.00001 -0.01988 -0.01196 3.05737 Item Value Threshold Converged? Maximum Force 0.059641 0.000450 NO RMS Force 0.008244 0.000300 NO Maximum Displacement 0.245948 0.001800 NO RMS Displacement 0.049793 0.001200 NO Predicted change in Energy=-5.262912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517279 -1.262573 -0.697355 2 6 0 -1.414282 -0.003554 -1.383556 3 6 0 -1.414282 -0.003554 1.383556 4 6 0 -1.517279 -1.262573 0.697355 5 6 0 -2.141915 1.238454 -0.765886 6 1 0 -1.741229 2.140124 -1.214724 7 1 0 -3.187437 1.188141 -1.044759 8 6 0 -2.141915 1.238454 0.765886 9 1 0 -1.741229 2.140124 1.214724 10 1 0 -3.187437 1.188141 1.044759 11 1 0 -1.299021 -0.041712 2.470291 12 1 0 -1.299021 -0.041712 -2.470291 13 6 0 0.543929 0.759826 -0.733435 14 6 0 0.543929 0.759826 0.733435 15 6 0 1.651817 -0.169975 -1.182516 16 6 0 1.651817 -0.169975 1.182516 17 8 0 2.256217 -0.649326 0.000000 18 8 0 2.033004 -0.579521 -2.155985 19 8 0 2.033004 -0.579521 2.155985 20 1 0 0.354061 1.697368 -1.192763 21 1 0 0.354061 1.697368 1.192763 22 1 0 -1.491139 -2.187559 -1.249779 23 1 0 -1.491139 -2.187559 1.249779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.437570 0.000000 3 C 2.434323 2.767111 0.000000 4 C 1.394710 2.434323 1.437570 0.000000 5 C 2.578760 1.566382 2.586916 2.964183 0.000000 6 H 3.449082 2.175029 3.384273 3.909545 1.083980 7 H 2.985986 2.163100 3.234336 3.439533 1.083244 8 C 2.964183 2.586916 1.566382 2.578760 1.531772 9 H 3.909545 3.384273 2.175029 3.449082 2.212774 10 H 3.439533 3.234336 2.163100 2.985986 2.091431 11 H 3.401781 3.855759 1.093496 2.163663 3.580801 12 H 2.163663 1.093496 3.855759 3.401781 2.292225 13 C 2.887902 2.199999 2.983117 3.222706 2.728351 14 C 3.222706 2.983117 2.199999 2.887902 3.113006 15 C 3.387081 3.077186 4.001672 3.843287 4.068127 16 C 3.843287 4.001672 3.077186 3.387081 4.491363 17 O 3.886084 3.975401 3.975401 3.886084 4.847047 18 O 3.898547 3.579408 4.974321 4.605716 4.761025 19 O 4.605716 4.974321 3.579408 3.898547 5.410389 20 H 3.536749 2.461011 3.557750 3.979411 2.573465 21 H 3.979411 3.557750 2.461011 3.536749 3.205745 22 H 1.077708 2.189448 3.422022 2.155833 3.520686 23 H 2.155833 3.422022 2.189448 1.077708 4.027901 6 7 8 9 10 6 H 0.000000 7 H 1.739734 0.000000 8 C 2.212774 2.091431 0.000000 9 H 2.429447 2.846585 1.083980 0.000000 10 H 2.846585 2.089518 1.083244 1.739734 0.000000 11 H 4.305263 4.175432 2.292225 2.555857 2.666608 12 H 2.555857 2.666608 3.580801 4.305263 4.175432 13 C 2.712713 3.768749 3.113006 3.304920 4.155541 14 C 3.304920 4.155541 2.728351 2.712713 3.768749 15 C 4.104918 5.028104 4.491363 4.753533 5.497600 16 C 4.753533 5.497600 4.068127 4.104918 5.028104 17 O 5.023561 5.839622 4.847047 5.023561 5.839622 18 O 4.746291 5.622496 5.410389 5.744822 6.373570 19 O 5.744822 6.373570 4.761025 4.746291 5.622496 20 H 2.141671 3.580981 3.205745 3.222152 4.219955 21 H 3.222152 4.219955 2.573465 2.141671 3.580981 22 H 4.335045 3.783492 4.027901 4.986497 4.420145 23 H 4.986497 4.420145 3.520686 4.335045 3.783492 11 12 13 14 15 11 H 0.000000 12 H 4.940582 0.000000 13 C 3.781903 2.656237 0.000000 14 C 2.656237 3.781903 1.466870 0.000000 15 C 4.697541 3.222151 1.514470 2.400586 0.000000 16 C 3.222151 4.697541 2.400586 1.514470 2.365032 17 O 4.371641 4.371641 2.335715 2.335715 1.411886 18 O 5.726609 3.389752 2.456592 3.515671 1.122797 19 O 3.389752 5.726609 3.515671 2.456592 3.385058 20 H 4.378932 2.718300 1.061140 2.150645 2.274038 21 H 2.718300 4.378932 2.150645 1.061140 3.288327 22 H 4.298894 2.476129 3.618728 4.094108 3.735417 23 H 2.476129 4.298894 4.094108 3.618728 4.457003 16 17 18 19 20 16 C 0.000000 17 O 1.411886 0.000000 18 O 3.385058 2.168633 0.000000 19 O 1.122797 2.168633 4.311970 0.000000 20 H 3.288327 3.247746 2.988457 4.383741 0.000000 21 H 2.274038 3.247746 4.383741 2.988457 2.385526 22 H 4.457003 4.239197 3.978264 5.157965 4.301241 23 H 3.735417 4.239197 5.157965 3.978264 4.946052 21 22 23 21 H 0.000000 22 H 4.946052 0.000000 23 H 4.301241 2.499558 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529368 -1.242284 0.697355 2 6 0 -0.276210 -1.401444 1.383556 3 6 0 -0.276210 -1.401444 -1.383556 4 6 0 -1.529368 -1.242284 -0.697355 5 6 0 0.788810 -2.369828 0.765886 6 1 0 1.753779 -2.163935 1.214724 7 1 0 0.523721 -3.382436 1.044759 8 6 0 0.788810 -2.369828 -0.765886 9 1 0 1.753779 -2.163935 -1.214724 10 1 0 0.523721 -3.382436 -1.044759 11 1 0 -0.289749 -1.280788 -2.470291 12 1 0 -0.289749 -1.280788 2.470291 13 6 0 0.875018 0.356968 0.733435 14 6 0 0.875018 0.356968 -0.733435 15 6 0 0.193985 1.632954 1.182516 16 6 0 0.193985 1.632954 -1.182516 17 8 0 -0.150252 2.323300 0.000000 18 8 0 -0.128036 2.090484 2.155985 19 8 0 -0.128036 2.090484 -2.155985 20 1 0 1.753160 -0.022376 1.192763 21 1 0 1.753160 -0.022376 -1.192763 22 1 0 -2.429028 -1.025733 1.249779 23 1 0 -2.429028 -1.025733 -1.249779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377342 0.7579742 0.6022597 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 799.8582674374 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.556253557 A.U. after 16 cycles Convg = 0.2767D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001576780 0.021284393 0.020260203 2 6 0.027427098 -0.000091076 0.019516587 3 6 0.027427098 -0.000091076 -0.019516587 4 6 -0.001576780 0.021284393 -0.020260203 5 6 0.003603300 -0.015917803 -0.022964399 6 1 -0.000181474 -0.000698337 0.004738613 7 1 0.001518914 -0.001953057 -0.009116142 8 6 0.003603300 -0.015917803 0.022964399 9 1 -0.000181474 -0.000698337 -0.004738613 10 1 0.001518914 -0.001953057 0.009116142 11 1 -0.003001536 0.005007376 -0.014105878 12 1 -0.003001536 0.005007376 0.014105878 13 6 -0.021818025 -0.016681137 0.032474996 14 6 -0.021818025 -0.016681137 -0.032474996 15 6 -0.048142560 0.038589239 0.156570585 16 6 -0.048142560 0.038589239 -0.156570585 17 8 -0.016988777 0.012681488 0.000000000 18 8 0.042368650 -0.041474518 -0.155850774 19 8 0.042368650 -0.041474518 0.155850774 20 1 0.004905741 0.001188083 -0.013552109 21 1 0.004905741 0.001188083 0.013552109 22 1 0.003391062 0.004406093 0.002092087 23 1 0.003391062 0.004406093 -0.002092087 ------------------------------------------------------------------- Cartesian Forces: Max 0.156570585 RMS 0.042235388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.164635265 RMS 0.018236592 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 6 5 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00378 0.00737 0.00934 0.00947 Eigenvalues --- 0.01362 0.01413 0.01418 0.01473 0.01658 Eigenvalues --- 0.01699 0.01928 0.02152 0.02222 0.02472 Eigenvalues --- 0.02673 0.02779 0.02915 0.03223 0.03300 Eigenvalues --- 0.03715 0.03964 0.04516 0.04671 0.04959 Eigenvalues --- 0.05056 0.05284 0.06408 0.06874 0.06962 Eigenvalues --- 0.08501 0.09747 0.10216 0.11272 0.11494 Eigenvalues --- 0.12045 0.13129 0.13783 0.14451 0.15500 Eigenvalues --- 0.16919 0.19692 0.24089 0.24141 0.26625 Eigenvalues --- 0.26668 0.27926 0.29143 0.29352 0.29880 Eigenvalues --- 0.30253 0.30661 0.34410 0.35444 0.38600 Eigenvalues --- 0.40829 0.40937 0.43699 0.60481 0.69449 Eigenvalues --- 1.029431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.37489286D-02 EMin= 2.43195338D-03 Quartic linear search produced a step of -0.79268. Iteration 1 RMS(Cart)= 0.08161067 RMS(Int)= 0.00473552 Iteration 2 RMS(Cart)= 0.00542782 RMS(Int)= 0.00124432 Iteration 3 RMS(Cart)= 0.00003450 RMS(Int)= 0.00124400 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124400 Iteration 1 RMS(Cart)= 0.00003250 RMS(Int)= 0.00001267 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00001390 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00001464 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001487 ClnCor: largest displacement from symmetrization is 2.97D-05 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71661 -0.02647 -0.12939 0.08265 -0.04602 2.67059 R2 2.63562 -0.03039 0.13967 -0.22917 -0.08802 2.54760 R3 2.03657 -0.00477 -0.00881 0.00017 -0.00865 2.02793 R4 2.96003 -0.02302 -0.05983 -0.00990 -0.07051 2.88952 R5 2.06641 -0.01451 -0.02804 -0.00267 -0.03072 2.03569 R6 4.15740 -0.02999 0.00000 0.00000 0.00000 4.15740 R7 2.71661 -0.02647 -0.12939 0.08266 -0.04602 2.67059 R8 2.96003 -0.02302 -0.05983 -0.00990 -0.07051 2.88952 R9 2.06641 -0.01451 -0.02804 -0.00267 -0.03072 2.03569 R10 4.15740 -0.02999 0.00000 0.00000 0.00000 4.15740 R11 2.03657 -0.00477 -0.00881 0.00016 -0.00865 2.02793 R12 2.04842 -0.00261 -0.00515 0.00503 -0.00013 2.04830 R13 2.04703 0.00097 0.00155 0.00693 0.00848 2.05551 R14 2.89463 0.00905 0.03260 0.00939 0.03913 2.93376 R15 4.86314 -0.00473 -0.06870 0.13115 0.06209 4.92523 R16 2.04842 -0.00261 -0.00515 0.00502 -0.00013 2.04830 R17 2.04703 0.00097 0.00155 0.00693 0.00848 2.05551 R18 4.86314 -0.00473 -0.06870 0.13116 0.06209 4.92523 R19 2.77198 -0.02807 -0.10800 0.02229 -0.08082 2.69116 R20 2.86193 -0.01311 -0.04716 -0.00729 -0.05341 2.80852 R21 2.00526 0.00725 0.00677 -0.00082 0.00655 2.01182 R22 2.86193 -0.01311 -0.04716 -0.00729 -0.05341 2.80852 R23 2.00526 0.00725 0.00677 -0.00082 0.00655 2.01182 R24 2.66808 -0.00485 -0.03701 0.00556 -0.03436 2.63372 R25 2.12178 0.16464 0.06073 0.09264 0.15337 2.27515 R26 2.66808 -0.00485 -0.03701 0.00556 -0.03436 2.63372 R27 2.12178 0.16464 0.06073 0.09264 0.15337 2.27515 A1 2.06841 0.00371 -0.01191 0.02206 0.01019 2.07860 A2 2.10049 -0.00261 0.02531 -0.02981 -0.00483 2.09566 A3 2.10900 -0.00137 -0.01362 0.00439 -0.00950 2.09949 A4 2.06340 -0.00009 0.01416 0.00203 0.01580 2.07921 A5 2.03910 0.00404 0.01858 0.00311 0.02231 2.06141 A6 1.79939 -0.00646 0.02337 -0.04403 -0.02037 1.77903 A7 2.05842 -0.00443 -0.03657 0.01903 -0.01862 2.03979 A8 1.59261 0.00838 -0.02975 0.02867 -0.00044 1.59217 A9 1.78439 -0.00131 0.00892 -0.02946 -0.01993 1.76446 A10 2.06340 -0.00009 0.01416 0.00203 0.01580 2.07921 A11 2.03910 0.00404 0.01858 0.00311 0.02231 2.06141 A12 1.79939 -0.00646 0.02337 -0.04403 -0.02037 1.77903 A13 2.05842 -0.00443 -0.03657 0.01903 -0.01862 2.03979 A14 1.59261 0.00838 -0.02975 0.02867 -0.00044 1.59217 A15 1.78439 -0.00131 0.00892 -0.02946 -0.01993 1.76446 A16 2.06841 0.00371 -0.01191 0.02205 0.01019 2.07860 A17 2.10900 -0.00137 -0.01362 0.00439 -0.00950 2.09949 A18 2.10049 -0.00261 0.02531 -0.02981 -0.00483 2.09566 A19 1.90135 0.00207 0.02631 0.00007 0.02610 1.92746 A20 1.88600 0.00112 -0.03686 0.00754 -0.02903 1.85697 A21 1.97613 -0.00530 -0.00432 -0.00856 -0.01273 1.96340 A22 1.18688 -0.00284 0.04622 -0.03540 0.00989 1.19677 A23 1.86378 -0.00196 -0.00153 -0.00127 -0.00263 1.86115 A24 1.99771 -0.00117 -0.01007 -0.00693 -0.01675 1.98096 A25 0.95754 0.00174 -0.00794 0.00808 0.00068 0.95822 A26 1.83117 0.00566 0.02373 0.01092 0.03425 1.86542 A27 2.69447 -0.00306 -0.00433 -0.02274 -0.02766 2.66681 A28 1.73744 -0.00187 -0.02205 0.01902 -0.00222 1.73523 A29 1.97613 -0.00530 -0.00432 -0.00856 -0.01273 1.96340 A30 1.90135 0.00207 0.02631 0.00007 0.02610 1.92746 A31 1.88600 0.00112 -0.03686 0.00754 -0.02903 1.85697 A32 1.18688 -0.00284 0.04622 -0.03540 0.00989 1.19677 A33 1.99771 -0.00117 -0.01007 -0.00692 -0.01675 1.98096 A34 1.83117 0.00566 0.02373 0.01092 0.03425 1.86542 A35 1.73744 -0.00187 -0.02205 0.01902 -0.00222 1.73523 A36 1.86378 -0.00196 -0.00153 -0.00127 -0.00263 1.86115 A37 0.95754 0.00174 -0.00794 0.00808 0.00068 0.95822 A38 2.69447 -0.00306 -0.00433 -0.02275 -0.02766 2.66681 A39 1.87079 0.00099 0.00889 -0.00847 -0.00044 1.87035 A40 1.92888 -0.00600 -0.06077 -0.07653 -0.13829 1.79059 A41 1.59019 0.00346 0.03110 0.00124 0.03301 1.62321 A42 1.87185 0.00391 0.00296 -0.00164 -0.00091 1.87094 A43 2.01846 0.00314 -0.02631 0.05912 0.03149 2.04996 A44 2.14715 -0.00601 0.03840 0.00723 0.04188 2.18903 A45 1.87079 0.00099 0.00889 -0.00847 -0.00044 1.87035 A46 1.92888 -0.00600 -0.06077 -0.07654 -0.13829 1.79059 A47 1.59019 0.00346 0.03110 0.00124 0.03301 1.62321 A48 1.87185 0.00391 0.00296 -0.00163 -0.00091 1.87094 A49 2.01846 0.00314 -0.02631 0.05912 0.03149 2.04996 A50 2.14715 -0.00601 0.03840 0.00722 0.04188 2.18903 A51 1.84756 -0.00174 0.01536 0.00246 0.02139 1.86895 A52 2.38822 -0.02614 -0.06956 -0.03881 -0.10906 2.27915 A53 2.04540 0.02790 0.05569 0.03418 0.08907 2.13446 A54 1.84756 -0.00174 0.01536 0.00246 0.02139 1.86895 A55 2.38822 -0.02614 -0.06956 -0.03881 -0.10906 2.27915 A56 2.04540 0.02790 0.05569 0.03418 0.08907 2.13446 A57 1.98554 -0.00434 -0.03982 -0.00019 -0.04095 1.94459 A58 1.51495 -0.00861 -0.02349 -0.03072 -0.05329 1.46166 A59 1.51495 -0.00861 -0.02349 -0.03072 -0.05329 1.46166 D1 -0.64205 -0.00464 -0.00497 0.02212 0.01772 -0.62433 D2 3.02038 -0.00239 0.01364 -0.03091 -0.01734 3.00304 D3 1.07962 0.00148 -0.02188 0.03109 0.01009 1.08971 D4 2.60887 -0.00179 -0.00172 0.05655 0.05504 2.66392 D5 -0.01189 0.00046 0.01690 0.00352 0.01999 0.00810 D6 -1.95265 0.00432 -0.01862 0.06552 0.04741 -1.90523 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.03171 0.00294 0.00064 0.03683 0.03710 -2.99461 D9 3.03171 -0.00294 -0.00064 -0.03682 -0.03710 2.99461 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 2.85383 -0.00268 0.01275 -0.04751 -0.03502 2.81881 D12 -1.41068 -0.00330 0.00420 -0.04492 -0.04050 -1.45118 D13 0.60968 0.00134 0.00785 -0.03160 -0.02390 0.58579 D14 2.20182 0.00007 0.00351 -0.02109 -0.01744 2.18438 D15 -0.81437 -0.00240 0.01066 0.00129 0.01171 -0.80266 D16 1.20430 -0.00302 0.00211 0.00387 0.00623 1.21053 D17 -3.05852 0.00162 0.00576 0.01719 0.02283 -3.03569 D18 -1.46639 0.00035 0.00142 0.02770 0.02929 -1.43709 D19 1.01072 0.00003 0.00056 -0.01346 -0.01397 0.99675 D20 3.02939 -0.00060 -0.00799 -0.01088 -0.01945 3.00994 D21 -1.23343 0.00404 -0.00434 0.00244 -0.00285 -1.23627 D22 0.35870 0.00278 -0.00868 0.01295 0.00361 0.36232 D23 -0.94596 0.00128 0.00405 -0.00282 0.00056 -0.94540 D24 1.08842 0.00331 -0.01886 -0.05041 -0.06668 1.02175 D25 -2.99384 -0.00348 0.01874 -0.06453 -0.04525 -3.03909 D26 1.13778 0.00252 0.01362 0.00042 0.01372 1.15150 D27 -3.11102 0.00455 -0.00929 -0.04717 -0.05352 3.11864 D28 -0.91009 -0.00224 0.02832 -0.06129 -0.03210 -0.94219 D29 -3.06909 -0.00007 -0.03056 0.02327 -0.00829 -3.07737 D30 -1.03470 0.00196 -0.05347 -0.02432 -0.07553 -1.11022 D31 1.16623 -0.00483 -0.01586 -0.03844 -0.05410 1.11212 D32 0.64205 0.00464 0.00497 -0.02213 -0.01772 0.62433 D33 -2.60887 0.00179 0.00172 -0.05656 -0.05504 -2.66392 D34 -3.02038 0.00239 -0.01364 0.03091 0.01734 -3.00304 D35 0.01189 -0.00046 -0.01690 -0.00352 -0.01999 -0.00810 D36 -1.07962 -0.00148 0.02188 -0.03110 -0.01009 -1.08971 D37 1.95265 -0.00432 0.01862 -0.06553 -0.04741 1.90523 D38 -0.60968 -0.00134 -0.00785 0.03160 0.02390 -0.58579 D39 -2.85383 0.00268 -0.01275 0.04751 0.03502 -2.81881 D40 1.41068 0.00330 -0.00420 0.04492 0.04050 1.45118 D41 -2.20182 -0.00007 -0.00351 0.02109 0.01744 -2.18438 D42 3.05852 -0.00162 -0.00576 -0.01720 -0.02283 3.03569 D43 0.81437 0.00240 -0.01066 -0.00129 -0.01171 0.80266 D44 -1.20430 0.00302 -0.00211 -0.00388 -0.00623 -1.21053 D45 1.46639 -0.00035 -0.00142 -0.02771 -0.02929 1.43709 D46 1.23343 -0.00404 0.00434 -0.00244 0.00285 1.23627 D47 -1.01072 -0.00003 -0.00056 0.01347 0.01397 -0.99675 D48 -3.02939 0.00060 0.00799 0.01088 0.01945 -3.00994 D49 -0.35870 -0.00278 0.00868 -0.01295 -0.00361 -0.36232 D50 0.94596 -0.00128 -0.00405 0.00282 -0.00056 0.94540 D51 -1.08842 -0.00331 0.01886 0.05041 0.06668 -1.02175 D52 2.99384 0.00348 -0.01874 0.06453 0.04525 3.03909 D53 -1.13778 -0.00252 -0.01362 -0.00043 -0.01372 -1.15150 D54 3.11102 -0.00455 0.00929 0.04716 0.05352 -3.11864 D55 0.91009 0.00224 -0.02832 0.06129 0.03210 0.94219 D56 3.06909 0.00007 0.03056 -0.02328 0.00829 3.07737 D57 1.03470 -0.00196 0.05347 0.02431 0.07553 1.11022 D58 -1.16623 0.00483 0.01586 0.03844 0.05410 -1.11212 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.19347 -0.00273 0.02423 -0.01325 0.01104 2.20451 D61 -2.05266 -0.00209 0.03219 -0.01143 0.02074 -2.03192 D62 1.22268 -0.00396 0.04139 -0.03121 0.00953 1.23221 D63 -2.19347 0.00273 -0.02423 0.01325 -0.01104 -2.20451 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.03705 0.00063 0.00796 0.00182 0.00970 2.04676 D66 -0.97079 -0.00123 0.01716 -0.01795 -0.00151 -0.97230 D67 2.05266 0.00209 -0.03219 0.01143 -0.02074 2.03192 D68 -2.03705 -0.00063 -0.00796 -0.00183 -0.00970 -2.04676 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.00785 -0.00186 0.00920 -0.01978 -0.01121 -3.01906 D71 -1.22268 0.00396 -0.04139 0.03121 -0.00953 -1.23221 D72 0.97079 0.00123 -0.01716 0.01795 0.00151 0.97230 D73 3.00785 0.00186 -0.00920 0.01978 0.01121 3.01906 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.81656 0.00332 0.02592 -0.03836 -0.01157 -0.82813 D76 3.10298 -0.00213 0.03397 -0.07807 -0.04332 3.05966 D77 -2.31815 0.00501 0.01355 0.00621 0.01966 -2.29848 D78 1.12605 -0.00178 0.02968 -0.05540 -0.02421 1.10184 D79 0.81656 -0.00332 -0.02592 0.03836 0.01157 0.82813 D80 -1.12605 0.00178 -0.02968 0.05540 0.02421 -1.10184 D81 -3.10298 0.00213 -0.03397 0.07807 0.04332 -3.05966 D82 2.31815 -0.00501 -0.01355 -0.00621 -0.01966 2.29848 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 2.07166 -0.00446 -0.06474 -0.09485 -0.15984 1.91182 D85 -1.74269 -0.00586 -0.03045 -0.02037 -0.05222 -1.79491 D86 -2.07166 0.00446 0.06474 0.09485 0.15984 -1.91182 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.46884 -0.00139 0.03429 0.07448 0.10762 2.57646 D89 1.74269 0.00586 0.03045 0.02037 0.05222 1.79491 D90 -2.46884 0.00139 -0.03429 -0.07449 -0.10762 -2.57646 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -2.04946 -0.00016 -0.01014 0.07942 0.06691 -1.98255 D93 1.01836 0.00189 0.06283 0.04187 0.10282 1.12118 D94 -0.01573 0.00006 -0.02906 0.02753 -0.00010 -0.01583 D95 3.05209 0.00211 0.04391 -0.01002 0.03581 3.08790 D96 2.39169 0.00337 -0.02314 0.13327 0.11145 2.50314 D97 -0.82367 0.00542 0.04983 0.09572 0.14736 -0.67631 D98 0.50204 -0.00262 -0.01466 0.01011 -0.00450 0.49754 D99 -1.41269 -0.00612 -0.03474 0.00762 -0.02911 -1.44180 D100 2.51809 -0.00952 -0.05405 -0.08133 -0.13959 2.37851 D101 2.04946 0.00016 0.01014 -0.07942 -0.06691 1.98255 D102 -1.01836 -0.00189 -0.06283 -0.04188 -0.10282 -1.12118 D103 0.01573 -0.00006 0.02906 -0.02752 0.00010 0.01583 D104 -3.05209 -0.00211 -0.04391 0.01003 -0.03581 -3.08790 D105 -2.39169 -0.00337 0.02314 -0.13327 -0.11145 -2.50314 D106 0.82367 -0.00542 -0.04983 -0.09573 -0.14736 0.67631 D107 -0.50204 0.00262 0.01466 -0.01011 0.00450 -0.49754 D108 1.41269 0.00612 0.03474 -0.00762 0.02911 1.44180 D109 -2.51809 0.00952 0.05405 0.08134 0.13959 -2.37851 D110 0.02750 -0.00023 0.04811 -0.04812 -0.00066 0.02685 D111 -3.05737 0.00059 -0.00948 -0.01592 -0.02336 -3.08073 D112 -0.02750 0.00023 -0.04811 0.04811 0.00066 -0.02685 D113 3.05737 -0.00059 0.00948 0.01592 0.02336 3.08073 Item Value Threshold Converged? Maximum Force 0.164635 0.000450 NO RMS Force 0.017980 0.000300 NO Maximum Displacement 0.436588 0.001800 NO RMS Displacement 0.081933 0.001200 NO Predicted change in Energy=-3.108755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420499 -1.224459 -0.674066 2 6 0 -1.378515 0.009717 -1.361257 3 6 0 -1.378515 0.009717 1.361257 4 6 0 -1.420499 -1.224459 0.674066 5 6 0 -2.118806 1.212953 -0.776240 6 1 0 -1.745013 2.134002 -1.208460 7 1 0 -3.155414 1.118952 -1.092099 8 6 0 -2.118806 1.212953 0.776240 9 1 0 -1.745013 2.134002 1.208460 10 1 0 -3.155414 1.118952 1.092099 11 1 0 -1.247841 -0.008829 2.430382 12 1 0 -1.247841 -0.008829 -2.430382 13 6 0 0.558515 0.826082 -0.712050 14 6 0 0.558515 0.826082 0.712050 15 6 0 1.515722 -0.222485 -1.151453 16 6 0 1.515722 -0.222485 1.151453 17 8 0 2.060503 -0.787976 0.000000 18 8 0 1.801972 -0.608837 -2.255222 19 8 0 1.801972 -0.608837 2.255222 20 1 0 0.394269 1.756408 -1.202871 21 1 0 0.394269 1.756408 1.202871 22 1 0 -1.316035 -2.145164 -1.215365 23 1 0 -1.316035 -2.145164 1.215365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413218 0.000000 3 C 2.380649 2.722513 0.000000 4 C 1.348132 2.380649 1.413218 0.000000 5 C 2.537528 1.529070 2.562167 2.920958 0.000000 6 H 3.416160 2.161078 3.354154 3.863739 1.083913 7 H 2.945548 2.111923 3.225946 3.408936 1.087731 8 C 2.920958 2.562167 1.529070 2.537528 1.552479 9 H 3.863739 3.354154 2.161078 3.416160 2.219704 10 H 3.408936 3.225946 2.111923 2.945548 2.138710 11 H 3.338437 3.793935 1.077241 2.142945 3.540304 12 H 2.142945 1.077241 3.793935 3.338437 2.233275 13 C 2.850028 2.200001 2.952480 3.168996 2.705889 14 C 3.168996 2.952480 2.200001 2.850028 3.087511 15 C 3.138988 2.911106 3.839822 3.599704 3.925692 16 C 3.599704 3.839822 2.911106 3.138988 4.357324 17 O 3.572431 3.783672 3.783672 3.572431 4.698180 18 O 3.641890 3.361142 4.855617 4.398186 4.569333 19 O 4.398186 4.855617 3.361142 3.641890 5.280263 20 H 3.529672 2.493748 3.573295 3.962555 2.606320 21 H 3.962555 3.573295 2.493748 3.529672 3.244652 22 H 1.073133 2.160717 3.359522 2.104414 3.480549 23 H 2.104414 3.359522 2.160717 1.073133 3.985960 6 7 8 9 10 6 H 0.000000 7 H 1.741579 0.000000 8 C 2.219704 2.138710 0.000000 9 H 2.416920 2.883076 1.083913 0.000000 10 H 2.883076 2.184198 1.087731 1.741579 0.000000 11 H 4.252067 4.161562 2.233275 2.516346 2.588769 12 H 2.516346 2.588769 3.540304 4.252067 4.161562 13 C 2.695055 3.744793 3.087511 3.271889 4.139323 14 C 3.271889 4.139323 2.705889 2.695055 3.744793 15 C 4.023515 4.860296 4.357324 4.664184 5.352801 16 C 4.664184 5.352801 3.925692 4.023515 4.860296 17 O 4.947756 5.659933 4.698180 4.947756 5.659933 18 O 4.604343 5.377153 5.280263 5.665806 6.226193 19 O 5.665806 6.226193 4.569333 4.604343 5.377153 20 H 2.172358 3.608167 3.244652 3.245554 4.274750 21 H 3.245554 4.274750 2.606320 2.172358 3.608167 22 H 4.300620 3.748727 3.985960 4.936619 4.400245 23 H 4.936619 4.400245 3.480549 4.300620 3.748727 11 12 13 14 15 11 H 0.000000 12 H 4.860764 0.000000 13 C 3.719526 2.629194 0.000000 14 C 2.629194 3.719526 1.424101 0.000000 15 C 4.529069 3.052636 1.486207 2.342729 0.000000 16 C 3.052636 4.529069 2.342729 1.486207 2.302906 17 O 4.178393 4.178393 2.316930 2.316930 1.393704 18 O 5.622833 3.113205 2.446744 3.522766 1.203957 19 O 3.113205 5.622833 3.522766 2.446744 3.440442 20 H 4.360402 2.705433 1.064607 2.135276 2.275151 21 H 2.705433 4.360402 2.135276 1.064607 3.273608 22 H 4.226115 2.458626 3.549023 4.007140 3.423394 23 H 2.458626 4.226115 4.007140 3.549023 4.161414 16 17 18 19 20 16 C 0.000000 17 O 1.393704 0.000000 18 O 3.440442 2.277050 0.000000 19 O 1.203957 2.277050 4.510444 0.000000 20 H 3.273608 3.270645 2.946769 4.419775 0.000000 21 H 2.275151 3.270645 4.419775 2.946769 2.405741 22 H 4.161414 3.836676 3.628164 4.911949 4.259995 23 H 3.423394 3.836676 4.911949 3.628164 4.898496 21 22 23 21 H 0.000000 22 H 4.898496 0.000000 23 H 4.259995 2.430730 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501100 -1.046765 0.674066 2 6 0 -0.295695 -1.315004 1.361257 3 6 0 -0.295695 -1.315004 -1.361257 4 6 0 -1.501100 -1.046765 -0.674066 5 6 0 0.683969 -2.332878 0.776240 6 1 0 1.669257 -2.201499 1.208460 7 1 0 0.333519 -3.312968 1.092099 8 6 0 0.683969 -2.332878 -0.776240 9 1 0 1.669257 -2.201499 -1.208460 10 1 0 0.333519 -3.312968 -1.092099 11 1 0 -0.280946 -1.183847 -2.430382 12 1 0 -0.280946 -1.183847 2.430382 13 6 0 0.979483 0.356060 0.712050 14 6 0 0.979483 0.356060 -0.712050 15 6 0 0.203856 1.545236 1.151453 16 6 0 0.203856 1.545236 -1.151453 17 8 0 -0.207292 2.214209 0.000000 18 8 0 -0.098558 1.919071 2.255222 19 8 0 -0.098558 1.919071 -2.255222 20 1 0 1.839094 -0.035798 1.202871 21 1 0 1.839094 -0.035798 -1.202871 22 1 0 -2.366358 -0.715195 1.215365 23 1 0 -2.366358 -0.715195 -1.215365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2146083 0.8339277 0.6402961 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 811.0432227987 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.596723351 A.U. after 16 cycles Convg = 0.8263D-08 -V/T = 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001328362 0.011860064 -0.027467058 2 6 0.026279011 0.003961459 0.012484582 3 6 0.026279011 0.003961459 -0.012484582 4 6 -0.001328362 0.011860064 0.027467058 5 6 -0.007635770 -0.006559491 -0.008215633 6 1 -0.000189421 -0.001459056 0.003465005 7 1 0.001614079 0.001430398 -0.001916437 8 6 -0.007635770 -0.006559491 0.008215633 9 1 -0.000189421 -0.001459056 -0.003465005 10 1 0.001614079 0.001430398 0.001916437 11 1 -0.000123903 0.001570367 -0.002831713 12 1 -0.000123903 0.001570367 0.002831713 13 6 -0.020620608 -0.011411273 0.024424064 14 6 -0.020620608 -0.011411273 -0.024424064 15 6 0.000694702 -0.002928356 -0.025416769 16 6 0.000694702 -0.002928356 0.025416769 17 8 -0.008298771 -0.001934457 0.000000000 18 8 -0.001577674 0.007504530 0.021585123 19 8 -0.001577674 0.007504530 -0.021585123 20 1 0.004661242 -0.004780973 -0.013883575 21 1 0.004661242 -0.004780973 0.013883575 22 1 0.002376090 0.001779558 -0.001158872 23 1 0.002376090 0.001779558 0.001158872 ------------------------------------------------------------------- Cartesian Forces: Max 0.027467058 RMS 0.011517333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022572221 RMS 0.004491127 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 5 7 DE= -2.12D-02 DEPred=-3.11D-02 R= 6.82D-01 SS= 1.41D+00 RLast= 6.45D-01 DXNew= 2.4000D+00 1.9344D+00 Trust test= 6.82D-01 RLast= 6.45D-01 DXMaxT set to 1.93D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00488 0.00736 0.00945 0.00950 Eigenvalues --- 0.01349 0.01406 0.01417 0.01470 0.01649 Eigenvalues --- 0.01694 0.01922 0.02151 0.02214 0.02423 Eigenvalues --- 0.02667 0.02780 0.02882 0.03205 0.03237 Eigenvalues --- 0.03698 0.03931 0.04543 0.04706 0.04931 Eigenvalues --- 0.05016 0.05285 0.06320 0.06863 0.06893 Eigenvalues --- 0.08440 0.10120 0.10163 0.11173 0.11562 Eigenvalues --- 0.12019 0.13123 0.13844 0.14480 0.15527 Eigenvalues --- 0.17067 0.22995 0.24069 0.24752 0.26633 Eigenvalues --- 0.27374 0.27888 0.29144 0.29348 0.29876 Eigenvalues --- 0.30275 0.30940 0.35347 0.35603 0.39715 Eigenvalues --- 0.40829 0.40958 0.43979 0.60630 0.69448 Eigenvalues --- 1.059781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58024929D-02 EMin= 2.43361026D-03 Quartic linear search produced a step of -0.10321. Iteration 1 RMS(Cart)= 0.05918755 RMS(Int)= 0.00228685 Iteration 2 RMS(Cart)= 0.00230719 RMS(Int)= 0.00082123 