Entering Link 1 = C:\G09W\l1.exe PID= 2376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB ------------------------------ # opt=(calcall,ts,noeigen) am1 ------------------------------ 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------ AM1_TS ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.14948 -0.35487 -0.37439 C -1.60061 -0.69796 -0.20308 C -2.18802 1.85378 -0.18105 C -3.48828 1.1427 -0.08509 H -3.33092 -0.57288 -1.40611 H -3.79017 -0.94515 0.24689 H -4.2515 1.4516 -0.76845 H -3.8253 1.31366 0.91596 C -0.97942 -0.01072 -1.37498 H -0.37883 -0.49216 -2.11823 C -1.30317 1.30635 -1.37472 H -0.9633 1.95761 -2.1527 H -2.25997 2.91436 -0.30308 H -1.5041 -1.76357 -0.21089 C -1.30904 1.33805 1.91149 H -2.02209 1.14312 2.6851 C -0.51393 0.14644 1.65736 H -0.50273 -0.64225 2.38037 C -0.36372 2.48337 2.24459 C 0.90576 0.74196 1.56628 O -0.7353 3.65495 2.51456 O 1.87949 0.13997 1.04376 O 1.01051 2.06323 2.17465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5956 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5624 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4938 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.9499 calculate D2E/DX2 analytically ! ! R8 R(2,17) 2.3141 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.8076 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.4851 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.5835 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.07 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.3275 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.9576 calculate D2E/DX2 analytically ! ! R15 R(4,7) 1.07 calculate D2E/DX2 analytically ! ! R16 R(4,8) 1.07 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.962 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.7061 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R20 R(9,11) 1.3563 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R22 R(13,15) 2.8798 calculate D2E/DX2 analytically ! ! R23 R(14,17) 2.8494 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R25 R(15,17) 1.4549 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.522 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R28 R(17,20) 1.5422 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.2584 calculate D2E/DX2 analytically ! ! R30 R(19,23) 1.4387 calculate D2E/DX2 analytically ! ! R31 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R32 R(20,23) 1.4584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 113.3717 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 102.9622 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 113.5955 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.6973 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 106.9423 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 110.2391 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 102.7389 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 107.5116 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 91.4039 calculate D2E/DX2 analytically ! ! A10 A(1,2,17) 117.6248 calculate D2E/DX2 analytically ! ! A11 A(1,2,18) 118.3007 calculate D2E/DX2 analytically ! ! A12 A(9,2,14) 114.515 calculate D2E/DX2 analytically ! ! A13 A(9,2,15) 101.755 calculate D2E/DX2 analytically ! ! A14 A(9,2,17) 105.5192 calculate D2E/DX2 analytically ! ! A15 A(9,2,18) 123.3758 calculate D2E/DX2 analytically ! ! A16 A(14,2,15) 133.1323 calculate D2E/DX2 analytically ! ! A17 A(14,2,18) 89.496 calculate D2E/DX2 analytically ! ! A18 A(15,2,18) 44.6064 calculate D2E/DX2 analytically ! ! A19 A(4,3,11) 111.8651 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 115.0303 calculate D2E/DX2 analytically ! ! A21 A(4,3,16) 82.6144 calculate D2E/DX2 analytically ! ! A22 A(11,3,13) 107.1136 calculate D2E/DX2 analytically ! ! A23 A(11,3,15) 112.9598 calculate D2E/DX2 analytically ! ! A24 A(11,3,16) 128.0311 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 110.6378 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 104.8991 calculate D2E/DX2 analytically ! ! A27 A(1,4,7) 108.2477 calculate D2E/DX2 analytically ! ! A28 A(1,4,8) 113.2456 calculate D2E/DX2 analytically ! ! A29 A(1,4,15) 91.6324 calculate D2E/DX2 analytically ! ! A30 A(3,4,7) 116.4239 calculate D2E/DX2 analytically ! ! A31 A(3,4,8) 105.0529 calculate D2E/DX2 analytically ! ! A32 A(7,4,8) 109.0692 calculate D2E/DX2 analytically ! ! A33 A(7,4,15) 159.4285 calculate D2E/DX2 analytically ! ! A34 A(2,9,10) 124.8438 calculate D2E/DX2 analytically ! ! A35 A(2,9,11) 110.3245 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 124.8236 calculate D2E/DX2 analytically ! ! A37 A(3,11,9) 117.9854 calculate D2E/DX2 analytically ! ! A38 A(3,11,12) 121.0082 calculate D2E/DX2 analytically ! ! A39 A(9,11,12) 121.004 calculate D2E/DX2 analytically ! ! A40 A(2,15,3) 58.0716 calculate D2E/DX2 analytically ! ! A41 A(2,15,4) 53.0277 calculate D2E/DX2 analytically ! ! A42 A(2,15,8) 68.7872 calculate D2E/DX2 analytically ! ! A43 A(2,15,13) 78.1068 calculate D2E/DX2 analytically ! ! A44 A(2,15,16) 109.0667 calculate D2E/DX2 analytically ! ! A45 A(2,15,19) 137.534 calculate D2E/DX2 analytically ! ! A46 A(3,15,8) 47.1648 calculate D2E/DX2 analytically ! ! A47 A(3,15,17) 103.3461 calculate D2E/DX2 analytically ! ! A48 A(3,15,19) 105.3424 calculate D2E/DX2 analytically ! ! A49 A(4,15,13) 43.5154 calculate D2E/DX2 analytically ! ! A50 A(4,15,16) 89.143 calculate D2E/DX2 analytically ! ! A51 A(4,15,17) 103.3162 calculate D2E/DX2 analytically ! ! A52 A(4,15,19) 130.8541 calculate D2E/DX2 analytically ! ! A53 A(8,15,13) 54.1971 calculate D2E/DX2 analytically ! ! A54 A(8,15,16) 69.188 calculate D2E/DX2 analytically ! ! A55 A(8,15,17) 115.8822 calculate D2E/DX2 analytically ! ! A56 A(8,15,19) 131.6697 calculate D2E/DX2 analytically ! ! A57 A(13,15,16) 115.8268 calculate D2E/DX2 analytically ! ! A58 A(13,15,17) 119.6334 calculate D2E/DX2 analytically ! ! A59 A(13,15,19) 87.7931 calculate D2E/DX2 analytically ! ! A60 A(16,15,17) 109.9545 calculate D2E/DX2 analytically ! ! A61 A(16,15,19) 113.127 calculate D2E/DX2 analytically ! ! A62 A(17,15,19) 108.3686 calculate D2E/DX2 analytically ! ! A63 A(2,17,20) 121.7151 calculate D2E/DX2 analytically ! ! A64 A(14,17,15) 118.2704 calculate D2E/DX2 analytically ! ! A65 A(14,17,18) 87.2822 calculate D2E/DX2 analytically ! ! A66 A(14,17,20) 122.6845 calculate D2E/DX2 analytically ! ! A67 A(15,17,18) 119.4327 calculate D2E/DX2 analytically ! ! A68 A(15,17,20) 101.3697 calculate D2E/DX2 analytically ! ! A69 A(18,17,20) 108.3544 calculate D2E/DX2 analytically ! ! A70 A(15,19,21) 124.3444 calculate D2E/DX2 analytically ! ! A71 A(15,19,23) 111.2777 calculate D2E/DX2 analytically ! ! A72 A(21,19,23) 124.3569 calculate D2E/DX2 analytically ! ! A73 A(17,20,22) 123.5118 calculate D2E/DX2 analytically ! ! A74 A(17,20,23) 113.0368 calculate D2E/DX2 analytically ! ! A75 A(22,20,23) 123.4385 calculate D2E/DX2 analytically ! ! A76 A(19,23,20) 102.4884 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -70.8986 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 167.943 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 31.4859 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,17) 44.4371 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,18) 68.7697 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,9) 47.542 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) -73.6164 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,15) 149.9266 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,17) 162.8778 calculate D2E/DX2 analytically ! ! D10 D(5,1,2,18) -172.7896 calculate D2E/DX2 analytically ! ! D11 D(6,1,2,9) 166.7453 calculate D2E/DX2 analytically ! ! D12 D(6,1,2,14) 45.5869 calculate D2E/DX2 analytically ! ! D13 D(6,1,2,15) -90.8702 calculate D2E/DX2 analytically ! ! D14 D(6,1,2,17) -77.919 calculate D2E/DX2 analytically ! ! D15 D(6,1,2,18) -53.5864 calculate D2E/DX2 analytically ! ! D16 D(2,1,4,3) 18.3492 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,7) 143.2807 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,8) -95.6532 calculate D2E/DX2 analytically ! ! D19 D(2,1,4,15) -31.3458 calculate D2E/DX2 analytically ! ! D20 D(5,1,4,3) -96.1231 calculate D2E/DX2 analytically ! ! D21 D(5,1,4,7) 28.8084 calculate D2E/DX2 analytically ! ! D22 D(5,1,4,8) 149.8745 calculate D2E/DX2 analytically ! ! D23 D(5,1,4,15) -145.8181 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,3) 144.328 calculate D2E/DX2 analytically ! ! D25 D(6,1,4,7) -90.7405 calculate D2E/DX2 analytically ! ! D26 