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00082121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082121 Iteration 1 RMS(Cart)= 0.00006715 RMS(Int)= 0.00002638 Iteration 2 RMS(Cart)= 0.00001925 RMS(Int)= 0.00002895 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00003052 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00003103 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003118 ClnCor: largest displacement from symmetrization is 1.43D-05 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67059 -0.01687 -0.01210 -0.05053 -0.06274 2.60786 R2 2.54760 0.01849 0.02727 0.05925 0.08629 2.63389 R3 2.02793 -0.00071 -0.00026 -0.00133 -0.00158 2.02634 R4 2.88952 -0.00423 -0.00051 -0.00776 -0.00794 2.88158 R5 2.03569 -0.00285 -0.00048 -0.00028 -0.00077 2.03492 R6 4.15740 -0.02121 0.00000 0.00000 0.00000 4.15740 R7 2.67059 -0.01687 -0.01210 -0.05052 -0.06274 2.60786 R8 2.88952 -0.00423 -0.00051 -0.00776 -0.00794 2.88158 R9 2.03569 -0.00285 -0.00048 -0.00028 -0.00077 2.03492 R10 4.15740 -0.02121 0.00000 0.00000 0.00000 4.15740 R11 2.02793 -0.00071 -0.00026 -0.00133 -0.00158 2.02634 R12 2.04830 -0.00269 -0.00066 -0.00457 -0.00523 2.04307 R13 2.05551 -0.00111 -0.00067 -0.00443 -0.00510 2.05041 R14 2.93376 0.00549 0.00021 0.04043 0.04022 2.97398 R15 4.92523 -0.00249 -0.01535 0.13192 0.11554 5.04077 R16 2.04830 -0.00269 -0.00066 -0.00457 -0.00523 2.04307 R17 2.05551 -0.00111 -0.00067 -0.00443 -0.00510 2.05041 R18 4.92523 -0.00249 -0.01535 0.13192 0.11554 5.04077 R19 2.69116 -0.00935 -0.00572 -0.05869 -0.06400 2.62716 R20 2.80852 -0.00425 -0.00063 -0.01177 -0.01247 2.79606 R21 2.01182 0.00346 0.00020 0.00274 0.00381 2.01562 R22 2.80852 -0.00425 -0.00063 -0.01177 -0.01247 2.79606 R23 2.01182 0.00346 0.00020 0.00274 0.00381 2.01562 R24 2.63372 -0.00235 -0.00127 0.00379 0.00271 2.63643 R25 2.27515 -0.02257 -0.00792 -0.01300 -0.02092 2.25423 R26 2.63372 -0.00235 -0.00127 0.00379 0.00271 2.63643 R27 2.27515 -0.02257 -0.00792 -0.01300 -0.02092 2.25423 A1 2.07860 -0.00083 -0.00260 -0.00095 -0.00375 2.07486 A2 2.09566 -0.00169 0.00379 -0.00374 -0.00052 2.09514 A3 2.09949 0.00223 -0.00079 -0.00297 -0.00438 2.09511 A4 2.07921 0.00033 0.00021 0.02135 0.02162 2.10083 A5 2.06141 0.00004 0.00012 -0.00028 -0.00190 2.05950 A6 1.77903 -0.00448 0.00514 -0.05799 -0.05318 1.72584 A7 2.03979 -0.00046 -0.00284 0.00684 0.00411 2.04390 A8 1.59217 0.00469 -0.00383 0.03147 0.02821 1.62037 A9 1.76446 0.00016 0.00322 -0.02897 -0.02604 1.73842 A10 2.07921 0.00033 0.00021 0.02135 0.02162 2.10083 A11 2.06141 0.00004 0.00012 -0.00028 -0.00190 2.05950 A12 1.77903 -0.00448 0.00514 -0.05799 -0.05318 1.72584 A13 2.03979 -0.00046 -0.00284 0.00684 0.00411 2.04390 A14 1.59217 0.00469 -0.00383 0.03147 0.02821 1.62037 A15 1.76446 0.00016 0.00322 -0.02897 -0.02604 1.73842 A16 2.07860 -0.00083 -0.00260 -0.00095 -0.00375 2.07486 A17 2.09949 0.00223 -0.00079 -0.00296 -0.00438 2.09511 A18 2.09566 -0.00169 0.00379 -0.00374 -0.00052 2.09514 A19 1.92746 -0.00119 0.00073 0.00071 0.00087 1.92833 A20 1.85697 0.00255 -0.00180 0.00278 0.00037 1.85734 A21 1.96340 -0.00076 0.00075 -0.00539 -0.00487 1.95853 A22 1.19677 -0.00465 0.00500 -0.04764 -0.04338 1.15339 A23 1.86115 -0.00071 0.00007 0.00439 0.00523 1.86637 A24 1.98096 -0.00146 0.00042 -0.02569 -0.02526 1.95570 A25 0.95822 0.00159 -0.00110 0.01136 0.01190 0.97013 A26 1.86542 0.00200 -0.00045 0.02678 0.02666 1.89209 A27 2.66681 -0.00122 0.00229 -0.03290 -0.03145 2.63536 A28 1.73523 -0.00038 -0.00264 0.01494 0.01190 1.74713 A29 1.96340 -0.00076 0.00075 -0.00539 -0.00487 1.95853 A30 1.92746 -0.00119 0.00073 0.00071 0.00087 1.92833 A31 1.85697 0.00255 -0.00180 0.00277 0.00037 1.85734 A32 1.19677 -0.00465 0.00500 -0.04764 -0.04338 1.15339 A33 1.98096 -0.00146 0.00042 -0.02569 -0.02526 1.95570 A34 1.86542 0.00200 -0.00045 0.02678 0.02666 1.89209 A35 1.73523 -0.00038 -0.00264 0.01494 0.01190 1.74713 A36 1.86115 -0.00071 0.00007 0.00439 0.00523 1.86637 A37 0.95822 0.00159 -0.00110 0.01136 0.01190 0.97013 A38 2.66681 -0.00122 0.00229 -0.03290 -0.03145 2.63536 A39 1.87035 0.00253 0.00120 0.00810 0.00910 1.87945 A40 1.79059 -0.00312 0.00636 -0.07541 -0.06990 1.72068 A41 1.62321 0.00081 0.00064 -0.01620 -0.01724 1.60596 A42 1.87094 0.00193 0.00048 0.01340 0.01371 1.88464 A43 2.04996 0.00198 -0.00668 0.07982 0.07324 2.12319 A44 2.18903 -0.00410 0.00068 -0.04177 -0.04408 2.14496 A45 1.87035 0.00253 0.00120 0.00810 0.00910 1.87945 A46 1.79059 -0.00312 0.00636 -0.07541 -0.06990 1.72068 A47 1.62321 0.00081 0.00064 -0.01620 -0.01724 1.60596 A48 1.87094 0.00193 0.00048 0.01340 0.01371 1.88464 A49 2.04996 0.00198 -0.00668 0.07982 0.07324 2.12319 A50 2.18903 -0.00410 0.00068 -0.04177 -0.04408 2.14496 A51 1.86895 -0.00269 -0.00021 -0.01220 -0.01318 1.85578 A52 2.27915 0.00427 0.00220 0.00570 0.00834 2.28749 A53 2.13446 -0.00157 -0.00194 0.00640 0.00493 2.13939 A54 1.86895 -0.00269 -0.00021 -0.01220 -0.01318 1.85578 A55 2.27915 0.00427 0.00220 0.00570 0.00834 2.28749 A56 2.13446 -0.00157 -0.00194 0.00640 0.00493 2.13939 A57 1.94459 0.00160 -0.00096 0.00000 -0.00188 1.94271 A58 1.46166 -0.00398 0.00244 -0.02741 -0.02399 1.43767 A59 1.46166 -0.00398 0.00244 -0.02741 -0.02399 1.43767 D1 -0.62433 -0.00242 -0.00248 0.02403 0.02139 -0.60294 D2 3.00304 -0.00211 0.00357 -0.03926 -0.03617 2.96687 D3 1.08971 0.00056 -0.00389 0.03308 0.02844 1.11815 D4 2.66392 -0.00044 -0.00590 0.08344 0.07774 2.74166 D5 0.00810 -0.00012 0.00014 0.02014 0.02018 0.02828 D6 -1.90523 0.00254 -0.00732 0.09249 0.08479 -1.82044 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.99461 0.00232 -0.00375 0.05961 0.05602 -2.93859 D9 2.99461 -0.00232 0.00375 -0.05960 -0.05602 2.93859 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.81881 -0.00120 0.00527 -0.06149 -0.05637 2.76245 D12 -1.45118 -0.00124 0.00473 -0.05443 -0.04955 -1.50074 D13 0.58579 0.00233 0.00349 -0.02326 -0.01968 0.56611 D14 2.18438 0.00030 0.00226 -0.02328 -0.02130 2.16307 D15 -0.80266 -0.00138 0.00018 -0.00097 -0.00100 -0.80366 D16 1.21053 -0.00142 -0.00037 0.00609 0.00582 1.21634 D17 -3.03569 0.00215 -0.00161 0.03725 0.03569 -3.00000 D18 -1.43709 0.00012 -0.00284 0.03723 0.03406 -1.40303 D19 0.99675 0.00120 0.00151 -0.01622 -0.01492 0.98183 D20 3.00994 0.00117 0.00097 -0.00916 -0.00810 3.00184 D21 -1.23627 0.00473 -0.00027 0.02201 0.02177 -1.21450 D22 0.36232 0.00270 -0.00150 0.02199 0.02014 0.38246 D23 -0.94540 -0.00212 0.00047 -0.02811 -0.02747 -0.97287 D24 1.02175 -0.00038 0.00443 -0.04252 -0.03850 0.98325 D25 -3.03909 -0.00517 0.00711 -0.10946 -0.10176 -3.14085 D26 1.15150 -0.00124 0.00036 -0.00654 -0.00662 1.14488 D27 3.11864 0.00051 0.00431 -0.02094 -0.01765 3.10100 D28 -0.94219 -0.00428 0.00700 -0.08788 -0.08091 -1.02310 D29 -3.07737 -0.00060 -0.00312 0.00413 0.00040 -3.07698 D30 -1.11022 0.00115 0.00083 -0.01028 -0.01064 -1.12086 D31 1.11212 -0.00364 0.00352 -0.07722 -0.07390 1.03823 D32 0.62433 0.00242 0.00248 -0.02403 -0.02139 0.60294 D33 -2.66392 0.00044 0.00590 -0.08344 -0.07774 -2.74166 D34 -3.00304 0.00211 -0.00357 0.03926 0.03617 -2.96687 D35 -0.00810 0.00012 -0.00014 -0.02014 -0.02018 -0.02828 D36 -1.08971 -0.00056 0.00389 -0.03308 -0.02844 -1.11815 D37 1.90523 -0.00254 0.00732 -0.09249 -0.08479 1.82044 D38 -0.58579 -0.00233 -0.00349 0.02326 0.01968 -0.56611 D39 -2.81881 0.00120 -0.00527 0.06149 0.05637 -2.76245 D40 1.45118 0.00124 -0.00473 0.05443 0.04955 1.50074 D41 -2.18438 -0.00030 -0.00226 0.02328 0.02130 -2.16307 D42 3.03569 -0.00215 0.00161 -0.03725 -0.03569 3.00000 D43 0.80266 0.00138 -0.00018 0.00097 0.00100 0.80366 D44 -1.21053 0.00142 0.00037 -0.00609 -0.00582 -1.21634 D45 1.43709 -0.00012 0.00284 -0.03724 -0.03406 1.40303 D46 1.23627 -0.00473 0.00027 -0.02201 -0.02177 1.21450 D47 -0.99675 -0.00120 -0.00151 0.01622 0.01492 -0.98183 D48 -3.00994 -0.00117 -0.00097 0.00916 0.00810 -3.00184 D49 -0.36232 -0.00270 0.00150 -0.02199 -0.02014 -0.38246 D50 0.94540 0.00212 -0.00047 0.02811 0.02747 0.97287 D51 -1.02175 0.00038 -0.00443 0.04252 0.03850 -0.98325 D52 3.03909 0.00517 -0.00711 0.10946 0.10176 3.14085 D53 -1.15150 0.00124 -0.00036 0.00653 0.00662 -1.14488 D54 -3.11864 -0.00051 -0.00431 0.02094 0.01765 -3.10100 D55 0.94219 0.00428 -0.00700 0.08788 0.08091 1.02310 D56 3.07737 0.00060 0.00312 -0.00413 -0.00040 3.07698 D57 1.11022 -0.00115 -0.00083 0.01028 0.01064 1.12086 D58 -1.11212 0.00364 -0.00352 0.07722 0.07390 -1.03823 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.20451 -0.00349 0.00201 -0.02500 -0.02316 2.18135 D61 -2.03192 -0.00390 0.00205 -0.01685 -0.01428 -2.04620 D62 1.23221 -0.00521 0.00440 -0.04606 -0.04260 1.18961 D63 -2.20451 0.00349 -0.00201 0.02499 0.02316 -2.18135 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04676 -0.00041 0.00004 0.00815 0.00888 2.05564 D66 -0.97230 -0.00172 0.00239 -0.02107 -0.01944 -0.99174 D67 2.03192 0.00390 -0.00205 0.01684 0.01428 2.04620 D68 -2.04676 0.00041 -0.00004 -0.00815 -0.00888 -2.05564 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.01906 -0.00131 0.00235 -0.02922 -0.02832 -3.04738 D71 -1.23221 0.00521 -0.00440 0.04606 0.04260 -1.18961 D72 0.97230 0.00172 -0.00239 0.02107 0.01944 0.99174 D73 3.01906 0.00131 -0.00235 0.02922 0.02832 3.04738 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.82813 -0.00069 0.00457 -0.06426 -0.05967 -0.88780 D76 3.05966 -0.00320 0.00889 -0.11988 -0.11062 2.94904 D77 -2.29848 0.00209 -0.00026 0.00507 0.00283 -2.29565 D78 1.10184 -0.00151 0.00636 -0.07681 -0.07076 1.03108 D79 0.82813 0.00069 -0.00457 0.06426 0.05967 0.88780 D80 -1.10184 0.00151 -0.00636 0.07681 0.07076 -1.03108 D81 -3.05966 0.00320 -0.00889 0.11988 0.11062 -2.94904 D82 2.29848 -0.00209 0.00026 -0.00507 -0.00283 2.29565 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.91182 -0.00159 0.00807 -0.07614 -0.06943 1.84239 D85 -1.79491 -0.00337 0.00142 -0.02006 -0.01814 -1.81305 D86 -1.91182 0.00159 -0.00807 0.07614 0.06943 -1.84239 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.57646 -0.00178 -0.00664 0.05608 0.05129 2.62775 D89 1.79491 0.00337 -0.00142 0.02006 0.01814 1.81305 D90 -2.57646 0.00178 0.00664 -0.05609 -0.05129 -2.62775 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.98255 -0.00073 -0.00823 0.06511 0.05813 -1.92442 D93 1.12118 -0.00081 -0.00243 0.06206 0.06100 1.18219 D94 -0.01583 0.00146 -0.00377 0.04675 0.04339 0.02755 D95 3.08790 0.00138 0.00202 0.04371 0.04626 3.13416 D96 2.50314 0.00227 -0.01452 0.16134 0.14433 2.64747 D97 -0.67631 0.00219 -0.00872 0.15829 0.14720 -0.52911 D98 0.49754 0.00135 -0.00144 0.01996 0.01660 0.51414 D99 -1.44180 -0.00255 -0.00152 -0.00056 -0.00331 -1.44511 D100 2.37851 -0.00312 0.00737 -0.09920 -0.09149 2.28702 D101 1.98255 0.00073 0.00823 -0.06511 -0.05813 1.92442 D102 -1.12118 0.00081 0.00243 -0.06207 -0.06100 -1.18219 D103 0.01583 -0.00146 0.00377 -0.04675 -0.04339 -0.02755 D104 -3.08790 -0.00138 -0.00202 -0.04371 -0.04626 -3.13416 D105 -2.50314 -0.00227 0.01452 -0.16134 -0.14433 -2.64747 D106 0.67631 -0.00219 0.00872 -0.15829 -0.14720 0.52911 D107 -0.49754 -0.00135 0.00144 -0.01996 -0.01660 -0.51414 D108 1.44180 0.00255 0.00152 0.00056 0.00331 1.44511 D109 -2.37851 0.00312 -0.00737 0.09920 0.09149 -2.28702 D110 0.02685 -0.00245 0.00633 -0.07940 -0.07331 -0.04646 D111 -3.08073 -0.00254 0.00118 -0.07670 -0.07602 3.12643 D112 -0.02685 0.00245 -0.00633 0.07940 0.07331 0.04646 D113 3.08073 0.00254 -0.00118 0.07670 0.07602 -3.12643 Item Value Threshold Converged? Maximum Force 0.022572 0.000450 NO RMS Force 0.003742 0.000300 NO Maximum Displacement 0.347250 0.001800 NO RMS Displacement 0.059768 0.001200 NO Predicted change in Energy=-1.156072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342475 -1.177191 -0.696897 2 6 0 -1.373196 0.030804 -1.363424 3 6 0 -1.373196 0.030804 1.363424 4 6 0 -1.342475 -1.177191 0.696897 5 6 0 -2.149473 1.209877 -0.786881 6 1 0 -1.779655 2.141181 -1.192821 7 1 0 -3.173110 1.100093 -1.129526 8 6 0 -2.149473 1.209877 0.786881 9 1 0 -1.779655 2.141181 1.192821 10 1 0 -3.173110 1.100093 1.129526 11 1 0 -1.207725 0.025471 2.427456 12 1 0 -1.207725 0.025471 -2.427456 13 6 0 0.561648 0.836873 -0.695117 14 6 0 0.561648 0.836873 0.695117 15 6 0 1.431533 -0.269423 -1.151900 16 6 0 1.431533 -0.269423 1.151900 17 8 0 1.888523 -0.910284 0.000000 18 8 0 1.715348 -0.641186 -2.249268 19 8 0 1.715348 -0.641186 2.249268 20 1 0 0.423726 1.734319 -1.254807 21 1 0 0.423726 1.734319 1.254807 22 1 0 -1.132279 -2.081329 -1.233711 23 1 0 -1.132279 -2.081329 1.233711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380019 0.000000 3 C 2.388539 2.726848 0.000000 4 C 1.393794 2.388539 1.380019 0.000000 5 C 2.521395 1.524867 2.572281 2.924198 0.000000 6 H 3.383587 2.155923 3.339654 3.843664 1.081147 7 H 2.953712 2.106604 3.255437 3.445732 1.085031 8 C 2.924198 2.572281 1.524867 2.521395 1.573763 9 H 3.843664 3.339654 2.155923 3.383587 2.218854 10 H 3.445732 3.255437 2.106604 2.953712 2.175432 11 H 3.350543 3.794494 1.076836 2.111726 3.552700 12 H 2.111726 1.076836 3.794494 3.350543 2.231859 13 C 2.771668 2.200001 2.937849 3.101587 2.738198 14 C 3.101587 2.937849 2.200001 2.771668 3.112174 15 C 2.954013 2.828671 3.779351 3.455027 3.891679 16 C 3.455027 3.779351 2.828671 2.954013 4.332528 17 O 3.316060 3.658330 3.658330 3.316060 4.628140 18 O 3.470942 3.282590 4.800231 4.279892 4.527897 19 O 4.279892 4.800231 3.282590 3.470942 5.251807 20 H 3.450742 2.478446 3.603613 3.924985 2.667461 21 H 3.924985 3.603613 2.478446 3.450742 3.326392 22 H 1.072295 2.129782 3.356226 2.142171 3.473669 23 H 2.142171 3.356226 2.129782 1.072295 3.993684 6 7 8 9 10 6 H 0.000000 7 H 1.740571 0.000000 8 C 2.218854 2.175432 0.000000 9 H 2.385642 2.901530 1.081147 0.000000 10 H 2.901530 2.259053 1.085031 1.740571 0.000000 11 H 4.231990 4.203532 2.231859 2.515484 2.588856 12 H 2.515484 2.588856 3.552700 4.231990 4.203532 13 C 2.725918 3.769140 3.112174 3.278297 4.164976 14 C 3.278297 4.164976 2.738198 2.725918 3.769140 15 C 4.015522 4.804041 4.332528 4.649780 5.318197 16 C 4.649780 5.318197 3.891679 4.015522 4.804041 17 O 4.918312 5.562156 4.628140 4.918312 5.562156 18 O 4.590501 5.308757 5.251807 5.639556 6.192361 19 O 5.639556 6.192361 4.527897 4.590501 5.308757 20 H 2.241488 3.654473 3.326392 3.318329 4.361711 21 H 3.318329 4.361711 2.667461 2.241488 3.654473 22 H 4.272044 3.781176 3.993684 4.912916 4.457727 23 H 4.912916 4.457727 3.473669 4.272044 3.781176 11 12 13 14 15 11 H 0.000000 12 H 4.854913 0.000000 13 C 3.679609 2.605773 0.000000 14 C 2.605773 3.679609 1.390234 0.000000 15 C 4.456954 2.946131 1.479609 2.322082 0.000000 16 C 2.946131 4.456954 2.322082 1.479609 2.303799 17 O 4.044124 4.044124 2.301379 2.301379 1.395140 18 O 5.555226 3.003421 2.435378 3.490714 1.192885 19 O 3.003421 5.555226 3.490714 2.435378 3.433176 20 H 4.375027 2.637595 1.066623 2.150961 2.245272 21 H 2.637595 4.375027 2.150961 1.066623 3.289817 22 H 4.224742 2.422669 3.416925 3.886601 3.140514 23 H 2.422669 4.224742 3.886601 3.416925 3.943003 16 17 18 19 20 16 C 0.000000 17 O 1.395140 0.000000 18 O 3.433176 2.271917 0.000000 19 O 1.192885 2.271917 4.498535 0.000000 20 H 3.289817 3.273240 2.881018 4.426042 0.000000 21 H 2.245272 3.273240 4.426042 2.881018 2.509613 22 H 3.943003 3.466790 3.348782 4.723783 4.120773 23 H 3.140514 3.466790 4.723783 3.348782 4.813839 21 22 23 21 H 0.000000 22 H 4.813839 0.000000 23 H 4.120773 2.467422 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459705 -0.893333 0.696897 2 6 0 -0.313920 -1.277225 1.363424 3 6 0 -0.313920 -1.277225 -1.363424 4 6 0 -1.459705 -0.893333 -0.696897 5 6 0 0.585409 -2.365355 0.786881 6 1 0 1.584237 -2.285143 1.192821 7 1 0 0.180040 -3.311696 1.129526 8 6 0 0.585409 -2.365355 -0.786881 9 1 0 1.584237 -2.285143 -1.192821 10 1 0 0.180040 -3.311696 -1.129526 11 1 0 -0.270456 -1.117476 -2.427456 12 1 0 -0.270456 -1.117476 2.427456 13 6 0 1.024495 0.335851 0.695117 14 6 0 1.024495 0.335851 -0.695117 15 6 0 0.222210 1.492108 1.151900 16 6 0 0.222210 1.492108 -1.151900 17 8 0 -0.256313 2.117055 0.000000 18 8 0 -0.049888 1.872531 2.249268 19 8 0 -0.049888 1.872531 -2.249268 20 1 0 1.841944 -0.059381 1.254807 21 1 0 1.841944 -0.059381 -1.254807 22 1 0 -2.262340 -0.427045 1.233711 23 1 0 -2.262340 -0.427045 -1.233711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281428 0.8734592 0.6588662 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 819.4533586050 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.607334255 A.U. after 15 cycles Convg = 0.4885D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002999053 -0.000526115 0.009785408 2 6 0.012937880 0.006220087 0.002533660 3 6 0.012937880 0.006220087 -0.002533660 4 6 -0.002999053 -0.000526115 -0.009785408 5 6 -0.002050395 -0.005482736 0.003430686 6 1 -0.000031432 0.000247139 0.001553167 7 1 -0.000411101 0.000975466 0.000580356 8 6 -0.002050395 -0.005482736 -0.003430686 9 1 -0.000031432 0.000247139 -0.001553167 10 1 -0.000411101 0.000975466 -0.000580356 11 1 -0.000852705 0.002238511 -0.001891237 12 1 -0.000852705 0.002238511 0.001891237 13 6 -0.007349505 0.001399576 0.010174360 14 6 -0.007349505 0.001399576 -0.010174360 15 6 -0.002086060 -0.000588924 -0.003543017 16 6 -0.002086060 -0.000588924 0.003543017 17 8 -0.003767049 -0.002409304 0.000000000 18 8 0.002348535 0.000868443 0.002914682 19 8 0.002348535 0.000868443 -0.002914682 20 1 0.001030438 -0.004533069 -0.006804559 21 1 0.001030438 -0.004533069 0.006804559 22 1 0.001346923 0.000386274 0.000296484 23 1 0.001346923 0.000386274 -0.000296484 ------------------------------------------------------------------- Cartesian Forces: Max 0.012937880 RMS 0.004334805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010613931 RMS 0.001616821 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= -1.06D-02 DEPred=-1.16D-02 R= 9.18D-01 SS= 1.41D+00 RLast= 6.45D-01 DXNew= 3.2533D+00 1.9347D+00 Trust test= 9.18D-01 RLast= 6.45D-01 DXMaxT set to 1.93D+00 ITU= 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00530 0.00737 0.00943 0.00951 Eigenvalues --- 0.01368 0.01413 0.01467 0.01476 0.01644 Eigenvalues --- 0.01683 0.01912 0.02134 0.02194 0.02480 Eigenvalues --- 0.02647 0.02679 0.02824 0.03013 0.03180 Eigenvalues --- 0.03651 0.03966 0.04517 0.04675 0.04845 Eigenvalues --- 0.04945 0.05280 0.06268 0.06786 0.06805 Eigenvalues --- 0.08355 0.09979 0.10139 0.10970 0.11581 Eigenvalues --- 0.11935 0.13036 0.13605 0.14382 0.15506 Eigenvalues --- 0.17060 0.22277 0.24064 0.24857 0.26520 Eigenvalues --- 0.27714 0.29119 0.29130 0.29442 0.29867 Eigenvalues --- 0.30350 0.31254 0.35121 0.35889 0.37925 Eigenvalues --- 0.40829 0.40911 0.45506 0.60462 0.69448 Eigenvalues --- 1.031891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.40495765D-03 EMin= 2.43660084D-03 Quartic linear search produced a step of 0.35597. Iteration 1 RMS(Cart)= 0.05545165 RMS(Int)= 0.00297274 Iteration 2 RMS(Cart)= 0.00297956 RMS(Int)= 0.00115730 Iteration 3 RMS(Cart)= 0.00001802 RMS(Int)= 0.00115720 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115720 Iteration 1 RMS(Cart)= 0.00010695 RMS(Int)= 0.00004244 Iteration 2 RMS(Cart)= 0.00003098 RMS(Int)= 0.00004661 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00004917 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00005001 Iteration 5 RMS(Cart)= 0.00000075 RMS(Int)= 0.00005026 ClnCor: largest displacement from symmetrization is 5.46D-06 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60786 -0.00017 -0.02233 0.01610 -0.00632 2.60153 R2 2.63389 -0.01061 0.03072 -0.04345 -0.01293 2.62096 R3 2.02634 -0.00021 -0.00056 -0.00045 -0.00101 2.02533 R4 2.88158 -0.00285 -0.00283 -0.01043 -0.01247 2.86911 R5 2.03492 -0.00201 -0.00027 -0.00666 -0.00693 2.02800 R6 4.15740 -0.00839 0.00000 0.00000 0.00000 4.15740 R7 2.60786 -0.00017 -0.02233 0.01610 -0.00632 2.60153 R8 2.88158 -0.00285 -0.00283 -0.01043 -0.01247 2.86911 R9 2.03492 -0.00201 -0.00027 -0.00666 -0.00693 2.02800 R10 4.15740 -0.00839 0.00000 0.00000 0.00000 4.15740 R11 2.02634 -0.00021 -0.00056 -0.00045 -0.00101 2.02533 R12 2.04307 -0.00038 -0.00186 0.00424 0.00238 2.04545 R13 2.05041 0.00011 -0.00182 0.00280 0.00098 2.05140 R14 2.97398 -0.00600 0.01432 -0.08365 -0.07156 2.90242 R15 5.04077 -0.00070 0.04113 0.10484 0.14408 5.18485 R16 2.04307 -0.00038 -0.00186 0.00424 0.00238 2.04545 R17 2.05041 0.00011 -0.00182 0.00280 0.00098 2.05140 R18 5.04077 -0.00070 0.04113 0.10484 0.14408 5.18485 R19 2.62716 -0.00488 -0.02278 0.00769 -0.01149 2.61567 R20 2.79606 0.00034 -0.00444 0.00070 -0.00338 2.79267 R21 2.01562 -0.00002 0.00136 -0.00248 0.00062 2.01625 R22 2.79606 0.00034 -0.00444 0.00070 -0.00338 2.79267 R23 2.01562 -0.00002 0.00136 -0.00248 0.00062 2.01625 R24 2.63643 -0.00115 0.00097 -0.02532 -0.02531 2.61112 R25 2.25423 -0.00239 -0.00745 0.00589 -0.00156 2.25267 R26 2.63643 -0.00115 0.00097 -0.02531 -0.02531 2.61112 R27 2.25423 -0.00239 -0.00745 0.00589 -0.00156 2.25267 A1 2.07486 0.00035 -0.00133 -0.00109 -0.00277 2.07208 A2 2.09514 -0.00022 -0.00019 -0.00400 -0.00447 2.09067 A3 2.09511 -0.00030 -0.00156 0.00313 0.00128 2.09639 A4 2.10083 -0.00080 0.00770 -0.02050 -0.01279 2.08804 A5 2.05950 0.00090 -0.00068 0.01964 0.01830 2.07780 A6 1.72584 -0.00102 -0.01893 0.01488 -0.00374 1.72210 A7 2.04390 -0.00039 0.00146 -0.00750 -0.00602 2.03788 A8 1.62037 0.00208 0.01004 0.00675 0.01730 1.63768 A9 1.73842 -0.00042 -0.00927 -0.00347 -0.01335 1.72507 A10 2.10083 -0.00080 0.00770 -0.02050 -0.01279 2.08804 A11 2.05950 0.00090 -0.00068 0.01964 0.01830 2.07780 A12 1.72584 -0.00102 -0.01893 0.01488 -0.00374 1.72210 A13 2.04390 -0.00039 0.00146 -0.00750 -0.00602 2.03788 A14 1.62037 0.00208 0.01004 0.00675 0.01730 1.63768 A15 1.73842 -0.00042 -0.00927 -0.00347 -0.01335 1.72507 A16 2.07486 0.00035 -0.00133 -0.00109 -0.00277 2.07208 A17 2.09511 -0.00030 -0.00156 0.00313 0.00128 2.09639 A18 2.09514 -0.00022 -0.00019 -0.00400 -0.00447 2.09067 A19 1.92833 -0.00049 0.00031 0.00140 0.00121 1.92954 A20 1.85734 0.00142 0.00013 0.00164 0.00118 1.85852 A21 1.95853 -0.00019 -0.00173 0.01100 0.00930 1.96783 A22 1.15339 -0.00210 -0.01544 -0.02068 -0.03699 1.11640 A23 1.86637 -0.00003 0.00186 -0.00179 0.00082 1.86719 A24 1.95570 -0.00040 -0.00899 -0.01167 -0.02081 1.93489 A25 0.97013 0.00067 0.00424 0.00673 0.01323 0.98336 A26 1.89209 -0.00020 0.00949 -0.00053 0.00920 1.90129 A27 2.63536 -0.00028 -0.01120 -0.01902 -0.03056 2.60479 A28 1.74713 0.00059 0.00424 0.02102 0.02465 1.77177 A29 1.95853 -0.00019 -0.00173 0.01100 0.00930 1.96783 A30 1.92833 -0.00049 0.00031 0.00140 0.00121 1.92954 A31 1.85734 0.00142 0.00013 0.00164 0.00118 1.85852 A32 1.15339 -0.00210 -0.01544 -0.02068 -0.03699 1.11640 A33 1.95570 -0.00040 -0.00899 -0.01167 -0.02081 1.93489 A34 1.89209 -0.00020 0.00949 -0.00053 0.00920 1.90129 A35 1.74713 0.00059 0.00424 0.02102 0.02465 1.77177 A36 1.86637 -0.00003 0.00186 -0.00179 0.00082 1.86719 A37 0.97013 0.00067 0.00424 0.00673 0.01323 0.98336 A38 2.63536 -0.00028 -0.01120 -0.01902 -0.03056 2.60479 A39 1.87945 0.00010 0.00324 -0.00512 -0.00255 1.87690 A40 1.72068 -0.00115 -0.02488 -0.07452 -0.10084 1.61984 A41 1.60596 0.00030 -0.00614 0.01529 0.00699 1.61295 A42 1.88464 0.00048 0.00488 -0.01075 -0.00755 1.87709 A43 2.12319 0.00131 0.02607 0.04565 0.07181 2.19501 A44 2.14496 -0.00152 -0.01569 -0.00328 -0.02311 2.12185 A45 1.87945 0.00010 0.00324 -0.00512 -0.00255 1.87690 A46 1.72068 -0.00115 -0.02488 -0.07452 -0.10084 1.61984 A47 1.60596 0.00030 -0.00614 0.01529 0.00699 1.61295 A48 1.88464 0.00048 0.00488 -0.01074 -0.00755 1.87709 A49 2.12319 0.00131 0.02607 0.04565 0.07181 2.19501 A50 2.14496 -0.00152 -0.01569 -0.00328 -0.02311 2.12185 A51 1.85578 -0.00044 -0.00469 0.01139 0.00653 1.86230 A52 2.28749 0.00229 0.00297 -0.00430 -0.00129 2.28620 A53 2.13939 -0.00185 0.00175 -0.00679 -0.00494 2.13445 A54 1.85578 -0.00044 -0.00469 0.01139 0.00653 1.86230 A55 2.28749 0.00229 0.00297 -0.00430 -0.00129 2.28620 A56 2.13939 -0.00185 0.00175 -0.00679 -0.00494 2.13445 A57 1.94271 -0.00014 -0.00067 -0.00486 -0.00809 1.93462 A58 1.43767 -0.00164 -0.00854 -0.04454 -0.05147 1.38619 A59 1.43767 -0.00164 -0.00854 -0.04454 -0.05147 1.38619 D1 -0.60294 -0.00122 0.00762 -0.01562 -0.00810 -0.61104 D2 2.96687 -0.00040 -0.01288 0.00748 -0.00544 2.96143 D3 1.11815 0.00042 0.01012 -0.00351 0.00688 1.12503 D4 2.74166 -0.00031 0.02767 -0.00513 0.02239 2.76405 D5 0.02828 0.00051 0.00718 0.01797 0.02505 0.05333 D6 -1.82044 0.00134 0.03018 0.00698 0.03737 -1.78307 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.93859 0.00090 0.01994 0.01134 0.03128 -2.90731 D9 2.93859 -0.00090 -0.01994 -0.01134 -0.03128 2.90731 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.76245 -0.00009 -0.02006 0.01166 -0.00854 2.75391 D12 -1.50074 0.00042 -0.01764 0.01116 -0.00629 -1.50703 D13 0.56611 0.00095 -0.00700 0.01765 0.01096 0.57707 D14 2.16307 0.00089 -0.00758 0.02914 0.02089 2.18396 D15 -0.80366 -0.00060 -0.00036 -0.00475 -0.00530 -0.80896 D16 1.21634 -0.00009 0.00207 -0.00525 -0.00306 1.21329 D17 -3.00000 0.00045 0.01270 0.00124 0.01420 -2.98580 D18 -1.40303 0.00038 0.01213 0.01273 0.02412 -1.37891 D19 0.98183 -0.00002 -0.00531 -0.00630 -0.01225 0.96959 D20 3.00184 0.00048 -0.00288 -0.00680 -0.01001 2.99183 D21 -1.21450 0.00102 0.00775 -0.00031 0.00725 -1.20726 D22 0.38246 0.00095 0.00717 0.01118 0.01717 0.39964 D23 -0.97287 -0.00006 -0.00978 0.00402 -0.00596 -0.97883 D24 0.98325 0.00002 -0.01370 -0.03939 -0.05273 0.93051 D25 -3.14085 -0.00163 -0.03622 -0.05026 -0.08625 3.05608 D26 1.14488 -0.00060 -0.00236 -0.01325 -0.01594 1.12894 D27 3.10100 -0.00051 -0.00628 -0.05665 -0.06271 3.03828 D28 -1.02310 -0.00216 -0.02880 -0.06753 -0.09623 -1.11933 D29 -3.07698 -0.00060 0.00014 -0.01997 -0.02042 -3.09740 D30 -1.12086 -0.00051 -0.00379 -0.06338 -0.06720 -1.18806 D31 1.03823 -0.00217 -0.02630 -0.07425 -0.10072 0.93751 D32 0.60294 0.00122 -0.00762 0.01562 0.00810 0.61104 D33 -2.74166 0.00031 -0.02767 0.00512 -0.02239 -2.76405 D34 -2.96687 0.00040 0.01288 -0.00748 0.00544 -2.96143 D35 -0.02828 -0.00051 -0.00718 -0.01797 -0.02505 -0.05333 D36 -1.11815 -0.00042 -0.01012 0.00351 -0.00688 -1.12503 D37 1.82044 -0.00134 -0.03018 -0.00699 -0.03737 1.78307 D38 -0.56611 -0.00095 0.00700 -0.01765 -0.01096 -0.57707 D39 -2.76245 0.00009 0.02006 -0.01166 0.00854 -2.75391 D40 1.50074 -0.00042 0.01764 -0.01116 0.00629 1.50703 D41 -2.16307 -0.00089 