D(6,1,4,8) 30.3256 calculate D2E/DX2 analytically ! ! D27 D(6,1,4,15) 94.6329 calculate D2E/DX2 analytically ! ! D28 D(1,2,9,10) -123.4312 calculate D2E/DX2 analytically ! ! D29 D(1,2,9,11) 55.5753 calculate D2E/DX2 analytically ! ! D30 D(14,2,9,10) -7.1896 calculate D2E/DX2 analytically ! ! D31 D(14,2,9,11) 171.8169 calculate D2E/DX2 analytically ! ! D32 D(15,2,9,10) 142.3997 calculate D2E/DX2 analytically ! ! D33 D(15,2,9,11) -38.5938 calculate D2E/DX2 analytically ! ! D34 D(17,2,9,10) 112.7791 calculate D2E/DX2 analytically ! ! D35 D(17,2,9,11) -68.2145 calculate D2E/DX2 analytically ! ! D36 D(18,2,9,10) 99.5996 calculate D2E/DX2 analytically ! ! D37 D(18,2,9,11) -81.3939 calculate D2E/DX2 analytically ! ! D38 D(1,2,15,3) -54.0769 calculate D2E/DX2 analytically ! ! D39 D(1,2,15,4) -18.4542 calculate D2E/DX2 analytically ! ! D40 D(1,2,15,8) -2.2075 calculate D2E/DX2 analytically ! ! D41 D(1,2,15,13) -58.1836 calculate D2E/DX2 analytically ! ! D42 D(1,2,15,16) 55.2858 calculate D2E/DX2 analytically ! ! D43 D(1,2,15,19) -131.4212 calculate D2E/DX2 analytically ! ! D44 D(9,2,15,3) 49.2438 calculate D2E/DX2 analytically ! ! D45 D(9,2,15,4) 84.8665 calculate D2E/DX2 analytically ! ! D46 D(9,2,15,8) 101.1131 calculate D2E/DX2 analytically ! ! D47 D(9,2,15,13) 45.1371 calculate D2E/DX2 analytically ! ! D48 D(9,2,15,16) 158.6064 calculate D2E/DX2 analytically ! ! D49 D(9,2,15,19) -28.1006 calculate D2E/DX2 analytically ! ! D50 D(14,2,15,3) -169.8876 calculate D2E/DX2 analytically ! ! D51 D(14,2,15,4) -134.2649 calculate D2E/DX2 analytically ! ! D52 D(14,2,15,8) -118.0183 calculate D2E/DX2 analytically ! ! D53 D(14,2,15,13) -173.9943 calculate D2E/DX2 analytically ! ! D54 D(14,2,15,16) -60.525 calculate D2E/DX2 analytically ! ! D55 D(14,2,15,19) 112.768 calculate D2E/DX2 analytically ! ! D56 D(18,2,15,3) 175.3448 calculate D2E/DX2 analytically ! ! D57 D(18,2,15,4) -149.0325 calculate D2E/DX2 analytically ! ! D58 D(18,2,15,8) -132.7858 calculate D2E/DX2 analytically ! ! D59 D(18,2,15,13) 171.2381 calculate D2E/DX2 analytically ! ! D60 D(18,2,15,16) -75.2925 calculate D2E/DX2 analytically ! ! D61 D(18,2,15,19) 98.0004 calculate D2E/DX2 analytically ! ! D62 D(1,2,17,20) -138.0387 calculate D2E/DX2 analytically ! ! D63 D(9,2,17,20) -24.2339 calculate D2E/DX2 analytically ! ! D64 D(11,3,4,1) 39.9182 calculate D2E/DX2 analytically ! ! D65 D(11,3,4,7) -79.6878 calculate D2E/DX2 analytically ! ! D66 D(11,3,4,8) 159.553 calculate D2E/DX2 analytically ! ! D67 D(13,3,4,1) 162.4199 calculate D2E/DX2 analytically ! ! D68 D(13,3,4,7) 42.8139 calculate D2E/DX2 analytically ! ! D69 D(13,3,4,8) -77.9453 calculate D2E/DX2 analytically ! ! D70 D(16,3,4,1) -88.207 calculate D2E/DX2 analytically ! ! D71 D(16,3,4,7) 152.187 calculate D2E/DX2 analytically ! ! D72 D(16,3,4,8) 31.4278 calculate D2E/DX2 analytically ! ! D73 D(4,3,11,9) -58.2939 calculate D2E/DX2 analytically ! ! D74 D(4,3,11,12) 122.2671 calculate D2E/DX2 analytically ! ! D75 D(13,3,11,9) 174.7954 calculate D2E/DX2 analytically ! ! D76 D(13,3,11,12) -4.6436 calculate D2E/DX2 analytically ! ! D77 D(15,3,11,9) 53.1011 calculate D2E/DX2 analytically ! ! D78 D(15,3,11,12) -126.3378 calculate D2E/DX2 analytically ! ! D79 D(16,3,11,9) 39.6398 calculate D2E/DX2 analytically ! ! D80 D(16,3,11,12) -139.7992 calculate D2E/DX2 analytically ! ! D81 D(11,3,15,2) -48.5374 calculate D2E/DX2 analytically ! ! D82 D(11,3,15,8) -138.3289 calculate D2E/DX2 analytically ! ! D83 D(11,3,15,17) -25.2599 calculate D2E/DX2 analytically ! ! D84 D(11,3,15,19) 88.3767 calculate D2E/DX2 analytically ! ! D85 D(1,4,15,2) 18.8631 calculate D2E/DX2 analytically ! ! D86 D(1,4,15,13) 133.5852 calculate D2E/DX2 analytically ! ! D87 D(1,4,15,16) -95.9836 calculate D2E/DX2 analytically ! ! D88 D(1,4,15,17) 14.3327 calculate D2E/DX2 analytically ! ! D89 D(1,4,15,19) 143.5922 calculate D2E/DX2 analytically ! ! D90 D(7,4,15,2) -146.475 calculate D2E/DX2 analytically ! ! D91 D(7,4,15,13) -31.753 calculate D2E/DX2 analytically ! ! D92 D(7,4,15,16) 98.6783 calculate D2E/DX2 analytically ! ! D93 D(7,4,15,17) -151.0055 calculate D2E/DX2 analytically ! ! D94 D(7,4,15,19) -21.7459 calculate D2E/DX2 analytically ! ! D95 D(2,9,11,3) 1.8094 calculate D2E/DX2 analytically ! ! D96 D(2,9,11,12) -178.7516 calculate D2E/DX2 analytically ! ! D97 D(10,9,11,3) -179.1839 calculate D2E/DX2 analytically ! ! D98 D(10,9,11,12) 0.2551 calculate D2E/DX2 analytically ! ! D99 D(3,15,17,14) -37.3176 calculate D2E/DX2 analytically ! ! D100 D(3,15,17,18) -141.2992 calculate D2E/DX2 analytically ! ! D101 D(3,15,17,20) 99.8681 calculate D2E/DX2 analytically ! ! D102 D(4,15,17,14) -6.8482 calculate D2E/DX2 analytically ! ! D103 D(4,15,17,18) -110.8299 calculate D2E/DX2 analytically ! ! D104 D(4,15,17,20) 130.3374 calculate D2E/DX2 analytically ! ! D105 D(8,15,17,14) 11.2633 calculate D2E/DX2 analytically ! ! D106 D(8,15,17,18) -92.7183 calculate D2E/DX2 analytically ! ! D107 D(8,15,17,20) 148.449 calculate D2E/DX2 analytically ! ! D108 D(13,15,17,14) -50.5685 calculate D2E/DX2 analytically ! ! D109 D(13,15,17,18) -154.5502 calculate D2E/DX2 analytically ! ! D110 D(13,15,17,20) 86.6172 calculate D2E/DX2 analytically ! ! D111 D(16,15,17,14) 87.1417 calculate D2E/DX2 analytically ! ! D112 D(16,15,17,18) -16.8399 calculate D2E/DX2 analytically ! ! D113 D(16,15,17,20) -135.6726 calculate D2E/DX2 analytically ! ! D114 D(19,15,17,14) -148.7439 calculate D2E/DX2 analytically ! ! D115 D(19,15,17,18) 107.2745 calculate D2E/DX2 analytically ! ! D116 D(19,15,17,20) -11.5582 calculate D2E/DX2 analytically ! ! D117 D(2,15,19,21) 129.0266 calculate D2E/DX2 analytically ! ! D118 D(2,15,19,23) -49.3682 calculate D2E/DX2 analytically ! ! D119 D(3,15,19,21) 69.8566 calculate D2E/DX2 analytically ! ! D120 D(3,15,19,23) -108.5382 calculate D2E/DX2 analytically ! ! D121 D(4,15,19,21) 52.4891 calculate D2E/DX2 analytically ! ! D122 D(4,15,19,23) -125.9058 calculate D2E/DX2 analytically ! ! D123 D(8,15,19,21) 24.2533 calculate D2E/DX2 analytically ! ! D124 D(8,15,19,23) -154.1416 calculate D2E/DX2 analytically ! ! D125 D(13,15,19,21) 59.366 calculate D2E/DX2 analytically ! ! D126 D(13,15,19,23) -119.0288 calculate D2E/DX2 analytically ! ! D127 D(16,15,19,21) -57.8673 calculate D2E/DX2 analytically ! ! D128 D(16,15,19,23) 123.7379 calculate D2E/DX2 analytically ! ! D129 D(17,15,19,21) 179.9356 calculate D2E/DX2 analytically ! ! D130 D(17,15,19,23) 1.5408 calculate D2E/DX2 analytically ! ! D131 D(2,17,20,22) -52.1442 calculate D2E/DX2 analytically ! ! D132 D(2,17,20,23) 129.1244 calculate D2E/DX2 analytically ! ! D133 D(14,17,20,22) -27.5512 calculate D2E/DX2 analytically ! ! D134 D(14,17,20,23) 153.7174 calculate D2E/DX2 analytically ! ! D135 D(15,17,20,22) -162.2211 calculate D2E/DX2 analytically ! ! D136 D(15,17,20,23) 19.0475 calculate D2E/DX2 analytically ! ! D137 D(18,17,20,22) 71.2793 calculate D2E/DX2 analytically ! ! D138 D(18,17,20,23) -107.4522 calculate D2E/DX2 analytically ! ! D139 D(15,19,23,20) 9.9242 calculate D2E/DX2 analytically ! ! D140 D(21,19,23,20) -168.4704 calculate D2E/DX2 analytically ! ! D141 D(17,20,23,19) -18.1009 calculate D2E/DX2 analytically ! ! D142 D(22,20,23,19) 163.1666 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.149481 -0.354874 -0.374389 2 6 0 -1.600608 -0.697956 -0.203081 3 6 0 -2.188025 1.853779 -0.181049 4 6 0 -3.488282 1.142696 -0.085089 5 1 0 -3.330915 -0.572876 -1.406114 6 1 0 -3.790172 -0.945150 0.246891 7 1 0 -4.251497 1.451598 -0.768450 8 1 0 -3.825296 1.313662 0.915957 9 6 0 -0.979420 -0.010723 -1.374984 10 1 0 -0.378833 -0.492159 -2.118229 11 6 0 -1.303172 1.306347 -1.374722 12 1 0 -0.963300 1.957608 -2.152699 13 1 0 -2.259970 2.914360 -0.303079 14 1 0 -1.504099 -1.763566 -0.210888 15 6 0 -1.309044 1.338048 1.911489 16 1 0 -2.022089 1.143123 2.685098 17 6 0 -0.513933 0.146442 1.657361 18 1 0 -0.502733 -0.642251 2.380367 19 6 0 -0.363723 2.483365 2.244586 20 6 0 0.905760 0.741960 1.566280 21 8 0 -0.735301 3.654952 2.514556 22 8 0 1.879492 0.139974 1.043758 23 8 0 1.010506 2.063230 2.174646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.595638 0.000000 3 C 2.416593 2.618567 0.000000 4 C 1.562432 2.639173 1.485098 0.000000 5 H 1.070000 2.111137 2.948836 2.170958 0.000000 6 H 1.070000 2.248949 3.253307 2.135521 1.755543 7 H 2.152455 3.459398 2.182820 1.070000 2.313564 8 H 2.214888 3.201263 2.043479 1.070000 3.032400 9 C 2.414289 1.493827 2.522413 3.047719 2.417957 10 H 3.276632 2.280982 3.539670 4.058951 3.037831 11 C 2.677533 2.340607 1.583509 2.542566 2.764816 12 H 3.645455 3.355471 2.323388 3.363722 3.544903 13 H 3.388835 3.673361 1.070000 2.166810 3.811092 14 H 2.172194 1.070000 3.681552 3.521245 2.486678 15 C 3.387984 2.949869 2.327510 2.962021 4.329675 16 H 3.588239 3.450912 2.957594 3.134271 4.625547 17 C 3.365329 2.314112 3.016179 3.588232 4.223469 18 H 3.830998 2.807604 3.953635 4.263568 4.726613 19 C 4.761835 4.200210 3.099704 4.121608 5.610031 20 C 4.627550 3.389082 3.723010 4.711180 5.339789 21 O 5.500270 5.204048 3.552594 4.544061 6.323242 22 O 5.248484 3.790492 4.580608 5.576087 5.801584 23 O 5.445209 4.482817 3.977910 5.117898 6.214405 6 7 8 9 10 6 H 0.000000 7 H 2.643509 0.000000 8 H 2.356080 1.742958 0.000000 9 C 3.376974 3.634934 3.886053 0.000000 10 H 4.175671 4.538460 4.934103 1.070000 0.000000 11 C 3.726129 3.013517 3.407106 1.356277 2.154490 12 H 4.709059 3.603391 4.245272 2.116465 2.518759 13 H 4.188055 2.514442 2.549221 3.368218 4.293927 14 H 2.470930 4.265718 4.015851 2.168609 2.553557 15 C 3.760303 3.981583 2.706142 3.567735 4.522563 16 H 3.664949 4.122185 2.531896 4.347732 5.333515 17 C 3.730247 4.642992 3.588482 3.071887 3.831597 18 H 3.930741 5.324705 4.124259 3.837801 4.502804 19 C 5.242714 5.025705 3.887923 4.438563 5.280921 20 C 5.161289 5.705423 4.809641 3.573719 4.092534 21 O 5.969546 5.291175 4.193474 5.350260 6.228025 22 O 5.827313 6.526368 5.825674 3.747853 3.936722 23 O 5.984404 6.060081 5.052834 4.567379 5.185465 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 2.156290 2.453124 0.000000 14 H 3.289263 4.232048 4.739497 0.000000 15 C 3.286370 4.125653 2.879815 3.763316 0.000000 16 H 4.126212 5.018834 3.481820 4.135685 1.070000 17 C 3.340929 4.242500 3.814884 2.849371 1.454891 18 H 4.305628 5.245958 4.789389 2.995778 2.188965 19 C 3.920118 4.469007 3.205013 5.036490 1.521951 20 C 3.721211 4.336126 4.270324 3.904281 2.319449 21 O 4.578745 4.971542 3.288185 6.113873 2.461892 22 O 4.163991 4.647859 5.162008 4.079987 3.514982 23 O 4.303951 4.757413 4.190412 5.163176 2.444473 16 17 18 19 20 16 H 0.000000 17 C 2.079459 0.000000 18 H 2.364077 1.070000 0.000000 19 C 2.177264 2.414251 3.131650 0.000000 20 C 3.159903 1.542227 2.136031 2.259242 0.000000 21 O 2.827401 3.618485 4.305583 1.258400 3.475317 22 O 4.350016 2.470836 2.841372 3.459116 1.258400 23 O 3.209952 2.503113 3.106741 1.438718 1.458367 21 22 23 21 O 0.000000 22 O 4.621197 0.000000 23 O 2.386830 2.394359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.710802 -0.076583 -0.809104 2 6 0 -1.658783 1.105556 -0.604497 3 6 0 -1.130332 -1.098682 0.706597 4 6 0 -2.222959 -1.446319 -0.237242 5 1 0 -3.562579 0.261921 -0.257025 6 1 0 -2.975082 -0.242350 -1.832616 7 1 0 -3.067183 -1.955631 0.178435 8 1 0 -1.764914 -2.072528 -0.974098 9 6 0 -1.718889 1.348778 0.868170 10 1 0 -1.945137 2.290226 1.323568 11 6 0 -1.467287 0.201186 1.545826 12 1 0 -1.486895 0.177078 2.615374 13 1 0 -0.874351 -1.867236 1.405668 14 1 0 -1.981197 1.930880 -1.204321 15 6 0 0.604374 -0.775179 -0.811113 16 1 0 0.528377 -1.313624 -1.732634 17 6 0 0.563556 0.656332 -1.067664 18 1 0 0.741192 1.018147 -2.058843 19 6 0 1.878268 -1.087979 -0.039307 20 6 0 1.699957 1.161220 -0.155443 21 8 0 2.213879 -2.240019 0.339821 22 8 0 1.826222 2.362671 0.196897 23 8 0 2.630543 0.107741 0.233176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077675 0.6876975 0.5364891 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.8098697365 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.126880754485 A.U. after 17 cycles Convg = 0.3276D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=5.34D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=5.12D-02 Max=3.67D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.32D-02 Max=1.04D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.89D-03 Max=5.08D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.98D-04 Max=9.38D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.35D-04 Max=1.82D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.27D-05 Max=3.04D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.17D-06 Max=4.93D-05 LinEq1: Iter= 8 NonCon= 52 RMS=8.63D-07 Max=1.23D-05 LinEq1: Iter= 9 NonCon= 12 RMS=1.67D-07 Max=1.79D-06 LinEq1: Iter= 10 NonCon= 3 RMS=2.86D-08 Max=4.15D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.31D-09 Max=5.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 113.09 Bohr**3. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.49436 -1.43308 -1.40313 -1.34831 -1.22549 Alpha occ. eigenvalues -- -1.19627 -1.12000 -0.95112 -0.88175 -0.85915 Alpha occ. eigenvalues -- -0.80824 -0.80446 -0.67905 -0.66063 -0.65346 Alpha occ. eigenvalues -- -0.63310 -0.61728 -0.59790 -0.57967 -0.55221 Alpha occ. eigenvalues -- -0.54589 -0.53700 -0.52250 -0.51846 -0.50212 Alpha occ. eigenvalues -- -0.48022 -0.46356 -0.45160 -0.45051 -0.42991 Alpha occ. eigenvalues -- -0.42114 -0.41626 -0.37336 -0.33824 Alpha virt. eigenvalues -- -0.04590 -0.03907 0.02148 0.03780 0.04100 Alpha virt. eigenvalues -- 0.05473 0.09711 0.10620 0.10971 0.11352 Alpha virt. eigenvalues -- 0.11887 0.12751 0.13593 0.13892 0.14431 Alpha virt. eigenvalues -- 0.14748 0.15315 0.15440 0.16015 0.16097 Alpha virt. eigenvalues -- 0.16282 0.16377 0.16876 0.17785 0.18549 Alpha virt. eigenvalues -- 0.18853 0.22011 0.22513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156438 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.025574 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.012980 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153991 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.904057 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908035 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892700 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.898098 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149834 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844217 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165191 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856380 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.881550 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.885674 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206591 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856363 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.166670 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850573 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.700450 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.717528 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.277803 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.270039 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.219265 Mulliken atomic charges: 1 1 C -0.156438 2 C -0.025574 3 C -0.012980 4 C -0.153991 5 H 0.095943 6 H 0.091965 7 H 0.107300 8 H 0.101902 9 C -0.149834 10 H 0.155783 11 C -0.165191 12 H 0.143620 13 H 0.118450 14 H 0.114326 15 C -0.206591 16 H 0.143637 17 C -0.166670 18 H 0.149427 19 C 0.299550 20 C 0.282472 21 O -0.277803 22 O -0.270039 23 O -0.219265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031470 2 C 0.088752 3 C 0.105470 4 C 0.055210 9 C 0.005949 11 C -0.021571 15 C -0.062954 17 C -0.017242 19 C 0.299550 20 C 0.282472 21 O -0.277803 22 O -0.270039 23 O -0.219265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.086475 2 C 0.210083 3 C 0.269571 4 C -0.158962 5 H 0.032997 6 H 0.039147 7 H 0.070563 8 H 0.048969 9 C -0.207236 10 H 0.160749 11 C -0.234843 12 H 0.136140 13 H 0.008727 14 H 0.003568 15 C -0.184660 16 H 0.058436 17 C -0.129855 18 H 0.043774 19 C 1.107589 20 C 1.061278 21 O -0.722059 22 O -0.679256 23 O -0.848253 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.014331 2 C 0.213651 3 C 0.278297 4 C -0.039431 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.046487 10 H 0.000000 11 C -0.098703 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.126225 16 H 0.000000 17 C -0.086081 18 H 0.000000 19 C 1.107589 20 C 1.061278 21 O -0.722059 22 O -0.679256 23 O -0.848253 Sum of APT charges= -0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0276 Y= -0.1937 Z= -1.7597 Tot= 6.2822 N-N= 4.498098697365D+02 E-N=-8.030788089521D+02 KE=-4.638831157284D+01 Exact polarizability: 136.842 -8.852 118.410 -13.231 -5.384 84.027 Approx polarizability: 99.745 -11.693 106.968 -15.482 -6.892 70.286 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046601722 0.034087891 0.048044100 2 6 -0.014567862 0.034621474 -0.029799976 3 6 0.050442469 -0.032351356 -0.055269196 4 6 0.061056893 -0.046226175 0.001260060 5 1 -0.010441996 -0.007681184 -0.033540187 