0.00758 -0.02914 -0.02089 -2.18396 D42 3.00000 -0.00045 -0.01270 -0.00124 -0.01420 2.98580 D43 0.80366 0.00060 0.00036 0.00475 0.00530 0.80896 D44 -1.21634 0.00009 -0.00207 0.00525 0.00306 -1.21329 D45 1.40303 -0.00038 -0.01213 -0.01273 -0.02412 1.37891 D46 1.21450 -0.00102 -0.00775 0.00031 -0.00725 1.20726 D47 -0.98183 0.00002 0.00531 0.00630 0.01225 -0.96959 D48 -3.00184 -0.00048 0.00288 0.00680 0.01001 -2.99183 D49 -0.38246 -0.00095 -0.00717 -0.01118 -0.01717 -0.39964 D50 0.97287 0.00006 0.00978 -0.00402 0.00596 0.97883 D51 -0.98325 -0.00002 0.01370 0.03939 0.05273 -0.93051 D52 3.14085 0.00163 0.03622 0.05026 0.08625 -3.05608 D53 -1.14488 0.00060 0.00236 0.01325 0.01594 -1.12894 D54 -3.10100 0.00051 0.00628 0.05665 0.06271 -3.03828 D55 1.02310 0.00216 0.02880 0.06753 0.09623 1.11933 D56 3.07698 0.00060 -0.00014 0.01997 0.02042 3.09740 D57 1.12086 0.00051 0.00379 0.06338 0.06720 1.18806 D58 -1.03823 0.00217 0.02630 0.07426 0.10072 -0.93751 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.18135 -0.00110 -0.00824 0.00131 -0.00744 2.17391 D61 -2.04620 -0.00150 -0.00508 -0.00811 -0.01294 -2.05914 D62 1.18961 -0.00206 -0.01516 -0.01429 -0.03065 1.15896 D63 -2.18135 0.00110 0.00824 -0.00132 0.00744 -2.17391 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.05564 -0.00040 0.00316 -0.00942 -0.00551 2.05013 D66 -0.99174 -0.00096 -0.00692 -0.01560 -0.02322 -1.01496 D67 2.04620 0.00150 0.00508 0.00810 0.01294 2.05914 D68 -2.05564 0.00040 -0.00316 0.00942 0.00551 -2.05013 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.04738 -0.00056 -0.01008 -0.00618 -0.01771 -3.06509 D71 -1.18961 0.00206 0.01516 0.01429 0.03065 -1.15896 D72 0.99174 0.00096 0.00692 0.01560 0.02322 1.01496 D73 3.04738 0.00056 0.01008 0.00618 0.01771 3.06509 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.88780 -0.00059 -0.02124 -0.04259 -0.06374 -0.95154 D76 2.94904 -0.00201 -0.03938 -0.06822 -0.10672 2.84233 D77 -2.29565 0.00009 0.00101 -0.02106 -0.02195 -2.31761 D78 1.03108 -0.00110 -0.02519 -0.03970 -0.06525 0.96583 D79 0.88780 0.00059 0.02124 0.04259 0.06374 0.95154 D80 -1.03108 0.00110 0.02519 0.03971 0.06525 -0.96583 D81 -2.94904 0.00201 0.03938 0.06822 0.10672 -2.84233 D82 2.29565 -0.00009 -0.00101 0.02106 0.02195 2.31761 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.84239 -0.00106 -0.02471 -0.09111 -0.11711 1.72528 D85 -1.81305 -0.00108 -0.00646 -0.03769 -0.04374 -1.85679 D86 -1.84239 0.00106 0.02471 0.09111 0.11711 -1.72528 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.62775 -0.00002 0.01826 0.05341 0.07337 2.70112 D89 1.81305 0.00108 0.00646 0.03769 0.04374 1.85679 D90 -2.62775 0.00002 -0.01826 -0.05342 -0.07337 -2.70112 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.92442 0.00083 0.02069 0.07936 0.09917 -1.82525 D93 1.18219 0.00083 0.02171 0.08927 0.11072 1.29290 D94 0.02755 0.00061 0.01544 0.04007 0.05638 0.08393 D95 3.13416 0.00061 0.01647 0.04997 0.06792 -3.08110 D96 2.64747 0.00162 0.05138 0.11186 0.15990 2.80737 D97 -0.52911 0.00162 0.05240 0.12176 0.17144 -0.35767 D98 0.51414 0.00033 0.00591 0.01265 0.01570 0.52984 D99 -1.44511 -0.00037 -0.00118 -0.00481 -0.00965 -1.45476 D100 2.28702 -0.00111 -0.03257 -0.06733 -0.10277 2.18425 D101 1.92442 -0.00083 -0.02069 -0.07936 -0.09917 1.82525 D102 -1.18219 -0.00083 -0.02171 -0.08927 -0.11072 -1.29290 D103 -0.02755 -0.00061 -0.01544 -0.04007 -0.05638 -0.08393 D104 -3.13416 -0.00061 -0.01647 -0.04997 -0.06792 3.08110 D105 -2.64747 -0.00162 -0.05138 -0.11185 -0.15990 -2.80737 D106 0.52911 -0.00162 -0.05240 -0.12176 -0.17144 0.35767 D107 -0.51414 -0.00033 -0.00591 -0.01265 -0.01570 -0.52984 D108 1.44511 0.00037 0.00118 0.00480 0.00965 1.45476 D109 -2.28702 0.00111 0.03257 0.06733 0.10277 -2.18425 D110 -0.04646 -0.00102 -0.02610 -0.06759 -0.09485 -0.14131 D111 3.12643 -0.00112 -0.02706 -0.07647 -0.10522 3.02121 D112 0.04646 0.00102 0.02610 0.06759 0.09485 0.14131 D113 -3.12643 0.00112 0.02706 0.07647 0.10522 -3.02121 Item Value Threshold Converged? Maximum Force 0.009730 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.428711 0.001800 NO RMS Displacement 0.056062 0.001200 NO Predicted change in Energy=-4.530624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278490 -1.156243 -0.693476 2 6 0 -1.339422 0.049512 -1.355043 3 6 0 -1.339422 0.049512 1.355043 4 6 0 -1.278490 -1.156243 0.693476 5 6 0 -2.155010 1.187611 -0.767946 6 1 0 -1.812097 2.139161 -1.153395 7 1 0 -3.172684 1.050992 -1.120220 8 6 0 -2.155010 1.187611 0.767946 9 1 0 -1.812097 2.139161 1.153395 10 1 0 -3.172684 1.050992 1.120220 11 1 0 -1.172204 0.071417 2.414877 12 1 0 -1.172204 0.071417 -2.414877 13 6 0 0.583000 0.889019 -0.692077 14 6 0 0.583000 0.889019 0.692077 15 6 0 1.338867 -0.300120 -1.137676 16 6 0 1.338867 -0.300120 1.137676 17 8 0 1.661659 -1.014765 0.000000 18 8 0 1.639416 -0.671548 -2.229793 19 8 0 1.639416 -0.671548 2.229793 20 1 0 0.474429 1.747934 -1.315666 21 1 0 0.474429 1.747934 1.315666 22 1 0 -1.018033 -2.046006 -1.231206 23 1 0 -1.018033 -2.046006 1.231206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376673 0.000000 3 C 2.377812 2.710085 0.000000 4 C 1.386953 2.377812 1.376673 0.000000 5 C 2.503495 1.518267 2.543134 2.897878 0.000000 6 H 3.369859 2.151910 3.298835 3.815149 1.082408 7 H 2.939722 2.102130 3.238940 3.427733 1.085552 8 C 2.897878 2.543134 1.518267 2.503495 1.535892 9 H 3.815149 3.298835 2.151910 3.369859 2.171310 10 H 3.427733 3.238940 2.102130 2.939722 2.149301 11 H 3.343697 3.773690 1.073169 2.116995 3.513141 12 H 2.116995 1.073169 3.773690 3.343697 2.219049 13 C 2.765546 2.200001 2.931071 3.093218 2.755288 14 C 3.093218 2.931071 2.200001 2.765546 3.117294 15 C 2.789411 2.709746 3.675476 3.307056 3.815392 16 C 3.307056 3.675476 2.709746 2.789411 4.248754 17 O 3.024136 3.460537 3.460537 3.024136 4.472937 18 O 3.333072 3.187255 4.716402 4.158678 4.471144 19 O 4.158678 4.716402 3.187255 3.333072 5.180789 20 H 3.448780 2.485205 3.647928 3.942540 2.743703 21 H 3.942540 3.647928 2.485205 3.448780 3.401374 22 H 1.071760 2.123635 3.344125 2.136333 3.458845 23 H 2.136333 3.344125 2.123635 1.071760 3.968074 6 7 8 9 10 6 H 0.000000 7 H 1.742529 0.000000 8 C 2.171310 2.149301 0.000000 9 H 2.306790 2.864373 1.082408 0.000000 10 H 2.864373 2.240440 1.085552 1.742529 0.000000 11 H 4.173439 4.178325 2.219049 2.505268 2.576358 12 H 2.505268 2.576358 3.513141 4.173439 4.178325 13 C 2.740832 3.783477 3.117294 3.271867 4.173226 14 C 3.271867 4.173226 2.755288 2.740832 3.783477 15 C 3.984835 4.709554 4.248754 4.596485 5.222805 16 C 4.596485 5.222805 3.815392 3.984835 4.709554 17 O 4.831620 5.375231 4.472937 4.831620 5.375231 18 O 4.579482 5.230162 5.180789 5.590974 6.111140 19 O 5.590974 6.111140 4.471144 4.579482 5.230162 20 H 2.325423 3.718246 3.401374 3.387849 4.440799 21 H 3.387849 4.440799 2.743703 2.325423 3.718246 22 H 4.260542 3.774418 3.968074 4.881853 4.445574 23 H 4.881853 4.445574 3.458845 4.260542 3.774418 11 12 13 14 15 11 H 0.000000 12 H 4.829755 0.000000 13 C 3.660926 2.591767 0.000000 14 C 2.591767 3.660926 1.384154 0.000000 15 C 4.366252 2.841613 1.477818 2.309412 0.000000 16 C 2.841613 4.366252 2.309412 1.477818 2.275352 17 O 3.878428 3.878428 2.294966 2.294966 1.381745 18 O 5.479979 2.914011 2.432273 3.476882 1.192060 19 O 2.914011 5.479979 3.476882 2.432273 3.401196 20 H 4.408975 2.594297 1.066952 2.186448 2.230126 21 H 2.594297 4.408975 2.186448 1.066952 3.310690 22 H 4.219144 2.430705 3.386494 3.857032 2.934594 23 H 2.430705 4.219144 3.857032 3.386494 3.770239 16 17 18 19 20 16 C 0.000000 17 O 1.381745 0.000000 18 O 3.401196 2.256162 0.000000 19 O 1.192060 2.256162 4.459586 0.000000 20 H 3.310690 3.282224 2.836673 4.447625 0.000000 21 H 2.230126 3.282224 4.447625 2.836673 2.631332 22 H 3.770239 3.124112 3.154100 4.574898 4.077813 23 H 2.934594 3.124112 4.574898 3.154100 4.807076 21 22 23 21 H 0.000000 22 H 4.807076 0.000000 23 H 4.077813 2.462413 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433018 -0.766451 0.693476 2 6 0 -0.313276 -1.217824 1.355043 3 6 0 -0.313276 -1.217824 -1.355043 4 6 0 -1.433018 -0.766451 -0.693476 5 6 0 0.496060 -2.360377 0.767946 6 1 0 1.507424 -2.347029 1.153395 7 1 0 0.034575 -3.277632 1.120220 8 6 0 0.496060 -2.360377 -0.767946 9 1 0 1.507424 -2.347029 -1.153395 10 1 0 0.034575 -3.277632 -1.120220 11 1 0 -0.237962 -1.066929 -2.414877 12 1 0 -0.237962 -1.066929 2.414877 13 6 0 1.108033 0.325018 0.692077 14 6 0 1.108033 0.325018 -0.692077 15 6 0 0.230951 1.427794 1.137676 16 6 0 0.230951 1.427794 -1.137676 17 8 0 -0.339089 1.966278 0.000000 18 8 0 -0.021955 1.833165 2.229793 19 8 0 -0.021955 1.833165 -2.229793 20 1 0 1.884394 -0.058109 1.315666 21 1 0 1.884394 -0.058109 -1.315666 22 1 0 -2.188932 -0.229693 1.231206 23 1 0 -2.188932 -0.229693 -1.231206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435318 0.9189741 0.6891840 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 830.1225121566 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.609536142 A.U. after 15 cycles Convg = 0.1926D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001839010 -0.002193674 -0.000057987 2 6 0.005931736 0.006011866 0.002406793 3 6 0.005931736 0.006011866 -0.002406793 4 6 -0.001839010 -0.002193674 0.000057987 5 6 -0.002083385 0.000260049 -0.011390911 6 1 -0.000700504 -0.000903272 -0.001061270 7 1 0.000080791 0.000948902 -0.000467590 8 6 -0.002083385 0.000260049 0.011390911 9 1 -0.000700504 -0.000903272 0.001061270 10 1 0.000080791 0.000948902 0.000467590 11 1 0.000007245 0.000088000 0.000398568 12 1 0.000007245 0.000088000 -0.000398568 13 6 -0.005667819 -0.002370736 0.004705863 14 6 -0.005667819 -0.002370736 -0.004705863 15 6 0.001330047 0.003441375 -0.010876818 16 6 0.001330047 0.003441375 0.010876818 17 8 0.001796789 -0.004587316 0.000000000 18 8 0.001297887 -0.000259268 -0.002497743 19 8 0.001297887 -0.000259268 0.002497743 20 1 0.000328290 -0.002311091 -0.001015218 21 1 0.000328290 -0.002311091 0.001015218 22 1 0.000416327 -0.000418492 0.000596341 23 1 0.000416327 -0.000418492 -0.000596341 ------------------------------------------------------------------- Cartesian Forces: Max 0.011390911 RMS 0.003580630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009723889 RMS 0.001479485 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= -2.20D-03 DEPred=-4.53D-03 R= 4.86D-01 Trust test= 4.86D-01 RLast= 7.09D-01 DXMaxT set to 1.93D+00 ITU= 0 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00701 0.00737 0.00940 0.01239 Eigenvalues --- 0.01411 0.01417 0.01462 0.01535 0.01669 Eigenvalues --- 0.01795 0.01902 0.02120 0.02183 0.02277 Eigenvalues --- 0.02538 0.02622 0.02757 0.03005 0.03139 Eigenvalues --- 0.03599 0.04019 0.04487 0.04686 0.04754 Eigenvalues --- 0.04913 0.05297 0.06345 0.06750 0.06751 Eigenvalues --- 0.08326 0.09767 0.10537 0.10825 0.11824 Eigenvalues --- 0.11863 0.12938 0.13337 0.14311 0.15485 Eigenvalues --- 0.17259 0.22058 0.24039 0.24768 0.26373 Eigenvalues --- 0.27472 0.28875 0.29116 0.29472 0.29851 Eigenvalues --- 0.30751 0.31080 0.34785 0.35766 0.38898 Eigenvalues --- 0.40828 0.40935 0.45373 0.60425 0.69448 Eigenvalues --- 1.035091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.26419917D-03 EMin= 2.43746173D-03 Quartic linear search produced a step of -0.26881. Iteration 1 RMS(Cart)= 0.04728791 RMS(Int)= 0.00145737 Iteration 2 RMS(Cart)= 0.00191175 RMS(Int)= 0.00075087 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00075086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075086 Iteration 1 RMS(Cart)= 0.00008848 RMS(Int)= 0.00003566 Iteration 2 RMS(Cart)= 0.00002576 RMS(Int)= 0.00003917 Iteration 3 RMS(Cart)= 0.00000750 RMS(Int)= 0.00004134 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00004205 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00004227 ClnCor: largest displacement from symmetrization is 1.08D-05 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60153 0.00277 0.00170 0.00473 0.00657 2.60810 R2 2.62096 0.00059 0.00348 -0.02795 -0.02419 2.59677 R3 2.02533 0.00015 0.00027 0.00047 0.00074 2.02608 R4 2.86911 -0.00002 0.00335 0.00388 0.00640 2.87551 R5 2.02800 0.00040 0.00186 0.00167 0.00353 2.03152 R6 4.15740 -0.00217 0.00000 0.00000 0.00000 4.15740 R7 2.60153 0.00277 0.00170 0.00473 0.00657 2.60810 R8 2.86911 -0.00002 0.00335 0.00388 0.00640 2.87551 R9 2.02800 0.00040 0.00186 0.00167 0.00353 2.03152 R10 4.15740 -0.00217 0.00000 0.00000 0.00000 4.15740 R11 2.02533 0.00015 0.00027 0.00047 0.00074 2.02608 R12 2.04545 -0.00064 -0.00064 -0.00234 -0.00298 2.04247 R13 2.05140 -0.00004 -0.00026 -0.00280 -0.00307 2.04833 R14 2.90242 0.00972 0.01924 0.02864 0.04796 2.95038 R15 5.18485 -0.00080 -0.03873 0.02551 -0.01183 5.17301 R16 2.04545 -0.00064 -0.00064 -0.00234 -0.00298 2.04247 R17 2.05140 -0.00004 -0.00026 -0.00280 -0.00307 2.04833 R18 5.18485 -0.00080 -0.03873 0.02551 -0.01183 5.17301 R19 2.61567 0.00237 0.00309 -0.05452 -0.05098 2.56469 R20 2.79267 0.00290 0.00091 0.00333 0.00450 2.79717 R21 2.01625 -0.00033 -0.00017 0.00165 0.00084 2.01709 R22 2.79267 0.00290 0.00091 0.00333 0.00450 2.79717 R23 2.01625 -0.00033 -0.00017 0.00165 0.00084 2.01709 R24 2.61112 0.00747 0.00680 0.04214 0.04826 2.65938 R25 2.25267 0.00270 0.00042 -0.00522 -0.00480 2.24786 R26 2.61112 0.00747 0.00680 0.04213 0.04826 2.65938 R27 2.25267 0.00270 0.00042 -0.00522 -0.00480 2.24786 A1 2.07208 0.00007 0.00075 0.00493 0.00539 2.07747 A2 2.09067 0.00068 0.00120 -0.00183 -0.00085 2.08982 A3 2.09639 -0.00086 -0.00034 -0.01360 -0.01406 2.08233 A4 2.08804 0.00056 0.00344 -0.01386 -0.01028 2.07776 A5 2.07780 0.00040 -0.00492 0.02239 0.01749 2.09529 A6 1.72210 -0.00060 0.00101 -0.00690 -0.00549 1.71661 A7 2.03788 -0.00121 0.00162 -0.01401 -0.01262 2.02527 A8 1.63768 0.00130 -0.00465 0.02603 0.02112 1.65880 A9 1.72507 -0.00012 0.00359 -0.00698 -0.00341 1.72165 A10 2.08804 0.00056 0.00344 -0.01386 -0.01028 2.07776 A11 2.07780 0.00040 -0.00492 0.02239 0.01749 2.09529 A12 1.72210 -0.00060 0.00101 -0.00690 -0.00549 1.71661 A13 2.03788 -0.00121 0.00162 -0.01401 -0.01262 2.02527 A14 1.63768 0.00130 -0.00465 0.02603 0.02112 1.65880 A15 1.72507 -0.00012 0.00359 -0.00698 -0.00341 1.72165 A16 2.07208 0.00007 0.00075 0.00493 0.00539 2.07747 A17 2.09639 -0.00086 -0.00034 -0.01360 -0.01406 2.08233 A18 2.09067 0.00068 0.00120 -0.00183 -0.00085 2.08982 A19 1.92954 -0.00053 -0.00033 -0.00325 -0.00342 1.92612 A20 1.85852 0.00099 -0.00032 0.01383 0.01355 1.87207 A21 1.96783 -0.00116 -0.00250 -0.00615 -0.00869 1.95914 A22 1.11640 -0.00110 0.00994 -0.03828 -0.02796 1.08844 A23 1.86719 -0.00067 -0.00022 -0.00127 -0.00153 1.86566 A24 1.93489 0.00074 0.00559 -0.00959 -0.00409 1.93080 A25 0.98336 0.00057 -0.00356 0.01809 0.01420 0.99756 A26 1.90129 0.00068 -0.00247 0.00792 0.00534 1.90663 A27 2.60479 -0.00007 0.00822 -0.01388 -0.00556 2.59924 A28 1.77177 -0.00054 -0.00663 0.00888 0.00213 1.77390 A29 1.96783 -0.00116 -0.00250 -0.00615 -0.00869 1.95914 A30 1.92954 -0.00053 -0.00033 -0.00325 -0.00342 1.92612 A31 1.85852 0.00099 -0.00032 0.01383 0.01355 1.87207 A32 1.11640 -0.00110 0.00994 -0.03828 -0.02796 1.08844 A33 1.93489 0.00074 0.00559 -0.00959 -0.00409 1.93080 A34 1.90129 0.00068 -0.00247 0.00792 0.00534 1.90663 A35 1.77177 -0.00054 -0.00663 0.00888 0.00213 1.77390 A36 1.86719 -0.00067 -0.00022 -0.00127 -0.00153 1.86566 A37 0.98336 0.00057 -0.00356 0.01809 0.01420 0.99756 A38 2.60479 -0.00007 0.00822 -0.01388 -0.00556 2.59924 A39 1.87690 0.00032 0.00068 0.00676 0.00729 1.88419 A40 1.61984 0.00131 0.02711 0.05612 0.08208 1.70192 A41 1.61295 -0.00094 -0.00188 -0.04929 -0.04955 1.56340 A42 1.87709 0.00190 0.00203 0.02479 0.02654 1.90362 A43 2.19501 0.00059 -0.01930 0.05552 0.03552 2.23053 A44 2.12185 -0.00288 0.00621 -0.08827 -0.08029 2.04156 A45 1.87690 0.00032 0.00068 0.00676 0.00729 1.88419 A46 1.61984 0.00131 0.02711 0.05612 0.08208 1.70192 A47 1.61295 -0.00094 -0.00188 -0.04929 -0.04955 1.56340 A48 1.87709 0.00190 0.00203 0.02479 0.02654 1.90362 A49 2.19501 0.00059 -0.01930 0.05552 0.03552 2.23053 A50 2.12185 -0.00288 0.00621 -0.08827 -0.08029 2.04156 A51 1.86230 -0.00259 -0.00175 -0.03407 -0.03541 1.82689 A52 2.28620 0.00107 0.00035 0.02651 0.02630 2.31249 A53 2.13445 0.00153 0.00133 0.00845 0.00922 2.14367 A54 1.86230 -0.00259 -0.00175 -0.03407 -0.03541 1.82689 A55 2.28620 0.00107 0.00035 0.02651 0.02630 2.31249 A56 2.13445 0.00153 0.00133 0.00845 0.00922 2.14367 A57 1.93462 0.00132 0.00218 0.00684 0.00877 1.94339 A58 1.38619 0.00099 0.01384 0.01921 0.03187 1.41807 A59 1.38619 0.00099 0.01384 0.01921 0.03187 1.41807 D1 -0.61104 -0.00132 0.00218 -0.02871 -0.02641 -0.63744 D2 2.96143 -0.00040 0.00146 -0.01128 -0.00958 2.95185 D3 1.12503 -0.00001 -0.00185 -0.00568 -0.00747 1.11756 D4 2.76405 -0.00068 -0.00602 0.02324 0.01731 2.78136 D5 0.05333 0.00025 -0.00673 0.04067 0.03414 0.08747 D6 -1.78307 0.00063 -0.01005 0.04628 0.03625 -1.74682 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90731 0.00043 -0.00841 0.05050 0.04173 -2.86558 D9 2.90731 -0.00043 0.00841 -0.05050 -0.04173 2.86558 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.75391 0.00058 0.00229 0.00352 0.00571 2.75961 D12 -1.50703 0.00007 0.00169 0.00810 0.00973 -1.49730 D13 0.57707 0.00088 -0.00295 0.02325 0.02002 0.59709 D14 2.18396 0.00035 -0.00561 0.02128 0.01572 2.19968 D15 -0.80896 0.00005 0.00142 -0.00473 -0.00320 -0.81215 D16 1.21329 -0.00045 0.00082 -0.00015 0.00083 1.21412 D17 -2.98580 0.00036 -0.00382 0.01500 0.01112 -2.97468 D18 -1.37891 -0.00018 -0.00648 0.01303 0.00682 -1.37209 D19 0.96959 0.00040 0.00329 -0.00130 0.00168 0.97126 D20 2.99183 -0.00011 0.00269 0.00328 0.00570 2.99753 D21 -1.20726 0.00070 -0.00195 0.01842 0.01599 -1.19127 D22 0.39964 0.00017 -0.00462 0.01646 0.01169 0.41132 D23 -0.97883 -0.00008 0.00160 0.00487 0.00627 -0.97256 D24 0.93051 0.00245 0.01418 0.05206 0.06744 0.99795 D25 3.05608 -0.00041 0.02319 -0.03624 -0.01324 3.04284 D26 1.12894 0.00068 0.00428 -0.00485 -0.00063 1.12831 D27 3.03828 0.00321 0.01686 0.04235 0.06054 3.09882 D28 -1.11933 0.00035 0.02587 -0.04595 -0.02014 -1.13948 D29 -3.09740 -0.00031 0.00549 -0.01480 -0.00962 -3.10702 D30 -1.18806 0.00223 0.01806 0.03240 0.05155 -1.13651 D31 0.93751 -0.00063 0.02707 -0.05591 -0.02914 0.90838 D32 0.61104 0.00132 -0.00218 0.02871 0.02641 0.63744 D33 -2.76405 0.00068 0.00602 -0.02324 -0.01731 -2.78136 D34 -2.96143 0.00040 -0.00146 0.01128 0.00958 -2.95185 D35 -0.05333 -0.00025 0.00673 -0.04067 -0.03414 -0.08747 D36 -1.12503 0.00001 0.00185 0.00568 0.00747 -1.11756 D37 1.78307 -0.00063 0.01005 -0.04628 -0.03625 1.74682 D38 -0.57707 -0.00088 0.00295 -0.02325 -0.02002 -0.59709 D39 -2.75391 -0.00058 -0.00229 -0.00352 -0.00571 -2.75961 D40 1.50703 -0.00007 -0.00169 -0.00810 -0.00973 1.49730 D41 -2.18396 -0.00035 0.00561 -0.02128 -0.01572 -2.19968 D42 2.98580 -0.00036 0.00382 -0.01500 -0.01112 2.97468 D43 0.80896 -0.00005 -0.00142 0.00473 0.00320 0.81215 D44 -1.21329 0.00045 -0.00082 0.00015 -0.00083 -1.21412 D45 1.37891 0.00018 0.00648 -0.01303 -0.00682 1.37209 D46 1.20726 -0.00070 0.00195 -0.01842 -0.01599 1.19127 D47 -0.96959 -0.00040 -0.00329 0.00130 -0.00168 -0.97126 D48 -2.99183 0.00011 -0.00269 -0.00328 -0.00570 -2.99753 D49 -0.39964 -0.00017 0.00462 -0.01645 -0.01169 -0.41132 D50 0.97883 0.00008 -0.00160 -0.00487 -0.00627 0.97256 D51 -0.93051 -0.00245 -0.01418 -0.05207 -0.06744 -0.99795 D52 -3.05608 0.00041 -0.02319 0.03624 0.01324 -3.04284 D53 -1.12894 -0.00068 -0.00428 0.00484 0.00063 -1.12831 D54 -3.03828 -0.00321 -0.01686 -0.04235 -0.06054 -3.09882 D55 1.11933 -0.00035 -0.02587 0.04595 0.02014 1.13948 D56 3.09740 0.00031 -0.00549 0.01479 0.00962 3.10702 D57 1.18806 -0.00223 -0.01806 -0.03240 -0.05155 1.13651 D58 -0.93751 0.00063 -0.02707 0.05590 0.02914 -0.90838 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17391 -0.00100 0.00200 -0.01631 -0.01400 2.15991 D61 -2.05914 -0.00097 0.00348 -0.01866 -0.01503 -2.07417 D62 1.15896 -0.00144 0.00824 -0.03850 -0.02983 1.12913 D63 -2.17391 0.00100 -0.00200 0.01631 0.01400 -2.15991 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.05013 0.00003 0.00148 -0.00235 -0.00103 2.04910 D66 -1.01496 -0.00043 0.00624 -0.02219 -0.01583 -1.03078 D67 2.05914 0.00097 -0.00348 0.01866 0.01503 2.07417 D68 -2.05013 -0.00003 -0.00148 0.00235 0.00103 -2.04910 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.06509 -0.00047 0.00476 -0.01984 -0.01480 -3.07988 D71 -1.15896 0.00144 -0.00824 0.03850 0.02983 -1.12913 D72 1.01496 0.00043 -0.00624 0.02219 0.01583 1.03078 D73 3.06509 0.00047 -0.00476 0.01985 0.01480 3.07988 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.95154 0.00033 0.01713 -0.04603 -0.02855 -0.98009 D76 2.84233 0.00046 0.02869 -0.07546 -0.04641 2.79591 D77 -2.31761 0.00015 0.00590 -0.01769 -0.01154 -2.32915 D78 0.96583 -0.00077 0.01754 -0.05838 -0.04034 0.92549 D79 0.95154 -0.00033 -0.01713 0.04603 0.02855 0.98009 D80 -0.96583 0.00077 -0.01754 0.05837 0.04034 -0.92549 D81 -2.84233 -0.00046 -0.02869 0.07546 0.04641 -2.79591 D82 2.31761 -0.00015 -0.00590 0.01769 0.01154 2.32915 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.72528 0.00228 0.03148 0.07404 0.10590 1.83118 D85 -1.85679 0.00068 0.01176 0.03060 0.04204 -1.81475 D86 -1.72528 -0.00228 -0.03148 -0.07404 -0.10590 -1.83118 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.70112 -0.00160 -0.01972 -0.04344 -0.06386 2.63725 D89 1.85679 -0.00068 -0.01176 -0.03060 -0.04204 1.81475 D90 -2.70112 0.00160 0.01972 0.04345 0.06386 -2.63725 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.82525 -0.00099 -0.02666 0.01171 -0.01781 -1.84306 D93 1.29290 -0.00035 -0.02976 0.05599 0.02347 1.31637 D94 0.08393 0.00012 -0.01516 0.04272 0.02778 0.11171 D95 -3.08110 0.00076 -0.01826 0.08700 0.06906 -3.01205 D96 2.80737 -0.00041 -0.04298 0.04364 0.00318 2.81055 D97 -0.35767 0.00023 -0.04608 0.08791 0.04446 -0.31321 D98 0.52984 -0.00017 -0.00422 0.00784 0.00410 0.53394 D99 -1.45476 -0.00003 0.00259 0.01872 0.02330 -1.43146 D100 2.18425 0.00052 0.02763 0.03506 0.06392 2.24817 D101 1.82525 0.00099 0.02666 -0.01171 0.01781 1.84306 D102 -1.29290 0.00035 0.02976 -0.05599 -0.02347 -1.31637 D103 -0.08393 -0.00012 0.01516 -0.04272 -0.02778 -0.11171 D104 3.08110 -0.00076 0.01826 -0.08700 -0.06906 3.01205 D105 -2.80737 0.00041 0.04298 -0.04364 -0.00318 -2.81055 D106 0.35767 -0.00023 0.04608 -0.08792 -0.04446 0.31321 D107 -0.52984 0.00017 0.00422 -0.00784 -0.00410 -0.53394 D108 1.45476 0.00003 -0.00259 -0.01872 -0.02330 1.43146 D109 -2.18425 -0.00052 -0.02763 -0.03505 -0.06392 -2.24817 D110 -0.14131 -0.00025 0.02550 -0.07183 -0.04663 -0.18795 D111 3.02121 -0.00082 0.02828 -0.11174 -0.08321 2.93800 D112 0.14131 0.00025 -0.02550 0.07183 0.04663 0.18795 D113 -3.02121 0.00082 -0.02828 0.11174 0.08321 -2.93800 Item Value Threshold Converged? Maximum Force 0.009828 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.277307 0.001800 NO RMS Displacement 0.046813 0.001200 NO Predicted change in Energy=-2.957498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346129 -1.155791 -0.687075 2 6 0 -1.369092 0.050741 -1.356827 3 6 0 -1.369092 0.050741 1.356827 4 6 0 -1.346129 -1.155791 0.687075 5 6 0 -2.182809 1.200221 -0.780637 6 1 0 -1.821105 2.144883 -1.161392 7 1 0 -3.199700 1.085201 -1.137852 8 6 0 -2.182809 1.200221 0.780637 9 1 0 -1.821105 2.144883 1.161392 10 1 0 -3.199700 1.085201 1.137852 11 1 0 -1.194135 0.081336 2.417090 12 1 0 -1.194135 0.081336 -2.417090 13 6 0 0.573324 0.829849 -0.678588 14 6 0 0.573324 0.829849 0.678588 15 6 0 1.410846 -0.290721 -1.162194 16 6 0 1.410846 -0.290721 1.162194 17 8 0 1.755600 -1.005493 0.000000 18 8 0 1.786160 -0.603620 -2.246715 19 8 0 1.786160 -0.603620 2.246715 20 1 0 0.457720 1.665297 -1.332805 21 1 0 0.457720 1.665297 1.332805 22 1 0 -1.074278 -2.050304 -1.211913 23 1 0 -1.074278 -2.050304 1.211913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380150 0.000000 3 C 2.373559 2.713655 0.000000 4 C 1.374151 2.373559 1.380150 0.000000 5 C 2.501915 1.521656 2.559725 2.899138 0.000000 6 H 3.368237 2.151265 3.306233 3.812726 1.080829 7 H 2.942953 2.114045 3.262615 3.433385 1.083927 8 C 2.899138 2.559725 1.521656 2.501915 1.561273 9 H 3.812726 3.306233 2.151265 3.368237 2.189679 10 H 3.433385 3.262615 2.114045 2.942953 2.174372 11 H 3.345061 3.778095 1.075037 2.132261 3.529141 12 H 2.132261 1.075037 3.778095 3.345061 2.215256 13 C 2.761727 2.199999 2.919401 3.080925 2.782779 14 C 3.080925 2.919401 2.199999 2.761727 3.140507 15 C 2.928309 2.807584 3.766977 3.430605 3.909329 16 C 3.430605 3.766977 2.807584 2.928309 4.348776 17 O 3.180470 3.566554 3.566554 3.180470 4.581008 18 O 3.542401 3.343008 4.834182 4.327038 4.599560 19 O 4.327038 4.834182 3.343008 3.542401 5.307676 20 H 3.410187 2.438157 3.630173 3.910540 2.737441 21 H 3.910540 3.630173 2.438157 3.410187 3.413990 22 H 1.072153 2.126571 3.331626 2.116652 3.461323 23 H 2.116652 3.331626 2.126571 1.072153 3.970518 6 7 8 9 10 6 H 0.000000 7 H 1.738966 0.000000 8 C 2.189679 2.174372 0.000000 9 H 2.322785 2.882702 1.080829 0.000000 10 H 2.882702 2.275704 1.083927 1.738966 0.000000 11 H 4.178140 4.203290 2.215256 2.495614 2.581954 12 H 2.495614 2.581954 3.529141 4.178140 4.203290 13 C 2.774113 3.809441 3.140507 3.293650 4.195279 14 C 3.293650 4.195279 2.782779 2.774113 3.809441 15 C 4.046934 4.811537 4.348776 4.666554 5.332964 16 C 4.666554 5.332964 3.909329 4.046934 4.811537 17 O 4.905764 5.497337 4.581008 4.905764 5.497337 18 O 4.663106 5.379637 5.307676 5.672903 6.258292 19 O 5.672903 6.258292 4.599560 4.663106 5.379637 20 H 2.335044 3.708267 3.413990 3.412341 4.451672 21 H 3.412341 4.451672 2.737441 2.335044 3.708267 22 H 4.261443 3.788707 3.970518 4.877492 4.457602 23 H 4.877492 4.457602 3.461323 4.261443 3.788707 11 12 13 14 15 11 H 0.000000 12 H 4.834181 0.000000 13 C 3.642445 2.589706 0.000000 14 C 2.589706 3.642445 1.357175 0.000000 15 C 4.442480 2.915325 1.480201 2.312054 0.000000 16 C 2.915325 4.442480 2.312054 1.480201 2.324387 17 O 3.965409 3.965409 2.286206 2.286206 1.407284 18 O 5.576953 3.062737 2.446391 3.476090 1.189518 19 O 3.062737 5.576953 3.476090 2.446391 3.443751 20 H 4.393094 2.532436 1.067398 2.181064 2.182559 21 H 2.532436 4.393094 2.181064 1.067398 3.310510 22 H 4.210454 2.451675 3.360701 3.818883 3.045397 23 H 2.451675 4.210454 