6 1 -0.012826067 -0.022648349 0.020343152 7 1 -0.019673705 0.015398777 -0.024267745 8 1 -0.018630171 -0.001544652 0.034616586 9 6 -0.024022490 0.011923436 0.062837401 10 1 0.011610111 -0.010438642 -0.006642548 11 6 -0.032260963 0.011202935 0.070614617 12 1 0.004020430 0.019022537 -0.005709629 13 1 0.005295478 0.025389384 0.017242536 14 1 0.014110499 -0.020205599 0.018702912 15 6 0.022815146 0.006921842 -0.041482897 16 1 -0.034807699 0.010245824 0.002364216 17 6 0.000718442 0.045392286 -0.042012073 18 1 -0.009590110 -0.027225200 0.000182817 19 6 -0.029814722 0.039722672 -0.004115805 20 6 0.040245838 -0.043001001 -0.032728460 21 8 0.044850686 -0.067482574 -0.012192605 22 8 -0.047753438 0.057169107 0.041061549 23 8 -0.047378490 -0.032293431 -0.029508824 ------------------------------------------------------------------- Cartesian Forces: Max 0.070614617 RMS 0.032402775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081349034 RMS 0.013437907 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02467 -0.00347 0.00023 0.00158 0.00199 Eigenvalues --- 0.00389 0.00448 0.00583 0.00794 0.00879 Eigenvalues --- 0.01009 0.01089 0.01250 0.01315 0.01338 Eigenvalues --- 0.01624 0.01715 0.01909 0.02016 0.02148 Eigenvalues --- 0.02836 0.02858 0.03045 0.03152 0.03464 Eigenvalues --- 0.04285 0.04433 0.04474 0.05016 0.05654 Eigenvalues --- 0.05930 0.06057 0.07414 0.09356 0.09747 Eigenvalues --- 0.10722 0.11191 0.12213 0.14206 0.15733 Eigenvalues --- 0.17542 0.20238 0.20594 0.24514 0.25962 Eigenvalues --- 0.27345 0.28171 0.28890 0.29223 0.30544 Eigenvalues --- 0.31998 0.32634 0.33924 0.37321 0.39837 Eigenvalues --- 0.40237 0.41363 0.42362 0.44119 0.46839 Eigenvalues --- 0.63014 0.94642 0.95255 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R14 R22 1 -0.40571 -0.35808 -0.29205 -0.24907 -0.24435 R7 R9 R17 R11 D138 1 -0.21818 -0.20785 -0.17047 0.12539 0.10202 RFO step: Lambda0=1.175772559D-02 Lambda=-1.19027235D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.01953943 RMS(Int)= 0.00057251 Iteration 2 RMS(Cart)= 0.00041576 RMS(Int)= 0.00028399 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01532 -0.02830 0.00000 -0.03044 -0.03086 2.98446 R2 2.95257 -0.01114 0.00000 -0.01132 -0.01130 2.94127 R3 2.02201 0.03568 0.00000 0.02326 0.02326 2.04527 R4 2.02201 0.03199 0.00000 0.01959 0.01959 2.04159 R5 2.82292 -0.04197 0.00000 -0.04265 -0.04249 2.78043 R6 2.02201 0.02331 0.00000 0.01668 0.01666 2.03866 R7 5.57445 -0.01907 0.00000 -0.01339 -0.01372 5.56073 R8 4.37304 -0.02691 0.00000 -0.02757 -0.02733 4.34570 R9 5.30560 -0.01314 0.00000 -0.05138 -0.05139 5.25422 R10 2.80643 0.00700 0.00000 0.00382 0.00495 2.81138 R11 2.99240 -0.07395 0.00000 -0.12276 -0.12248 2.86992 R12 2.02201 0.01974 0.00000 0.01432 0.01470 2.03671 R13 4.39836 -0.02244 0.00000 0.12456 0.12414 4.52250 R14 5.58904 -0.00336 0.00000 0.11499 0.11467 5.70371 R15 2.02201 0.03398 0.00000 0.02125 0.02125 2.04326 R16 2.02201 0.02699 0.00000 0.01946 0.01981 2.04182 R17 5.59741 -0.01932 0.00000 0.01244 0.01214 5.60955 R18 5.11387 -0.00705 0.00000 -0.01759 -0.01723 5.09663 R19 2.02201 0.01583 0.00000 0.01178 0.01178 2.03379 R20 2.56299 0.00906 0.00000 0.01735 0.01790 2.58090 R21 2.02201 0.01701 0.00000 0.01412 0.01412 2.03613 R22 5.44206 -0.00771 0.00000 0.10498 0.10473 5.54679 R23 5.38453 -0.00971 0.00000 -0.02988 -0.02987 5.35466 R24 2.02201 0.02558 0.00000 0.01477 0.01500 2.03701 R25 2.74935 -0.00396 0.00000 -0.02022 -0.02046 2.72888 R26 2.87607 -0.03411 0.00000 -0.02673 -0.02667 2.84940 R27 2.02201 0.02328 0.00000 0.01552 0.01543 2.03744 R28 2.91439 -0.02494 0.00000 -0.01484 -0.01490 2.89949 R29 2.37803 -0.07869 0.00000 -0.02411 -0.02411 2.35392 R30 2.71878 -0.03831 0.00000 -0.01344 -0.01340 2.70538 R31 2.37803 -0.08135 0.00000 -0.02441 -0.02441 2.35362 R32 2.75591 -0.04664 0.00000 -0.03458 -0.03463 2.72129 A1 1.97871 0.00389 0.00000 0.00554 0.00516 1.98387 A2 1.79703 -0.00023 0.00000 0.00187 0.00175 1.79878 A3 1.98261 -0.00470 0.00000 -0.00587 -0.00559 1.97702 A4 1.91458 -0.00599 0.00000 -0.01199 -0.01187 1.90271 A5 1.86649 0.00590 0.00000 0.01118 0.01129 1.87779 A6 1.92404 0.00050 0.00000 -0.00212 -0.00215 1.92189 A7 1.79313 0.00356 0.00000 0.01562 0.01510 1.80824 A8 1.87643 -0.00033 0.00000 0.00190 0.00182 1.87825 A9 1.59530 0.00060 0.00000 -0.00200 -0.00190 1.59340 A10 2.05294 0.00110 0.00000 -0.00637 -0.00629 2.04665 A11 2.06474 0.00040 0.00000 -0.00573 -0.00571 2.05903 A12 1.99866 0.01209 0.00000 0.01820 0.01811 2.01678 A13 1.77596 -0.01717 0.00000 -0.01388 -0.01374 1.76222 A14 1.84166 -0.01575 0.00000 -0.01725 -0.01694 1.82472 A15 2.15331 -0.00938 0.00000 -0.01067 -0.01028 2.14304 A16 2.32360 0.00144 0.00000 -0.01415 -0.01425 2.30935 A17 1.56200 -0.00468 0.00000 -0.01977 -0.01983 1.54217 A18 0.77853 0.00547 0.00000 0.00528 0.00523 0.78376 A19 1.95241 -0.00086 0.00000 0.02841 0.02722 1.97964 A20 2.00766 0.00480 0.00000 0.01569 0.01411 2.02177 A21 1.44189 -0.00405 0.00000 -0.04103 -0.04064 1.40125 A22 1.86948 0.00366 0.00000 0.03174 0.03115 1.90063 A23 1.97152 -0.00669 0.00000 -0.02360 -0.02359 1.94793 A24 2.23456 -0.00124 0.00000 -0.02442 -0.02435 2.21021 A25 1.93099 -0.00282 0.00000 -0.01886 -0.01861 1.91239 A26 1.83083 0.00258 0.00000 0.00670 0.00688 1.83772 A27 1.88928 0.00190 0.00000 -0.00174 -0.00218 1.88710 A28 1.97651 -0.00054 0.00000 0.00047 0.00044 1.97695 A29 1.59929 -0.00257 0.00000 -0.01457 -0.01453 1.58476 A30 2.03198 -0.00071 0.00000 -0.01645 -0.01675 2.01523 A31 1.83352 0.00117 0.00000 0.00933 0.00927 1.84279 A32 1.90362 -0.00423 0.00000 0.00177 0.00235 1.90597 A33 2.78255 0.00033 0.00000 0.02105 0.02092 2.80347 A34 2.17894 -0.00849 0.00000 -0.00718 -0.00719 2.17175 A35 1.92553 0.00747 0.00000 0.01707 0.01708 1.94261 A36 2.17858 0.00100 0.00000 -0.00983 -0.00985 2.16874 A37 2.05923 0.00551 0.00000 0.00982 0.00991 2.06914 A38 2.11199 -0.01315 0.00000 -0.00427 -0.00433 2.10767 A39 2.11192 0.00766 0.00000 -0.00561 -0.00566 2.10626 A40 1.01354 0.00317 0.00000 -0.00278 -0.00316 1.01038 A41 0.92551 -0.00190 0.00000 -0.00511 -0.00527 0.92024 A42 1.20056 0.00302 0.00000 0.00191 0.00182 1.20238 A43 1.36322 0.00749 0.00000 -0.00428 -0.00463 1.35859 A44 1.90357 0.00231 0.00000 -0.00270 -0.00273 1.90084 A45 2.40042 -0.00492 0.00000 -0.01304 -0.01314 2.38728 A46 0.82318 0.00846 0.00000 0.00242 0.00209 0.82527 A47 1.80373 -0.00168 0.00000 -0.01410 -0.01432 1.78941 A48 1.83857 -0.00616 0.00000 -0.01886 -0.01868 1.81989 A49 0.75949 0.00745 0.00000 -0.00120 -0.00145 0.75804 A50 1.55584 -0.00071 0.00000 -0.01121 -0.01093 1.54491 A51 1.80321 -0.00596 0.00000 -0.01175 -0.01182 1.79139 A52 2.28383 0.00051 0.00000 -0.01221 -0.01248 2.27136 A53 0.94592 0.00931 0.00000 -0.00579 -0.00607 0.93985 A54 1.20756 -0.00784 0.00000 -0.01191 -0.01160 1.19596 A55 2.02253 -0.00257 0.00000 -0.00096 -0.00097 2.02155 A56 2.29807 0.00314 0.00000 -0.01277 -0.01316 2.28491 A57 2.02156 -0.00362 0.00000 -0.01478 -0.01457 2.00698 A58 2.08800 0.00244 0.00000 -0.01334 -0.01356 2.07444 A59 1.53228 -0.00829 0.00000 -0.01252 -0.01245 1.51983 A60 1.91907 0.00485 0.00000 0.01851 0.01827 1.93734 A61 1.97444 0.00285 0.00000 0.01842 0.01819 1.99263 A62 1.89139 -0.00040 0.00000 0.00207 0.00190 1.89329 A63 2.12433 -0.00352 0.00000 -0.01538 -0.01549 2.10884 A64 2.06421 0.00775 0.00000 0.01494 0.01486 2.07906 A65 1.52336 -0.00584 0.00000 -0.02944 -0.02935 1.49401 A66 2.14125 -0.00418 0.00000 -0.01645 -0.01651 2.12473 A67 2.08449 -0.00040 0.00000 0.00832 0.00817 2.09267 A68 1.76924 -0.00069 0.00000 0.00888 0.00899 1.77823 A69 1.89114 0.00252 0.00000 0.01055 0.01023 1.90137 A70 2.17022 0.03271 0.00000 0.04336 0.04331 2.21353 A71 1.94216 -0.01119 0.00000 -0.01284 -0.01275 1.92941 A72 2.17044 -0.02155 0.00000 -0.03061 -0.03065 2.13978 A73 2.15569 0.03541 0.00000 0.04000 0.04003 2.19572 A74 1.97286 -0.01208 0.00000 -0.01579 -0.01586 1.95701 A75 2.15441 -0.02331 0.00000 -0.02413 -0.02410 2.13030 A76 1.78876 0.02485 0.00000 0.01978 0.01975 1.80851 D1 -1.23741 0.01821 0.00000 0.04065 0.04072 -1.19669 D2 2.93116 0.00274 0.00000 0.01109 0.01117 2.94232 D3 0.54953 0.00097 0.00000 0.02708 0.02723 0.57676 D4 0.77557 0.00178 0.00000 0.02691 0.02700 0.80257 D5 1.20026 0.00842 0.00000 0.03614 0.03622 1.23648 D6 0.82976 0.01282 0.00000 0.03021 0.03014 0.85991 D7 -1.28485 -0.00265 0.00000 0.00065 0.00059 -1.28426 D8 2.61671 -0.00441 0.00000 0.01664 0.01665 2.63336 D9 2.84275 -0.00361 0.00000 0.01647 0.01642 2.85917 D10 -3.01575 0.00304 0.00000 0.02570 0.02564 -2.99011 D11 2.91025 0.01090 0.00000 0.02585 0.02583 2.93608 D12 0.79564 -0.00457 0.00000 -0.00371 -0.00373 0.79191 D13 -1.58598 -0.00634 0.00000 0.01228 0.01233 -1.57365 D14 -1.35994 -0.00554 0.00000 0.01211 0.01210 -1.34784 D15 -0.93526 0.00111 0.00000 0.02134 0.02132 -0.91393 D16 0.32025 -0.00395 0.00000 0.01359 0.01328 0.33353 D17 2.50072 -0.00223 0.00000 -0.00302 -0.00382 2.49690 D18 -1.66946 -0.00660 0.00000 -0.00169 -0.00210 -1.67156 D19 -0.54709 -0.00093 0.00000 -0.02389 -0.02392 -0.57101 D20 -1.67767 -0.00214 0.00000 0.01564 0.01567 -1.66199 D21 0.50280 -0.00041 0.00000 -0.00097 -0.00143 0.50137 D22 2.61580 -0.00479 0.00000 0.00036 0.00029 2.61609 D23 -2.54501 0.00088 0.00000 -0.02184 -0.02153 -2.56654 D24 2.51900 -0.00288 0.00000 0.01828 0.01829 2.53729 D25 -1.58372 -0.00115 0.00000 0.00167 0.00119 -1.58253 D26 0.52928 -0.00553 0.00000 0.00300 0.00291 0.53220 D27 1.65166 0.00015 0.00000 -0.01920 -0.01891 1.63275 D28 -2.15428 -0.00431 0.00000 -0.02741 -0.02765 -2.18193 D29 0.96997 -0.00524 0.00000 -0.02406 -0.02460 0.94537 D30 -0.12548 0.00327 0.00000 -0.00678 -0.00672 -0.13220 D31 2.99877 0.00233 0.00000 -0.00342 -0.00367 2.99510 D32 2.48534 -0.00159 0.00000 -0.02547 -0.02553 2.45981 D33 -0.67359 -0.00252 0.00000 -0.02212 -0.02248 -0.69607 D34 1.96837 -0.00007 0.00000 -0.01986 -0.01997 1.94840 D35 -1.19057 -0.00101 0.00000 -0.01651 -0.01691 -1.20748 D36 1.73834 0.00049 0.00000 -0.02613 -0.02612 1.71222 D37 -1.42059 -0.00045 0.00000 -0.02278 -0.02307 -1.44366 D38 -0.94382 -0.00350 0.00000 -0.01931 -0.01909 -0.96291 D39 -0.32209 -0.00034 0.00000 -0.01322 -0.01326 -0.33535 D40 -0.03853 0.00498 0.00000 -0.01737 -0.01751 -0.05603 D41 -1.01549 -0.00258 0.00000 -0.01258 -0.01250 -1.02800 D42 0.96492 -0.00447 0.00000 -0.02926 -0.02904 0.93588 D43 -2.29373 -0.00122 0.00000 0.00519 0.00527 -2.28846 D44 0.85947 -0.00100 0.00000 -0.00479 -0.00505 0.85441 D45 1.48120 0.00216 0.00000 0.00130 0.00077 1.48197 D46 1.76476 0.00748 0.00000 -0.00285 -0.00347 1.76129 D47 0.78779 -0.00008 0.00000 0.00195 0.00153 0.78932 D48 2.76820 -0.00197 0.00000 -0.01474 -0.01501 2.75319 D49 -0.49045 0.00128 0.00000 0.01972 0.01930 -0.47114 D50 -2.96510 -0.00434 0.00000 -0.01316 -0.01305 -2.97815 D51 -2.34336 -0.00118 0.00000 -0.00707 -0.00723 -2.35059 D52 -2.05981 0.00414 0.00000 -0.01123 -0.01147 -2.07128 D53 -3.03677 -0.00342 0.00000 -0.00643 -0.00647 -3.04324 D54 -1.05636 -0.00531 0.00000 -0.02311 -0.02301 -1.07937 D55 1.96817 -0.00205 0.00000 0.01134 0.01130 1.97948 D56 3.06034 0.00120 0.00000 -0.00807 -0.00789 3.05246 D57 -2.60111 0.00437 0.00000 -0.00198 -0.00206 -2.60317 D58 -2.31755 0.00969 0.00000 -0.00613 -0.00630 -2.32385 D59 2.98867 0.00212 0.00000 -0.00133 -0.00130 2.98737 D60 -1.31410 0.00024 0.00000 -0.01802 -0.01784 -1.33195 D61 1.71043 0.00349 0.00000 0.01644 0.01647 1.72690 D62 -2.40923 -0.00113 0.00000 -0.01593 -0.01569 -2.42492 D63 -0.42296 -0.00703 0.00000 -0.01181 -0.01186 -0.43482 D64 0.69670 -0.00276 0.00000 -0.03217 -0.03325 0.66346 D65 -1.39081 -0.00660 0.00000 -0.02514 -0.02562 -1.41643 D66 2.78473 -0.00165 0.00000 -0.02427 -0.02516 2.75956 D67 2.83476 0.00518 0.00000 0.04573 0.04549 2.88025 D68 0.74724 0.00134 0.00000 0.05276 0.05312 0.80036 D69 -1.36040 0.00629 0.00000 0.05363 0.05357 -1.30683 D70 -1.53950 0.00037 0.00000 0.00689 0.00652 -1.53298 D71 2.65616 -0.00347 0.00000 0.01392 0.01415 2.67032 D72 0.54852 0.00148 0.00000 0.01479 0.01461 0.56313 D73 -1.01742 0.01064 0.00000 0.04475 0.04526 -0.97216 D74 2.13396 0.00902 0.00000 0.05130 0.05178 2.18574 D75 3.05075 0.00242 0.00000 -0.01807 -0.01860 3.03215 D76 -0.08105 0.00080 0.00000 -0.01152 -0.01208 -0.09313 D77 0.92679 0.00371 0.00000 -0.00794 -0.00772 0.91907 D78 -2.20501 0.00208 0.00000 -0.00139 -0.00120 -2.20621 D79 0.69184 0.00372 0.00000 0.00001 -0.00005 0.69179 D80 -2.43996 0.00210 0.00000 0.00657 0.00647 -2.43349 D81 -0.84714 -0.00419 0.00000 -0.00295 -0.00322 -0.85036 D82 -2.41429 -0.00054 0.00000 -0.00688 -0.00756 -2.42186 D83 -0.44087 -0.00371 0.00000 0.00425 0.00380 -0.43707 D84 1.54247 -0.00716 0.00000 -0.00629 -0.00646 1.53601 D85 0.32922 -0.00160 0.00000 0.01127 0.01119 0.34041 D86 2.33150 0.00615 0.00000 0.01217 0.01198 2.34348 D87 -1.67523 -0.00590 0.00000 0.00355 0.00354 -1.67169 D88 0.25015 -0.00151 0.00000 0.01901 0.01895 0.26910 D89 2.50616 -0.00946 0.00000 -0.00530 -0.00520 2.50096 D90 -2.55647 0.00208 0.00000 -0.03197 -0.03218 -2.58866 D91 -0.55419 0.00982 0.00000 -0.03107 -0.03139 -0.58558 D92 1.72226 -0.00223 0.00000 -0.03969 -0.03983 1.68243 D93 -2.63554 0.00217 0.00000 -0.02423 -0.02443 -2.65997 D94 -0.37954 -0.00579 0.00000 -0.04854 -0.04857 -0.42811 D95 0.03158 0.00249 0.00000 -0.00111 -0.00099 0.03059 D96 -3.11980 0.00399 0.00000 -0.00765 -0.00750 -3.12730 D97 -3.12735 0.00144 0.00000 0.00228 0.00209 -3.12526 D98 0.00445 0.00294 0.00000 -0.00427 -0.00442 0.00003 D99 -0.65131 -0.00604 0.00000 -0.01775 -0.01758 -0.66889 D100 -2.46614 -0.00348 0.00000 0.00530 0.00560 -2.46054 D101 1.74303 -0.00594 0.00000 -0.01929 -0.01900 1.72403 D102 -0.11952 -0.00286 0.00000 -0.01545 -0.01564 -0.13516 D103 -1.93435 -0.00030 0.00000 0.00760 0.00754 -1.92680 D104 2.27482 -0.00276 0.00000 -0.01699 -0.01705 2.25776 D105 0.19658 0.00297 0.00000 -0.02110 -0.02147 0.17511 D106 -1.61824 0.00553 0.00000 0.00194 0.00170 -1.61654 D107 2.59092 0.00307 0.00000 -0.02265 -0.02289 2.56803 D108 -0.88259 -0.00759 0.00000 -0.01065 -0.01064 -0.89323 D109 -2.69741 -0.00503 0.00000 0.01240 0.01254 -2.68487 D110 1.51175 -0.00749 0.00000 -0.01219 -0.01206 1.49970 D111 1.52091 -0.00464 0.00000 -0.02734 -0.02758 1.49333 D112 -0.29391 -0.00207 0.00000 -0.00430 -0.00440 -0.29831 D113 -2.36793 -0.00454 0.00000 -0.02889 -0.02899 -2.39693 D114 -2.59607 0.00178 0.00000 0.00895 0.00893 -2.58714 D115 1.87229 0.00435 0.00000 0.03200 0.03210 1.90440 D116 -0.20173 0.00188 0.00000 0.00741 0.00751 -0.19422 D117 2.25194 0.00154 0.00000 -0.00809 -0.00811 2.24383 D118 -0.86164 0.00312 0.00000 -0.00414 -0.00413 -0.86577 D119 1.21923 0.00192 0.00000 0.01270 0.01267 1.23190 D120 -1.89435 0.00350 0.00000 0.01665 0.01664 -1.87771 D121 0.91611 0.00722 0.00000 0.01951 0.01944 0.93555 D122 -2.19747 0.00880 0.00000 0.02346 0.02341 -2.17406 D123 0.42330 -0.00258 0.00000 0.02145 0.02136 0.44466 D124 -2.69028 -0.00100 0.00000 0.02539 0.02533 -2.66495 D125 1.03613 -0.00247 0.00000 0.00748 0.00758 1.04371 D126 -2.07744 -0.00089 0.00000 0.01142 0.01155 -2.06589 D127 -1.00997 0.00483 0.00000 0.02627 0.02641 -0.98357 D128 2.15963 0.00641 0.00000 0.03022 0.03038 2.19001 D129 3.14047 -0.00294 0.00000 -0.01096 -0.01104 3.12943 D130 0.02689 -0.00136 0.00000 -0.00701 -0.00706 0.01983 D131 -0.91009 -0.00175 0.00000 0.00801 0.00791 -0.90218 D132 2.25365 -0.00236 0.00000 0.00455 0.00439 2.25804 D133 -0.48086 0.00321 0.00000 0.01143 0.01137 -0.46949 D134 2.68288 0.00260 0.00000 0.00796 0.00785 2.69072 D135 -2.83129 -0.00383 0.00000 -0.00569 -0.00555 -2.83684 D136 0.33244 -0.00444 0.00000 -0.00915 -0.00907 0.32337 D137 1.24406 -0.00423 0.00000 -0.02559 -0.02559 1.21847 D138 -1.87539 -0.00484 0.00000 -0.02906 -0.02911 -1.90450 D139 0.17321 0.00238 0.00000 0.00436 0.00447 0.17768 D140 -2.94036 0.00292 0.00000 0.00689 0.00685 -2.93352 D141 -0.31592 -0.00060 0.00000 0.00354 0.00342 -0.31251 D142 2.84779 -0.00206 0.00000 -0.00086 -0.00089 2.84691 Item Value Threshold Converged? Maximum Force 0.081349 0.000450 NO RMS Force 0.013438 0.000300 NO Maximum Displacement 0.103625 0.001800 NO RMS Displacement 0.019565 0.001200 NO Predicted change in Energy=-3.264793D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.137614 -0.356903 -0.356224 2 6 0 -1.601955 -0.690621 -0.199391 3 6 0 -2.193670 1.868378 -0.235886 4 6 0 -3.482054 1.138142 -0.094018 5 1 0 -3.332986 -0.586782 -1.395635 6 1 0 -3.771782 -0.954851 0.282115 7 1 0 -4.260491 1.430173 -0.785281 8 1 0 -3.814074 1.328857 0.916346 9 6 0 -0.978620 0.005947 -1.335655 10 1 0 -0.350365 -0.468202 -2.069658 11 6 0 -1.313992 1.329798 -1.350575 12 1 0 -0.949507 1.980542 -2.128155 13 1 0 -2.269052 2.938758 -0.336947 14 1 0 -1.499606 -1.764569 -0.199047 15 6 0 -1.311617 1.327731 1.922148 16 1 0 -2.045116 1.136886 2.688638 17 6 0 -0.525697 0.146690 1.652354 18 1 0 -0.516843 -0.666332 2.360420 19 6 0 -0.372748 2.465205 2.235605 20 6 0 0.890269 0.727502 1.543217 21 8 0 -0.687042 3.639779 2.506196 22 8 0 1.871531 0.162659 1.024269 23 8 0 0.988896 2.032803 2.143375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.579307 0.000000 3 C 2.420204 2.626772 0.000000 4 C 1.556455 2.624928 1.487718 0.000000 5 H 1.082308 2.106715 2.944634 2.166054 0.000000 6 H 1.080365 2.238262 3.275574 2.146168 1.772812 7 H 2.153737 3.450919 