3.818883 3.360701 3.861134 16 17 18 19 20 16 C 0.000000 17 O 1.407284 0.000000 18 O 3.443751 2.282578 0.000000 19 O 1.189518 2.282578 4.493430 0.000000 20 H 3.310510 3.254839 2.783517 4.441363 0.000000 21 H 2.182559 3.254839 4.441363 2.783517 2.665611 22 H 3.861134 3.250934 3.368355 4.715624 4.020861 23 H 3.045397 3.250934 4.715624 3.368355 4.756922 21 22 23 21 H 0.000000 22 H 4.756922 0.000000 23 H 4.020861 2.423827 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441323 -0.894648 0.687075 2 6 0 -0.296014 -1.274794 1.356827 3 6 0 -0.296014 -1.274794 -1.356827 4 6 0 -1.441323 -0.894648 -0.687075 5 6 0 0.560043 -2.393101 0.780637 6 1 0 1.569498 -2.328176 1.161392 7 1 0 0.148295 -3.329989 1.137852 8 6 0 0.560043 -2.393101 -0.780637 9 1 0 1.569498 -2.328176 -1.161392 10 1 0 0.148295 -3.329989 -1.137852 11 1 0 -0.214853 -1.116811 -2.417090 12 1 0 -0.214853 -1.116811 2.417090 13 6 0 1.024666 0.348718 0.678588 14 6 0 1.024666 0.348718 -0.678588 15 6 0 0.203284 1.481172 1.162194 16 6 0 0.203284 1.481172 -1.162194 17 8 0 -0.376901 2.022597 0.000000 18 8 0 0.015925 1.932463 2.246715 19 8 0 0.015925 1.932463 -2.246715 20 1 0 1.788120 -0.009717 1.332805 21 1 0 1.788120 -0.009717 -1.332805 22 1 0 -2.214790 -0.369474 1.211913 23 1 0 -2.214790 -0.369474 -1.211913 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387179 0.8706920 0.6564173 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 820.9582142642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.608168027 A.U. after 15 cycles Convg = 0.4482D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003549369 -0.000616228 -0.013575108 2 6 0.003770115 0.004189106 0.002778422 3 6 0.003770115 0.004189106 -0.002778422 4 6 0.003549369 -0.000616228 0.013575108 5 6 0.002653789 -0.000154893 0.000395069 6 1 -0.000122553 0.000615121 -0.000654652 7 1 -0.000456860 -0.000680643 0.000189202 8 6 0.002653789 -0.000154893 -0.000395069 9 1 -0.000122553 0.000615121 0.000654652 10 1 -0.000456860 -0.000680643 -0.000189202 11 1 -0.000246104 -0.001903075 -0.000870403 12 1 -0.000246104 -0.001903075 0.000870403 13 6 -0.005754535 0.002406710 -0.033486848 14 6 -0.005754535 0.002406710 0.033486848 15 6 0.000376687 -0.003348211 0.020140133 16 6 0.000376687 -0.003348211 -0.020140133 17 8 0.002907346 -0.002808106 0.000000000 18 8 -0.001950374 -0.001095831 -0.001396372 19 8 -0.001950374 -0.001095831 0.001396372 20 1 -0.001963288 0.002536645 0.003989158 21 1 -0.001963288 0.002536645 -0.003989158 22 1 -0.001309919 -0.000544648 -0.000741513 23 1 -0.001309919 -0.000544648 0.000741513 ------------------------------------------------------------------- Cartesian Forces: Max 0.033486848 RMS 0.007364382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013675041 RMS 0.002212910 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 10 9 DE= 1.37D-03 DEPred=-2.96D-03 R=-4.63D-01 Trust test=-4.63D-01 RLast= 4.33D-01 DXMaxT set to 9.67D-01 ITU= -1 0 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00738 0.00859 0.00943 0.01362 Eigenvalues --- 0.01410 0.01419 0.01464 0.01569 0.01674 Eigenvalues --- 0.01774 0.01906 0.02180 0.02217 0.02510 Eigenvalues --- 0.02618 0.02751 0.02770 0.03140 0.03600 Eigenvalues --- 0.03647 0.04131 0.04491 0.04649 0.04725 Eigenvalues --- 0.04921 0.05253 0.06299 0.06597 0.06731 Eigenvalues --- 0.08504 0.09819 0.10642 0.11298 0.11780 Eigenvalues --- 0.11803 0.13004 0.14279 0.15515 0.15578 Eigenvalues --- 0.17907 0.23830 0.24021 0.25088 0.26283 Eigenvalues --- 0.27415 0.28945 0.29111 0.29456 0.29853 Eigenvalues --- 0.29871 0.31215 0.34788 0.35925 0.37674 Eigenvalues --- 0.40828 0.40906 0.45245 0.60557 0.69448 Eigenvalues --- 1.033221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09989469D-03 EMin= 2.43513230D-03 Quartic linear search produced a step of -0.61771. Iteration 1 RMS(Cart)= 0.02565352 RMS(Int)= 0.00061155 Iteration 2 RMS(Cart)= 0.00081024 RMS(Int)= 0.00023645 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00023645 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000585 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000595 ClnCor: largest displacement from symmetrization is 5.57D-06 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60810 -0.00073 -0.00406 0.01126 0.00718 2.61528 R2 2.59677 0.01065 0.01494 0.00667 0.02156 2.61833 R3 2.02608 0.00049 -0.00046 0.00075 0.00030 2.02637 R4 2.87551 0.00064 -0.00396 -0.00049 -0.00424 2.87127 R5 2.03152 -0.00095 -0.00218 0.00135 -0.00083 2.03069 R6 4.15740 -0.00559 0.00000 0.00000 0.00000 4.15740 R7 2.60810 -0.00073 -0.00406 0.01126 0.00718 2.61528 R8 2.87551 0.00064 -0.00396 -0.00049 -0.00424 2.87127 R9 2.03152 -0.00095 -0.00218 0.00135 -0.00083 2.03069 R10 4.15740 -0.00559 0.00000 0.00000 0.00000 4.15740 R11 2.02608 0.00049 -0.00046 0.00075 0.00030 2.02637 R12 2.04247 0.00073 0.00184 -0.00136 0.00048 2.04295 R13 2.04833 0.00044 0.00190 -0.00132 0.00058 2.04890 R14 2.95038 0.00329 -0.02963 0.06392 0.03439 2.98477 R15 5.17301 -0.00252 0.00731 -0.00725 -0.00020 5.17282 R16 2.04247 0.00073 0.00184 -0.00136 0.00048 2.04295 R17 2.04833 0.00044 0.00190 -0.00132 0.00058 2.04890 R18 5.17301 -0.00252 0.00731 -0.00725 -0.00020 5.17282 R19 2.56469 0.01368 0.03149 0.02339 0.05445 2.61914 R20 2.79717 0.00024 -0.00278 0.00708 0.00418 2.80135 R21 2.01709 -0.00021 -0.00052 -0.00324 -0.00364 2.01345 R22 2.79717 0.00024 -0.00278 0.00708 0.00418 2.80135 R23 2.01709 -0.00021 -0.00052 -0.00324 -0.00364 2.01345 R24 2.65938 -0.00399 -0.02981 0.00616 -0.02333 2.63606 R25 2.24786 0.00095 0.00297 0.00278 0.00575 2.25361 R26 2.65938 -0.00399 -0.02981 0.00617 -0.02333 2.63606 R27 2.24786 0.00095 0.00297 0.00278 0.00575 2.25361 A1 2.07747 -0.00057 -0.00333 -0.00153 -0.00474 2.07273 A2 2.08982 0.00007 0.00053 0.00457 0.00496 2.09477 A3 2.08233 0.00072 0.00868 0.00009 0.00860 2.09093 A4 2.07776 0.00015 0.00635 0.00513 0.01152 2.08929 A5 2.09529 -0.00215 -0.01080 -0.01209 -0.02291 2.07238 A6 1.71661 0.00028 0.00339 0.00683 0.01008 1.72669 A7 2.02527 0.00196 0.00779 0.00266 0.01051 2.03577 A8 1.65880 -0.00030 -0.01304 0.00578 -0.00733 1.65147 A9 1.72165 0.00020 0.00211 -0.00230 -0.00009 1.72156 A10 2.07776 0.00015 0.00635 0.00513 0.01152 2.08929 A11 2.09529 -0.00215 -0.01080 -0.01209 -0.02291 2.07238 A12 1.71661 0.00028 0.00339 0.00683 0.01008 1.72669 A13 2.02527 0.00196 0.00779 0.00266 0.01051 2.03577 A14 1.65880 -0.00030 -0.01304 0.00578 -0.00733 1.65147 A15 1.72165 0.00020 0.00211 -0.00230 -0.00009 1.72156 A16 2.07747 -0.00057 -0.00333 -0.00153 -0.00474 2.07273 A17 2.08233 0.00072 0.00868 0.00009 0.00860 2.09093 A18 2.08982 0.00007 0.00053 0.00457 0.00496 2.09477 A19 1.92612 -0.00020 0.00211 -0.00001 0.00210 1.92821 A20 1.87207 0.00003 -0.00837 0.01120 0.00257 1.87464 A21 1.95914 0.00067 0.00537 -0.00994 -0.00458 1.95456 A22 1.08844 -0.00022 0.01727 0.00250 0.01965 1.10809 A23 1.86566 0.00009 0.00095 0.00113 0.00220 1.86786 A24 1.93080 0.00014 0.00252 0.00782 0.01037 1.94117 A25 0.99756 -0.00007 -0.00877 0.00136 -0.00717 0.99039 A26 1.90663 -0.00077 -0.00330 -0.00975 -0.01292 1.89371 A27 2.59924 -0.00014 0.00343 0.01751 0.02081 2.62004 A28 1.77390 0.00091 -0.00131 -0.00797 -0.00926 1.76464 A29 1.95914 0.00067 0.00537 -0.00994 -0.00458 1.95456 A30 1.92612 -0.00020 0.00211 -0.00001 0.00210 1.92821 A31 1.87207 0.00003 -0.00837 0.01120 0.00257 1.87464 A32 1.08844 -0.00022 0.01727 0.00250 0.01965 1.10809 A33 1.93080 0.00014 0.00252 0.00782 0.01037 1.94117 A34 1.90663 -0.00077 -0.00330 -0.00975 -0.01292 1.89371 A35 1.77390 0.00091 -0.00131 -0.00796 -0.00926 1.76464 A36 1.86566 0.00009 0.00095 0.00113 0.00220 1.86786 A37 0.99756 -0.00007 -0.00877 0.00136 -0.00717 0.99039 A38 2.59924 -0.00014 0.00343 0.01750 0.02081 2.62004 A39 1.88419 -0.00036 -0.00450 -0.00161 -0.00602 1.87817 A40 1.70192 -0.00033 -0.05070 0.01190 -0.03855 1.66337 A41 1.56340 0.00136 0.03061 0.00134 0.03157 1.59497 A42 1.90362 -0.00490 -0.01639 -0.00399 -0.02014 1.88349 A43 2.23053 -0.00059 -0.02194 -0.01228 -0.03400 2.19653 A44 2.04156 0.00550 0.04960 0.01209 0.06155 2.10311 A45 1.88419 -0.00036 -0.00450 -0.00161 -0.00602 1.87817 A46 1.70192 -0.00033 -0.05070 0.01190 -0.03855 1.66337 A47 1.56340 0.00136 0.03061 0.00134 0.03157 1.59497 A48 1.90362 -0.00490 -0.01639 -0.00399 -0.02014 1.88349 A49 2.23053 -0.00059 -0.02194 -0.01228 -0.03400 2.19653 A50 2.04156 0.00550 0.04960 0.01209 0.06155 2.10311 A51 1.82689 0.00676 0.02187 0.00679 0.02823 1.85512 A52 2.31249 -0.00408 -0.01624 -0.00150 -0.01759 2.29491 A53 2.14367 -0.00265 -0.00569 -0.00512 -0.01066 2.13301 A54 1.82689 0.00676 0.02187 0.00679 0.02823 1.85512 A55 2.31249 -0.00408 -0.01624 -0.00150 -0.01759 2.29491 A56 2.14367 -0.00265 -0.00569 -0.00512 -0.01066 2.13301 A57 1.94339 -0.00365 -0.00541 -0.00219 -0.00757 1.93581 A58 1.41807 -0.00133 -0.01969 0.01033 -0.00928 1.40879 A59 1.41807 -0.00133 -0.01969 0.01033 -0.00928 1.40879 D1 -0.63744 0.00065 0.01631 -0.01417 0.00208 -0.63537 D2 2.95185 0.00025 0.00592 -0.00418 0.00161 2.95345 D3 1.11756 0.00050 0.00462 -0.00206 0.00251 1.12007 D4 2.78136 -0.00036 -0.01070 -0.02681 -0.03754 2.74382 D5 0.08747 -0.00076 -0.02109 -0.01681 -0.03801 0.04946 D6 -1.74682 -0.00051 -0.02239 -0.01470 -0.03711 -1.78393 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.86558 -0.00090 -0.02578 -0.01330 -0.03895 -2.90453 D9 2.86558 0.00090 0.02578 0.01330 0.03895 2.90453 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.75961 0.00032 -0.00352 0.01380 0.01033 2.76994 D12 -1.49730 0.00034 -0.00601 0.02147 0.01553 -1.48177 D13 0.59709 -0.00020 -0.01237 0.01082 -0.00140 0.59569 D14 2.19968 0.00047 -0.00971 0.00736 -0.00245 2.19723 D15 -0.81215 -0.00031 0.00197 0.00044 0.00239 -0.80977 D16 1.21412 -0.00029 -0.00051 0.00811 0.00759 1.22171 D17 -2.97468 -0.00083 -0.00687 -0.00253 -0.00934 -2.98402 D18 -1.37209 -0.00016 -0.00421 -0.00599 -0.01039 -1.38248 D19 0.97126 0.00015 -0.00103 0.00136 0.00046 0.97172 D20 2.99753 0.00017 -0.00352 0.00903 0.00567 3.00320 D21 -1.19127 -0.00037 -0.00988 -0.00161 -0.01126 -1.20252 D22 0.41132 0.00029 -0.00722 -0.00507 -0.01231 0.39901 D23 -0.97256 -0.00065 -0.00387 0.00100 -0.00280 -0.97537 D24 0.99795 -0.00621 -0.04166 0.00105 -0.04110 0.95685 D25 3.04284 -0.00048 0.00818 0.01416 0.02244 3.06528 D26 1.12831 -0.00051 0.00039 0.00884 0.00929 1.13760 D27 3.09882 -0.00608 -0.03740 0.00889 -0.02900 3.06982 D28 -1.13948 -0.00034 0.01244 0.02201 0.03454 -1.10494 D29 -3.10702 0.00147 0.00594 0.01241 0.01848 -3.08854 D30 -1.13651 -0.00409 -0.03184 0.01247 -0.01982 -1.15633 D31 0.90838 0.00165 0.01800 0.02558 0.04372 0.95210 D32 0.63744 -0.00065 -0.01631 0.01417 -0.00208 0.63537 D33 -2.78136 0.00036 0.01070 0.02681 0.03754 -2.74382 D34 -2.95185 -0.00025 -0.00592 0.00418 -0.00161 -2.95345 D35 -0.08747 0.00076 0.02109 0.01681 0.03801 -0.04946 D36 -1.11756 -0.00050 -0.00462 0.00206 -0.00251 -1.12007 D37 1.74682 0.00051 0.02239 0.01470 0.03711 1.78393 D38 -0.59709 0.00020 0.01237 -0.01082 0.00140 -0.59569 D39 -2.75961 -0.00032 0.00352 -0.01380 -0.01033 -2.76994 D40 1.49730 -0.00034 0.00601 -0.02147 -0.01553 1.48177 D41 -2.19968 -0.00047 0.00971 -0.00736 0.00245 -2.19723 D42 2.97468 0.00083 0.00687 0.00253 0.00934 2.98402 D43 0.81215 0.00031 -0.00197 -0.00044 -0.00239 0.80977 D44 -1.21412 0.00029 0.00051 -0.00811 -0.00759 -1.22171 D45 1.37209 0.00016 0.00421 0.00599 0.01039 1.38248 D46 1.19127 0.00037 0.00988 0.00161 0.01126 1.20252 D47 -0.97126 -0.00015 0.00103 -0.00136 -0.00046 -0.97172 D48 -2.99753 -0.00017 0.00352 -0.00903 -0.00567 -3.00320 D49 -0.41132 -0.00029 0.00722 0.00507 0.01231 -0.39901 D50 0.97256 0.00065 0.00387 -0.00100 0.00280 0.97537 D51 -0.99795 0.00621 0.04166 -0.00105 0.04110 -0.95685 D52 -3.04284 0.00048 -0.00818 -0.01416 -0.02244 -3.06528 D53 -1.12831 0.00051 -0.00039 -0.00884 -0.00929 -1.13760 D54 -3.09882 0.00608 0.03740 -0.00889 0.02900 -3.06982 D55 1.13948 0.00034 -0.01244 -0.02201 -0.03454 1.10494 D56 3.10702 -0.00147 -0.00594 -0.01241 -0.01848 3.08854 D57 1.13651 0.00409 0.03184 -0.01247 0.01982 1.15633 D58 -0.90838 -0.00165 -0.01800 -0.02558 -0.04372 -0.95210 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.15991 0.00033 0.00865 -0.00142 0.00712 2.16703 D61 -2.07417 0.00006 0.00929 -0.00134 0.00800 -2.06618 D62 1.12913 0.00011 0.01842 -0.00047 0.01778 1.14691 D63 -2.15991 -0.00033 -0.00865 0.00142 -0.00712 -2.16703 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04910 -0.00027 0.00064 0.00008 0.00088 2.04998 D66 -1.03078 -0.00022 0.00978 0.00095 0.01066 -1.02013 D67 2.07417 -0.00006 -0.00929 0.00134 -0.00800 2.06618 D68 -2.04910 0.00027 -0.00064 -0.00008 -0.00088 -2.04998 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.07988 0.00005 0.00914 0.00087 0.00978 -3.07010 D71 -1.12913 -0.00011 -0.01842 0.00047 -0.01778 -1.14691 D72 1.03078 0.00022 -0.00978 -0.00095 -0.01066 1.02013 D73 3.07988 -0.00005 -0.00914 -0.00087 -0.00978 3.07010 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.98009 0.00052 0.01763 0.01808 0.03559 -0.94449 D76 2.79591 0.00044 0.02867 0.02499 0.05357 2.84948 D77 -2.32915 0.00073 0.00713 0.00550 0.01217 -2.31698 D78 0.92549 0.00083 0.02492 0.01078 0.03550 0.96099 D79 0.98009 -0.00052 -0.01763 -0.01808 -0.03559 0.94449 D80 -0.92549 -0.00083 -0.02492 -0.01078 -0.03550 -0.96099 D81 -2.79591 -0.00044 -0.02867 -0.02499 -0.05357 -2.84948 D82 2.32915 -0.00073 -0.00713 -0.00550 -0.01217 2.31698 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.83118 -0.00263 -0.06541 0.01115 -0.05437 1.77680 D85 -1.81475 -0.00123 -0.02597 0.00606 -0.01976 -1.83452 D86 -1.83118 0.00263 0.06541 -0.01115 0.05437 -1.77680 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.63725 0.00141 0.03945 -0.00510 0.03461 2.67186 D89 1.81475 0.00123 0.02597 -0.00606 0.01976 1.83452 D90 -2.63725 -0.00141 -0.03945 0.00510 -0.03461 -2.67186 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.84306 0.00190 0.01100 -0.01135 0.00063 -1.84243 D93 1.31637 0.00048 -0.01450 -0.02239 -0.03597 1.28041 D94 0.11171 -0.00003 -0.01716 -0.00917 -0.02645 0.08526 D95 -3.01205 -0.00144 -0.04266 -0.02021 -0.06305 -3.07509 D96 2.81055 -0.00036 -0.00197 -0.02099 -0.02354 2.78701 D97 -0.31321 -0.00178 -0.02746 -0.03202 -0.06014 -0.37334 D98 0.53394 0.00065 -0.00253 -0.00650 -0.00934 0.52460 D99 -1.43146 0.00017 -0.01439 -0.00165 -0.01631 -1.44777 D100 2.24817 0.00133 -0.03949 0.00836 -0.03092 2.21725 D101 1.84306 -0.00190 -0.01100 0.01135 -0.00063 1.84243 D102 -1.31637 -0.00048 0.01450 0.02239 0.03597 -1.28041 D103 -0.11171 0.00003 0.01716 0.00917 0.02645 -0.08526 D104 3.01205 0.00144 0.04266 0.02021 0.06305 3.07509 D105 -2.81055 0.00036 0.00197 0.02099 0.02354 -2.78701 D106 0.31321 0.00178 0.02746 0.03202 0.06014 0.37334 D107 -0.53394 -0.00065 0.00253 0.00650 0.00934 -0.52460 D108 1.43146 -0.00017 0.01439 0.00165 0.01631 1.44777 D109 -2.24817 -0.00133 0.03949 -0.00836 0.03092 -2.21725 D110 -0.18795 0.00023 0.02881 0.01560 0.04456 -0.14339 D111 2.93800 0.00144 0.05140 0.02531 0.07682 3.01481 D112 0.18795 -0.00023 -0.02881 -0.01560 -0.04456 0.14339 D113 -2.93800 -0.00144 -0.05140 -0.02531 -0.07682 -3.01481 Item Value Threshold Converged? Maximum Force 0.013002 0.000450 NO RMS Force 0.002121 0.000300 NO Maximum Displacement 0.153758 0.001800 NO RMS Displacement 0.026010 0.001200 NO Predicted change in Energy=-1.341491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312548 -1.160936 -0.692779 2 6 0 -1.350455 0.051715 -1.358626 3 6 0 -1.350455 0.051715 1.358626 4 6 0 -1.312548 -1.160936 0.692779 5 6 0 -2.169874 1.197806 -0.789736 6 1 0 -1.820660 2.143143 -1.181049 7 1 0 -3.190006 1.069287 -1.133796 8 6 0 -2.169874 1.197806 0.789736 9 1 0 -1.820660 2.143143 1.181049 10 1 0 -3.190006 1.069287 1.133796 11 1 0 -1.174552 0.064843 2.418646 12 1 0 -1.174552 0.064843 -2.418646 13 6 0 0.581278 0.867404 -0.692995 14 6 0 0.581278 0.867404 0.692995 15 6 0 1.384174 -0.292314 -1.149013 16 6 0 1.384174 -0.292314 1.149013 17 8 0 1.735960 -1.000745 0.000000 18 8 0 1.704795 -0.651139 -2.240180 19 8 0 1.704795 -0.651139 2.240180 20 1 0 0.464339 1.723049 -1.317037 21 1 0 0.464339 1.723049 1.317037 22 1 0 -1.065870 -2.058141 -1.225715 23 1 0 -1.065870 -2.058141 1.225715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383948 0.000000 3 C 2.383322 2.717252 0.000000 4 C 1.385559 2.383322 1.383948 0.000000 5 C 2.511587 1.519410 2.569130 2.914879 0.000000 6 H 3.378391 2.150976 3.323419 3.832278 1.081083 7 H 2.948430 2.114225 3.260609 3.440221 1.084234 8 C 2.914879 2.569130 1.519410 2.511587 1.579471 9 H 3.832278 3.323419 2.150976 3.378391 2.213506 10 H 3.440221 3.260609 2.114225 2.948430 2.181091 11 H 3.347020 3.781388 1.074596 2.121366 3.545135 12 H 2.121366 1.074596 3.781388 3.347020 2.219824 13 C 2.775021 2.200000 2.933613 3.101791 2.772609 14 C 3.101791 2.933613 2.200000 2.775021 3.142689 15 C 2.869663 2.764143 3.726232 3.379204 3.870504 16 C 3.379204 3.726232 2.764143 2.869663 4.313985 17 O 3.130336 3.532632 3.532632 3.130336 4.551137 18 O 3.429096 3.256638 4.772835 4.238691 4.531605 19 O 4.238691 4.772835 3.256638 3.429096 5.254717 20 H 3.444473 2.467501 3.639506 3.938789 2.737336 21 H 3.938789 3.639506 2.467501 3.444473 3.413715 22 H 1.072310 2.133108 3.348328 2.132240 3.465559 23 H 2.132240 3.348328 2.133108 1.072310 3.985230 6 7 8 9 10 6 H 0.000000 7 H 1.740835 0.000000 8 C 2.213506 2.181091 0.000000 9 H 2.362099 2.895995 1.081083 0.000000 10 H 2.895995 2.267592 1.084234 1.740835 0.000000 11 H 4.206494 4.206044 2.219824 2.503683 2.592644 12 H 2.503683 2.592644 3.545135 4.206494 4.206044 13 C 2.763153 3.802320 3.142689 3.302856 4.195295 14 C 3.302856 4.195295 2.772609 2.763153 3.802320 15 C 4.025350 4.772558 4.313985 4.650979 5.290397 16 C 4.650979 5.290397 3.870504 4.025350 4.772558 17 O 4.891672 5.462203 4.551137 4.891672 5.462203 18 O 4.621537 5.305000 5.254717 5.651695 6.188914 19 O 5.651695 6.188914 4.531605 4.621537 5.305000 20 H 2.327271 3.716883 3.413715 3.411471 4.448396 21 H 3.411471 4.448396 2.737336 2.327271 3.716883 22 H 4.268782 3.781694 3.985230 4.900308 4.456462 23 H 4.900308 4.456462 3.465559 4.268782 3.781694 11 12 13 14 15 11 H 0.000000 12 H 4.837291 0.000000 13 C 3.661877 2.589384 0.000000 14 C 2.589384 3.661877 1.385989 0.000000 15 C 4.404864 2.878646 1.482411 2.320039 0.000000 16 C 2.878646 4.404864 2.320039 1.482411 2.298027 17 O 3.931463 3.931463 2.302935 2.302935 1.394940 18 O 5.523398 2.972393 2.441730 3.488807 1.192559 19 O 2.972393 5.523398 3.488807 2.441730 3.423183 20 H 4.403514 2.578594 1.065473 2.187700 2.221715 21 H 2.578594 4.403514 2.187700 1.065473 3.314995 22 H 4.219033 2.437614 3.399368 3.866957 3.021050 23 H 2.437614 4.219033 3.866957 3.399368 3.841900 16 17 18 19 20 16 C 0.000000 17 O 1.394940 0.000000 18 O 3.423183 2.267510 0.000000 19 O 1.192559 2.267510 4.480360 0.000000 20 H 3.314995 3.281868 2.833318 4.453009 0.000000 21 H 2.221715 3.281868 4.453009 2.833318 2.634074 22 H 3.841900 3.235848 3.268850 4.654961 4.080108 23 H 3.021050 3.235848 4.654961 3.268850 4.806717 21 22 23 21 H 0.000000 22 H 4.806717 0.000000 23 H 4.080108 2.451430 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443834 -0.830721 0.692779 2 6 0 -0.303648 -1.245374 1.358626 3 6 0 -0.303648 -1.245374 -1.358626 4 6 0 -1.443834 -0.830721 -0.692779 5 6 0 0.529282 -2.381684 0.789736 6 1 0 1.536394 -2.345105 1.181049 7 1 0 0.088660 -3.310682 1.133796 8 6 0 0.529282 -2.381684 -0.789736 9 1 0 1.536394 -2.345105 -1.181049 10 1 0 0.088660 -3.310682 -1.133796 11 1 0 -0.236252 -1.082365 -2.418646 12 1 0 -0.236252 -1.082365 2.418646 13 6 0 1.074428 0.335082 0.692995 14 6 0 1.074428 0.335082 -0.692995 15 6 0 0.223392 1.459950 1.149013 16 6 0 0.223392 1.459950 -1.149013 17 8 0 -0.339776 2.015349 0.000000 18 8 0 -0.017380 1.876581 2.240180 19 8 0 -0.017380 1.876581 -2.240180 20 1 0 1.850780 -0.043179 1.317037 21 1 0 1.850780 -0.043179 -1.317037 22 1 0 -2.219157 -0.316230 1.225715 23 1 0 -2.219157 -0.316230 -1.225715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2339344 0.8906156 0.6699147 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 823.2121673386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.610545378 A.U. after 13 cycles Convg = 0.9224D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000628627 0.001411358 0.000680693 2 6 0.007743053 0.002496262 0.003223223 3 6 0.007743053 0.002496262 -0.003223223 4 6 -0.000628627 0.001411358 -0.000680693 5 6 0.000770405 -0.000847514 0.007922969 6 1 -0.000133971 0.000483952 0.000664253 7 1 -0.000130042 -0.000441360 -0.000070093 8 6 0.000770405 -0.000847514 -0.007922969 9 1 -0.000133971 0.000483952 -0.000664253 10 1 -0.000130042 -0.000441360 0.000070093 11 1 -0.000435772 0.000185674 -0.000315218 12 1 -0.000435772 0.000185674 0.000315218 13 6 -0.006995495 -0.004650491 0.001057051 14 6 -0.006995495 -0.004650491 -0.001057051 15 6 0.000464336 -0.000645965 -0.000243680 16 6 0.000464336 -0.000645965 0.000243680 17 8 -0.001501944 0.001537757 0.000000000 18 8 -0.000467917 0.001065682 0.000704664 19 8 -0.000467917 0.001065682 -0.000704664 20 1 0.000213827 -0.000128435 -0.000811465 21 1 0.000213827 -0.000128435 0.000811465 22 1 0.000351174 0.000301956 -0.000040341 23 1 0.000351174 0.000301956 0.000040341 ------------------------------------------------------------------- Cartesian Forces: Max 0.007922969 RMS 0.002537925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008021933 RMS 0.001058455 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 9 11 DE= -1.01D-03 DEPred=-1.34D-03 R= 7.52D-01 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.6269D+00 6.2769D-01 Trust test= 7.52D-01 RLast= 2.09D-01 DXMaxT set to 9.67D-01 ITU= 1 -1 0 1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00736 0.00862 0.00941 0.01407 Eigenvalues --- 0.01411 0.01422 0.01464 0.01670 0.01673 Eigenvalues --- 0.01738 0.01906 0.02186 0.02260 0.02544 Eigenvalues --- 0.02630 0.02770 0.02897 0.03146 0.03610 Eigenvalues --- 0.03726 0.04240 0.04493 0.04660 0.04762 Eigenvalues --- 0.04921 0.05350 0.06282 0.06618 0.06756 Eigenvalues --- 0.08524 0.09825 0.10815 0.11347 0.11832 Eigenvalues --- 0.12967 0.14311 0.14742 0.15506 0.15583 Eigenvalues --- 0.17688 0.24040 0.24504 0.25262 0.26371 Eigenvalues --- 0.27504 0.29016 0.29117 0.29519 0.29855 Eigenvalues --- 0.31112 0.32070 0.34826 0.36098 0.40425 Eigenvalues --- 0.40828 0.41062 0.45965 0.60560 0.69448 Eigenvalues --- 1.033351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.33802297D-04 EMin= 2.43638091D-03 Quartic linear search produced a step of -0.24501. Iteration 1 RMS(Cart)= 0.00638819 RMS(Int)= 0.00005684 Iteration 2 RMS(Cart)= 0.00003709 RMS(Int)= 0.00004494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004494 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 5.33D-06 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61528 -0.00235 -0.00337 -0.00120 -0.00457 2.61071 R2 2.61833 -0.00239 0.00065 0.00383 0.00447 2.62279 R3 2.02637 -0.00015 -0.00025 0.00005 -0.00020 2.02617 R4 2.87127 -0.00062 -0.00053 0.00107 0.00057 2.87184 R5 2.03069 -0.00038 -0.00066 0.00032 -0.00034 2.03035 R6 4.15740 -0.00643 0.00000 0.00000 0.00000 4.15740 R7 2.61528 -0.00235 -0.00337 -0.00120 -0.00457 2.61071 R8 2.87127 -0.00062 -0.00053 0.00107 0.00057 2.87184 R9 2.03069 -0.00038 -0.00066 0.00032 -0.00034 2.03035 R10 4.15740 -0.00643 0.00000 0.00000 0.00000 4.15740 R11 2.02637 -0.00015 -0.00025 0.00005 -0.00020 2.02617 R12 2.04295 0.00014 0.00061 0.00054 0.00115 2.04410 R13 2.04890 0.00020 0.00061 0.00094 0.00155 2.05046 R14 2.98477 -0.00802 -0.02018 -0.02623 -0.04640 2.93836 R15 5.17282 -0.00195 0.00295 0.00231 0.00526 5.17808 R16 2.04295 0.00014 0.00061 0.00054 0.00115 2.04410 R17 2.04890 0.00020 0.00061 0.00094 0.00155 2.05046 R18 5.17282 -0.00195 0.00295 0.00230 0.00526 5.17808 R19 2.61914 -0.00285 -0.00085 -0.00536 -0.00626 2.61288 R20 2.80135 -0.00144 -0.00213 -0.00045 -0.00259 2.79876 R21 2.01345 0.00070 0.00068 -0.00067 0.00000 2.01345 R22 2.80135 -0.00144 -0.00213 -0.00045 -0.00259 2.79876 R23 2.01345 0.00070 0.00068 -0.00067 0.00000 2.01345 R24 2.63606 -0.00070 -0.00611 0.00784 0.00178 2.63783 R25 2.25361 -0.00109 -0.00023 -0.00041 -0.00064 2.25297 R26 2.63606 -0.00070 -0.00611 0.00784 0.00178 2.63783 R27 2.25361 -0.00109 -0.00023 -0.00041 -0.00064 2.25297 A1 2.07273 -0.00032 -0.00016 -0.00247 -0.00263 2.07010 A2 2.09477 -0.00007 -0.00101 0.00138 0.00036 2.09514 A3 2.09093 0.00036 0.00134 -0.00050 0.00083 2.09176 A4 2.08929 -0.00033 -0.00030 -0.00016 -0.00042 2.08886 A5 2.07238 0.00000 0.00133 0.00190 0.00323 2.07561 A6 1.72669 -0.00052 -0.00112 -0.00480 -0.00596 1.72073 A7 2.03577 0.00020 0.00052 -0.00308 -0.00257 2.03320 A8 1.65147 0.00083 -0.00338 0.00496 0.00159 1.65306 A9 1.72156 0.00000 0.00086 0.00297 0.00387 1.72543 A10 2.08929 -0.00033 -0.00030 -0.00016 -0.00042 2.08886 A11 2.07238 0.00000 0.00133 0.00190 0.00323 2.07561 A12 1.72669 -0.00052 -0.00112 -0.00480 -0.00596 1.72073 A13 2.03577 0.00020 0.00052 -0.00308 -0.00257 2.03320 A14 1.65147 0.00083 -0.00338 0.00496 0.00159 1.65306 A15 1.72156 0.00000 0.00086 0.00297 0.00387 1.72543 A16 2.07273 -0.00032 -0.00016 -0.00247 -0.00263 2.07010 A17 2.09093 0.00036 0.00134 -0.00050 0.00083 2.09176 A18 2.09477 -0.00007 -0.00101 0.00138 0.00036 2.09514 A19 1.92821 -0.00013 0.00032 0.00032 0.00066 1.92887 A20 1.87464 0.00038 -0.00395 -0.00564 -0.00969 1.86495 A21 1.95456 0.00045 0.00325 0.00315 0.00639 1.96096 A22 1.10809 -0.00096 0.00204 -0.00683 -0.00480 1.10328 A23 1.86786 0.00006 -0.00016 -0.00341 -0.00353 1.86433 A24 1.94117 -0.00057 -0.00154 -0.00112 -0.00268 1.93849 A25 0.99039 0.00034 -0.00172 0.00627 0.00460 0.99499 A26 1.89371 -0.00017 0.00186 0.00635 0.00826 1.90197 A27 2.62004 -0.00036 -0.00374 -0.00886 -0.01269 2.60736 A28 1.76464 0.00056 0.00175 0.00354 0.00528 1.76992 A29 1.95456 0.00045 0.00325 0.00315 0.00639 1.96096 A30 1.92821 -0.00013 0.00032 0.00032 0.00066 1.92887 A31 1.87464 0.00038 -0.00395 -0.00564 -0.00969 1.86495 A32 1.10809 -0.00096 0.00204 -0.00683 -0.00480 1.10328 A33 1.94117 -0.00057 -0.00154 -0.00112 -0.00268 1.93849 A34 1.89371 -0.00017 0.00186 0.00635 0.00826 1.90197 A35 1.76464 0.00056 0.00175 0.00354 0.00528 1.76992 A36 1.86786 0.00006 -0.00016 -0.00341 -0.00353 1.86433 A37 0.99039 0.00034 -0.00172 0.00627 0.00460 0.99499 A38 2.62004 -0.00036 -0.00374 -0.00886 -0.01269 2.60736 A39 