2.183028 1.081245 2.302369 8 H 2.217841 3.196346 2.060202 1.080484 3.040785 9 C 2.398375 1.471343 2.480824 3.015081 2.428573 10 H 3.273683 2.261382 3.495725 4.036208 3.060130 11 C 2.675685 2.343126 1.518695 2.513198 2.784177 12 H 3.659398 3.358709 2.267422 3.355763 3.578925 13 H 3.408248 3.692740 1.077780 2.184630 3.831737 14 H 2.165479 1.078814 3.698835 3.516655 2.486019 15 C 3.370939 2.942612 2.393204 2.968445 4.331163 16 H 3.563165 3.446286 3.018276 3.131768 4.616376 17 C 3.333182 2.299648 3.051523 3.573911 4.208217 18 H 3.787392 2.780412 3.997162 4.251220 4.695204 19 C 4.725077 4.171257 3.127335 4.105609 5.591380 20 C 4.583410 3.355434 3.738647 4.686830 5.310374 21 O 5.492924 5.187449 3.595386 4.564142 6.331597 22 O 5.221804 3.780282 4.585119 5.555448 5.788315 23 O 5.383936 4.429232 3.977014 5.078951 6.169722 6 7 8 9 10 6 H 0.000000 7 H 2.658291 0.000000 8 H 2.370519 1.762126 0.000000 9 C 3.367799 3.619670 3.855049 0.000000 10 H 4.180163 4.532388 4.913544 1.076234 0.000000 11 C 3.731760 3.001914 3.374810 1.365752 2.162975 12 H 4.731931 3.615083 4.230771 2.127893 2.521654 13 H 4.219197 2.538240 2.559222 3.356191 4.276800 14 H 2.459664 4.262926 4.021212 2.167494 2.549609 15 C 3.735278 4.004563 2.697022 3.531470 4.481505 16 H 3.626030 4.130619 2.511390 4.314090 5.299988 17 C 3.691615 4.640914 3.571085 3.025417 3.776533 18 H 3.872625 5.320307 4.115563 3.784992 4.437629 19 C 5.202532 5.031062 3.856741 4.378234 5.209670 20 C 5.114236 5.696137 4.783872 3.507320 4.002717 21 O 5.964293 5.337201 4.200752 5.296185 6.158514 22 O 5.800569 6.517879 5.804977 3.703668 3.860983 23 O 5.920677 6.041212 5.006961 4.481396 5.079201 11 12 13 14 15 11 C 0.000000 12 H 1.077473 0.000000 13 H 2.127988 2.422354 0.000000 14 H 3.306898 4.248520 4.767845 0.000000 15 C 3.272724 4.118523 2.935234 3.754613 0.000000 16 H 4.109380 5.011348 3.528605 4.129740 1.077938 17 C 3.322459 4.223135 3.846070 2.833565 1.444062 18 H 4.288527 5.228809 4.831428 2.953441 2.190898 19 C 3.877599 4.428312 3.230828 5.008824 1.507839 20 C 3.687215 4.293467 4.290219 3.867480 2.313474 21 O 4.539137 4.929418 3.328311 6.097998 2.465111 22 O 4.141214 4.604425 5.167597 4.071274 3.506566 23 O 4.243253 4.691066 4.193683 5.108778 2.416284 16 17 18 19 20 16 H 0.000000 17 C 2.088782 0.000000 18 H 2.386408 1.078165 0.000000 19 C 2.183228 2.395639 3.137334 0.000000 20 C 3.177431 1.534344 2.142558 2.257038 0.000000 21 O 2.853441 3.599549 4.311938 1.245642 3.449144 22 O 4.365703 2.478194 2.859519 3.435962 1.245484 23 O 3.210172 2.468302 3.098336 1.431626 1.440044 21 22 23 21 O 0.000000 22 O 4.564292 0.000000 23 O 2.350059 2.351357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.691198 -0.047462 -0.814103 2 6 0 -1.643756 1.113865 -0.594113 3 6 0 -1.166430 -1.093496 0.747396 4 6 0 -2.234650 -1.418462 -0.235766 5 1 0 -3.557219 0.296712 -0.263701 6 1 0 -2.947467 -0.200177 -1.852464 7 1 0 -3.103316 -1.918441 0.169859 8 1 0 -1.767671 -2.057755 -0.971076 9 6 0 -1.670387 1.332963 0.860582 10 1 0 -1.859894 2.282941 1.329528 11 6 0 -1.441341 0.171470 1.541574 12 1 0 -1.440743 0.156805 2.618946 13 1 0 -0.900510 -1.883643 1.430452 14 1 0 -1.954990 1.952744 -1.196820 15 6 0 0.600411 -0.774173 -0.834922 16 1 0 0.499997 -1.320149 -1.758923 17 6 0 0.558209 0.650286 -1.068267 18 1 0 0.716219 1.037013 -2.062206 19 6 0 1.854470 -1.094793 -0.061543 20 6 0 1.682372 1.153799 -0.153420 21 8 0 2.223035 -2.218117 0.330794 22 8 0 1.840286 2.328933 0.227830 23 8 0 2.590352 0.100431 0.220364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215870 0.6936741 0.5441810 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.3548503776 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.943524204886E-01 A.U. after 16 cycles Convg = 0.4559D-08 -V/T = 1.0020 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.30D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.96D-02 Max=4.41D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.35D-02 Max=1.19D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.38D-03 Max=5.02D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.93D-04 Max=1.04D-02 LinEq1: Iter= 5 NonCon= 72 RMS=1.51D-04 Max=2.60D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.06D-05 Max=6.40D-04 LinEq1: Iter= 7 NonCon= 72 RMS=8.18D-06 Max=1.42D-04 LinEq1: Iter= 8 NonCon= 68 RMS=1.39D-06 Max=1.74D-05 LinEq1: Iter= 9 NonCon= 16 RMS=2.53D-07 Max=2.70D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.17D-08 Max=3.52D-07 LinEq1: Iter= 11 NonCon= 0 RMS=9.11D-09 Max=5.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 113.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035979576 0.028095864 0.042462965 2 6 -0.015402034 0.023786178 -0.028767322 3 6 0.035304297 -0.022884903 -0.051360787 4 6 0.053391196 -0.038337890 0.005262503 5 1 -0.009715796 -0.007124225 -0.024803156 6 1 -0.008877435 -0.017362517 0.015728912 7 1 -0.014547413 0.012537672 -0.018230756 8 1 -0.015334569 -0.001694127 0.026556069 9 6 -0.018059729 0.008570738 0.050794386 10 1 0.010896110 -0.007234578 -0.003715699 11 6 -0.024760434 0.010449428 0.054916322 12 1 0.005498555 0.014731419 -0.003477805 13 1 0.003400441 0.019902646 0.017852255 14 1 0.013759679 -0.014096277 0.017611672 15 6 0.018520039 -0.001794542 -0.026980376 16 1 -0.030150200 0.010998287 -0.002881303 17 6 -0.000095932 0.039158634 -0.030641202 18 1 -0.010316472 -0.023267728 -0.005301215 19 6 -0.022366016 0.028763121 -0.007689697 20 6 0.027715649 -0.033241238 -0.026370269 21 8 0.032074313 -0.047981936 -0.007692520 22 8 -0.032537936 0.040624124 0.030288531 23 8 -0.034375888 -0.022598148 -0.023561508 ------------------------------------------------------------------- Cartesian Forces: Max 0.054916322 RMS 0.025359088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056678916 RMS 0.010309188 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.03640 -0.00312 0.00025 0.00155 0.00207 Eigenvalues --- 0.00375 0.00441 0.00597 0.00812 0.00880 Eigenvalues --- 0.01007 0.01092 0.01225 0.01264 0.01339 Eigenvalues --- 0.01601 0.01703 0.01922 0.01995 0.02130 Eigenvalues --- 0.02822 0.02861 0.03064 0.03125 0.03464 Eigenvalues --- 0.04251 0.04373 0.04473 0.05253 0.05761 Eigenvalues --- 0.06025 0.06169 0.07648 0.09922 0.10110 Eigenvalues --- 0.10942 0.11752 0.12348 0.14605 0.16534 Eigenvalues --- 0.21221 0.23045 0.24000 0.25933 0.26727 Eigenvalues --- 0.27473 0.28317 0.28795 0.29769 0.30553 Eigenvalues --- 0.31776 0.32959 0.34850 0.37967 0.38805 Eigenvalues --- 0.39310 0.40442 0.41055 0.42426 0.49949 Eigenvalues --- 0.61080 1.01672 1.02307 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R14 1 -0.40107 -0.36071 -0.28034 -0.24409 -0.24288 R7 R9 R17 R11 D74 1 -0.21431 -0.19374 -0.15920 0.12832 -0.10728 RFO step: Lambda0=3.972638551D-03 Lambda=-8.82372409D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.02379326 RMS(Int)= 0.00062837 Iteration 2 RMS(Cart)= 0.00046720 RMS(Int)= 0.00030959 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00030959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98446 -0.02228 0.00000 -0.02835 -0.02883 2.95563 R2 2.94127 -0.00873 0.00000 -0.01187 -0.01179 2.92948 R3 2.04527 0.02709 0.00000 0.02213 0.02213 2.06739 R4 2.04159 0.02411 0.00000 0.01817 0.01817 2.05977 R5 2.78043 -0.03209 0.00000 -0.03724 -0.03716 2.74327 R6 2.03866 0.01757 0.00000 0.01559 0.01539 2.05405 R7 5.56073 -0.01524 0.00000 -0.03456 -0.03501 5.52572 R8 4.34570 -0.02194 0.00000 -0.07384 -0.07358 4.27213 R9 5.25422 -0.01293 0.00000 -0.08737 -0.08728 5.16693 R10 2.81138 0.00602 0.00000 0.00284 0.00402 2.81540 R11 2.86992 -0.05660 0.00000 -0.08992 -0.08959 2.78033 R12 2.03671 0.01520 0.00000 0.01313 0.01352 2.05023 R13 4.52250 -0.01725 0.00000 0.10651 0.10607 4.62857 R14 5.70371 -0.00362 0.00000 0.10097 0.10072 5.80443 R15 2.04326 0.02551 0.00000 0.02006 0.02006 2.06331 R16 2.04182 0.02051 0.00000 0.01865 0.01892 2.06073 R17 5.60955 -0.01762 0.00000 -0.01015 -0.01048 5.59906 R18 5.09663 -0.00698 0.00000 -0.02410 -0.02368 5.07295 R19 2.03379 0.01208 0.00000 0.01116 0.01116 2.04495 R20 2.58090 0.00899 0.00000 0.01827 0.01878 2.59967 R21 2.03613 0.01327 0.00000 0.01266 0.01266 2.04879 R22 5.54679 -0.00645 0.00000 0.09551 0.09526 5.64205 R23 5.35466 -0.00928 0.00000 -0.07287 -0.07274 5.28192 R24 2.03701 0.01938 0.00000 0.01317 0.01330 2.05031 R25 2.72888 -0.00380 0.00000 -0.01833 -0.01843 2.71046 R26 2.84940 -0.02487 0.00000 -0.02250 -0.02239 2.82701 R27 2.03744 0.01764 0.00000 0.01495 0.01465 2.05209 R28 2.89949 -0.01845 0.00000 -0.01217 -0.01225 2.88724 R29 2.35392 -0.05501 0.00000 -0.01805 -0.01805 2.33587 R30 2.70538 -0.02754 0.00000 -0.00935 -0.00930 2.69608 R31 2.35362 -0.05668 0.00000 -0.01817 -0.01817 2.33545 R32 2.72129 -0.03417 0.00000 -0.02669 -0.02678 2.69451 A1 1.98387 0.00312 0.00000 0.00649 0.00606 1.98993 A2 1.79878 -0.00014 0.00000 0.00128 0.00117 1.79995 A3 1.97702 -0.00369 0.00000 -0.00575 -0.00549 1.97153 A4 1.90271 -0.00498 0.00000 -0.01187 -0.01176 1.89095 A5 1.87779 0.00505 0.00000 0.01174 0.01190 1.88969 A6 1.92189 0.00009 0.00000 -0.00345 -0.00349 1.91840 A7 1.80824 0.00411 0.00000 0.01945 0.01885 1.82708 A8 1.87825 0.00039 0.00000 0.00279 0.00271 1.88096 A9 1.59340 -0.00023 0.00000 -0.00603 -0.00591 1.58748 A10 2.04665 -0.00004 0.00000 -0.00986 -0.00981 2.03684 A11 2.05903 -0.00060 0.00000 -0.01051 -0.01055 2.04848 A12 2.01678 0.01015 0.00000 0.01531 0.01517 2.03194 A13 1.76222 -0.01475 0.00000 -0.01436 -0.01419 1.74803 A14 1.82472 -0.01394 0.00000 -0.01723 -0.01687 1.80785 A15 2.14304 -0.00867 0.00000 -0.00876 -0.00822 2.13482 A16 2.30935 0.00071 0.00000 -0.01148 -0.01157 2.29779 A17 1.54217 -0.00420 0.00000 -0.02067 -0.02079 1.52138 A18 0.78376 0.00434 0.00000 0.00837 0.00838 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0.00000 -0.00419 -0.00424 -3.04748 D54 -1.07937 -0.00522 0.00000 -0.02044 -0.02037 -1.09974 D55 1.97948 -0.00142 0.00000 0.00653 0.00648 1.98596 D56 3.05246 0.00085 0.00000 -0.00210 -0.00186 3.05060 D57 -2.60317 0.00362 0.00000 0.00250 0.00250 -2.60067 D58 -2.32385 0.00789 0.00000 -0.00107 -0.00110 -2.32495 D59 2.98737 0.00210 0.00000 0.00454 0.00470 2.99207 D60 -1.33195 -0.00038 0.00000 -0.01170 -0.01143 -1.34338 D61 1.72690 0.00343 0.00000 0.01527 0.01542 1.74232 D62 -2.42492 -0.00194 0.00000 -0.02254 -0.02214 -2.44706 D63 -0.43482 -0.00635 0.00000 -0.01526 -0.01521 -0.45003 D64 0.66346 -0.00398 0.00000 -0.03726 -0.03841 0.62505 D65 -1.41643 -0.00717 0.00000 -0.03341 -0.03397 -1.45040 D66 2.75956 -0.00276 0.00000 -0.02801 -0.02890 2.73066 D67 2.88025 0.00549 0.00000 0.04644 0.04607 2.92632 D68 0.80036 0.00230 0.00000 0.05029 0.05051 0.85087 D69 -1.30683 0.00671 0.00000 0.05569 0.05558 -1.25125 D70 -1.53298 0.00011 0.00000 0.00894 0.00845 -1.52453 D71 2.67032 -0.00308 0.00000 0.01279 0.01289 2.68321 D72 0.56313 0.00133 0.00000 0.01819 0.01796 0.58108 D73 -0.97216 0.01071 0.00000 0.05199 0.05253 -0.91963 D74 2.18574 0.00941 0.00000 0.05725 0.05778 2.24353 D75 3.03215 0.00198 0.00000 -0.01669 -0.01732 3.01483 D76 -0.09313 0.00068 0.00000 -0.01144 -0.01206 -0.10519 D77 0.91907 0.00349 0.00000 -0.00789 -0.00768 0.91139 D78 -2.20621 0.00219 0.00000 -0.00264 -0.00242 -2.20863 D79 0.69179 0.00416 0.00000 0.00401 0.00384 0.69564 D80 -2.43349 0.00286 0.00000 0.00927 0.00910 -2.42439 D81 -0.85036 -0.00407 0.00000 -0.00312 -0.00350 -0.85386 D82 -2.42186 -0.00077 0.00000 -0.00808 -0.00894 -2.43080 D83 -0.43707 -0.00359 0.00000 -0.00364 -0.00429 -0.44135 D84 1.53601 -0.00659 0.00000 -0.01587 -0.01621 1.51980 D85 0.34041 -0.00102 0.00000 0.01192 0.01184 0.35225 D86 2.34348 0.00568 0.00000 0.01640 0.01621 2.35969 D87 -1.67169 -0.00490 0.00000 -0.00065 -0.00066 -1.67235 D88 0.26910 -0.00090 0.00000 0.01761 0.01750 0.28660 D89 2.50096 -0.00775 0.00000 -0.01434 -0.01417 2.48679 D90 -2.58866 0.00163 0.00000 -0.02831 -0.02847 -2.61713 D91 -0.58558 0.00833 0.00000 -0.02382 -0.02411 -0.60969 D92 1.68243 -0.00226 0.00000 -0.04087 -0.04097 1.64146 D93 -2.65997 0.00174 0.00000 -0.02261 -0.02281 -2.68278 D94 -0.42811 -0.00511 0.00000 -0.05456 -0.05448 -0.48259 D95 0.03059 0.00198 0.00000 -0.00270 -0.00257 0.02802 D96 -3.12730 0.00314 0.00000 -0.00794 -0.00781 -3.13511 D97 -3.12526 0.00118 0.00000 -0.00037 -0.00054 -3.12580 D98 0.00003 0.00234 0.00000 -0.00562 -0.00578 -0.00575 D99 -0.66889 -0.00541 0.00000 -0.01752 -0.01754 -0.68643 D100 -2.46054 -0.00258 0.00000 -0.00209 -0.00188 -2.46242 D101 1.72403 -0.00568 0.00000 -0.02322 -0.02294 1.70109 D102 -0.13516 -0.00245 0.00000 -0.01456 -0.01488 -0.15005 D103 -1.92680 0.00038 0.00000 0.00087 0.00077 -1.92603 D104 2.25776 -0.00272 0.00000 -0.02026 -0.02029 2.23747 D105 0.17511 0.00222 0.00000 -0.01943 -0.01984 0.15527 D106 -1.61654 0.00505 0.00000 -0.00399 -0.00418 -1.62072 D107 2.56803 0.00195 0.00000 -0.02512 -0.02524 2.54279 D108 -0.89323 -0.00618 0.00000 -0.00795 -0.00806 -0.90128 D109 -2.68487 -0.00335 0.00000 0.00749 0.00760 -2.67727 D110 1.49970 -0.00645 0.00000 -0.01364 -0.01346 1.48624 D111 1.49333 -0.00450 0.00000 -0.02398 -0.02440 1.46893 D112 -0.29831 -0.00166 0.00000 -0.00855 -0.00875 -0.30706 D113 -2.39693 -0.00476 0.00000 -0.02968 -0.02981 -2.42673 D114 -2.58714 0.00209 0.00000 0.01623 0.01607 -2.57108 D115 1.90440 0.00492 0.00000 0.03167 0.03172 1.93612 D116 -0.19422 0.00182 0.00000 0.01053 0.01066 -0.18356 D117 2.24383 0.00107 0.00000 -0.00007 -0.00002 2.24382 D118 -0.86577 0.00251 0.00000 0.00556 0.00564 -0.86013 D119 1.23190 0.00154 0.00000 0.01333 0.01331 1.24521 D120 -1.87771 0.00298 0.00000 0.01896 0.01897 -1.85874 D121 0.93555 0.00608 0.00000 0.02661 0.02648 0.96203 D122 -2.17406 0.00752 0.00000 0.03224 0.03214 -2.14192 D123 0.44466 -0.00140 0.00000 0.02644 0.02634 0.47100 D124 -2.66495 0.00004 0.00000 0.03207 0.03200 -2.63295 D125 1.04371 -0.00238 0.00000 0.00567 0.00574 1.04945 D126 -2.06589 -0.00094 0.00000 0.01131 0.01140 -2.05449 D127 -0.98357 0.00496 0.00000 0.02731 0.02743 -0.95614 D128 2.19001 0.00640 0.00000 0.03294 0.03309 2.22310 D129 3.12943 -0.00264 0.00000 -0.01457 -0.01467 3.11476 D130 0.01983 -0.00120 0.00000 -0.00894 -0.00901 0.01082 D131 -0.90218 -0.00089 0.00000 0.01122 0.01105 -0.89113 D132 2.25804 -0.00147 0.00000 0.00834 0.00811 2.26615 D133 -0.46949 0.00277 0.00000 0.01541 0.01536 -0.45413 D134 2.69072 0.00218 0.00000 0.01253 0.01243 2.70315 D135 -2.83684 -0.00331 0.00000 -0.00972 -0.00954 -2.84638 D136 0.32337 -0.00389 0.00000 -0.01259 -0.01248 0.31090 D137 1.21847 -0.00444 0.00000 -0.02345 -0.02349 1.19498 D138 -1.90450 -0.00503 0.00000 -0.02633 -0.02642 -1.93092 D139 0.17768 0.00174 0.00000 0.00380 0.00392 0.18161 D140 -2.93352 0.00215 0.00000 0.00758 0.00747 -2.92605 D141 -0.31251 0.00004 0.00000 0.00614 0.00600 -0.30651 D142 2.84691 -0.00110 0.00000 0.00263 0.00255 2.84946 Item Value Threshold Converged? Maximum Force 0.056679 0.000450 NO RMS Force 0.010309 0.000300 NO Maximum Displacement 0.115967 0.001800 NO RMS Displacement 0.023866 0.001200 NO Predicted change in Energy=-2.801884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120197 -0.357897 -0.331150 2 6 0 -1.596241 -0.679630 -0.188643 3 6 0 -2.203937 1.888637 -0.281840 4 6 0 -3.474731 1.133087 -0.097823 5 1 0 -3.328954 -0.601851 -1.376989 6 1 0 -3.745862 -0.964434 0.323615 7 1 0 -4.266047 1.407636 -0.798250 8 1 0 -3.809413 1.340682 0.919068 9 6 0 -0.966392 0.027516 -1.288915 10 1 0 -0.306610 -0.439621 -2.008290 11 6 0 -1.313596 1.358148 -1.326137 12 1 0 -0.921219 2.007989 -2.100201 13 1 0 -2.288623 2.967303 -0.361798 14 1 0 -1.484680 -1.760822 -0.181520 15 6 0 -1.322972 1.316304 1.930753 16 1 0 -2.073536 1.133056 2.692493 17 6 0 -0.550837 0.143265 1.639142 18 1 0 -0.544427 -0.690249 2.335153 19 6 0 -0.384590 2.445467 2.217826 20 6 0 0.863825 0.704520 1.504667 21 8 0 -0.638881 3.624894 2.486531 22 8 0 1.849106 0.169375 0.984850 23 8 0 0.964679 1.998215 2.095676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564053 0.000000 3 C 2.426702 2.640829 0.000000 4 C 1.550216 2.612072 1.489844 0.000000 5 H 1.094016 2.102500 2.944069 2.160446 0.000000 6 H 1.089982 2.228091 3.299110 2.156553 1.788109 7 H 2.155983 3.443278 2.179527 1.091859 2.291533 8 H 2.218836 3.194811 2.078458 1.090493 3.045678 9 C 2.388458 1.451676 2.451425 2.988771 2.446540 10 H 3.276546 2.243183 3.464284 4.019986 3.091832 11 C 2.683025 2.350813 1.471286 2.495980 2.811734 12 H 3.682726 3.366453 2.228463 3.360863 3.623740 13 H 3.427742 3.716113 1.084936 2.200201 3.853799 14 H 2.159978 1.086956 3.721014 3.513121 2.484694 15 C 3.339038 2.924085 2.449333 2.962897 4.317921 16 H 3.529995 3.437236 3.071574 3.122374 4.598550 17 C 3.276404 2.260713 3.077212 3.542027 4.167754 18 H 3.722126 2.734223 4.031536 4.222631 4.641272 19 C 4.673294 4.126188 3.141403 4.078425 5.556808 20 C 4.513467 3.291671 3.742313 4.644859 5.252613 21 O 5.473471 5.157715 3.623240 4.574936 6.326820 22 O 5.167577 3.737421 4.581214 5.517623 5.743290 23 O 5.303486 4.352848 3.962918 5.026754 6.103690 6 7 8 9 10 6 H 0.000000 7 H 2.675050 0.000000 8 H 2.381630 1.778252 0.000000 9 C 3.362985 3.610153 3.831757 0.000000 10 H 4.188278 4.533619 4.899851 1.082142 0.000000 11 C 3.745930 2.999681 3.357136 1.375687 2.170559 12 H 4.763276 3.639145 4.231188 2.140678 