1.87817 0.00008 -0.00031 -0.00041 -0.00072 1.87745 A40 1.66337 -0.00048 -0.01066 0.01498 0.00436 1.66773 A41 1.59497 0.00058 0.00441 -0.00953 -0.00514 1.58983 A42 1.88349 0.00054 -0.00157 0.00321 0.00168 1.88516 A43 2.19653 -0.00032 -0.00037 0.00513 0.00477 2.20131 A44 2.10311 -0.00037 0.00459 -0.01037 -0.00576 2.09735 A45 1.87817 0.00008 -0.00031 -0.00041 -0.00072 1.87745 A46 1.66337 -0.00048 -0.01066 0.01498 0.00436 1.66773 A47 1.59497 0.00058 0.00441 -0.00953 -0.00514 1.58983 A48 1.88349 0.00054 -0.00157 0.00321 0.00168 1.88516 A49 2.19653 -0.00032 -0.00037 0.00513 0.00477 2.20131 A50 2.10311 -0.00037 0.00459 -0.01037 -0.00576 2.09735 A51 1.85512 -0.00064 0.00176 -0.00344 -0.00175 1.85337 A52 2.29491 -0.00055 -0.00213 -0.00267 -0.00478 2.29012 A53 2.13301 0.00120 0.00035 0.00624 0.00661 2.13962 A54 1.85512 -0.00064 0.00176 -0.00344 -0.00175 1.85337 A55 2.29491 -0.00055 -0.00213 -0.00267 -0.00478 2.29012 A56 2.13301 0.00120 0.00035 0.00624 0.00661 2.13962 A57 1.93581 0.00018 -0.00029 -0.00096 -0.00124 1.93457 A58 1.40879 -0.00113 -0.00554 0.00506 -0.00047 1.40832 A59 1.40879 -0.00113 -0.00554 0.00506 -0.00047 1.40832 D1 -0.63537 -0.00019 0.00596 0.00200 0.00794 -0.62743 D2 2.95345 0.00008 0.00195 0.00606 0.00800 2.96145 D3 1.12007 0.00040 0.00122 0.00488 0.00607 1.12614 D4 2.74382 -0.00009 0.00495 0.00956 0.01451 2.75833 D5 0.04946 0.00017 0.00095 0.01363 0.01457 0.06403 D6 -1.78393 0.00049 0.00021 0.01245 0.01264 -1.77128 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.90453 0.00016 -0.00068 0.00729 0.00662 -2.89791 D9 2.90453 -0.00016 0.00068 -0.00728 -0.00662 2.89791 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.76994 -0.00011 -0.00393 0.00104 -0.00290 2.76704 D12 -1.48177 0.00012 -0.00619 -0.00609 -0.01225 -1.49402 D13 0.59569 0.00041 -0.00456 -0.00005 -0.00459 0.59110 D14 2.19723 0.00049 -0.00325 -0.00005 -0.00334 2.19389 D15 -0.80977 -0.00041 0.00020 -0.00172 -0.00153 -0.81130 D16 1.22171 -0.00018 -0.00206 -0.00885 -0.01088 1.21083 D17 -2.98402 0.00011 -0.00044 -0.00281 -0.00322 -2.98724 D18 -1.38248 0.00018 0.00087 -0.00281 -0.00197 -1.38445 D19 0.97172 0.00007 -0.00052 0.00370 0.00321 0.97494 D20 3.00320 0.00029 -0.00279 -0.00343 -0.00614 2.99706 D21 -1.20252 0.00058 -0.00116 0.00261 0.00151 -1.20101 D22 0.39901 0.00066 0.00015 0.00261 0.00277 0.40178 D23 -0.97537 -0.00058 -0.00085 -0.00530 -0.00613 -0.98149 D24 0.95685 -0.00017 -0.00645 0.00366 -0.00285 0.95400 D25 3.06528 -0.00051 -0.00225 -0.00671 -0.00894 3.05634 D26 1.13760 -0.00082 -0.00212 -0.00521 -0.00732 1.13028 D27 3.06982 -0.00041 -0.00773 0.00375 -0.00405 3.06577 D28 -1.10494 -0.00075 -0.00353 -0.00662 -0.01013 -1.11507 D29 -3.08854 -0.00044 -0.00217 -0.00680 -0.00894 -3.09749 D30 -1.15633 -0.00002 -0.00777 0.00216 -0.00567 -1.16200 D31 0.95210 -0.00036 -0.00357 -0.00821 -0.01175 0.94035 D32 0.63537 0.00019 -0.00596 -0.00200 -0.00794 0.62743 D33 -2.74382 0.00009 -0.00495 -0.00956 -0.01451 -2.75833 D34 -2.95345 -0.00008 -0.00195 -0.00606 -0.00800 -2.96145 D35 -0.04946 -0.00017 -0.00095 -0.01363 -0.01457 -0.06403 D36 -1.12007 -0.00040 -0.00122 -0.00488 -0.00607 -1.12614 D37 1.78393 -0.00049 -0.00021 -0.01245 -0.01264 1.77128 D38 -0.59569 -0.00041 0.00456 0.00005 0.00459 -0.59110 D39 -2.76994 0.00011 0.00393 -0.00104 0.00290 -2.76704 D40 1.48177 -0.00012 0.00619 0.00609 0.01225 1.49402 D41 -2.19723 -0.00049 0.00325 0.00005 0.00334 -2.19389 D42 2.98402 -0.00011 0.00044 0.00281 0.00322 2.98724 D43 0.80977 0.00041 -0.00020 0.00172 0.00153 0.81130 D44 -1.22171 0.00018 0.00206 0.00885 0.01088 -1.21083 D45 1.38248 -0.00018 -0.00087 0.00281 0.00197 1.38445 D46 1.20252 -0.00058 0.00116 -0.00261 -0.00151 1.20101 D47 -0.97172 -0.00007 0.00052 -0.00370 -0.00321 -0.97494 D48 -3.00320 -0.00029 0.00279 0.00343 0.00614 -2.99706 D49 -0.39901 -0.00066 -0.00015 -0.00261 -0.00277 -0.40178 D50 0.97537 0.00058 0.00085 0.00529 0.00613 0.98149 D51 -0.95685 0.00017 0.00645 -0.00366 0.00285 -0.95400 D52 -3.06528 0.00051 0.00225 0.00671 0.00894 -3.05634 D53 -1.13760 0.00082 0.00212 0.00521 0.00732 -1.13028 D54 -3.06982 0.00041 0.00773 -0.00375 0.00405 -3.06577 D55 1.10494 0.00075 0.00353 0.00662 0.01013 1.11507 D56 3.08854 0.00044 0.00217 0.00680 0.00894 3.09749 D57 1.15633 0.00002 0.00777 -0.00216 0.00567 1.16200 D58 -0.95210 0.00036 0.00357 0.00821 0.01175 -0.94035 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.16703 -0.00027 0.00169 0.00192 0.00360 2.17064 D61 -2.06618 -0.00062 0.00172 0.00100 0.00279 -2.06339 D62 1.14691 -0.00082 0.00295 -0.00600 -0.00309 1.14382 D63 -2.16703 0.00027 -0.00169 -0.00192 -0.00360 -2.17064 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04998 -0.00036 0.00004 -0.00092 -0.00081 2.04916 D66 -1.02013 -0.00055 0.00127 -0.00793 -0.00669 -1.02682 D67 2.06618 0.00062 -0.00172 -0.00100 -0.00279 2.06339 D68 -2.04998 0.00036 -0.00004 0.00092 0.00081 -2.04916 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.07010 -0.00019 0.00123 -0.00701 -0.00588 -3.07598 D71 -1.14691 0.00082 -0.00295 0.00601 0.00309 -1.14382 D72 1.02013 0.00055 -0.00127 0.00793 0.00669 1.02682 D73 3.07010 0.00019 -0.00123 0.00701 0.00588 3.07598 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.94449 0.00029 -0.00173 -0.00732 -0.00904 -0.95354 D76 2.84948 -0.00054 -0.00175 -0.00926 -0.01099 2.83849 D77 -2.31698 0.00095 -0.00015 0.01018 0.00981 -2.30717 D78 0.96099 0.00050 0.00119 -0.00565 -0.00450 0.95649 D79 0.94449 -0.00029 0.00173 0.00731 0.00904 0.95354 D80 -0.96099 -0.00050 -0.00119 0.00565 0.00450 -0.95649 D81 -2.84948 0.00054 0.00175 0.00926 0.01099 -2.83849 D82 2.31698 -0.00095 0.00015 -0.01018 -0.00981 2.30717 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.77680 -0.00030 -0.01262 0.01790 0.00527 1.78207 D85 -1.83452 -0.00068 -0.00546 0.01043 0.00501 -1.82951 D86 -1.77680 0.00030 0.01262 -0.01790 -0.00527 -1.78207 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.67186 -0.00039 0.00717 -0.00747 -0.00026 2.67161 D89 1.83452 0.00068 0.00546 -0.01043 -0.00501 1.82951 D90 -2.67186 0.00039 -0.00717 0.00747 0.00026 -2.67161 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.84243 0.00012 0.00421 -0.00072 0.00362 -1.83880 D93 1.28041 0.00016 0.00306 0.00662 0.00979 1.29020 D94 0.08526 0.00014 -0.00033 0.00523 0.00489 0.09014 D95 -3.07509 0.00019 -0.00147 0.01257 0.01106 -3.06404 D96 2.78701 -0.00023 0.00499 0.00293 0.00785 2.79486 D97 -0.37334 -0.00018 0.00384 0.01026 0.01402 -0.35932 D98 0.52460 0.00038 0.00128 0.00117 0.00241 0.52701 D99 -1.44777 -0.00008 -0.00171 0.00757 0.00586 -1.44192 D100 2.21725 0.00013 -0.00809 0.01194 0.00390 2.22115 D101 1.84243 -0.00012 -0.00421 0.00072 -0.00362 1.83880 D102 -1.28041 -0.00016 -0.00306 -0.00662 -0.00979 -1.29020 D103 -0.08526 -0.00014 0.00033 -0.00523 -0.00489 -0.09014 D104 3.07509 -0.00019 0.00147 -0.01257 -0.01106 3.06404 D105 -2.78701 0.00023 -0.00499 -0.00293 -0.00785 -2.79486 D106 0.37334 0.00018 -0.00384 -0.01026 -0.01402 0.35932 D107 -0.52460 -0.00038 -0.00128 -0.00117 -0.00241 -0.52701 D108 1.44777 0.00008 0.00171 -0.00757 -0.00586 1.44192 D109 -2.21725 -0.00013 0.00809 -0.01194 -0.00390 -2.22115 D110 -0.14339 -0.00023 0.00051 -0.00858 -0.00804 -0.15142 D111 3.01481 -0.00025 0.00157 -0.01497 -0.01341 3.00141 D112 0.14339 0.00023 -0.00051 0.00858 0.00804 0.15142 D113 -3.01481 0.00025 -0.00157 0.01497 0.01341 -3.00141 Item Value Threshold Converged? Maximum Force 0.007723 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.027898 0.001800 NO RMS Displacement 0.006399 0.001200 NO Predicted change in Energy=-2.715304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310542 -1.158227 -0.693961 2 6 0 -1.354083 0.053855 -1.355460 3 6 0 -1.354083 0.053855 1.355460 4 6 0 -1.310542 -1.158227 0.693961 5 6 0 -2.170771 1.197732 -0.777457 6 1 0 -1.823782 2.145608 -1.166287 7 1 0 -3.188543 1.067313 -1.130269 8 6 0 -2.170771 1.197732 0.777457 9 1 0 -1.823782 2.145608 1.166287 10 1 0 -3.188543 1.067313 1.130269 11 1 0 -1.186177 0.073098 2.416499 12 1 0 -1.186177 0.073098 -2.416499 13 6 0 0.581998 0.860409 -0.691338 14 6 0 0.581998 0.860409 0.691338 15 6 0 1.384235 -0.297246 -1.149297 16 6 0 1.384235 -0.297246 1.149297 17 8 0 1.731013 -1.009528 0.000000 18 8 0 1.709364 -0.644424 -2.242526 19 8 0 1.709364 -0.644424 2.242526 20 1 0 0.465303 1.713071 -1.319494 21 1 0 0.465303 1.713071 1.319494 22 1 0 -1.053907 -2.052080 -1.227611 23 1 0 -1.053907 -2.052080 1.227611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.381420 2.710919 0.000000 4 C 1.387922 2.381420 1.381527 0.000000 5 C 2.509483 1.519711 2.554363 2.907853 0.000000 6 H 3.376659 2.152170 3.309872 3.826129 1.081692 7 H 2.944534 2.107855 3.251337 3.436238 1.085056 8 C 2.907853 2.554363 1.519711 2.509483 1.554915 9 H 3.826129 3.309872 2.152170 3.376659 2.190208 10 H 3.436238 3.251337 2.107855 2.944534 2.166170 11 H 3.347625 3.775743 1.074415 2.121029 3.526413 12 H 2.121029 1.074415 3.775743 3.347625 2.218262 13 C 2.767058 2.199999 2.930583 3.094455 2.774697 14 C 3.094455 2.930583 2.199999 2.767058 3.138293 15 C 2.865387 2.768421 3.727661 3.376494 3.874440 16 C 3.376494 3.727661 2.768421 2.865387 4.311079 17 O 3.123260 3.533535 3.533535 3.123260 4.549764 18 O 3.432474 3.264840 4.776798 4.243440 4.538216 19 O 4.243440 4.776798 3.264840 3.432474 5.250646 20 H 3.433551 2.462612 3.635731 3.930901 2.740121 21 H 3.930901 3.635731 2.462612 3.433551 3.407589 22 H 1.072202 2.131059 3.346240 2.134777 3.465733 23 H 2.134777 3.346240 2.131059 1.072202 3.978563 6 7 8 9 10 6 H 0.000000 7 H 1.739710 0.000000 8 C 2.190208 2.166170 0.000000 9 H 2.332573 2.880879 1.081692 0.000000 10 H 2.880879 2.260539 1.085056 1.739710 0.000000 11 H 4.187862 4.192553 2.218262 2.502972 2.579209 12 H 2.502972 2.579209 3.526413 4.187862 4.192553 13 C 2.768590 3.801638 3.138293 3.300043 4.192618 14 C 3.300043 4.192618 2.774697 2.768590 3.801638 15 C 4.032269 4.772073 4.311079 4.649820 5.288548 16 C 4.649820 5.288548 3.874440 4.032269 4.772073 17 O 4.894045 5.458279 4.549764 4.894045 5.458279 18 O 4.628789 5.306284 5.250646 5.646892 6.188318 19 O 5.646892 6.188318 4.538216 4.628789 5.306284 20 H 2.334624 3.715293 3.407589 3.406773 4.446227 21 H 3.406773 4.446227 2.740121 2.334624 3.715293 22 H 4.268144 3.781106 3.978563 4.893264 4.454984 23 H 4.893264 4.454984 3.465733 4.268144 3.781106 11 12 13 14 15 11 H 0.000000 12 H 4.832999 0.000000 13 C 3.661278 2.592775 0.000000 14 C 2.592775 3.661278 1.382676 0.000000 15 C 4.411244 2.889632 1.481038 2.317689 0.000000 16 C 2.889632 4.411244 2.317689 1.481038 2.298593 17 O 3.939740 3.939740 2.301054 2.301054 1.395881 18 O 5.532225 2.988187 2.437552 3.484685 1.192221 19 O 2.988187 5.532225 3.484685 2.437552 3.425011 20 H 4.401653 2.572998 1.065473 2.187258 2.216930 21 H 2.572998 4.401653 2.187258 1.065473 3.313720 22 H 4.220594 2.438716 3.383248 3.852420 3.005014 23 H 2.438716 4.220594 3.852420 3.383248 3.830622 16 17 18 19 20 16 C 0.000000 17 O 1.395881 0.000000 18 O 3.425011 2.272156 0.000000 19 O 1.192221 2.272156 4.485052 0.000000 20 H 3.313720 3.279579 2.820897 4.448984 0.000000 21 H 2.216930 3.279579 4.448984 2.820897 2.638988 22 H 3.830622 3.217098 3.263007 4.653924 4.061134 23 H 3.005014 3.217098 4.653924 3.263007 4.792923 21 22 23 21 H 0.000000 22 H 4.792923 0.000000 23 H 4.061134 2.455222 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440618 -0.829324 0.693961 2 6 0 -0.302904 -1.249616 1.355460 3 6 0 -0.302904 -1.249616 -1.355460 4 6 0 -1.440618 -0.829324 -0.693961 5 6 0 0.528314 -2.382979 0.777457 6 1 0 1.537157 -2.349718 1.166287 7 1 0 0.086245 -3.308962 1.130269 8 6 0 0.528314 -2.382979 -0.777457 9 1 0 1.537157 -2.349718 -1.166287 10 1 0 0.086245 -3.308962 -1.130269 11 1 0 -0.232133 -1.096143 -2.416499 12 1 0 -0.232133 -1.096143 2.416499 13 6 0 1.068500 0.337265 0.691338 14 6 0 1.068500 0.337265 -0.691338 15 6 0 0.219677 1.461207 1.149297 16 6 0 0.219677 1.461207 -1.149297 17 8 0 -0.348489 2.013285 0.000000 18 8 0 -0.008453 1.878578 2.242526 19 8 0 -0.008453 1.878578 -2.242526 20 1 0 1.841940 -0.040150 1.319494 21 1 0 1.841940 -0.040150 -1.319494 22 1 0 -2.209434 -0.306106 1.227611 23 1 0 -2.209434 -0.306106 -1.227611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2372086 0.8906520 0.6697119 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 823.8295666899 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.610755905 A.U. after 12 cycles Convg = 0.8626D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000229748 0.000634957 0.001818860 2 6 0.007233592 0.002558373 0.002225468 3 6 0.007233592 0.002558373 -0.002225468 4 6 -0.000229748 0.000634957 -0.001818860 5 6 -0.000042425 -0.000574172 -0.002416395 6 1 0.000007575 -0.000137522 -0.000156164 7 1 -0.000015796 0.000059409 0.000117352 8 6 -0.000042425 -0.000574172 0.002416395 9 1 0.000007575 -0.000137522 0.000156164 10 1 -0.000015796 0.000059409 -0.000117352 11 1 -0.000110687 -0.000012512 -0.000286363 12 1 -0.000110687 -0.000012512 0.000286363 13 6 -0.006490277 -0.003028182 -0.000726135 14 6 -0.006490277 -0.003028182 0.000726135 15 6 0.000061262 0.000357575 0.000669925 16 6 0.000061262 0.000357575 -0.000669925 17 8 -0.000646481 0.000600020 0.000000000 18 8 -0.000048287 -0.000417388 0.000966497 19 8 -0.000048287 -0.000417388 -0.000966497 20 1 0.000033830 0.000179913 -0.000421970 21 1 0.000033830 0.000179913 0.000421970 22 1 -0.000075800 0.000079541 0.000001265 23 1 -0.000075800 0.000079541 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.007233592 RMS 0.001926455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005475129 RMS 0.000726838 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 10 9 11 12 DE= -2.11D-04 DEPred=-2.72D-04 R= 7.75D-01 SS= 1.41D+00 RLast= 9.90D-02 DXNew= 1.6269D+00 2.9689D-01 Trust test= 7.75D-01 RLast= 9.90D-02 DXMaxT set to 9.67D-01 ITU= 1 1 -1 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00244 0.00737 0.00834 0.00942 0.01411 Eigenvalues --- 0.01416 0.01419 0.01463 0.01598 0.01673 Eigenvalues --- 0.01852 0.01905 0.02184 0.02222 0.02566 Eigenvalues --- 0.02623 0.02761 0.02982 0.03144 0.03605 Eigenvalues --- 0.04081 0.04219 0.04490 0.04669 0.04743 Eigenvalues --- 0.04920 0.05439 0.06329 0.06628 0.06751 Eigenvalues --- 0.08521 0.09819 0.10784 0.11432 0.11822 Eigenvalues --- 0.12972 0.14305 0.15515 0.15531 0.17255 Eigenvalues --- 0.20143 0.24035 0.24831 0.26351 0.26526 Eigenvalues --- 0.27482 0.28906 0.29116 0.29554 0.29854 Eigenvalues --- 0.31229 0.31460 0.34808 0.36341 0.38887 Eigenvalues --- 0.40828 0.40934 0.45571 0.60544 0.69448 Eigenvalues --- 1.036161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-4.45422973D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79133 0.20867 Iteration 1 RMS(Cart)= 0.00311798 RMS(Int)= 0.00001302 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.22D-06 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61071 -0.00083 0.00095 -0.00251 -0.00156 2.60915 R2 2.62279 -0.00222 -0.00093 -0.00452 -0.00544 2.61735 R3 2.02617 -0.00009 0.00004 -0.00020 -0.00016 2.02601 R4 2.87184 -0.00041 -0.00012 -0.00193 -0.00205 2.86979 R5 2.03035 -0.00030 0.00007 -0.00095 -0.00088 2.02947 R6 4.15740 -0.00548 0.00000 0.00000 0.00000 4.15740 R7 2.61071 -0.00083 0.00095 -0.00251 -0.00156 2.60915 R8 2.87184 -0.00041 -0.00012 -0.00193 -0.00205 2.86979 R9 2.03035 -0.00030 0.00007 -0.00095 -0.00088 2.02947 R10 4.15740 -0.00548 0.00000 0.00000 0.00000 4.15740 R11 2.02617 -0.00009 0.00004 -0.00020 -0.00016 2.02601 R12 2.04410 -0.00006 -0.00024 0.00025 0.00001 2.04411 R13 2.05046 -0.00003 -0.00032 0.00026 -0.00007 2.05039 R14 2.93836 0.00153 0.00968 0.00164 0.01132 2.94968 R15 5.17808 -0.00182 -0.00110 0.00447 0.00337 5.18145 R16 2.04410 -0.00006 -0.00024 0.00025 0.00001 2.04411 R17 2.05046 -0.00003 -0.00032 0.00026 -0.00007 2.05039 R18 5.17808 -0.00182 -0.00110 0.00447 0.00337 5.18145 R19 2.61288 -0.00032 0.00131 -0.00490 -0.00359 2.60929 R20 2.79876 -0.00044 0.00054 -0.00170 -0.00116 2.79760 R21 2.01345 0.00080 0.00000 0.00097 0.00098 2.01443 R22 2.79876 -0.00044 0.00054 -0.00170 -0.00116 2.79760 R23 2.01345 0.00080 0.00000 0.00097 0.00098 2.01443 R24 2.63783 -0.00134 -0.00037 -0.00443 -0.00480 2.63303 R25 2.25297 -0.00078 0.00013 -0.00109 -0.00096 2.25201 R26 2.63783 -0.00134 -0.00037 -0.00443 -0.00480 2.63303 R27 2.25297 -0.00078 0.00013 -0.00109 -0.00096 2.25201 A1 2.07010 0.00035 0.00055 0.00123 0.00178 2.07188 A2 2.09514 -0.00020 -0.00008 -0.00135 -0.00142 2.09372 A3 2.09176 -0.00019 -0.00017 -0.00054 -0.00071 2.09104 A4 2.08886 -0.00010 0.00009 -0.00255 -0.00246 2.08640 A5 2.07561 0.00006 -0.00067 0.00219 0.00151 2.07712 A6 1.72073 -0.00063 0.00124 0.00119 0.00243 1.72316 A7 2.03320 -0.00007 0.00054 -0.00092 -0.00038 2.03282 A8 1.65306 0.00079 -0.00033 0.00074 0.00041 1.65347 A9 1.72543 0.00011 -0.00081 0.00088 0.00007 1.72550 A10 2.08886 -0.00010 0.00009 -0.00255 -0.00246 2.08640 A11 2.07561 0.00006 -0.00067 0.00219 0.00151 2.07712 A12 1.72073 -0.00063 0.00124 0.00119 0.00243 1.72316 A13 2.03320 -0.00007 0.00054 -0.00092 -0.00038 2.03282 A14 1.65306 0.00079 -0.00033 0.00074 0.00041 1.65347 A15 1.72543 0.00011 -0.00081 0.00088 0.00007 1.72550 A16 2.07010 0.00035 0.00055 0.00123 0.00178 2.07188 A17 2.09176 -0.00019 -0.00017 -0.00054 -0.00071 2.09104 A18 2.09514 -0.00020 -0.00008 -0.00135 -0.00142 2.09372 A19 1.92887 -0.00024 -0.00014 0.00128 0.00113 1.93001 A20 1.86495 0.00068 0.00202 0.00000 0.00204 1.86700 A21 1.96096 -0.00050 -0.00133 -0.00027 -0.00161 1.95935 A22 1.10328 -0.00079 0.00100 -0.00166 -0.00066 1.10262 A23 1.86433 -0.00014 0.00074 0.00021 0.00093 1.86526 A24 1.93849 0.00018 0.00056 -0.00061 -0.00004 1.93845 A25 0.99499 0.00026 -0.00096 0.00210 0.00113 0.99611 A26 1.90197 0.00006 -0.00172 -0.00058 -0.00231 1.89966 A27 2.60736 -0.00008 0.00265 0.00000 0.00266 2.61002 A28 1.76992 0.00005 -0.00110 0.00083 -0.00027 1.76965 A29 1.96096 -0.00050 -0.00133 -0.00027 -0.00161 1.95935 A30 1.92887 -0.00024 -0.00014 0.00128 0.00113 1.93001 A31 1.86495 0.00068 0.00202 0.00000 0.00204 1.86700 A32 1.10328 -0.00079 0.00100 -0.00166 -0.00066 1.10262 A33 1.93849 0.00018 0.00056 -0.00061 -0.00004 1.93845 A34 1.90197 0.00006 -0.00172 -0.00058 -0.00231 1.89966 A35 1.76992 0.00005 -0.00110 0.00083 -0.00027 1.76965 A36 1.86433 -0.00014 0.00074 0.00021 0.00093 1.86526 A37 0.99499 0.00026 -0.00096 0.00210 0.00113 0.99611 A38 2.60736 -0.00008 0.00265 0.00000 0.00266 2.61002 A39 1.87745 0.00028 0.00015 0.00046 0.00060 1.87806 A40 1.66773 -0.00053 -0.00091 -0.00519 -0.00611 1.66162 A41 1.58983 0.00043 0.00107 -0.00093 0.00014 1.58997 A42 1.88516 -0.00029 -0.00035 -0.00014 -0.00050 1.88467 A43 2.20131 0.00021 -0.00100 0.00478 0.00379 2.20510 A44 2.09735 -0.00004 0.00120 -0.00238 -0.00119 2.09616 A45 1.87745 0.00028 0.00015 0.00046 0.00060 1.87806 A46 1.66773 -0.00053 -0.00091 -0.00520 -0.00611 1.66162 A47 1.58983 0.00043 0.00107 -0.00092 0.00014 1.58997 A48 1.88516 -0.00029 -0.00035 -0.00014 -0.00050 1.88467 A49 2.20131 0.00021 -0.00100 0.00478 0.00379 2.20510 A50 2.09735 -0.00004 0.00120 -0.00238 -0.00119 2.09616 A51 1.85337 0.00026 0.00036 -0.00081 -0.00045 1.85292 A52 2.29012 0.00064 0.00100 0.00186 0.00286 2.29298 A53 2.13962 -0.00090 -0.00138 -0.00106 -0.00244 2.13718 A54 1.85337 0.00026 0.00036 -0.00081 -0.00045 1.85292 A55 2.29012 0.00064 0.00100 0.00186 0.00286 2.29298 A56 2.13962 -0.00090 -0.00138 -0.00106 -0.00244 2.13718 A57 1.93457 0.00004 0.00026 0.00039 0.00064 1.93521 A58 1.40832 -0.00079 0.00010 -0.00197 -0.00186 1.40646 A59 1.40832 -0.00079 0.00010 -0.00197 -0.00186 1.40646 D1 -0.62743 -0.00059 -0.00166 -0.00282 -0.00447 -0.63190 D2 2.96145 -0.00030 -0.00167 0.00056 -0.00111 2.96034 D3 1.12614 -0.00006 -0.00127 -0.00188 -0.00315 1.12299 D4 2.75833 -0.00039 -0.00303 0.00027 -0.00276 2.75558 D5 0.06403 -0.00010 -0.00304 0.00365 0.00061 0.06464 D6 -1.77128 0.00014 -0.00264 0.00121 -0.00144 -1.77272 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89791 0.00020 -0.00138 0.00320 0.00182 -2.89609 D9 2.89791 -0.00020 0.00138 -0.00320 -0.00182 2.89609 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.76704 -0.00004 0.00060 0.00205 0.00265 2.76969 D12 -1.49402 0.00006 0.00256 0.00295 0.00550 -1.48852 D13 0.59110 0.00028 0.00096 0.00208 0.00304 0.59413 D14 2.19389 0.00027 0.00070 0.00254 0.00325 2.19713 D15 -0.81130 -0.00029 0.00032 -0.00046 -0.00014 -0.81144 D16 1.21083 -0.00019 0.00227 0.00044 0.00271 1.21354 D17 -2.98724 0.00003 0.00067 -0.00043 0.00025 -2.98700 D18 -1.38445 0.00002 0.00041 0.00003 0.00045 -1.38400 D19 0.97494 0.00024 -0.00067 0.00075 0.00008 0.97502 D20 2.99706 0.00034 0.00128 0.00166 0.00293 2.99999 D21 -1.20101 0.00056 -0.00032 0.00079 0.00047 -1.20054 D22 0.40178 0.00055 -0.00058 0.00125 0.00068 0.40246 D23 -0.98149 0.00020 0.00128 0.00213 0.00341 -0.97808 D24 0.95400 -0.00026 0.00060 0.00013 0.00072 0.95472 D25 3.05634 -0.00029 0.00186 -0.00280 -0.00093 3.05541 D26 1.13028 0.00016 0.00153 -0.00010 0.00143 1.13171 D27 3.06577 -0.00029 0.00084 -0.00211 -0.00126 3.06451 D28 -1.11507 -0.00033 0.00211 -0.00503 -0.00292 -1.11799 D29 -3.09749 0.00028 0.00187 -0.00073 0.00114 -3.09635 D30 -1.16200 -0.00017 0.00118 -0.00273 -0.00155 -1.16355 D31 0.94035 -0.00021 0.00245 -0.00566 -0.00321 0.93714 D32 0.62743 0.00059 0.00166 0.00282 0.00447 0.63190 D33 -2.75833 0.00039 0.00303 -0.00027 0.00276 -2.75558 D34 -2.96145 0.00030 0.00167 -0.00056 0.00111 -2.96034 D35 -0.06403 0.00010 0.00304 -0.00365 -0.00061 -0.06464 D36 -1.12614 0.00006 0.00127 0.00188 0.00315 -1.12299 D37 1.77128 -0.00014 0.00264 -0.00121 0.00144 1.77272 D38 -0.59110 -0.00028 -0.00096 -0.00208 -0.00304 -0.59413 D39 -2.76704 0.00004 -0.00060 -0.00205 -0.00265 -2.76969 D40 1.49402 -0.00006 -0.00256 -0.00295 -0.00550 1.48852 D41 -2.19389 -0.00027 -0.00070 -0.00254 -0.00325 -2.19713 D42 2.98724 -0.00003 -0.00067 0.00043 -0.00025 2.98700 D43 0.81130 0.00029 -0.00032 0.00046 0.00014 0.81144 D44 -1.21083 0.00019 -0.00227 -0.00044 -0.00271 -1.21354 D45 1.38445 -0.00002 -0.00041 -0.00003 -0.00045 1.38400 D46 1.20101 -0.00056 0.00032 -0.00079 -0.00047 1.20054 D47 -0.97494 -0.00024 0.00067 -0.00075 -0.00008 -0.97502 D48 -2.99706 -0.00034 -0.00128 -0.00166 -0.00293 -2.99999 D49 -0.40178 -0.00055 0.00058 -0.00125 -0.00068 -0.40246 D50 0.98149 -0.00020 -0.00128 -0.00213 -0.00341 0.97808 D51 -0.95400 0.00026 -0.00060 -0.00013 -0.00072 -0.95472 D52 -3.05634 0.00029 -0.00186 0.00280 0.00093 -3.05541 D53 -1.13028 -0.00016 -0.00153 0.00010 -0.00143 -1.13171 D54 -3.06577 0.00029 -0.00084 0.00211 0.00126 -3.06451 D55 1.11507 0.00033 -0.00211 0.00503 0.00292 1.11799 D56 3.09749 -0.00028 -0.00187 0.00073 -0.00114 3.09635 D57 1.16200 0.00017 -0.00118 0.00273 0.00155 1.16355 D58 -0.94035 0.00021 -0.00245 0.00566 0.00321 -0.93714 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17064 -0.00055 -0.00075 0.00101 0.00025 2.17089 D61 -2.06339 -0.00058 -0.00058 0.00055 -0.00005 -2.06344 D62 1.14382 -0.00085 0.00064 -0.00151 -0.00087 1.14295 D63 -2.17064 0.00055 0.00075 -0.00101 -0.00025 -2.17089 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04916 -0.00003 0.00017 -0.00046 -0.00030 2.04886 D66 -1.02682 -0.00030 0.00140 -0.00252 -0.00112 -1.02794 D67 2.06339 0.00058 0.00058 -0.00055 0.00005 2.06344 D68 -2.04916 0.00003 -0.00017 0.00046 0.00030 -2.04886 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.07598 -0.00027 0.00123 -0.00206 -0.00082 -3.07680 D71 -1.14382 0.00085 -0.00064 0.00151 0.00087 -1.14295 D72 1.02682 0.00030 -0.00140 0.00252 0.00112 1.02794 D73 3.07598 0.00027 -0.00123 0.00206 0.00082 3.07680 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.95354 0.00050 0.00189 -0.00383 -0.00195 -0.95548 D76 2.83849 0.00007 0.00229 -0.00581 -0.00353 2.83496 D77 -2.30717 0.00042 -0.00205 -0.00076 -0.00277 -2.30994 D78 0.95649 -0.00011 0.00094 -0.00458 -0.00365 0.95285 D79 0.95354 -0.00050 -0.00189 0.00383 0.00195 0.95548 D80 -0.95649 0.00011 -0.00094 0.00458 0.00365 -0.95285 D81 -2.83849 -0.00007 -0.00229 0.00581 0.00353 -2.83496 D82 2.30717 -0.00042 0.00205 0.00076 0.00277 2.30994 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.78207 -0.00060 -0.00110 -0.00571 -0.00681 1.77526 D85 -1.82951 -0.00092 -0.00105 -0.00163 -0.00268 -1.83219 D86 -1.78207 0.00060 0.00110 0.00571 0.00681 -1.77526 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.67161 -0.00031 0.00005 0.00407 0.00413 2.67573 D89 1.82951 0.00092 0.00105 0.00163 0.00268 1.83219 D90 -2.67161 0.00031 -0.00005 -0.00407 -0.00413 -2.67573 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.83880 0.00009 -0.00076 0.00671 0.00595 -1.83285 D93 1.29020 -0.00008 -0.00204 0.00508 0.00303 1.29323 D94 0.09014 0.00012 -0.00102 0.00518 0.00416 0.09430 D95 -3.06404 -0.00005 -0.00231 0.00354 0.00124 -3.06280 D96 2.79486 -0.00008 -0.00164 0.01120 0.00955 2.80441 D97 -0.35932 -0.00026 -0.00293 0.00956 0.00663 -0.35269 D98 0.52701 0.00025 -0.00050 0.00069 0.00019 0.52720 D99 -1.44192 -0.00052 -0.00122 -0.00072 -0.00195 -1.44386 D100 2.22115 -0.00012 -0.00081 -0.00609 -0.00691 2.21424 D101 1.83880 -0.00009 0.00076 -0.00671 -0.00595 1.83285 D102 -1.29020 0.00008 0.00204 -0.00508 -0.00303 -1.29323 D103 -0.09014 -0.00012 0.00102 -0.00518 -0.00416 -0.09430 D104 3.06404 0.00005 0.00231 -0.00354 -0.00124 3.06280 D105 -2.79486 0.00008 0.00164 -0.01120 -0.00955 -2.80441 D106 0.35932 0.00026 0.00293 -0.00956 -0.00663 0.35269 D107 -0.52701 -0.00025 0.00050 -0.00069 -0.00019 -0.52720 D108 1.44192 0.00052 0.00122 0.00072 0.00195 1.44386 D109 -2.22115 0.00012 0.00081 0.00609 0.00691 -2.21424 D110 -0.15142 -0.00022 0.00168 -0.00879 -0.00712 -0.15854 D111 3.00141 -0.00008 0.00280 -0.00736 -0.00457 2.99684 D112 0.15142 0.00022 -0.00168 0.00879 0.00712 0.15854 D113 -3.00141 0.00008 -0.00280 0.00736 0.00457 -2.99684 Item Value Threshold Converged? Maximum Force 0.001786 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.025062 0.001800 NO RMS Displacement 0.003124 0.001200 NO Predicted change in Energy=-4.994545D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309727 -1.156266 -0.692521 2 6 0 -1.350426 0.054014 -1.355779 3 6 0 -1.350426 0.054014 1.355779 4 6 0 -1.309727 -1.156266 0.692521 5 6 0 -2.169677 1.195965 -0.780452 6 1 0 -1.825083 2.144738 -1.169240 7 1 0 -3.187928 1.063175 -1.130877 8 6 0 -2.169677 1.195965 0.780452 9 1 0 -1.825083 2.144738 1.169240 10 1 0 -3.187928 1.063175 1.130877 11 1 0 -1.181660 0.072716 2.416221 12 1 0 -1.181660 0.072716 -2.416221 13 6 0 0.583524 0.864629 -0.690388 14 6 0 0.583524 0.864629 0.690388 15 6 0 1.380187 -0.296436 -1.147457 16 6 0 1.380187 -0.296436 1.147457 17 8 0 1.717751 -1.011130 0.000000 18 8 0 1.706422 -0.647488 -2.238564 19 8 0 1.706422 -0.647488 2.238564 20 1 0 0.467524 1.715396 -1.322110 21 1 0 0.467524 1.715396 1.322110 22 1 0 -1.053429 -2.050535 -1.225465 23 1 0 -1.053429 -2.050535 1.225465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380704 0.000000 3 C 2.379488 2.711558 0.000000 4 C 1.385041 2.379488 1.380704 0.000000 5 C 2.506040 1.518626 2.557089 2.905538 0.000000 6 H 3.374831 2.152028 3.312424 3.824706 1.081699 7 H 2.940360 2.108412 3.252427 3.431959 1.085019 8 C 2.905538 2.557089 1.518626 2.506040 1.560903 9 H 3.824706 3.312424 2.152028 3.374831 2.195498 10 H 3.431959 3.252427 2.108412 2.940360 2.169711 11 H 3.345306 3.775820 1.073950 2.120835 3.529388 12 H 2.120835 1.073950 3.775820 3.345306 2.216666 13 C 2.769191 2.200001 2.929857 3.095295 2.774528 14 C 3.095295 2.929857 2.200001 2.769191 3.138991 15 C 2.860404 2.760881 3.720922 3.370528 3.868267 16 C 3.370528 3.720922 2.760881 2.860404 4.306463 17 O 3.109062 3.519429 3.519429 3.109062 4.537892 18 O 3.427281 3.258180 4.770297 4.236421 4.533051 19 O 4.236421 4.770297 3.258180 3.427281 5.247563 20 H 3.435323 2.462980 3.638163 3.932404 2.741903 21 H 3.932404 3.638163 2.462980 3.435323 3.412536 22 H 1.072117 2.129393 3.343674 2.131684 3.461764 23 H 2.131684 3.343674 2.129393 1.072117 3.976113 6 7 8 9 10 6 H 0.000000 7 H 1.740286 0.000000 8 C 2.195498 2.169711 0.000000 9 H 2.338480 2.884036 1.081699 0.000000 10 H 2.884036 2.261755 1.085019 1.740286 0.000000 11 H 4.190799 4.193808 2.216666 2.502445 2.580354 12 H 2.502445 2.580354 3.529388 4.190799 4.193808 13 C 2.769362 3.802275 3.138991 3.301255 4.192884 14 C 3.301255 4.192884 2.774528 2.769362 3.802275 15 C 4.029090 4.766182 4.306463 4.647599 5.282710 16 C 4.647599 5.282710 3.868267 4.029090 4.766182 17 O 4.886543 5.444934 4.537892 4.886543 5.444934 18 O 4.627257 5.301698 5.247563 5.646343 6.183378 19 O 5.646343 6.183378 4.533051 4.627257 5.301698 20 H 2.337467 3.718103 3.412536 3.412800 4.450266 21 H 3.412800 4.450266 2.741903 2.337467 3.718103 22 H 4.266020 3.776271 3.976113 4.891869 4.450127 23 H 4.891869 4.450127 3.461764 4.266020 3.776271 11 12 13 14 15 11 H 0.000000 12 H 4.832443 0.000000 13 C 3.659785 2.592586 0.000000 14 C 2.592586 3.659785 1.380776 0.000000 15 C 4.404445 2.882551 1.480425 2.315258 0.000000 16 C 2.882551 4.404445 2.315258 1.480425 2.294914 17 O 3.926759 3.926759 2.298169 2.298169 1.393339 18 O 5.525101 2.981824 2.438083 3.482264 1.191714 19 O 2.981824 5.525101 3.482264 2.438083 3.419767 20 H 4.403786 2.572020 1.065989 2.188015 2.216061 21 H 2.572020 4.403786 2.188015 1.065989 3.313485 22 H 4.217407 2.437732 3.385868 3.853348 3.000906 23 H 2.437732 4.217407 3.853348 3.385868 3.824933 16 17 18 19 20 16 C 0.000000 17 O 1.393339 0.000000 18 O 3.419767 2.267936 0.000000 19 O 1.191714 2.267936 4.477129 0.000000 20 H 3.313485 3.277955 2.820989 4.449325 0.000000 21 H 2.216061 3.277955 4.449325 2.820989 2.644220 22 H 3.824933 3.203368 3.257558 4.645946 4.062620 23 H 3.000906 3.203368 4.645946 3.257558 4.794338 21 22 23 21 H 0.000000 22 H 4.794338 0.000000 23 H 4.062620 2.450930 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438850 -0.826905 0.692521 2 6 0 -0.302312 -1.244893 1.355779 3 6 0 -0.302312 -1.244893 -1.355779 4 6 0 -1.438850 -0.826905 -0.692521 5 6 0 0.525320 -2.380785 0.780452 6 1 0 1.534291 -2.350930 1.169240 7 1 0 0.080069 -3.306107 1.130877 8 6 0 0.525320 -2.380785 -0.780452 9 1 0 1.534291 -2.350930 -1.169240 10 1 0 0.080069 -3.306107 -1.130877 11 1 0 -0.231655 -1.090493 -2.416221 12 1 0 -0.231655 -1.090493 2.416221 13 6 0 1.073617 0.337536 0.690388 14 6 0 1.073617 0.337536 -0.690388 15 6 0 0.220756 1.457970 1.147457 16 6 0 0.220756 1.457970 -1.147457 17 8 0 -0.352122 2.002531 0.000000 18 8 0 -0.010355 1.877796 2.238564 19 8 0 -0.010355 1.877796 -2.238564 20 1 0 1.845158 -0.039276 1.322110 21 1 0 1.845158 -0.039276 -1.322110 22 1 0 -2.207726 -0.303230 1.225465 23 1 0 -2.207726 -0.303230 -1.225465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387232 0.8931549 0.6717486 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 824.5783024875 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.610792229 A.U. after 11 cycles Convg = 0.6909D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000196575 -0.000252430 -0.000728287 2 6 0.006420698 0.003293978 0.002201661 3 6 0.006420698 0.003293978 -0.002201661 4 6 0.000196575 -0.000252430 0.000728287 5 6 -0.000142693 0.000066096 0.000329200 6 1 -0.000030981 -0.000094742 0.000013245 7 1 0.000061042 0.000010635 0.000083373 8 6 -0.000142693 0.000066096 -0.000329200 9 1 -0.000030981 -0.000094742 -0.000013245 10 1 0.000061042 0.000010635 -0.000083373 11 1 0.000068630 -0.000137726 0.000031144 12 1 0.000068630 -0.000137726 -0.000031144 13 6 -0.006689769 -0.002561554 -0.003095224 14 6 -0.006689769 -0.002561554 0.003095224 15 6 -0.000178306 0.000124458 0.000191920 16 6 -0.000178306 0.000124458 -0.000191920 17 8 0.000533517 -0.000575885 0.000000000 18 8 0.000050466 -0.000129997 -0.000590400 19 8 0.000050466 -0.000129997 0.000590400 20 1 0.000028818 0.000025887 0.000115905 21 1 0.000028818 0.000025887 -0.000115905 22 1 -0.000051238 -0.000056663 -0.000014258 23 1 -0.000051238 -0.000056663 0.000014258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689769 RMS 0.001860424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005339735 RMS 0.000647194 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 10 9 11 12 13 DE= -3.63D-05 DEPred=-4.99D-05 R= 7.27D-01 SS= 1.41D+00 RLast= 4.09D-02 DXNew= 1.6269D+00 1.2264D-01 Trust test= 7.27D-01 RLast= 4.09D-02 DXMaxT set to 9.67D-01 ITU= 1 1 1 -1 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00244 0.00736 0.00905 0.00941 0.01395 Eigenvalues --- 0.01411 0.01419 0.01463 0.01561 0.01672 Eigenvalues --- 0.01840 0.01905 0.02184 0.02185 0.02588 Eigenvalues --- 0.02624 0.02759 0.03005 0.03141 0.03603 Eigenvalues --- 0.04084 0.04205 0.04488 0.04711 0.04741 Eigenvalues --- 0.04920 0.05418 0.06337 0.06644 0.06748 Eigenvalues --- 0.08495 0.09807 0.10777 0.11447 0.11818 Eigenvalues --- 0.12960 0.14301 0.15497 0.15506 0.17414 Eigenvalues --- 0.21433 0.24035 0.24868 0.26345 0.26739 Eigenvalues --- 0.27472 0.28911 0.29115 0.29657 0.29853 Eigenvalues --- 0.31120 0.32697 0.34797 0.36420 0.40591 Eigenvalues --- 0.40828 0.41666 0.47116 0.60496 0.69448 Eigenvalues --- 1.054981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.51496359D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72670 0.22174 0.05157 Iteration 1 RMS(Cart)= 0.00097383 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.40D-06 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60915 -0.00003 0.00066 -0.00010 0.00056 2.60972 R2 2.61735 0.00010 0.00126 -0.00005 0.00121 2.61856 R3 2.02601 0.00004 0.00005 0.00000 0.00005 2.02606 R4 2.86979 0.00027 0.00053 -0.00046 0.00007 2.86985 R5 2.02947 0.00004 0.00026 -0.00016 0.00010 2.02957 R6 4.15740 -0.00534 0.00000 0.00000 0.00000 4.15740 R7 2.60915 -0.00003 0.00066 -0.00010 0.00056 2.60972 R8 2.86979 0.00027 0.00053 -0.00046 0.00007 2.86985 R9 2.02947 0.00004 0.00026 -0.00016 0.00010 2.02957 R10 4.15740 -0.00534 0.00000 0.00000 0.00000 4.15740 R11 2.02601 0.00004 0.00005 0.00000 0.00005 2.02606 R12 2.04411 -0.00010 -0.00006 -0.00020 -0.00027 2.04385 R13 2.05039 -0.00009 -0.00006 -0.00021 -0.00027 2.05011 R14 2.94968 -0.00045 -0.00070 -0.00056 -0.00126 2.94842 R15 5.18145 -0.00181 -0.00119 0.00363 0.00244 5.18388 R16 2.04411 -0.00010 -0.00006 -0.00020 -0.00027 2.04385 R17 2.05039 -0.00009 -0.00006 -0.00021 -0.00027 2.05011 R18 5.18145 -0.00181 -0.00119 0.00363 0.00244 5.18388 R19 2.60929 0.00120 0.00130 0.00010 0.00140 2.61069 R20 2.79760 0.00022 0.00045 0.00011 0.00056 2.79815 R21 2.01443 0.00037 -0.00027 0.00025 -0.00001 2.01441 R22 2.79760 0.00022 0.00045 0.00011 0.00056 2.79815 R23 2.01443 0.00037 -0.00027 0.00025 -0.00001 2.01441 R24 2.63303 0.00077 0.00122 0.00073 0.00195 2.63498 R25 2.25201 0.00059 0.00030 0.00013 0.00042 2.25243 R26 2.63303 0.00077 0.00122 0.00073 0.00195 2.63498 R27 2.25201 0.00059 0.00030 0.00013 0.00042 2.25243 A1 2.07188 -0.00013 -0.00035 -0.00008 -0.00043 2.07145 A2 2.09372 0.00009 0.00037 0.00014 0.00051 2.09422 A3 2.09104 0.00003 0.00015 0.00005 0.00020 2.09124 A4 2.08640 0.00004 0.00070 -0.00023 0.00046 2.08686 A5 2.07712 -0.00021 -0.00058 -0.00044 -0.00102 2.07610 A6 1.72316 -0.00049 -0.00036 -0.00031 -0.00067 1.72249 A7 2.03282 0.00011 0.00024 0.00052 0.00075 2.03358 A8 1.65347 0.00062 -0.00019 0.00081 0.00061 1.65408 A9 1.72550 0.00003 -0.00022 -0.00011 -0.00033 1.72517 A10 2.08640 0.00004 0.00070 -0.00023 0.00046 2.08686 A11 2.07712 -0.00021 -0.00058 -0.00044 -0.00102 2.07610 A12 1.72316 -0.00049 -0.00036 -0.00031 -0.00067 1.72249 A13 2.03282 0.00011 0.00024 0.00052 0.00075 2.03358 A14 1.65347 0.00062 -0.00019 0.00081 0.00061 1.65408 A15 1.72550 0.00003 -0.00022 -0.00011 -0.00033 1.72517 A16 2.07188 -0.00013 -0.00035 -0.00008 -0.00043 2.07145 A17 2.09104 0.00003 0.00015 0.00005 0.00020 2.09124 A18 2.09372 0.00009 0.00037 0.00014 0.00051 2.09422 A19 1.93001 -0.00029 -0.00034 -0.00004 -0.00039 1.92962 A20 1.86700 0.00057 -0.00006 0.00019 0.00014 1.86713 A21 1.95935 -0.00006 0.00011 0.00008 0.00019 1.95954 A22 1.10262 -0.00082 0.00043 -0.00080 -0.00037 1.10225 A23 1.86526 -0.00007 -0.00007 0.00021 0.00014 1.86540 A24 1.93845 -0.00006 0.00015 0.00016 0.00031 1.93876 A25 0.99611 0.00024 -0.00055 0.00079 0.00024 0.99636 A26 1.89966 -0.00006 0.00021 -0.00061 -0.00041 1.89925 A27 2.61002 -0.00015 -0.00007 0.00051 0.00044 2.61046 A28 1.76965 0.00023 -0.00020 0.00020 0.00000 1.76966 A29 1.95935 -0.00006 0.00011 0.00008 0.00019 1.95954 A30 1.93001 -0.00029 -0.00034 -0.00004 -0.00039 1.92962 A31 1.86700 0.00057 -0.00006 0.00019 0.00014 1.86713 A32 1.10262 -0.00082 0.00043 -0.00080 -0.00037 1.10225 A33 1.93845 -0.00006 0.00015 0.00016 0.00031 1.93876 A34 1.89966 -0.00006 0.00021 -0.00061 -0.00041 1.89925 A35 1.76965 0.00023 -0.00020 0.00020 0.00000 1.76966 A36 1.86526 -0.00007 -0.00007 0.00021 0.00014 1.86540 A37 0.99611 0.00024 -0.00055 0.00079 0.00024 0.99636 A38 2.61002 -0.00015 -0.00007 0.00051 0.00044 2.61046 A39 1.87806 0.00019 -0.00013 -0.00008 -0.00020 1.87786 A40 1.66162 -0.00041 0.00144 -0.00173 -0.00028 1.66134 A41 1.58997 0.00047 0.00023 0.00033 0.00055 1.59053 A42 1.88467 -0.00001 0.00005 0.00007 0.00012 1.88479 A43 2.20510 -0.00013 -0.00128 0.00078 -0.00051 2.20459 A44 2.09616 -0.00001 0.00062 -0.00028 0.00035 2.09651 A45 1.87806 0.00019 -0.00013 -0.00008 -0.00020 1.87786 A46 1.66162 -0.00041 0.00144 -0.00173 -0.00028 1.66134 A47 1.58997 0.00047 0.00023 0.00033 0.00055 1.59053 A48 1.88467 -0.00001 0.00005 0.00007 0.00012 1.88479 A49 2.20510 -0.00013 -0.00128 0.00078 -0.00051 2.20459 A50 2.09616 -0.00001 0.00062 -0.00028 0.00035 2.09651 A51 1.85292 0.00000 0.00021 0.00038 0.00060 1.85352 A52 2.29298 -0.00012 -0.00053 0.00010 -0.00043 2.29255 A53 2.13718 0.00012 0.00033 -0.00050 -0.00017 2.13701 A54 1.85292 0.00000 0.00021 0.00038 0.00060 1.85352 A55 2.29298 -0.00012 -0.00053 0.00010 -0.00043 2.29255 A56 2.13718 0.00012 0.00033 -0.00050 -0.00017 2.13701 A57 1.93521 0.00001 -0.00011 -0.00045 -0.00056 1.93466 A58 1.40646 -0.00068 0.00053 -0.00095 -0.00042 1.40604 A59 1.40646 -0.00068 0.00053 -0.00095 -0.00042 1.40604 D1 -0.63190 -0.00028 0.00081 -0.00036 0.00045 -0.63145 D2 2.96034 -0.00017 -0.00011 -0.00012 -0.00023 2.96011 D3 1.12299 0.00016 0.00055 0.00034 0.00089 1.12387 D4 2.75558 -0.00023 0.00000 -0.00084 -0.00084 2.75474 D5 0.06464 -0.00012 -0.00092 -0.00060 -0.00152 0.06312 D6 -1.77272 0.00021 -0.00026 -0.00014 -0.00040 -1.77312 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89609 0.00004 -0.00084 -0.00049 -0.00133 -2.89742 D9 2.89609 -0.00004 0.00084 0.00049 0.00133 2.89742 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.76969 -0.00005 -0.00057 0.00063 0.00005 2.76975 D12 -1.48852 0.00003 -0.00087 0.00097 0.00010 -1.48842 D13 0.59413 0.00029 -0.00059 0.00039 -0.00021 0.59393 D14 2.19713 0.00027 -0.00071 0.00027 -0.00044 2.19669 D15 -0.81144 -0.00024 0.00012 0.00015 0.00027 -0.81116 D16 1.21354 -0.00016 -0.00018 0.00050 0.00031 1.21385 D17 -2.98700 0.00010 0.00010 -0.00009 0.00001 -2.98698 D18 -1.38400 0.00008 -0.00002 -0.00020 -0.00022 -1.38422 D19 0.97502 0.00014 -0.00019 0.00056 0.00037 0.97538 D20 2.99999 0.00023 -0.00048 0.00090 0.00041 3.00040 D21 -1.20054 0.00048 -0.00021 0.00032 0.00011 -1.20043 D22 0.40246 0.00047 -0.00033 0.00020 -0.00012 0.40233 D23 -0.97808 -0.00031 -0.00062 -0.00027 -0.00088 -0.97897 D24 0.95472 -0.00043 -0.00005 -0.00086 -0.00091 0.95381 D25 3.05541 -0.00042 0.00072 -0.00123 -0.00051 3.05490 D26 1.13171 -0.00022 -0.00001 -0.00038 -0.00039 1.13131 D27 3.06451 -0.00034 0.00055 -0.00097 -0.00041 3.06409 D28 -1.11799 -0.00033 0.00132 -0.00134 -0.00002 -1.11801 D29 -3.09635 0.00003 0.00015 0.00031 0.00046 -3.09589 D30 -1.16355 -0.00009 0.00072 -0.00028 0.00044 -1.16311 D31 0.93714 -0.00008 0.00148 -0.00065 0.00083 0.93797 D32 0.63190 0.00028 -0.00081 0.00036 -0.00045 0.63145 D33 -2.75558 0.00023 0.00000 0.00084 0.00084 -2.75474 D34 -2.96034 0.00017 0.00011 0.00012 0.00023 -2.96011 D35 -0.06464 0.00012 0.00092 0.00060 0.00152 -0.06312 D36 -1.12299 -0.00016 -0.00055 -0.00034 -0.00089 -1.12387 D37 1.77272 -0.00021 0.00026 0.00014 0.00040 1.77312 D38 -0.59413 -0.00029 0.00059 -0.00039 0.00021 -0.59393 D39 -2.76969 0.00005 0.00057 -0.00063 -0.00005 -2.76975 D40 1.48852 -0.00003 0.00087 -0.00097 -0.00010 1.48842 D41 -2.19713 -0.00027 0.00071 -0.00027 0.00044 -2.19669 D42 2.98700 -0.00010 -0.00010 0.00009 -0.00001 2.98698 D43 0.81144 0.00024 -0.00012 -0.00015 -0.00027 0.81116 D44 -1.21354 0.00016 0.00018 -0.00050 -0.00031 -1.21385 D45 1.38400 -0.00008 0.00002 0.00020 0.00022 1.38422 D46 1.20054 -0.00048 0.00021 -0.00032 -0.00011 1.20043 D47 -0.97502 -0.00014 0.00019 -0.00056 -0.00037 -0.97538 D48 -2.99999 -0.00023 0.00048 -0.00090 -0.00041 -3.00040 D49 -0.40246 -0.00047 0.00033 -0.00020 0.00012 -0.40233 D50 0.97808 0.00031 0.00062 0.00027 0.00088 0.97897 D51 -0.95472 0.00043 0.00005 0.00086 0.00091 -0.95381 D52 -3.05541 0.00042 -0.00072 0.00123 0.00051 -3.05490 D53 -1.13171 0.00022 0.00001 0.00038 0.00039 -1.13131 D54 -3.06451 0.00034 -0.00055 0.00097 0.00041 -3.06409 D55 1.11799 0.00033 -0.00132 0.00134 0.00002 1.11801 D56 3.09635 -0.00003 -0.00015 -0.00031 -0.00046 3.09589 D57 1.16355 0.00009 -0.00072 0.00028 -0.00044 1.16311 D58 -0.93714 0.00008 -0.00148 0.00065 -0.00083 -0.93797 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17089 -0.00047 -0.00026 0.00013 -0.00013 2.17076 D61 -2.06344 -0.00063 -0.00013 0.00011 -0.00002 -2.06346 D62 1.14295 -0.00080 0.00040 -0.00079 -0.00039 1.14256 D63 -2.17089 0.00047 0.00026 -0.00013 0.00013 -2.17076 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04886 -0.00016 0.00012 -0.00002 0.00011 2.04896 D66 -1.02794 -0.00033 0.00065 -0.00092 -0.00026 -1.02820 D67 2.06344 0.00063 0.00013 -0.00011 0.00002 2.06346 D68 -2.04886 0.00016 -0.00012 0.00002 -0.00011 -2.04896 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.07680 -0.00017 0.00053 -0.00090 -0.00037 -3.07717 D71 -1.14295 0.00080 -0.00040 0.00079 0.00039 -1.14256 D72 1.02794 0.00033 -0.00065 0.00092 0.00026 1.02820 D73 3.07680 0.00017 -0.00053 0.00090 0.00037 3.07717 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.95548 0.00044 0.00100 -0.00062 0.00038 -0.95511 D76 2.83496 0.00002 0.00153 -0.00058 0.00094 2.83591 D77 -2.30994 0.00059 0.00025 0.00090 0.00116 -2.30878 D78 0.95285 0.00023 0.00123 -0.00066 0.00057 0.95342 D79 0.95548 -0.00044 -0.00100 0.00062 -0.00038 0.95511 D80 -0.95285 -0.00023 -0.00123 0.00066 -0.00057 -0.95342 D81 -2.83496 -0.00002 -0.00153 0.00058 -0.00094 -2.83591 D82 2.30994 -0.00059 -0.00025 -0.00090 -0.00116 2.30878 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.77526 -0.00039 0.00159 -0.00194 -0.00035 1.77491 D85 -1.83219 -0.00072 0.00047 -0.00078 -0.00031 -1.83250 D86 -1.77526 0.00039 -0.00159 0.00194 0.00035 -1.77491 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.67573 -0.00033 -0.00112 0.00116 0.00004 2.67577 D89 1.83219 0.00072 -0.00047 0.00078 0.00031 1.83250 D90 -2.67573 0.00033 0.00112 -0.00116 -0.00004 -2.67577 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.83285 -0.00004 -0.00181 -0.00076 -0.00257 -1.83542 D93 1.29323 0.00003 -0.00133 -0.00152 -0.00285 1.29038 D94 0.09430 0.00000 -0.00139 -0.00148 -0.00287 0.09143 D95 -3.06280 0.00007 -0.00091 -0.00224 -0.00315 -3.06595 D96 2.80441 -0.00034 -0.00302 -0.00008 -0.00310 2.80132 D97 -0.35269 -0.00028 -0.00254 -0.00085 -0.00338 -0.35607 D98 0.52720 0.00039 -0.00018 -0.00007 -0.00024 0.52696 D99 -1.44386 -0.00019 0.00023 -0.00049 -0.00026 -1.44412 D100 2.21424 0.00019 0.00169 -0.00190 -0.00021 2.21402 D101 1.83285 0.00004 0.00181 0.00076 0.00257 1.83542 D102 -1.29323 -0.00003 0.00133 0.00152 0.00285 -1.29038 D103 -0.09430 0.00000 0.00139 0.00148 0.00287 -0.09143 D104 3.06280 -0.00007 0.00091 0.00224 0.00315 3.06595 D105 -2.80441 0.00034 0.00302 0.00008 0.00310 -2.80132 D106 0.35269 0.00028 0.00254 0.00085 0.00338 0.35607 D107 -0.52720 -0.00039 0.00018 0.00007 0.00024 -0.52696 D108 1.44386 0.00019 -0.00023 0.00049 0.00026 1.44412 D109 -2.21424 -0.00019 -0.00169 0.00190 0.00021 -2.21402 D110 -0.15854 -0.00001 0.00236 0.00256 0.00492 -0.15363 D111 2.99684 -0.00006 0.00194 0.00323 0.00517 3.00201 D112 0.15854 0.00001 -0.00236 -0.00256 -0.00492 0.15363 D113 -2.99684 0.00006 -0.00194 -0.00323 -0.00517 -3.00201 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.006213 0.001800 NO RMS Displacement 0.000974 0.001200 YES Predicted change in Energy=-5.470158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308522 -1.156130 -0.692840 2 6 0 -1.350432 0.054653 -1.355724 3 6 0 -1.350432 0.054653 1.355724 4 6 0 -1.308522 -1.156130 0.692840 5 6 0 -2.170152 1.196173 -0.780118 6 1 0 -1.825951 2.144818 -1.169172 7 1 0 -3.188351 1.062946 -1.130079 8 6 0 -2.170152 1.196173 0.780118 9 1 0 -1.825951 2.144818 1.169172 10 1 0 -3.188351 1.062946 1.130079 11 1 0 -1.181347 0.072915 2.416178 12 1 0 -1.181347 0.072915 -2.416178 13 6 0 0.583834 0.864860 -0.690759 14 6 0 0.583834 0.864860 0.690759 15 6 0 1.379944 -0.296857 -1.148087 16 6 0 1.379944 -0.296857 1.148087 17 8 0 1.721039 -1.010876 0.000000 18 8 0 1.703358 -0.649190 -2.239865 19 8 0 1.703358 -0.649190 2.239865 20 1 0 0.468257 1.716002 -1.322041 21 1 0 0.468257 1.716002 1.322041 22 1 0 -1.052556 -2.050408 -1.225982 23 1 0 -1.052556 -2.050408 1.225982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381002 0.000000 3 C 2.379993 2.711449 0.000000 4 C 1.385680 2.379993 1.381002 0.000000 5 C 2.506661 1.518661 2.556723 2.906086 0.000000 6 H 3.375038 2.151677 3.312101 3.825059 1.081557 7 H 2.940958 2.108439 3.251741 3.432359 1.084874 8 C 2.906086 2.556723 1.518661 2.506661 1.560236 9 H 3.825059 3.312101 2.151677 3.375038 2.195025 10 H 3.432359 3.251741 2.108439 2.940958 2.168717 11 H 3.345552 3.775735 1.074005 2.120523 3.529271 12 H 2.120523 1.074005 3.775735 3.345552 2.217237 13 C 2.768648 2.200000 2.930174 3.095118 2.775282 14 C 3.095118 2.930174 2.200000 2.768648 3.139695 15 C 2.858924 2.760729 3.721234 3.369749 3.868814 16 C 3.369749 3.721234 2.760729 2.858924 4.307005 17 O 3.111167 3.522396 3.522396 3.111167 4.541037 18 O 3.423696 3.256184 4.769622 4.234285 4.532142 19 O 4.234285 4.769622 3.256184 3.423696 5.246879 20 H 3.435401 2.463503 3.638426 3.932662 2.743193 21 H 3.932662 3.638426 2.463503 3.435401 3.413283 22 H 1.072144 2.129987 3.344431 2.132400 3.462384 23 H 2.132400 3.344431 2.129987 1.072144 3.976650 6 7 8 9 10 6 H 0.000000 7 H 1.740146 0.000000 8 C 2.195025 2.168717 0.000000 9 H 2.338344 2.883251 1.081557 0.000000 10 H 2.883251 2.260159 1.084874 1.740146 0.000000 11 H 4.190828 4.193348 2.217237 2.502663 2.581139 12 H 2.502663 2.581139 3.529271 4.190828 4.193348 13 C 2.770241 3.802844 3.139695 3.302227 4.193336 14 C 3.302227 4.193336 2.775282 2.770241 3.802844 15 C 4.029887 4.766415 4.307005 4.648573 5.282843 16 C 4.648573 5.282843 3.868814 4.029887 4.766415 17 O 4.889428 5.447929 4.541037 4.889428 5.447929 18 O 4.626974 5.300175 5.246879 5.646595 6.181970 19 O 5.646595 6.181970 4.532142 4.626974 5.300175 20 H 2.338941 3.719424 3.413283 3.413711 4.450861 21 H 3.413711 4.450861 2.743193 2.338941 3.719424 22 H 4.266297 3.776743 3.976650 4.892323 4.450350 23 H 4.892323 4.450350 3.462384 4.266297 3.776743 11 12 13 14 15 11 H 0.000000 12 H 4.832356 0.000000 13 C 3.660068 2.592318 0.000000 14 C 2.592318 3.660068 1.381518 0.000000 15 C 4.404648 2.881839 1.480719 2.316190 0.000000 16 C 2.881839 4.404648 2.316190 1.480719 2.296174 17 O 3.928913 3.928913 2.299733 2.299733 1.394372 18 O 5.524644 2.978933 2.438321 3.483424 1.191937 19 O 2.978933 5.524644 3.483424 2.438321 3.421542 20 H 4.404000 2.572560 1.065982 2.188416 2.216537 21 H 2.572560 4.404000 2.188416 1.065982 3.314259 22 H 4.217869 2.437551 3.385709 3.853629 2.999677 23 H 2.437551 4.217869 3.853629 3.385709 3.824683 16 17 18 19 20 16 C 0.000000 17 O 1.394372 0.000000 18 O 3.421542 2.268948 0.000000 19 O 1.191937 2.268948 4.479729 0.000000 20 H 3.314259 3.279195 2.821703 4.450481 0.000000 21 H 2.216537 3.279195 4.450481 2.821703 2.644083 22 H 3.824683 3.205696 3.253680 4.644412 4.062997 23 H 2.999677 3.205696 4.644412 3.253680 4.794907 21 22 23 21 H 0.000000 22 H 4.794907 0.000000 23 H 4.062997 2.451964 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438659 -0.824860 0.692840 2 6 0 -0.302277 -1.244842 1.355724 3 6 0 -0.302277 -1.244842 -1.355724 4 6 0 -1.438659 -0.824860 -0.692840 5 6 0 0.524111 -2.381545 0.780118 6 1 0 1.532856 -2.352633 1.169172 7 1 0 0.077903 -3.306411 1.130079 8 6 0 0.524111 -2.381545 -0.780118 9 1 0 1.532856 -2.352633 -1.169172 10 1 0 0.077903 -3.306411 -1.130079 11 1 0 -0.231844 -1.090043 -2.416178 12 1 0 -0.231844 -1.090043 2.416178 13 6 0 1.074321 0.337182 0.690759 14 6 0 1.074321 0.337182 -0.690759 15 6 0 0.221344 1.457811 1.148087 16 6 0 0.221344 1.457811 -1.148087 17 8 0 -0.349456 2.005859 0.000000 18 8 0 -0.011615 1.875502 2.239865 19 8 0 -0.011615 1.875502 -2.239865 20 1 0 1.846121 -0.039812 1.322041 21 1 0 1.846121 -0.039812 -1.322041 22 1 0 -2.207331 -0.301033 1.225982 23 1 0 -2.207331 -0.301033 -1.225982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381481 0.8933076 0.6716013 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 824.4599396535 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.610797387 A.U. after 11 cycles Convg = 0.4481D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000022093 -0.000077951 -0.000028174 2 6 0.006646834 0.002979060 0.002223952 3 6 0.006646834 0.002979060 -0.002223952 4 6 -0.000022093 -0.000077951 0.000028174 5 6 -0.000032321 -0.000060010 0.000088969 6 1 -0.000013526 0.000007796 -0.000011671 7 1 -0.000008460 -0.000006728 -0.000024324 8 6 -0.000032321 -0.000060010 -0.000088969 9 1 -0.000013526 0.000007796 0.000011671 10 1 -0.000008460 -0.000006728 0.000024324 11 1 0.000008542 -0.000038122 0.000002788 12 1 0.000008542 -0.000038122 -0.000002788 13 6 -0.006650629 -0.002836580 -0.002369512 14 6 -0.006650629 -0.002836580 0.002369512 15 6 0.000119000 -0.000098970 0.000333346 16 6 0.000119000 -0.000098970 -0.000333346 17 8 -0.000159613 0.000249327 0.000000000 18 8 0.000000421 -0.000001527 -0.000092930 19 8 0.000000421 -0.000001527 0.000092930 20 1 0.000035801 0.000002078 0.000058986 21 1 0.000035801 0.000002078 -0.000058986 22 1 -0.000003761 0.000006289 -0.000010583 23 1 -0.000003761 0.000006289 0.000010583 ------------------------------------------------------------------- Cartesian Forces: Max 0.006650629 RMS 0.001834515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005332756 RMS 0.000635071 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 10 9 11 12 13 14 DE= -5.16D-06 DEPred=-5.47D-06 R= 9.43D-01 SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.6269D+00 4.9739D-02 Trust test= 9.43D-01 RLast= 1.66D-02 DXMaxT set to 9.67D-01 ITU= 1 1 1 1 -1 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00244 0.00736 0.00921 0.00941 0.01299 Eigenvalues --- 0.01411 0.01428 0.01463 0.01561 0.01672 Eigenvalues --- 0.01905 0.01927 0.02184 0.02191 0.02565 Eigenvalues --- 0.02624 0.02759 0.03019 0.03142 0.03603 Eigenvalues --- 0.04156 0.04407 0.04487 0.04534 0.04740 Eigenvalues --- 0.04919 0.05392 0.06208 0.06558 0.06749 Eigenvalues --- 0.08423 0.09808 0.10782 0.11479 0.11818 Eigenvalues --- 0.12962 0.14302 0.15507 0.15708 0.16883 Eigenvalues --- 0.21749 0.24035 0.25096 0.26348 0.27006 Eigenvalues --- 0.27475 0.28839 0.29115 0.29627 0.29853 Eigenvalues --- 0.31355 0.32942 0.34793 0.36453 0.40740 Eigenvalues --- 0.40828 0.42278 0.48437 0.60485 0.69448 Eigenvalues --- 1.039221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.95400257D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76308 0.15447 0.06846 0.01399 Iteration 1 RMS(Cart)= 0.00037379 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 6.08D-07 for atom 23. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60972 -0.00021 0.00006 0.00052 0.00058 2.61029 R2 2.61856 -0.00053 0.00010 0.00007 0.00017 2.61873 R3 2.02606 0.00000 0.00000 0.00000 0.00001 2.02606 R4 2.86985 0.00016 0.00015 -0.00008 0.00006 2.86992 R5 2.02957 0.00000 0.00005 -0.00002 0.00003 2.02960 R6 4.15740 -0.00533 0.00000 0.00000 0.00000 4.15740 R7 2.60972 -0.00021 0.00006 0.00052 0.00058 2.61029 R8 2.86985 0.00016 0.00015 -0.00008 0.00006 2.86992 R9 2.02957 0.00000 0.00005 -0.00002 0.00003 2.02960 R10 4.15740 -0.00533 0.00000 0.00000 0.00000 4.15740 R11 2.02606 0.00000 0.00000 0.00000 0.00001 2.02606 R12 2.04385 0.00001 0.00005 -0.00003 0.00001 2.04386 R13 2.05011 0.00002 0.00005 -0.00004 0.00001 2.05013 R14 2.94842 -0.00027 0.00002 -0.00025 -0.00024 2.94818 R15 5.18388 -0.00185 -0.00093 0.00211 0.00119 5.18507 R16 2.04385 0.00001 0.00005 -0.00003 0.00001 2.04386 R17 2.05011 0.00002 0.00005 -0.00004 0.00001 2.05013 R18 5.18388 -0.00185 -0.00093 0.00211 0.00119 5.18507 R19 2.61069 0.00058 0.00005 0.00034 0.00039 2.61108 R20 2.79815 -0.00009 0.00000 0.00011 0.00011 2.79827 R21 2.01441 0.00040 -0.00008 -0.00003 -0.00011 2.01431 R22 2.79815 -0.00009 0.00000 0.00011 0.00011 2.79827 R23 2.01441 0.00040 -0.00008 -0.00003 -0.00011 2.01431 R24 2.63498 -0.00004 -0.00009 -0.00073 -0.00082 2.63416 R25 2.25243 0.00009 -0.00001 0.00017 0.00015 2.25259 R26 2.63498 -0.00004 -0.00009 -0.00073 -0.00082 2.63416 R27 2.25243 0.00009 -0.00001 0.00017 0.00015 2.25259 A1 2.07145 -0.00004 -0.00001 -0.00011 -0.00011 2.07134 A2 2.09422 0.00001 -0.00001 0.00004 0.00003 2.09425 A3 2.09124 0.00000 0.00000 0.00014 0.00014 2.09138 A4 2.08686 0.00001 0.00010 -0.00033 -0.00023 2.08663 A5 2.07610 -0.00011 0.00007 -0.00035 -0.00028 2.07583 A6 1.72249 -0.00049 0.00004 0.00000 0.00004 1.72253 A7 2.03358 0.00004 -0.00011 0.00041 0.00030 2.03388 A8 1.65408 0.00063 -0.00020 0.00064 0.00044 1.65452 A9 1.72517 0.00004 0.00002 -0.00001 0.00001 1.72518 A10 2.08686 0.00001 0.00010 -0.00033 -0.00023 2.08663 A11 2.07610 -0.00011 0.00007 -0.00035 -0.00028 2.07583 A12 1.72249 -0.00049 0.00004 0.00000 0.00004 1.72253 A13 2.03358 0.00004 -0.00011 0.00041 0.00030 2.03388 A14 1.65408 0.00063 -0.00020 0.00064 0.00044 1.65452 A15 1.72517 0.00004 0.00002 -0.00001 0.00001 1.72518 A16 2.07145 -0.00004 -0.00001 -0.00011 -0.00011 2.07134 A17 2.09124 0.00000 0.00000 0.00014 0.00014 2.09138 A18 2.09422 0.00001 -0.00001 0.00004 0.00003 2.09425 A19 1.92962 -0.00025 -0.00001 -0.00005 -0.00006 1.92956 A20 1.86713 0.00056 -0.00007 -0.00017 -0.00023 1.86690 A21 1.95954 -0.00015 0.00000 0.00008 0.00007 1.95961 A22 1.10225 -0.00080 0.00021 -0.00049 -0.00028 1.10197 A23 1.86540 -0.00010 -0.00006 0.00004 -0.00002 1.86538 A24 1.93876 -0.00005 -0.00003 0.00004 0.00001 1.93877 A25 0.99636 0.00026 -0.00022 0.00055 0.00033 0.99669 A26 1.89925 0.00002 0.00017 0.00005 0.00022 1.89948 A27 2.61046 -0.00017 -0.00015 0.00009 -0.00006 2.61041 A28 1.76966 0.00018 -0.00005 -0.00006 -0.00012 1.76954 A29 1.95954 -0.00015 0.00000 0.00008 0.00007 1.95961 A30 1.92962 -0.00025 -0.00001 -0.00005 -0.00006 1.92956 A31 1.86713 0.00056 -0.00007 -0.00017 -0.00023 1.86690 A32 1.10225 -0.00080 0.00021 -0.00049 -0.00028 1.10197 A33 1.93876 -0.00005 -0.00003 0.00004 0.00001 1.93877 A34 1.89925 0.00002 0.00017 0.00005 0.00022 1.89948 A35 1.76966 0.00018 -0.00005 -0.00006 -0.00012 1.76954 A36 1.86540 -0.00010 -0.00006 0.00004 -0.00002 1.86538 A37 0.99636 0.00026 -0.00022 0.00055 0.00033 0.99669 A38 2.61046 -0.00017 -0.00015 0.00009 -0.00006 2.61041 A39 1.87786 0.00022 0.00001 -0.00003 -0.00002 1.87783 A40 1.66134 -0.00038 0.00051 0.00016 0.00067 1.66201 A41 1.59053 0.00045 -0.00007 0.00021 0.00014 1.59066 A42 1.88479 -0.00005 -0.00001 -0.00024 -0.00025 1.88454 A43 2.20459 -0.00007 -0.00026 -0.00011 -0.00037 2.20422 A44 2.09651 -0.00004 0.00010 0.00021 0.00030 2.09681 A45 1.87786 0.00022 0.00001 -0.00003 -0.00002 1.87783 A46 1.66134 -0.00038 0.00051 0.00016 0.00067 1.66201 A47 1.59053 0.00045 -0.00007 0.00021 0.00014 1.59066 A48 1.88479 -0.00005 -0.00001 -0.00024 -0.00025 1.88454 A49 2.20459 -0.00007 -0.00026 -0.00011 -0.00037 2.20422 A50 2.09651 -0.00004 0.00010 0.00021 0.00030 2.09681 A51 1.85352 -0.00006 -0.00008 0.00012 0.00004 1.85356 A52 2.29255 -0.00001 -0.00007 -0.00016 -0.00023 2.29232 A53 2.13701 0.00007 0.00015 0.00004 0.00019 2.13720 A54 1.85352 -0.00006 -0.00008 0.00012 0.00004 1.85356 A55 2.29255 -0.00001 -0.00007 -0.00016 -0.00023 2.29232 A56 2.13701 0.00007 0.00015 0.00004 0.00019 2.13720 A57 1.93466 0.00021 0.00010 0.00023 0.00033 1.93499 A58 1.40604 -0.00067 0.00026 -0.00028 -0.00002 1.40602 A59 1.40604 -0.00067 0.00026 -0.00028 -0.00002 1.40602 D1 -0.63145 -0.00036 0.00015 -0.00059 -0.00044 -0.63189 D2 2.96011 -0.00020 0.00003 -0.00004 0.00000 2.96011 D3 1.12387 0.00009 -0.00004 0.00009 0.00005 1.12392 D4 2.75474 -0.00024 0.00022 -0.00093 -0.00071 2.75403 D5 0.06312 -0.00008 0.00011 -0.00038 -0.00028 0.06284 D6 -1.77312 0.00020 0.00004 -0.00026 -0.00022 -1.77334 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89742 0.00012 0.00007 -0.00033 -0.00026 -2.89768 D9 2.89742 -0.00012 -0.00007 0.00033 0.00026 2.89768 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.76975 -0.00005 -0.00019 0.00067 0.00048 2.77023 D12 -1.48842 0.00002 -0.00030 0.00060 0.00029 -1.48813 D13 0.59393 0.00031 -0.00014 0.00060 0.00046 0.59439 D14 2.19669 0.00028 -0.00012 0.00030 0.00018 2.19688 D15 -0.81116 -0.00025 -0.00003 -0.00005 -0.00008 -0.81124 D16 1.21385 -0.00018 -0.00015 -0.00012 -0.00027 1.21358 D17 -2.98698 0.00011 0.00002 -0.00012 -0.00010 -2.98708 D18 -1.38422 0.00008 0.00004 -0.00042 -0.00038 -1.38460 D19 0.97538 0.00014 -0.00014 0.00036 0.00022 0.97560 D20 3.00040 0.00021 -0.00025 0.00029 0.00003 3.00043 D21 -1.20043 0.00050 -0.00009 0.00029 0.00020 -1.20023 D22 0.40233 0.00047 -0.00007 -0.00002 -0.00008 0.40225 D23 -0.97897 -0.00020 0.00001 -0.00013 -0.00012 -0.97909 D24 0.95381 -0.00035 0.00020 -0.00033 -0.00014 0.95367 D25 3.05490 -0.00037 0.00032 -0.00009 0.00023 3.05513 D26 1.13131 -0.00014 0.00008 -0.00032 -0.00025 1.13107 D27 3.06409 -0.00029 0.00026 -0.00053 -0.00027 3.06383 D28 -1.11801 -0.00031 0.00039 -0.00028 0.00010 -1.11790 D29 -3.09589 0.00004 -0.00008 0.00024 0.00016 -3.09573 D30 -1.16311 -0.00011 0.00010 0.00003 0.00014 -1.16297 D31 0.93797 -0.00013 0.00023 0.00028 0.00051 0.93848 D32 0.63145 0.00036 -0.00015 0.00059 0.00044 0.63189 D33 -2.75474 0.00024 -0.00022 0.00093 0.00071 -2.75403 D34 -2.96011 0.00020 -0.00003 0.00004 0.00000 -2.96011 D35 -0.06312 0.00008 -0.00011 0.00038 0.00028 -0.06284 D36 -1.12387 -0.00009 0.00004 -0.00009 -0.00005 -1.12392 D37 1.77312 -0.00020 -0.00004 0.00026 0.00022 1.77334 D38 -0.59393 -0.00031 0.00014 -0.00060 -0.00046 -0.59439 D39 -2.76975 0.00005 0.00019 -0.00067 -0.00048 -2.77023 D40 1.48842 -0.00002 0.00030 -0.00060 -0.00029 1.48813 D41 -2.19669 -0.00028 0.00012 -0.00030 -0.00018 -2.19688 D42 2.98698 -0.00011 -0.00002 0.00012 0.00010 2.98708 D43 0.81116 0.00025 0.00003 0.00005 0.00008 0.81124 D44 -1.21385 0.00018 0.00015 0.00012 0.00027 -1.21358 D45 1.38422 -0.00008 -0.00004 0.00042 0.00038 1.38460 D46 1.20043 -0.00050 0.00009 -0.00029 -0.00020 1.20023 D47 -0.97538 -0.00014 0.00014 -0.00036 -0.00022 -0.97560 D48 -3.00040 -0.00021 0.00025 -0.00029 -0.00003 -3.00043 D49 -0.40233 -0.00047 0.00007 0.00002 0.00008 -0.40225 D50 0.97897 0.00020 -0.00001 0.00013 0.00012 0.97909 D51 -0.95381 0.00035 -0.00020 0.00033 0.00014 -0.95367 D52 -3.05490 0.00037 -0.00032 0.00009 -0.00023 -3.05513 D53 -1.13131 0.00014 -0.00008 0.00032 0.00025 -1.13107 D54 -3.06409 0.00029 -0.00026 0.00053 0.00027 -3.06383 D55 1.11801 0.00031 -0.00039 0.00028 -0.00010 1.11790 D56 3.09589 -0.00004 0.00008 -0.00024 -0.00016 3.09573 D57 1.16311 0.00011 -0.00010 -0.00003 -0.00014 1.16297 D58 -0.93797 0.00013 -0.00023 -0.00028 -0.00051 -0.93848 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17076 -0.00048 -0.00004 0.00002 -0.00002 2.17074 D61 -2.06346 -0.00061 -0.00003 0.00012 0.00010 -2.06336 D62 1.14256 -0.00081 0.00021 -0.00055 -0.00034 1.14222 D63 -2.17076 0.00048 0.00004 -0.00002 0.00002 -2.17074 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04896 -0.00013 0.00001 0.00011 0.00012 2.04908 D66 -1.02820 -0.00033 0.00025 -0.00057 -0.00032 -1.02852 D67 2.06346 0.00061 0.00003 -0.00012 -0.00010 2.06336 D68 -2.04896 0.00013 -0.00001 -0.00011 -0.00012 -2.04908 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.07717 -0.00020 0.00024 -0.00067 -0.00044 -3.07760 D71 -1.14256 0.00081 -0.00021 0.00055 0.00034 -1.14222 D72 1.02820 0.00033 -0.00025 0.00057 0.00032 1.02852 D73 3.07717 0.00020 -0.00024 0.00067 0.00044 3.07760 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.95511 0.00045 0.00020 0.00005 0.00025 -0.95486 D76 2.83591 0.00001 0.00022 0.00023 0.00046 2.83636 D77 -2.30878 0.00058 -0.00018 0.00140 0.00121 -2.30756 D78 0.95342 0.00017 0.00023 0.00015 0.00037 0.95379 D79 0.95511 -0.00045 -0.00020 -0.00005 -0.00025 0.95486 D80 -0.95342 -0.00017 -0.00023 -0.00015 -0.00037 -0.95379 D81 -2.83591 -0.00001 -0.00022 -0.00023 -0.00046 -2.83636 D82 2.30878 -0.00058 0.00018 -0.00140 -0.00121 2.30756 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.77491 -0.00037 0.00057 0.00007 0.00064 1.77556 D85 -1.83250 -0.00075 0.00022 -0.00020 0.00003 -1.83247 D86 -1.77491 0.00037 -0.00057 -0.00007 -0.00064 -1.77556 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.67577 -0.00039 -0.00035 -0.00027 -0.00062 2.67516 D89 1.83250 0.00075 -0.00022 0.00020 -0.00003 1.83247 D90 -2.67577 0.00039 0.00035 0.00027 0.00062 -2.67516 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.83542 -0.00002 0.00007 0.00002 0.00009 -1.83533 D93 1.29038 0.00002 0.00029 -0.00012 0.00017 1.29055 D94 0.09143 0.00005 0.00027 0.00000 0.00027 0.09170 D95 -3.06595 0.00010 0.00049 -0.00014 0.00035 -3.06560 D96 2.80132 -0.00032 -0.00016 -0.00034 -0.00050 2.80081 D97 -0.35607 -0.00027 0.00006 -0.00048 -0.00042 -0.35649 D98 0.52696 0.00036 0.00001 -0.00018 -0.00017 0.52679 D99 -1.44412 -0.00025 0.00014 -0.00027 -0.00013 -1.44425 D100 2.21402 0.00018 0.00057 0.00015 0.00071 2.21474 D101 1.83542 0.00002 -0.00007 -0.00002 -0.00009 1.83533 D102 -1.29038 -0.00002 -0.00029 0.00011 -0.00017 -1.29055 D103 -0.09143 -0.00005 -0.00027 0.00000 -0.00027 -0.09170 D104 3.06595 -0.00010 -0.00049 0.00014 -0.00035 3.06560 D105 -2.80132 0.00032 0.00016 0.00034 0.00050 -2.80081 D106 0.35607 0.00027 -0.00006 0.00048 0.00042 0.35649 D107 -0.52696 -0.00036 -0.00001 0.00018 0.00017 -0.52679 D108 1.44412 0.00025 -0.00014 0.00027 0.00013 1.44425 D109 -2.21402 -0.00018 -0.00057 -0.00015 -0.00071 -2.21474 D110 -0.15363 -0.00011 -0.00047 -0.00004 -0.00050 -0.15413 D111 3.00201 -0.00015 -0.00066 0.00009 -0.00057 3.00144 D112 0.15363 0.00011 0.00047 0.00004 0.00050 0.15413 D113 -3.00201 0.00015 0.00066 -0.00009 0.00057 -3.00144 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002088 0.001800 NO RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-6.633105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308910 -1.156190 -0.692886 2 6 0 -1.350512 0.054948 -1.355779 3 6 0 -1.350512 0.054948 1.355779 4 6 0 -1.308910 -1.156190 0.692886 5 6 0 -2.170500 1.196262 -0.780055 6 1 0 -1.826506 2.144985 -1.169119 7 1 0 -3.188582 1.062703 -1.130248 8 6 0 -2.170500 1.196262 0.780055 9 1 0 -1.826506 2.144985 1.169119 10 1 0 -3.188582 1.062703 1.130248 11 1 0 -1.181383 0.072992 2.416245 12 1 0 -1.181383 0.072992 -2.416245 13 6 0 0.584004 0.864596 -0.690862 14 6 0 0.584004 0.864596 0.690862 15 6 0 1.380619 -0.296982 -1.147858 16 6 0 1.380619 -0.296982 1.147858 17 8 0 1.721426 -1.010655 0.000000 18 8 0 1.704463 -0.649063 -2.239679 19 8 0 1.704463 -0.649063 2.239679 20 1 0 0.468628 1.715955 -1.321792 21 1 0 0.468628 1.715955 1.321792 22 1 0 -1.053432 -2.050535 -1.226157 23 1 0 -1.053432 -2.050535 1.226157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381308 0.000000 3 C 2.380255 2.711557 0.000000 4 C 1.385772 2.380255 1.381308 0.000000 5 C 2.506784 1.518695 2.556709 2.906186 0.000000 6 H 3.375272 2.151666 3.312089 3.825274 1.081563 7 H 2.940737 2.108301 3.251830 3.432269 1.084880 8 C 2.906186 2.556709 1.518695 2.506784 1.560109 9 H 3.825274 3.312089 2.151666 3.375272 2.194923 10 H 3.432269 3.251830 2.108301 2.940737 2.168775 11 H 3.345720 3.775856 1.074020 2.120640 3.529365 12 H 2.120640 1.074020 3.775856 3.345720 2.217477 13 C 2.768882 2.200000 2.930294 3.095393 2.775833 14 C 3.095393 2.930294 2.200000 2.768882 3.140205 15 C 2.859861 2.761551 3.721711 3.370481 3.869819 16 C 3.370481 3.721711 2.761551 2.859861 4.307791 17 O 3.111946 3.522847 3.522847 3.111946 4.541591 18 O 3.424933 3.257267 4.770306 4.235272 4.533328 19 O 4.235272 4.770306 3.257267 3.424933 5.247795 20 H 3.435750 2.463609 3.638351 3.932910 2.743821 21 H 3.932910 3.638351 2.463609 3.435750 3.413625 22 H 1.072147 2.130285 3.344802 2.132568 3.462446 23 H 2.132568 3.344802 2.130285 1.072147 3.976734 6 7 8 9 10 6 H 0.000000 7 H 1.740143 0.000000 8 C 2.194923 2.168775 0.000000 9 H 2.338238 2.883344 1.081563 0.000000 10 H 2.883344 2.260495 1.084880 1.740143 0.000000 11 H 4.190963 4.193564 2.217477 2.502931 2.581117 12 H 2.502931 2.581117 3.529365 4.190963 4.193564 13 C 2.771044 3.803250 3.140205 3.302951 4.193816 14 C 3.302951 4.193816 2.775833 2.771044 3.803250 15 C 4.031042 4.767247 4.307791 4.649434 5.283569 16 C 4.649434 5.283569 3.869819 4.031042 4.767247 17 O 4.890063 5.448344 4.541591 4.890063 5.448344 18 O 4.628233 5.301214 5.247795 5.647508 6.182915 19 O 5.647508 6.182915 4.533328 4.628233 5.301214 20 H 2.339875 3.720028 3.413625 3.414139 4.451339 21 H 3.414139 4.451339 2.743821 2.339875 3.720028 22 H 4.266530 3.776283 3.976734 4.892584 4.450141 23 H 4.892584 4.450141 3.462446 4.266530 3.776283 11 12 13 14 15 11 H 0.000000 12 H 4.832489 0.000000 13 C 3.660238 2.592330 0.000000 14 C 2.592330 3.660238 1.381724 0.000000 15 C 4.404948 2.882627 1.480778 2.316193 0.000000 16 C 2.882627 4.404948 2.316193 1.480778 2.295717 17 O 3.929228 3.929228 2.299475 2.299475 1.393936 18 O 5.525133 2.980042 2.438325 3.483484 1.192019 19 O 2.980042 5.525133 3.483484 2.438325 3.421147 20 H 4.403951 2.572876 1.065925 2.188355 2.216730 21 H 2.572876 4.403951 2.188355 1.065925 3.314033 22 H 4.218154 2.437631 3.386108 3.854108 3.000947 23 H 2.437631 4.218154 3.854108 3.386108 3.825637 16 17 18 19 20 16 C 0.000000 17 O 1.393936 0.000000 18 O 3.421147 2.268744 0.000000 19 O 1.192019 2.268744 4.479358 0.000000 20 H 3.314033 3.278877 2.821899 4.450244 0.000000 21 H 2.216730 3.278877 4.450244 2.821899 2.643584 22 H 3.825637 3.206969 3.255355 4.645657 4.063527 23 H 3.000947 3.206969 4.645657 3.255355 4.795326 21 22 23 21 H 0.000000 22 H 4.795326 0.000000 23 H 4.063527 2.452314 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438778 -0.825647 0.692886 2 6 0 -0.301886 -1.245243 1.355779 3 6 0 -0.301886 -1.245243 -1.355779 4 6 0 -1.438778 -0.825647 -0.692886 5 6 0 0.524428 -2.381985 0.780055 6 1 0 1.533177 -2.353112 1.169119 7 1 0 0.078108 -3.306717 1.130248 8 6 0 0.524428 -2.381985 -0.780055 9 1 0 1.533177 -2.353112 -1.169119 10 1 0 0.078108 -3.306717 -1.130248 11 1 0 -0.231675 -1.090322 -2.416245 12 1 0 -0.231675 -1.090322 2.416245 13 6 0 1.073974 0.337443 0.690862 14 6 0 1.073974 0.337443 -0.690862 15 6 0 0.221085 1.458353 1.147858 16 6 0 0.221085 1.458353 -1.147858 17 8 0 -0.349575 2.005917 0.000000 18 8 0 -0.011575 1.876331 2.239679 19 8 0 -0.011575 1.876331 -2.239679 20 1 0 1.846111 -0.039289 1.321792 21 1 0 1.846111 -0.039289 -1.321792 22 1 0 -2.207761 -0.302401 1.226157 23 1 0 -2.207761 -0.302401 -1.226157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382555 0.8928995 0.6713969 Standard basis: 3-21G (6D, 7F) There are 71 symmetry adapted basis functions of A' symmetry. There are 66 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 824.4001157505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 71 66 NBsUse= 137 1.00D-06 NBFU= 71 66 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=46075121. SCF Done: E(RHF) = -605.610797904 A.U. after 10 cycles Convg = 0.5008D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027646 0.000095218 0.000072599 2 6 0.006768220 0.002779985 0.002355403 3 6 0.006768220 0.002779985 -0.002355403 4 6 -0.000027646 0.000095218 -0.000072599 5 6 0.000002496 -0.000073140 -0.000009843 6 1 -0.000010936 0.000008827 -0.000007162 7 1 -0.000015720 0.000007302 0.000000908 8 6 0.000002496 -0.000073140 0.000009843 9 1 -0.000010936 0.000008827 0.000007162 10 1 -0.000015720 0.000007302 -0.000000908 11 1 -0.000012929 -0.000006953 -0.000007828 12 1 -0.000012929 -0.000006953 0.000007828 13 6 -0.006747382 -0.002880618 -0.002245656 14 6 -0.006747382 -0.002880618 0.002245656 15 6 0.000014525 0.000059341 -0.000039769 16 6 0.000014525 0.000059341 0.000039769 17 8 0.000014630 -0.000050037 0.000000000 18 8 -0.000028038 0.000000615 0.000026663 19 8 -0.000028038 0.000000615 -0.000026663 20 1 0.000044550 0.000022151 0.000000821 21 1 0.000044550 0.000022151 -0.000000821 22 1 0.000005544 0.000012292 -0.000004401 23 1 0.000005544 0.000012292 0.000004401 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768220 RMS 0.001849288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005447815 RMS 0.000648296 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 10 9 11 12 13 14 15 DE= -5.17D-07 DEPred=-6.63D-07 R= 7.79D-01 Trust test= 7.79D-01 RLast= 4.79D-03 DXMaxT set to 9.67D-01 ITU= 0 1 1 1 1 -1 0 1 1 0 1 1 0 1 0 Eigenvalues --- 0.00244 0.00736 0.00861 0.00941 0.01116 Eigenvalues --- 0.01411 0.01429 0.01463 0.01594 0.01672 Eigenvalues --- 0.01905 0.01952 0.02179 0.02184 0.02591 Eigenvalues --- 0.02624 0.02759 0.03020 0.03142 0.03604 Eigenvalues --- 0.03926 0.04388 0.04487 0.04585 0.04740 Eigenvalues --- 0.04920 0.05292 0.06259 0.06495 0.06749 Eigenvalues --- 0.08328 0.09810 0.10783 0.11424 0.11818 Eigenvalues --- 0.12962 0.14302 0.15507 0.16491 0.19650 Eigenvalues --- 0.21899 0.24035 0.25164 0.26348 0.27476 Eigenvalues --- 0.28230 0.29115 0.29553 0.29853 0.30601 Eigenvalues --- 0.32093 0.34475 0.34793 0.36462 0.40751 Eigenvalues --- 0.40828 0.43670 0.48444 0.60460 0.69448 Eigenvalues --- 1.047931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.74637542D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99788 0.10759 -0.06459 -0.03141 -0.00947 Iteration 1 RMS(Cart)= 0.00024320 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 2.85D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61029 -0.00038 -0.00005 -0.00007 -0.00011 2.61018 R2 2.61873 -0.00066 -0.00005 -0.00024 -0.00029 2.61844 R3 2.02606 -0.00001 0.00000 0.00000 -0.00001 2.02606 R4 2.86992 0.00014 -0.00007 -0.00004 -0.00011 2.86980 R5 2.02960 -0.00001 -0.00003 -0.00001 -0.00003 2.02957 R6 4.15740 -0.00545 0.00000 0.00000 0.00000 4.15740 R7 2.61029 -0.00038 -0.00005 -0.00007 -0.00011 2.61018 R8 2.86992 0.00014 -0.00007 -0.00004 -0.00011 2.86980 R9 2.02960 -0.00001 -0.00003 -0.00001 -0.00003 2.02957 R10 4.15740 -0.00545 0.00000 0.00000 0.00000 4.15740 R11 2.02606 -0.00001 0.00000 0.00000 -0.00001 2.02606 R12 2.04386 0.00001 -0.00002 0.00006 0.00004 2.04390 R13 2.05013 0.00001 -0.00002 0.00007 0.00005 2.05018 R14 2.94818 -0.00028 -0.00011 0.00009 -0.00001 2.94816 R15 5.18507 -0.00188 0.00044 0.00112 0.00156 5.18663 R16 2.04386 0.00001 -0.00002 0.00006 0.00004 2.04390 R17 2.05013 0.00001 -0.00002 0.00007 0.00005 2.05018 R18 5.18507 -0.00188 0.00044 0.00112 0.00156 5.18663 R19 2.61108 0.00057 -0.00006 0.00010 0.00004 2.61112 R20 2.79827 -0.00009 -0.00001 -0.00003 -0.00005 2.79822 R21 2.01431 0.00044 0.00004 -0.00001 0.00003 2.01433 R22 2.79827 -0.00009 -0.00001 -0.00003 -0.00005 2.79822 R23 2.01431 0.00044 0.00004 -0.00001 0.00003 2.01433 R24 2.63416 0.00019 0.00003 0.00005 0.00008 2.63424 R25 2.25259 -0.00003 0.00000 -0.00005 -0.00005 2.25254 R26 2.63416 0.00019 0.00003 0.00005 0.00008 2.63424 R27 2.25259 -0.00003 0.00000 -0.00005 -0.00005 2.25254 A1 2.07134 -0.00001 0.00000 0.00004 0.00005 2.07139 A2 2.09425 0.00000 0.00000 -0.00010 -0.00010 2.09415 A3 2.09138 -0.00001 0.00000 0.00004 0.00004 2.09142 A4 2.08663 0.00001 -0.00006 -0.00014 -0.00020 2.08644 A5 2.07583 -0.00008 -0.00001 -0.00001 -0.00002 2.07580 A6 1.72253 -0.00051 -0.00003 -0.00004 -0.00007 1.72246 A7 2.03388 0.00000 0.00004 0.00001 0.00005 2.03392 A8 1.65452 0.00065 0.00010 0.00028 0.00037 1.65490 A9 1.72518 0.00004 0.00000 0.00009 0.00009 1.72527 A10 2.08663 0.00001 -0.00006 -0.00014 -0.00020 2.08644 A11 2.07583 -0.00008 -0.00001 -0.00001 -0.00002 2.07580 A12 1.72253 -0.00051 -0.00003 -0.00004 -0.00007 1.72246 A13 2.03388 0.00000 0.00004 0.00001 0.00005 2.03392 A14 1.65452 0.00065 0.00010 0.00028 0.00037 1.65490 A15 1.72518 0.00004 0.00000 0.00009 0.00009 1.72527 A16 2.07134 -0.00001 0.00000 0.00004 0.00005 2.07139 A17 2.09138 -0.00001 0.00000 0.00004 0.00004 2.09142 A18 2.09425 0.00000 0.00000 -0.00010 -0.00010 2.09415 A19 1.92956 -0.00025 0.00001 0.00005 0.00006 1.92962 A20 1.86690 0.00058 0.00001 -0.00002 -0.00001 1.86689 A21 1.95961 -0.00017 0.00001 -0.00003 -0.00002 1.95959 A22 1.10197 -0.00081 -0.00011 -0.00012 -0.00023 1.10174 A23 1.86538 -0.00010 0.00002 -0.00009 -0.00007 1.86531 A24 1.93877 -0.00003 0.00001 0.00002 0.00003 1.93880 A25 0.99669 0.00026 0.00011 0.00026 0.00037 0.99707 A26 1.89948 0.00000 -0.00006 0.00007 0.00001 1.89948 A27 2.61041 -0.00016 0.00004 0.00008 0.00012 2.61052 A28 1.76954 0.00019 0.00004 -0.00013 -0.00009 1.76945 A29 1.95961 -0.00017 0.00001 -0.00003 -0.00002 1.95959 A30 1.92956 -0.00025 0.00001 0.00005 0.00006 1.92962 A31 1.86690 0.00058 0.00001 -0.00002 -0.00001 1.86689 A32 1.10197 -0.00081 -0.00011 -0.00012 -0.00023 1.10174 A33 1.93877 -0.00003 0.00001 0.00002 0.00003 1.93880 A34 1.89948 0.00000 -0.00006 0.00007 0.00001 1.89948 A35 1.76954 0.00019 0.00004 -0.00013 -0.00009 1.76945 A36 1.86538 -0.00010 0.00002 -0.00009 -0.00007 1.86531 A37 0.99669 0.00026 0.00011 0.00026 0.00037 0.99707 A38 2.61041 -0.00016 0.00004 0.00008 0.00012 2.61052 A39 1.87783 0.00021 0.00000 -0.00002 -0.00003 1.87780 A40 1.66201 -0.00043 -0.00024 0.00021 -0.00003 1.66198 A41 1.59066 0.00047 0.00002 0.00033 0.00035 1.59101 A42 1.88454 -0.00001 0.00001 0.00000 0.00001 1.88455 A43 2.20422 -0.00006 0.00015 -0.00026 -0.00011 2.20411 A44 2.09681 -0.00009 -0.00007 0.00002 -0.00004 2.09677 A45 1.87783 0.00021 0.00000 -0.00002 -0.00003 1.87780 A46 1.66201 -0.00043 -0.00024 0.00021 -0.00003 1.66198 A47 1.59066 0.00047 0.00002 0.00033 0.00035 1.59101 A48 1.88454 -0.00001 0.00001 0.00000 0.00001 1.88455 A49 2.20422 -0.00006 0.00015 -0.00026 -0.00011 2.20411 A50 2.09681 -0.00009 -0.00007 0.00002 -0.00004 2.09677 A51 1.85356 -0.00006 0.00003 0.00003 0.00005 1.85362 A52 2.29232 0.00002 0.00003 -0.00012 -0.00010 2.29222 A53 2.13720 0.00003 -0.00006 0.00009 0.00004 2.13724 A54 1.85356 -0.00006 0.00003 0.00003 0.00005 1.85362 A55 2.29232 0.00002 0.00003 -0.00012 -0.00010 2.29222 A56 2.13720 0.00003 -0.00006 0.00009 0.00004 2.13724 A57 1.93499 0.00012 -0.00005 -0.00001 -0.00005 1.93493 A58 1.40602 -0.00070 -0.00012 -0.00022 -0.00034 1.40568 A59 1.40602 -0.00070 -0.00012 -0.00022 -0.00034 1.40568 D1 -0.63189 -0.00036 -0.00006 -0.00023 -0.00029 -0.63217 D2 2.96011 -0.00019 0.00001 0.00012 0.00012 2.96023 D3 1.12392 0.00010 0.00002 0.00004 0.00006 1.12399 D4 2.75403 -0.00024 -0.00006 -0.00014 -0.00020 2.75383 D5 0.06284 -0.00007 0.00000 0.00021 0.00021 0.06305 D6 -1.77334 0.00022 0.00002 0.00013 0.00015 -1.77319 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.89768 0.00011 0.00000 0.00011 0.00011 -2.89757 D9 2.89768 -0.00011 0.00000 -0.00011 -0.00011 2.89757 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.77023 -0.00007 0.00009 0.00023 0.00031 2.77054 D12 -1.48813 0.00002 0.00012 0.00013 0.00025 -1.48788 D13 0.59439 0.00029 0.00006 0.00018 0.00024 0.59464 D14 2.19688 0.00028 0.00005 0.00000 0.00005 2.19693 D15 -0.81124 -0.00025 0.00001 -0.00011 -0.00010 -0.81135 D16 1.21358 -0.00017 0.00004 -0.00021 -0.00016 1.21342 D17 -2.98708 0.00010 -0.00002 -0.00015 -0.00017 -2.98725 D18 -1.38460 0.00009 -0.00002 -0.00034 -0.00036 -1.38496 D19 0.97560 0.00014 0.00007 0.00014 0.00021 0.97581 D20 3.00043 0.00022 0.00010 0.00004 0.00015 3.00058 D21 -1.20023 0.00049 0.00004 0.00010 0.00014 -1.20009 D22 0.40225 0.00048 0.00004 -0.00009 -0.00005 0.40220 D23 -0.97909 -0.00018 -0.00001 0.00002 0.00001 -0.97908 D24 0.95367 -0.00030 -0.00009 0.00009 0.00000 0.95367 D25 3.05513 -0.00037 -0.00018 0.00017 -0.00001 3.05512 D26 1.13107 -0.00012 -0.00005 -0.00007 -0.00012 1.13094 D27 3.06383 -0.00024 -0.00013 0.00000 -0.00013 3.06370 D28 -1.11790 -0.00031 -0.00022 0.00008 -0.00014 -1.11804 D29 -3.09573 0.00004 0.00001 0.00001 0.00002 -3.09571 D30 -1.16297 -0.00008 -0.00007 0.00009 0.00002 -1.16296 D31 0.93848 -0.00015 -0.00016 0.00017 0.00001 0.93849 D32 0.63189 0.00036 0.00006 0.00023 0.00029 0.63217 D33 -2.75403 0.00024 0.00006 0.00014 0.00020 -2.75383 D34 -2.96011 0.00019 -0.00001 -0.00012 -0.00012 -2.96023 D35 -0.06284 0.00007 0.00000 -0.00021 -0.00021 -0.06305 D36 -1.12392 -0.00010 -0.00002 -0.00004 -0.00006 -1.12399 D37 1.77334 -0.00022 -0.00002 -0.00013 -0.00015 1.77319 D38 -0.59439 -0.00029 -0.00006 -0.00018 -0.00024 -0.59464 D39 -2.77023 0.00007 -0.00009 -0.00023 -0.00031 -2.77054 D40 1.48813 -0.00002 -0.00012 -0.00013 -0.00025 1.48788 D41 -2.19688 -0.00028 -0.00005 0.00000 -0.00005 -2.19693 D42 2.98708 -0.00010 0.00002 0.00015 0.00017 2.98725 D43 0.81124 0.00025 -0.00001 0.00011 0.00010 0.81135 D44 -1.21358 0.00017 -0.00004 0.00021 0.00016 -1.21342 D45 1.38460 -0.00009 0.00002 0.00034 0.00036 1.38496 D46 1.20023 -0.00049 -0.00004 -0.00010 -0.00014 1.20009 D47 -0.97560 -0.00014 -0.00007 -0.00014 -0.00021 -0.97581 D48 -3.00043 -0.00022 -0.00010 -0.00004 -0.00015 -3.00058 D49 -0.40225 -0.00048 -0.00004 0.00009 0.00005 -0.40220 D50 0.97909 0.00018 0.00001 -0.00002 -0.00001 0.97908 D51 -0.95367 0.00030 0.00009 -0.00009 0.00000 -0.95367 D52 -3.05513 0.00037 0.00018 -0.00017 0.00001 -3.05512 D53 -1.13107 0.00012 0.00005 0.00007 0.00012 -1.13094 D54 -3.06383 0.00024 0.00013 0.00000 0.00013 -3.06370 D55 1.11790 0.00031 0.00022 -0.00008 0.00014 1.11804 D56 3.09573 -0.00004 -0.00001 -0.00001 -0.00002 3.09571 D57 1.16297 0.00008 0.00007 -0.00009 -0.00002 1.16296 D58 -0.93848 0.00015 0.00016 -0.00017 -0.00001 -0.93849 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.17074 -0.00048 0.00003 0.00006 0.00009 2.17083 D61 -2.06336 -0.00061 0.00002 0.00000 0.00002 -2.06334 D62 1.14222 -0.00081 -0.00011 -0.00018 -0.00028 1.14194 D63 -2.17074 0.00048 -0.00003 -0.00006 -0.00009 -2.17083 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 2.04908 -0.00014 -0.00001 -0.00006 -0.00007 2.04902 D66 -1.02852 -0.00034 -0.00014 -0.00023 -0.00037 -1.02889 D67 2.06336 0.00061 -0.00002 0.00000 -0.00002 2.06334 D68 -2.04908 0.00014 0.00001 0.00006 0.00007 -2.04902 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 -3.07760 -0.00020 -0.00013 -0.00018 -0.00031 -3.07791 D71 -1.14222 0.00081 0.00011 0.00018 0.00028 -1.14194 D72 1.02852 0.00034 0.00014 0.00023 0.00037 1.02889 D73 3.07760 0.00020 0.00013 0.00018 0.00031 3.07791 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.95486 0.00047 -0.00013 0.00027 0.00014 -0.95472 D76 2.83636 0.00001 -0.00015 0.00039 0.00024 2.83661 D77 -2.30756 0.00057 0.00010 0.00061 0.00071 -2.30686 D78 0.95379 0.00016 -0.00013 0.00029 0.00016 0.95395 D79 0.95486 -0.00047 0.00013 -0.00027 -0.00014 0.95472 D80 -0.95379 -0.00016 0.00013 -0.00029 -0.00016 -0.95395 D81 -2.83636 -0.00001 0.00015 -0.00039 -0.00024 -2.83661 D82 2.30756 -0.00057 -0.00010 -0.00061 -0.00071 2.30686 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 1.77556 -0.00040 -0.00027 0.00023 -0.00004 1.77552 D85 -1.83247 -0.00078 -0.00009 -0.00029 -0.00038 -1.83285 D86 -1.77556 0.00040 0.00027 -0.00023 0.00004 -1.77552 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 2.67516 -0.00038 0.00017 -0.00052 -0.00034 2.67481 D89 1.83247 0.00078 0.00009 0.00029 0.00038 1.83285 D90 -2.67516 0.00038 -0.00017 0.00052 0.00034 -2.67481 D91 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 -1.83533 -0.00001 0.00001 -0.00021 -0.00020 -1.83553 D93 1.29055 0.00003 -0.00008 -0.00034 -0.00042 1.29013 D94 0.09170 0.00005 -0.00009 -0.00015 -0.00024 0.09146 D95 -3.06560 0.00008 -0.00018 -0.00028 -0.00046 -3.06606 D96 2.80081 -0.00030 0.00014 -0.00072 -0.00058 2.80023 D97 -0.35649 -0.00026 0.00005 -0.00085 -0.00080 -0.35729 D98 0.52679 0.00036 0.00001 -0.00015 -0.00015 0.52665 D99 -1.44425 -0.00026 -0.00005 -0.00030 -0.00035 -1.44460 D100 2.21474 0.00014 -0.00027 0.00029 0.00002 2.21476 D101 1.83533 0.00001 -0.00001 0.00021 0.00020 1.83553 D102 -1.29055 -0.00003 0.00008 0.00034 0.00042 -1.29013 D103 -0.09170 -0.00005 0.00009 0.00015 0.00024 -0.09146 D104 3.06560 -0.00008 0.00018 0.00028 0.00046 3.06606 D105 -2.80081 0.00030 -0.00014 0.00072 0.00058 -2.80023 D106 0.35649 0.00026 -0.00005 0.00085 0.00080 0.35729 D107 -0.52679 -0.00036 -0.00001 0.00015 0.00015 -0.52665 D108 1.44425 0.00026 0.00005 0.00030 0.00035 1.44460 D109 -2.21474 -0.00014 0.00027 -0.00029 -0.00002 -2.21476 D110 -0.15413 -0.00009 0.00015 0.00026 0.00041 -0.15372 D111 3.00144 -0.00013 0.00023 0.00038 0.00061 3.00205 D112 0.15413 0.00009 -0.00015 -0.00026 -0.00041 0.15372 D113 -3.00144 0.00013 -0.00023 -0.00038 -0.00061 -3.00205 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.492299D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = -0.0004 ! ! R2 R(1,4) 1.3858 -DE/DX = -0.0007 ! ! R3 R(1,22) 1.0721 -DE/DX = 0.0 ! ! R4 R(2,5) 1.5187 -DE/DX = 0.0001 ! ! R5 R(2,12) 1.074 -DE/DX = 0.0 ! ! R6 R(2,13) 2.2 -DE/DX = -0.0054 ! ! R7 R(3,4) 1.3813 -DE/DX = -0.0004 ! ! R8 R(3,8) 1.5187 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.074 -DE/DX = 0.0 ! ! R10 R(3,14) 2.2 -DE/DX = -0.0054 ! ! R11 R(4,23) 1.0721 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0816 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0849 -DE/DX = 0.0 ! ! R14 R(5,8) 1.5601 -DE/DX = -0.0003 ! ! R15 R(5,20) 2.7438 -DE/DX = -0.0019 ! ! R16 R(8,9) 1.0816 -DE/DX = 0.0 ! ! R17 R(8,10) 1.0849 -DE/DX = 0.0 ! ! R18 R(8,21) 2.7438 -DE/DX = -0.0019 ! ! R19 R(13,14) 1.3817 -DE/DX = 0.0006 ! ! R20 R(13,15) 1.4808 -DE/DX = -0.0001 ! ! R21 R(13,20) 1.0659 -DE/DX = 0.0004 ! ! R22 R(14,16) 1.4808 -DE/DX = -0.0001 ! ! R23 R(14,21) 1.0659 -DE/DX = 0.0004 ! ! R24 R(15,17) 1.3939 -DE/DX = 0.0002 ! ! R25 R(15,18) 1.192 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3939 -DE/DX = 0.0002 ! ! R27 R(16,19) 1.192 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.679 -DE/DX = 0.0 ! ! A2 A(2,1,22) 119.9919 -DE/DX = 0.0 ! ! A3 A(4,1,22) 119.8272 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5552 -DE/DX = 0.0 ! ! A5 A(1,2,12) 118.9361 -DE/DX = -0.0001 ! ! A6 A(1,2,13) 98.694 -DE/DX = -0.0005 ! ! A7 A(5,2,12) 116.5325 -DE/DX = 0.0 ! ! A8 A(5,2,13) 94.7971 -DE/DX = 0.0006 ! ! A9 A(12,2,13) 98.8453 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.5552 -DE/DX = 0.0 ! ! A11 A(4,3,11) 118.9361 -DE/DX = -0.0001 ! ! A12 A(4,3,14) 98.694 -DE/DX = -0.0005 ! ! A13 A(8,3,11) 116.5325 -DE/DX = 0.0 ! ! A14 A(8,3,14) 94.7971 -DE/DX = 0.0006 ! ! A15 A(11,3,14) 98.8453 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.679 -DE/DX = 0.0 ! ! A17 A(1,4,23) 119.8272 -DE/DX = 0.0 ! ! A18 A(3,4,23) 119.9919 -DE/DX = 0.0 ! ! A19 A(2,5,6) 110.5554 -DE/DX = -0.0002 ! ! A20 A(2,5,7) 106.9656 -DE/DX = 0.0006 ! ! A21 A(2,5,8) 112.2774 -DE/DX = -0.0002 ! ! A22 A(2,5,20) 63.1385 -DE/DX = -0.0008 ! ! A23 A(6,5,7) 106.8784 -DE/DX = -0.0001 ! ! A24 A(6,5,8) 111.0833 -DE/DX = 0.0 ! ! A25 A(6,5,20) 57.1063 -DE/DX = 0.0003 ! ! A26 A(7,5,8) 108.832 -DE/DX = 0.0 ! ! A27 A(7,5,20) 149.5653 -DE/DX = -0.0002 ! ! A28 A(8,5,20) 101.3872 -DE/DX = 0.0002 ! ! A29 A(3,8,5) 112.2774 -DE/DX = -0.0002 ! ! A30 A(3,8,9) 110.5554 -DE/DX = -0.0002 ! ! A31 A(3,8,10) 106.9656 -DE/DX = 0.0006 ! ! A32 A(3,8,21) 63.1385 -DE/DX = -0.0008 ! ! A33 A(5,8,9) 111.0833 -DE/DX = 0.0 ! ! A34 A(5,8,10) 108.832 -DE/DX = 0.0 ! ! A35 A(5,8,21) 101.3872 -DE/DX = 0.0002 ! ! A36 A(9,8,10) 106.8784 -DE/DX = -0.0001 ! ! A37 A(9,8,21) 57.1063 -DE/DX = 0.0003 ! ! A38 A(10,8,21) 149.5653 -DE/DX = -0.0002 ! ! A39 A(2,13,14) 107.5919 -DE/DX = 0.0002 ! ! A40 A(2,13,15) 95.226 -DE/DX = -0.0004 ! ! A41 A(2,13,20) 91.1383 -DE/DX = 0.0005 ! ! A42 A(14,13,15) 107.976 -DE/DX = 0.0 ! ! A43 A(14,13,20) 126.2926 -DE/DX = -0.0001 ! ! A44 A(15,13,20) 120.1383 -DE/DX = -0.0001 ! ! A45 A(3,14,13) 107.5919 -DE/DX = 0.0002 ! ! A46 A(3,14,16) 95.226 -DE/DX = -0.0004 ! ! A47 A(3,14,21) 91.1383 -DE/DX = 0.0005 ! ! A48 A(13,14,16) 107.976 -DE/DX = 0.0 ! ! A49 A(13,14,21) 126.2926 -DE/DX = -0.0001 ! ! A50 A(16,14,21) 120.1383 -DE/DX = -0.0001 ! ! A51 A(13,15,17) 106.2013 -DE/DX = -0.0001 ! ! A52 A(13,15,18) 131.3401 -DE/DX = 0.0 ! ! A53 A(17,15,18) 122.4526 -DE/DX = 0.0 ! ! A54 A(14,16,17) 106.2013 -DE/DX = -0.0001 ! ! A55 A(14,16,19) 131.3401 -DE/DX = 0.0 ! ! A56 A(17,16,19) 122.4526 -DE/DX = 0.0 ! ! A57 A(15,17,16) 110.8665 -DE/DX = 0.0001 ! ! A58 A(5,20,13) 80.5589 -DE/DX = -0.0007 ! ! A59 A(8,21,14) 80.5589 -DE/DX = -0.0007 ! ! D1 D(4,1,2,5) -36.2045 -DE/DX = -0.0004 ! ! D2 D(4,1,2,12) 169.6017 -DE/DX = -0.0002 ! ! D3 D(4,1,2,13) 64.3961 -DE/DX = 0.0001 ! ! D4 D(22,1,2,5) 157.7943 -DE/DX = -0.0002 ! ! D5 D(22,1,2,12) 3.6005 -DE/DX = -0.0001 ! ! D6 D(22,1,2,13) -101.6051 -DE/DX = 0.0002 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,23) -166.0248 -DE/DX = 0.0001 ! ! D9 D(22,1,4,3) 166.0248 -DE/DX = -0.0001 ! ! D10 D(22,1,4,23) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 158.7224 -DE/DX = -0.0001 ! ! D12 D(1,2,5,7) -85.2635 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 34.0562 -DE/DX = 0.0003 ! ! D14 D(1,2,5,20) 125.8717 -DE/DX = 0.0003 ! ! D15 D(12,2,5,6) -46.4809 -DE/DX = -0.0003 ! ! D16 D(12,2,5,7) 69.5332 -DE/DX = -0.0002 ! ! D17 D(12,2,5,8) -171.147 -DE/DX = 0.0001 ! ! D18 D(12,2,5,20) -79.3316 -DE/DX = 0.0001 ! ! D19 D(13,2,5,6) 55.8979 -DE/DX = 0.0001 ! ! D20 D(13,2,5,7) 171.912 -DE/DX = 0.0002 ! ! D21 D(13,2,5,8) -68.7682 -DE/DX = 0.0005 ! ! D22 D(13,2,5,20) 23.0472 -DE/DX = 0.0005 ! ! D23 D(1,2,13,14) -56.0975 -DE/DX = -0.0002 ! ! D24 D(1,2,13,15) 54.6416 -DE/DX = -0.0003 ! ! D25 D(1,2,13,20) 175.0461 -DE/DX = -0.0004 ! ! D26 D(5,2,13,14) 64.8053 -DE/DX = -0.0001 ! ! D27 D(5,2,13,15) 175.5443 -DE/DX = -0.0002 ! ! D28 D(5,2,13,20) -64.0511 -DE/DX = -0.0003 ! ! D29 D(12,2,13,14) -177.3724 -DE/DX = 0.0 ! ! D30 D(12,2,13,15) -66.6334 -DE/DX = -0.0001 ! ! D31 D(12,2,13,20) 53.7712 -DE/DX = -0.0002 ! ! D32 D(8,3,4,1) 36.2045 -DE/DX = 0.0004 ! ! D33 D(8,3,4,23) -157.7943 -DE/DX = 0.0002 ! ! D34 D(11,3,4,1) -169.6017 -DE/DX = 0.0002 ! ! D35 D(11,3,4,23) -3.6005 -DE/DX = 0.0001 ! ! D36 D(14,3,4,1) -64.3961 -DE/DX = -0.0001 ! ! D37 D(14,3,4,23) 101.6051 -DE/DX = -0.0002 ! ! D38 D(4,3,8,5) -34.0562 -DE/DX = -0.0003 ! ! D39 D(4,3,8,9) -158.7224 -DE/DX = 0.0001 ! ! D40 D(4,3,8,10) 85.2635 -DE/DX = 0.0 ! ! D41 D(4,3,8,21) -125.8717 -DE/DX = -0.0003 ! ! D42 D(11,3,8,5) 171.147 -DE/DX = -0.0001 ! ! D43 D(11,3,8,9) 46.4809 -DE/DX = 0.0003 ! ! D44 D(11,3,8,10) -69.5332 -DE/DX = 0.0002 ! ! D45 D(11,3,8,21) 79.3316 -DE/DX = -0.0001 ! ! D46 D(14,3,8,5) 68.7682 -DE/DX = -0.0005 ! ! D47 D(14,3,8,9) -55.8979 -DE/DX = -0.0001 ! ! D48 D(14,3,8,10) -171.912 -DE/DX = -0.0002 ! ! D49 D(14,3,8,21) -23.0472 -DE/DX = -0.0005 ! ! D50 D(4,3,14,13) 56.0975 -DE/DX = 0.0002 ! ! D51 D(4,3,14,16) -54.6416 -DE/DX = 0.0003 ! ! D52 D(4,3,14,21) -175.0461 -DE/DX = 0.0004 ! ! D53 D(8,3,14,13) -64.8053 -DE/DX = 0.0001 ! ! D54 D(8,3,14,16) -175.5443 -DE/DX = 0.0002 ! ! D55 D(8,3,14,21) 64.0511 -DE/DX = 0.0003 ! ! D56 D(11,3,14,13) 177.3724 -DE/DX = 0.0 ! ! D57 D(11,3,14,16) 66.6334 -DE/DX = 0.0001 ! ! D58 D(11,3,14,21) -53.7712 -DE/DX = 0.0002 ! ! D59 D(2,5,8,3) 0.0 -DE/DX = 0.0 ! ! D60 D(2,5,8,9) 124.3744 -DE/DX = -0.0005 ! ! D61 D(2,5,8,10) -118.2219 -DE/DX = -0.0006 ! ! D62 D(2,5,8,21) 65.4444 -DE/DX = -0.0008 ! ! D63 D(6,5,8,3) -124.3744 -DE/DX = 0.0005 ! ! D64 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D65 D(6,5,8,10) 117.4037 -DE/DX = -0.0001 ! ! D66 D(6,5,8,21) -58.93 -DE/DX = -0.0003 ! ! D67 D(7,5,8,3) 118.2219 -DE/DX = 0.0006 ! ! D68 D(7,5,8,9) -117.4037 -DE/DX = 0.0001 ! ! D69 D(7,5,8,10) 0.0 -DE/DX = 0.0 ! ! D70 D(7,5,8,21) -176.3337 -DE/DX = -0.0002 ! ! D71 D(20,5,8,3) -65.4444 -DE/DX = 0.0008 ! ! D72 D(20,5,8,9) 58.93 -DE/DX = 0.0003 ! ! D73 D(20,5,8,10) 176.3337 -DE/DX = 0.0002 ! ! D74 D(20,5,8,21) 0.0 -DE/DX = 0.0 ! ! D75 D(2,5,20,13) -54.7096 -DE/DX = 0.0005 ! ! D76 D(6,5,20,13) 162.5115 -DE/DX = 0.0 ! ! D77 D(7,5,20,13) -132.2137 -DE/DX = 0.0006 ! ! D78 D(8,5,20,13) 54.6483 -DE/DX = 0.0002 ! ! D79 D(3,8,21,14) 54.7096 -DE/DX = -0.0005 ! ! D80 D(5,8,21,14) -54.6483 -DE/DX = -0.0002 ! ! D81 D(9,8,21,14) -162.5115 -DE/DX = 0.0 ! ! D82 D(10,8,21,14) 132.2137 -DE/DX = -0.0006 ! ! D83 D(2,13,14,3) 0.0 -DE/DX = 0.0 ! ! D84 D(2,13,14,16) 101.7318 -DE/DX = -0.0004 ! ! D85 D(2,13,14,21) -104.9929 -DE/DX = -0.0008 ! ! D86 D(15,13,14,3) -101.7318 -DE/DX = 0.0004 ! ! D87 D(15,13,14,16) 0.0 -DE/DX = 0.0 ! ! D88 D(15,13,14,21) 153.2753 -DE/DX = -0.0004 ! ! D89 D(20,13,14,3) 104.9929 -DE/DX = 0.0008 ! ! D90 D(20,13,14,16) -153.2753 -DE/DX = 0.0004 ! ! D91 D(20,13,14,21) 0.0 -DE/DX = 0.0 ! ! D92 D(2,13,15,17) -105.1567 -DE/DX = 0.0 ! ! D93 D(2,13,15,18) 73.9431 -DE/DX = 0.0 ! ! D94 D(14,13,15,17) 5.254 -DE/DX = 0.0 ! ! D95 D(14,13,15,18) -175.6461 -DE/DX = 0.0001 ! ! D96 D(20,13,15,17) 160.4748 -DE/DX = -0.0003 ! ! D97 D(20,13,15,18) -20.4254 -DE/DX = -0.0003 ! ! D98 D(2,13,20,5) 30.1829 -DE/DX = 0.0004 ! ! D99 D(14,13,20,5) -82.7495 -DE/DX = -0.0003 ! ! D100 D(15,13,20,5) 126.895 -DE/DX = 0.0001 ! ! D101 D(3,14,16,17) 105.1567 -DE/DX = 0.0 ! ! D102 D(3,14,16,19) -73.9431 -DE/DX = 0.0 ! ! D103 D(13,14,16,17) -5.254 -DE/DX = 0.0 ! ! D104 D(13,14,16,19) 175.6461 -DE/DX = -0.0001 ! ! D105 D(21,14,16,17) -160.4748 -DE/DX = 0.0003 ! ! D106 D(21,14,16,19) 20.4254 -DE/DX = 0.0003 ! ! D107 D(3,14,21,8) -30.1829 -DE/DX = -0.0004 ! ! D108 D(13,14,21,8) 82.7495 -DE/DX = 0.0003 ! ! D109 D(16,14,21,8) -126.895 -DE/DX = -0.0001 ! ! D110 D(13,15,17,16) -8.8309 -DE/DX = -0.0001 ! ! D111 D(18,15,17,16) 171.97 -DE/DX = -0.0001 ! ! D112 D(14,16,17,15) 8.8309 -DE/DX = 0.0001 ! ! D113 D(19,16,17,15) -171.97 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308910 -1.156190 -0.692886 2 6 0 -1.350512 0.054948 -1.355779 3 6 0 -1.350512 0.054948 1.355779 4 6 0 -1.308910 -1.156190 0.692886 5 6 0 -2.170500 1.196262 -0.780055 6 1 0 -1.826506 2.144985 -1.169119 7 1 0 -3.188582 1.062703 -1.130248 8 6 0 -2.170500 1.196262 0.780055 9 1 0 -1.826506 2.144985 1.169119 10 1 0 -3.188582 1.062703 1.130248 11 1 0 -1.181383 0.072992 2.416245 12 1 0 -1.181383 0.072992 -2.416245 13 6 0 0.584004 0.864596 -0.690862 14 6 0 0.584004 0.864596 0.690862 15 6 0 1.380619 -0.296982 -1.147858 16 6 0 1.380619 -0.296982 1.147858 17 8 0 1.721426 -1.010655 0.000000 18 8 0 1.704463 -0.649063 -2.239679 19 8 0 1.704463 -0.649063 2.239679 20 1 0 0.468628 1.715955 -1.321792 21 1 0 0.468628 1.715955 1.321792 22 1 0 -1.053432 -2.050535 -1.226157 23 1 0 -1.053432 -2.050535 1.226157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381308 0.000000 3 C 2.380255 2.711557 0.000000 4 C 1.385772 2.380255 1.381308 0.000000 5 C 2.506784 1.518695 2.556709 2.906186 0.000000 6 H 3.375272 2.151666 3.312089 3.825274 1.081563 7 H 2.940737 2.108301 3.251830 3.432269 1.084880 8 C 2.906186 2.556709 1.518695 2.506784 1.560109 9 H 3.825274 3.312089 2.151666 3.375272 2.194923 10 H 3.432269 3.251830 2.108301 2.940737 2.168775 11 H 3.345720 3.775856 1.074020 2.120640 3.529365 12 H 2.120640 1.074020 3.775856 3.345720 2.217477 13 C 2.768882 2.200000 2.930294 3.095393 2.775833 14 C 3.095393 2.930294 2.200000 2.768882 3.140205 15 C 2.859861 2.761551 3.721711 3.370481 3.869819 16 C 3.370481 3.721711 2.761551 2.859861 4.307791 17 O 3.111946 3.522847 3.522847 3.111946 4.541591 18 O 3.424933 3.257267 4.770306 4.235272 4.533328 19 O 4.235272 4.770306 3.257267 3.424933 5.247795 20 H 3.435750 2.463609 3.638351 3.932910 2.743821 21 H 3.932910 3.638351 2.463609 3.435750 3.413625 22 H 1.072147 2.130285 3.344802 2.132568 3.462446 23 H 2.132568 3.344802 2.130285 1.072147 3.976734 6 7 8 9 10 6 H 0.000000 7 H 1.740143 0.000000 8 C 2.194923 2.168775 0.000000 9 H 2.338238 2.883344 1.081563 0.000000 10 H 2.883344 2.260495 1.084880 1.740143 0.000000 11 H 4.190963 4.193564 2.217477 2.502931 2.581117 12 H 2.502931 2.581117 3.529365 4.190963 4.193564 13 C 2.771044 3.803250 3.140205 3.302951 4.193816 14 C 3.302951 4.193816 2.775833 2.771044 3.803250 15 C 4.031042 4.767247 4.307791 4.649434 5.283569 16 C 4.649434 5.283569 3.869819 4.031042 4.767247 17 O 4.890063 5.448344 4.541591 4.890063 5.448344 18 O 4.628233 5.301214 5.247795 5.647508 6.182915 19 O 5.647508 6.182915 4.533328 4.628233 5.301214 20 H 2.339875 3.720028 3.413625 3.414139 4.451339 21 H 3.414139 4.451339 2.743821 2.339875 3.720028 22 H 4.266530 3.776283 3.976734 4.892584 4.450141 23 H 4.892584 4.450141 3.462446 4.266530 3.776283 11 12 13 14 15 11 H 0.000000 12 H 4.832489 0.000000 13 C 3.660238 2.592330 0.000000 14 C 2.592330 3.660238 1.381724 0.000000 15 C 4.404948 2.882627 1.480778 2.316193 0.000000 16 C 2.882627 4.404948 2.316193 1.480778 2.295717 17 O 3.929228 3.929228 2.299475 2.299475 1.393936 18 O 5.525133 2.980042 2.438325 3.483484 1.192019 19 O 2.980042 5.525133 3.483484 2.438325 3.421147 20 H 4.403951 2.572876 1.065925 2.188355 2.216730 21 H 2.572876 4.403951 2.188355 1.065925 3.314033 22 H 4.218154 2.437631 3.386108 3.854108 3.000947 23 H 2.437631 4.218154 3.854108 3.386108 3.825637 16 17 18 19 20 16 C 0.000000 17 O 1.393936 0.000000 18 O 3.421147 2.268744 0.000000 19 O 1.192019 2.268744 4.479358 0.000000 20 H 3.314033 3.278877 2.821899 4.450244 0.000000 21 H 2.216730 3.278877 4.450244 2.821899 2.643584 22 H 3.825637 3.206969 3.255355 4.645657 4.063527 23 H 3.000947 3.206969 4.645657 3.255355 4.795326 21 22 23 21 H 0.000000 22 H 4.795326 0.000000 23 H 4.063527 2.452314 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438778 -0.825647 0.692886 2 6 0 -0.301886 -1.245243 1.355779 3 6 0 -0.301886 -1.245243 -1.355779 4 6 0 -1.438778 -0.825647 -0.692886 5 6 0 0.524428 -2.381985 0.780055 6 1 0 1.533177 -2.353112 1.169119 7 1 0 0.078108 -3.306717 1.130248 8 6 0 0.524428 -2.381985 -0.780055 9 1 0 1.533177 -2.353112 -1.169119 10 1 0 0.078108 -3.306717 -1.130248 11 1 0 -0.231675 -1.090322 -2.416245 12 1 0 -0.231675 -1.090322 2.416245 13 6 0 1.073974 0.337443 0.690862 14 6 0 1.073974 0.337443 -0.690862 15 6 0 0.221085 1.458353 1.147858 16 6 0 0.221085 1.458353 -1.147858 17 8 0 -0.349575 2.005917 0.000000 18 8 0 -0.011575 1.876331 2.239679 19 8 0 -0.011575 1.876331 -2.239679 20 1 0 1.846111 -0.039289 1.321792 21 1 0 1.846111 -0.039289 -1.321792 22 1 0 -2.207761 -0.302401 1.226157 23 1 0 -2.207761 -0.302401 -1.226157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382555 0.8928995 0.6713969 ********************************************************************** 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 -- -20.52066 -20.46456 -20.46411 -11.34902 -11.34809 Alpha occ. eigenvalues -- -11.22812 -11.22730 -11.22309 -11.22278 -11.20352 Alpha occ. eigenvalues -- -11.20318 -11.19596 -11.19561 -1.50052 -1.43336 Alpha occ. eigenvalues -- -1.38320 -1.18344 -1.11369 -1.04947 -1.04936 Alpha occ. eigenvalues -- -0.93997 -0.87909 -0.85358 -0.83571 -0.79484 Alpha occ. eigenvalues -- -0.73457 -0.69587 -0.69510 -0.68544 -0.65383 Alpha occ. eigenvalues -- -0.65313 -0.63092 -0.61686 -0.61668 -0.60621 Alpha occ. eigenvalues -- -0.58197 -0.56944 -0.55843 -0.53492 -0.51357 Alpha occ. eigenvalues -- -0.50112 -0.48395 -0.46439 -0.45864 -0.43549 Alpha occ. eigenvalues -- -0.35988 -0.32559 Alpha virt. eigenvalues -- 0.07592 0.09438 0.18381 0.22121 0.23746 Alpha virt. eigenvalues -- 0.26780 0.27737 0.28390 0.31454 0.32224 Alpha virt. eigenvalues -- 0.32873 0.32892 0.36230 0.36629 0.36855 Alpha virt. eigenvalues -- 0.38856 0.40979 0.41334 0.42163 0.45947 Alpha virt. eigenvalues -- 0.47535 0.47996 0.56141 0.57735 0.64688 Alpha virt. eigenvalues -- 0.65920 0.68389 0.70185 0.84659 0.86121 Alpha virt. eigenvalues -- 0.87462 0.92197 0.93831 0.93887 0.96603 Alpha virt. eigenvalues -- 0.96695 0.99767 1.00465 1.02516 1.03036 Alpha virt. eigenvalues -- 1.05101 1.08952 1.09123 1.10883 1.12674 Alpha virt. eigenvalues -- 1.15842 1.16454 1.17469 1.20257 1.22867 Alpha virt. eigenvalues -- 1.27213 1.27664 1.27833 1.29237 1.30409 Alpha virt. eigenvalues -- 1.31186 1.34073 1.35508 1.36828 1.37978 Alpha virt. eigenvalues -- 1.39152 1.41322 1.45529 1.49299 1.52689 Alpha virt. eigenvalues -- 1.59210 1.62362 1.70029 1.73346 1.77906 Alpha virt. eigenvalues -- 1.83199 1.87648 1.91191 1.91341 1.94211 Alpha virt. eigenvalues -- 1.94811 1.99695 2.04004 2.04710 2.09271 Alpha virt. eigenvalues -- 2.14068 2.16478 2.43280 2.45504 2.52354 Alpha virt. eigenvalues -- 2.61976 3.26525 3.57044 3.75642 3.94225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309469 0.422603 -0.107977 0.422095 -0.103776 0.004063 2 C 0.422603 5.480913 -0.044245 -0.107977 0.266121 -0.045761 3 C -0.107977 -0.044245 5.480913 0.422603 -0.061890 0.003003 4 C 0.422095 -0.107977 0.422603 5.309469 0.010715 -0.000370 5 C -0.103776 0.266121 -0.061890 0.010715 5.440726 0.387552 6 H 0.004063 -0.045761 0.003003 -0.000370 0.387552 0.493719 7 H -0.001018 -0.051767 0.003426 0.000118 0.396053 -0.025831 8 C 0.010715 -0.061890 0.266121 -0.103776 0.231435 -0.037109 9 H -0.000370 0.003003 -0.045761 0.004063 -0.037109 -0.004235 10 H 0.000118 0.003426 -0.051767 -0.001018 -0.042611 0.002065 11 H 0.003362 0.000069 0.395313 -0.037171 0.002165 -0.000045 12 H -0.037171 0.395313 0.000069 0.003362 -0.031051 -0.001027 13 C -0.019356 0.070659 -0.021768 -0.030897 -0.033823 -0.003451 14 C -0.030897 -0.021768 0.070659 -0.019356 -0.005770 0.001145 15 C -0.021029 -0.018191 0.002058 0.002665 0.000421 0.000056 16 C 0.002665 0.002058 -0.018191 -0.021029 -0.000012 -0.000001 17 O 0.002660 -0.000987 -0.000987 0.002660 -0.000012 0.000000 18 O -0.001711 -0.001891 0.000003 0.000115 0.000014 0.000001 19 O 0.000115 0.000003 -0.001891 -0.001711 0.000000 0.000000 20 H 0.000275 -0.009136 0.000811 0.000051 -0.001278 0.002249 21 H 0.000051 0.000811 -0.009136 0.000275 -0.000193 -0.000141 22 H 0.401329 -0.034880 0.002494 -0.032379 0.001719 -0.000020 23 H -0.032379 0.002494 -0.034880 0.401329 0.000019 0.000001 7 8 9 10 11 12 1 C -0.001018 0.010715 -0.000370 0.000118 0.003362 -0.037171 2 C -0.051767 -0.061890 0.003003 0.003426 0.000069 0.395313 3 C 0.003426 0.266121 -0.045761 -0.051767 0.395313 0.000069 4 C 0.000118 -0.103776 0.004063 -0.001018 -0.037171 0.003362 5 C 0.396053 0.231435 -0.037109 -0.042611 0.002165 -0.031051 6 H -0.025831 -0.037109 -0.004235 0.002065 -0.000045 -0.001027 7 H 0.474743 -0.042611 0.002065 -0.005505 -0.000018 -0.001093 8 C -0.042611 5.440726 0.387552 0.396053 -0.031051 0.002165 9 H 0.002065 0.387552 0.493719 -0.025831 -0.001027 -0.000045 10 H -0.005505 0.396053 -0.025831 0.474743 -0.001093 -0.000018 11 H -0.000018 -0.031051 -0.001027 -0.001093 0.412909 0.000001 12 H -0.001093 0.002165 -0.000045 -0.000018 0.000001 0.412909 13 C 0.001737 -0.005770 0.001145 0.000028 0.000635 -0.013502 14 C 0.000028 -0.033823 -0.003451 0.001737 -0.013502 0.000635 15 C -0.000022 -0.000012 -0.000001 0.000002 -0.000047 0.001469 16 C 0.000002 0.000421 0.000056 -0.000022 0.001469 -0.000047 17 O 0.000000 -0.000012 0.000000 0.000000 0.000035 0.000035 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.002109 19 O 0.000000 0.000014 0.000001 0.000000 0.002109 0.000000 20 H 0.000018 -0.000193 -0.000141 0.000008 -0.000008 -0.000080 21 H 0.000008 -0.001278 0.002249 0.000018 -0.000080 -0.000008 22 H -0.000037 0.000019 0.000001 -0.000005 -0.000030 -0.001852 23 H -0.000005 0.001719 -0.000020 -0.000037 -0.001852 -0.000030 13 14 15 16 17 18 1 C -0.019356 -0.030897 -0.021029 0.002665 0.002660 -0.001711 2 C 0.070659 -0.021768 -0.018191 0.002058 -0.000987 -0.001891 3 C -0.021768 0.070659 0.002058 -0.018191 -0.000987 0.000003 4 C -0.030897 -0.019356 0.002665 -0.021029 0.002660 0.000115 5 C -0.033823 -0.005770 0.000421 -0.000012 -0.000012 0.000014 6 H -0.003451 0.001145 0.000056 -0.000001 0.000000 0.000001 7 H 0.001737 0.000028 -0.000022 0.000002 0.000000 0.000000 8 C -0.005770 -0.033823 -0.000012 0.000421 -0.000012 0.000000 9 H 0.001145 -0.003451 -0.000001 0.000056 0.000000 0.000000 10 H 0.000028 0.001737 0.000002 -0.000022 0.000000 0.000000 11 H 0.000635 -0.013502 -0.000047 0.001469 0.000035 0.000000 12 H -0.013502 0.000635 0.001469 -0.000047 0.000035 0.002109 13 C 6.011186 0.170786 0.138271 -0.071249 -0.106614 -0.083333 14 C 0.170786 6.011186 -0.071249 0.138271 -0.106614 0.003589 15 C 0.138271 -0.071249 4.387815 -0.082107 0.189553 0.576791 16 C -0.071249 0.138271 -0.082107 4.387815 0.189553 -0.001246 17 O -0.106614 -0.106614 0.189553 0.189553 8.631352 -0.045412 18 O -0.083333 0.003589 0.576791 -0.001246 -0.045412 8.142934 19 O 0.003589 -0.083333 -0.001246 0.576791 -0.045412 -0.000001 20 H 0.388029 -0.024915 -0.022750 0.002087 0.001413 -0.000842 21 H -0.024915 0.388029 0.002087 -0.022750 0.001413 -0.000002 22 H 0.001085 -0.000164 0.000565 0.000059 -0.000192 0.000231 23 H -0.000164 0.001085 0.000059 0.000565 -0.000192 0.000000 19 20 21 22 23 1 C 0.000115 0.000275 0.000051 0.401329 -0.032379 2 C 0.000003 -0.009136 0.000811 -0.034880 0.002494 3 C -0.001891 0.000811 -0.009136 0.002494 -0.034880 4 C -0.001711 0.000051 0.000275 -0.032379 0.401329 5 C 0.000000 -0.001278 -0.000193 0.001719 0.000019 6 H 0.000000 0.002249 -0.000141 -0.000020 0.000001 7 H 0.000000 0.000018 0.000008 -0.000037 -0.000005 8 C 0.000014 -0.000193 -0.001278 0.000019 0.001719 9 H 0.000001 -0.000141 0.002249 0.000001 -0.000020 10 H 0.000000 0.000008 0.000018 -0.000005 -0.000037 11 H 0.002109 -0.000008 -0.000080 -0.000030 -0.001852 12 H 0.000000 -0.000080 -0.000008 -0.001852 -0.000030 13 C 0.003589 0.388029 -0.024915 0.001085 -0.000164 14 C -0.083333 -0.024915 0.388029 -0.000164 0.001085 15 C -0.001246 -0.022750 0.002087 0.000565 0.000059 16 C 0.576791 0.002087 -0.022750 0.000059 0.000565 17 O -0.045412 0.001413 0.001413 -0.000192 -0.000192 18 O -0.000001 -0.000842 -0.000002 0.000231 0.000000 19 O 8.142934 -0.000002 -0.000842 0.000000 0.000231 20 H -0.000002 0.377861 -0.000139 -0.000006 0.000000 21 H -0.000842 -0.000139 0.377861 0.000000 -0.000006 22 H 0.000000 -0.000006 0.000000 0.394737 -0.001444 23 H 0.000231 0.000000 -0.000006 -0.001444 0.394737 Mulliken atomic charges: 1 1 C -0.223835 2 C -0.248979 3 C -0.248979 4 C -0.223835 5 C -0.419414 6 H 0.224140 7 H 0.249710 8 C -0.419414 9 H 0.224140 10 H 0.249710 11 H 0.267856 12 H 0.267856 13 C -0.372308 14 C -0.372308 15 C 0.914843 16 C 0.914843 17 O -0.712243 18 O -0.591350 19 O -0.591350 20 H 0.286688 21 H 0.286688 22 H 0.268769 23 H 0.268769 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044934 2 C 0.018878 3 C 0.018878 4 C 0.044934 5 C 0.054436 8 C 0.054436 13 C -0.085620 14 C -0.085620 15 C 0.914843 16 C 0.914843 17 O -0.712243 18 O -0.591350 19 O -0.591350 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1865.9022 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1927 Y= -6.4447 Z= 0.0000 Tot= 6.8075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.2521 YY= -85.2448 ZZ= -85.1335 XY= 0.7210 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2914 YY= -4.7013 ZZ= -4.5901 XY= 0.7210 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4513 YYY= -15.6102 ZZZ= 0.0000 XYY= 12.5394 XXY= 9.3158 XXZ= 0.0000 XZZ= 2.4385 YZZ= -32.3452 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.8960 YYYY= -1235.4535 ZZZZ= -860.5381 XXXY= -23.6392 XXXZ= 0.0000 YYYX= 5.0815 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -276.8977 XXZZ= -179.0604 YYZZ= -395.6972 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7016 N-N= 8.244001157505D+02 E-N=-3.065936321503D+03 KE= 6.043909287168D+02 Symmetry A' KE= 3.406492589809D+02 Symmetry A" KE= 2.637416697359D+02 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0\ \# opt=(calcfc,modredundant,noeigen) hf/3-21g\\MS_ENDO_TS_FROZEN_HF321 G_OPT\\0,1\C,-1.3089100658,-1.1561900478,-0.6928860066\C,-1.3505123383 ,0.0549476416,-1.3557785196\C,-1.3505123383,0.0549476416,1.3557785196\ C,-1.3089100658,-1.1561900478,0.6928860066\C,-2.1704996964,1.196261651 6,-0.7800545691\H,-1.8265056872,2.1449850077,-1.1691189358\H,-3.188581 9416,1.0627027834,-1.1302476079\C,-2.1704996964,1.1962616516,0.7800545 691\H,-1.8265056872,2.1449850077,1.1691189358\H,-3.1885819416,1.062702 7834,1.1302476079\H,-1.1813833078,0.0729916535,2.416244587\H,-1.181383 3078,0.0729916535,-2.416244587\C,0.5840042138,0.8645963642,-0.69086203 27\C,0.5840042138,0.8645963642,0.6908620327\C,1.3806188104,-0.29698185 83,-1.1478583755\C,1.3806188104,-0.2969818583,1.1478583755\O,1.7214259 997,-1.0106546125,0.\O,1.7044630103,-0.6490632253,-2.2396788873\O,1.70 44630103,-0.6490632253,2.2396788873\H,0.4686277427,1.7159546171,-1.321 7920466\H,0.4686277427,1.7159546171,1.3217920466\H,-1.0534320883,-2.05 05345674,-1.226156967\H,-1.0534320883,-2.0505345674,1.226156967\\Versi on=EM64L-G09RevC.01\State=1-A'\HF=-605.6107979\RMSD=5.008e-09\RMSF=1.8 49e-03\Dipole=-2.1366971,1.6148183,0.\Quadrupole=-2.1512137,5.5638272, -3.4126135,3.5304011,0.,0.\PG=CS [SG(O1),X(C10H10O2)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 13 minutes 9.3 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:43:05 2012.