2.525270 13 H 4.248752 2.556024 2.568914 3.354130 4.271586 14 H 2.449967 4.260926 4.029269 2.166356 2.543720 15 C 3.695274 4.014660 2.684491 3.486314 4.430839 16 H 3.578788 4.131319 2.490265 4.277803 5.262386 17 C 3.628469 4.619773 3.545509 2.959662 3.701778 18 H 3.790864 5.298094 4.097574 3.718482 4.357163 19 C 5.149137 5.023895 3.825799 4.299094 5.117604 20 C 5.042768 5.666868 4.752556 3.407657 3.875545 21 O 5.949241 5.372370 4.210325 5.225168 6.069111 22 O 5.746862 6.489055 5.778852 3.621762 3.738566 23 O 5.840093 6.007003 4.960717 4.366709 4.939814 11 12 13 14 15 11 C 0.000000 12 H 1.084172 0.000000 13 H 2.114240 2.410834 0.000000 14 H 3.326769 4.266470 4.799374 0.000000 15 C 3.257173 4.109554 2.985644 3.735847 0.000000 16 H 4.096043 5.006322 3.569233 4.120830 1.084976 17 C 3.294028 4.194886 3.872835 2.795071 1.434312 18 H 4.265278 5.205270 4.867592 2.892032 2.189960 19 C 3.821648 4.373181 3.248402 4.965877 1.495989 20 C 3.630681 4.228533 4.306020 3.799555 2.310392 21 O 4.486627 4.871571 3.356643 6.069581 2.471125 22 O 4.093474 4.535719 5.173264 4.024949 3.503178 23 O 4.160412 4.600227 4.190738 5.031436 2.392813 16 17 18 19 20 16 H 0.000000 17 C 2.099487 0.000000 18 H 2.406306 1.085918 0.000000 19 C 2.190952 2.379632 3.141978 0.000000 20 C 3.197290 1.527861 2.149014 2.257882 0.000000 21 O 2.882692 3.584350 4.318830 1.236088 3.427939 22 O 4.385412 2.487670 2.879456 3.419096 1.235867 23 O 3.214878 2.438453 3.092344 1.426703 1.425872 21 22 23 21 O 0.000000 22 O 4.515056 0.000000 23 O 2.317382 2.315340 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.661477 -0.018614 -0.815497 2 6 0 -1.615963 1.120794 -0.581156 3 6 0 -1.192267 -1.098741 0.785637 4 6 0 -2.239397 -1.391760 -0.232840 5 1 0 -3.539762 0.333194 -0.266207 6 1 0 -2.911921 -0.156138 -1.867364 7 1 0 -3.130738 -1.879573 0.166791 8 1 0 -1.773888 -2.046274 -0.970464 9 6 0 -1.601847 1.317169 0.857107 10 1 0 -1.747049 2.276059 1.337189 11 6 0 -1.398248 0.143905 1.545957 12 1 0 -1.370097 0.139667 2.629755 13 1 0 -0.919598 -1.913137 1.448582 14 1 0 -1.915568 1.974890 -1.183012 15 6 0 0.589706 -0.777985 -0.863885 16 1 0 0.467174 -1.332244 -1.788523 17 6 0 0.537716 0.640119 -1.072524 18 1 0 0.676805 1.048437 -2.069092 19 6 0 1.825930 -1.100273 -0.085513 20 6 0 1.647831 1.149513 -0.154633 21 8 0 2.230109 -2.194687 0.322914 22 8 0 1.830529 2.302098 0.252228 23 8 0 2.540954 0.098884 0.208163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2311270 0.7058888 0.5556487 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.2341404625 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.664280707642E-01 A.U. after 16 cycles Convg = 0.5811D-08 -V/T = 1.0014 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.63D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.69D-02 Max=4.99D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.39D-02 Max=1.48D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.70D-03 Max=4.74D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.80D-04 Max=9.24D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.53D-04 Max=2.92D-03 LinEq1: Iter= 6 NonCon= 72 RMS=4.38D-05 Max=1.00D-03 LinEq1: Iter= 7 NonCon= 72 RMS=1.07D-05 Max=1.58D-04 LinEq1: Iter= 8 NonCon= 68 RMS=1.79D-06 Max=1.92D-05 LinEq1: Iter= 9 NonCon= 22 RMS=4.05D-07 Max=3.68D-06 LinEq1: Iter= 10 NonCon= 3 RMS=6.74D-08 Max=3.77D-07 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-08 Max=7.88D-08 LinEq1: Iter= 12 NonCon= 0 RMS=1.60D-09 Max=1.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 113.61 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026117695 0.022660091 0.036385554 2 6 -0.015782220 0.014791258 -0.027188322 3 6 0.020537790 -0.014239305 -0.045023187 4 6 0.046031081 -0.030393261 0.008622252 5 1 -0.008731686 -0.006567459 -0.017085195 6 1 -0.005556864 -0.012539797 0.011630744 7 1 -0.010033798 0.009939223 -0.013003612 8 1 -0.012196511 -0.001956967 0.019233506 9 6 -0.012720406 0.006030511 0.038773221 10 1 0.010062044 -0.004371877 -0.001037099 11 6 -0.016968418 0.007971044 0.039515452 12 1 0.006466978 0.010896732 -0.001110678 13 1 0.001895873 0.014535736 0.017422983 14 1 0.013226885 -0.008721154 0.016367225 15 6 0.014370485 -0.007926423 -0.014095540 16 1 -0.025470146 0.011591049 -0.007062665 17 6 0.000291259 0.031848252 -0.020540988 18 1 -0.010815753 -0.019530967 -0.009670909 19 6 -0.016121734 0.020219201 -0.010426960 20 6 0.017583731 -0.025186440 -0.020974469 21 8 0.021677323 -0.032182305 -0.003934512 22 8 -0.020311181 0.027224283 0.021376504 23 8 -0.023552429 -0.014091425 -0.018173305 ------------------------------------------------------------------- Cartesian Forces: Max 0.046031081 RMS 0.019322390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039488616 RMS 0.007600997 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04416 -0.00259 0.00034 0.00149 0.00223 Eigenvalues --- 0.00361 0.00438 0.00616 0.00820 0.00880 Eigenvalues --- 0.00995 0.01075 0.01214 0.01267 0.01352 Eigenvalues --- 0.01580 0.01705 0.01925 0.01978 0.02104 Eigenvalues --- 0.02791 0.02865 0.03075 0.03108 0.03413 Eigenvalues --- 0.04242 0.04326 0.04498 0.05447 0.05838 Eigenvalues --- 0.06138 0.06288 0.07847 0.10095 0.10479 Eigenvalues --- 0.11093 0.12051 0.12473 0.14921 0.17384 Eigenvalues --- 0.22294 0.24180 0.25989 0.26528 0.27193 Eigenvalues --- 0.27805 0.28478 0.29197 0.30540 0.31409 Eigenvalues --- 0.33056 0.34070 0.35872 0.36306 0.38172 Eigenvalues --- 0.38760 0.39514 0.40565 0.42605 0.52792 Eigenvalues --- 0.59624 1.07155 1.07868 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R14 1 -0.40767 -0.35041 -0.27775 -0.23752 -0.23186 R7 R9 R17 R11 D138 1 -0.21677 -0.19170 -0.14940 0.12625 0.11044 RFO step: Lambda0=1.055862755D-03 Lambda=-6.64091660D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.02778792 RMS(Int)= 0.00072208 Iteration 2 RMS(Cart)= 0.00063529 RMS(Int)= 0.00035820 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00035820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95563 -0.01649 0.00000 -0.03360 -0.03356 2.92207 R2 2.92948 -0.00646 0.00000 -0.01271 -0.01238 2.91711 R3 2.06739 0.01946 0.00000 0.01910 0.01910 2.08649 R4 2.05977 0.01715 0.00000 0.01548 0.01548 2.07525 R5 2.74327 -0.02284 0.00000 -0.03845 -0.03779 2.70548 R6 2.05405 0.01251 0.00000 0.00987 0.00987 2.06392 R7 5.52572 -0.01142 0.00000 0.02750 0.02721 5.55293 R8 4.27213 -0.01724 0.00000 0.05983 0.05970 4.33183 R9 5.16693 -0.01229 0.00000 0.01100 0.01080 5.17773 R10 2.81540 0.00478 0.00000 0.00787 0.00739 2.82279 R11 2.78033 -0.03949 0.00000 -0.05173 -0.05213 2.72820 R12 2.05023 0.01095 0.00000 0.01185 0.01193 2.06216 R13 4.62857 -0.01264 0.00000 -0.09621 -0.09665 4.53192 R14 5.80443 -0.00390 0.00000 -0.11921 -0.11968 5.68475 R15 2.06331 0.01811 0.00000 0.01638 0.01638 2.07970 R16 2.06073 0.01471 0.00000 0.01552 0.01582 2.07656 R17 5.59906 -0.01570 0.00000 -0.07697 -0.07691 5.52216 R18 5.07295 -0.00663 0.00000 -0.03114 -0.03010 5.04285 R19 2.04495 0.00871 0.00000 0.00906 0.00906 2.05401 R20 2.59967 0.00782 0.00000 0.01699 0.01724 2.61692 R21 2.04879 0.00966 0.00000 0.00970 0.00970 2.05849 R22 5.64205 -0.00533 0.00000 -0.10326 -0.10331 5.53874 R23 5.28192 -0.00874 0.00000 0.04385 0.04408 5.32600 R24 2.05031 0.01384 0.00000 0.01276 0.01309 2.06340 R25 2.71046 -0.00313 0.00000 -0.01704 -0.01747 2.69299 R26 2.82701 -0.01683 0.00000 -0.00692 -0.00695 2.82006 R27 2.05209 0.01256 0.00000 0.00902 0.00906 2.06115 R28 2.88724 -0.01283 0.00000 -0.01625 -0.01622 2.87102 R29 2.33587 -0.03602 0.00000 -0.01244 -0.01244 2.32343 R30 2.69608 -0.01839 0.00000 -0.01186 -0.01191 2.68416 R31 2.33545 -0.03697 0.00000 -0.01255 -0.01255 2.32290 R32 2.69451 -0.02306 0.00000 -0.01207 -0.01206 2.68245 A1 1.98993 0.00237 0.00000 0.00291 0.00259 1.99251 A2 1.79995 -0.00011 0.00000 -0.00035 -0.00026 1.79969 A3 1.97153 -0.00269 0.00000 -0.00228 -0.00225 1.96929 A4 1.89095 -0.00390 0.00000 -0.00584 -0.00584 1.88511 A5 1.88969 0.00409 0.00000 0.00942 0.00962 1.89930 A6 1.91840 -0.00026 0.00000 -0.00519 -0.00523 1.91316 A7 1.82708 0.00438 0.00000 0.03382 0.03270 1.85978 A8 1.88096 0.00105 0.00000 0.02224 0.02162 1.90259 A9 1.58748 -0.00098 0.00000 -0.01407 -0.01386 1.57363 A10 2.03684 -0.00101 0.00000 -0.01885 -0.01874 2.01810 A11 2.04848 -0.00141 0.00000 -0.01525 -0.01528 2.03320 A12 2.03194 0.00808 0.00000 0.03740 0.03530 2.06725 A13 1.74803 -0.01212 0.00000 -0.05786 -0.05765 1.69037 A14 1.80785 -0.01182 0.00000 -0.06336 -0.06314 1.74471 A15 2.13482 -0.00763 0.00000 -0.05720 -0.05727 2.07754 A16 2.29779 0.00002 0.00000 -0.01351 -0.01328 2.28451 A17 1.52138 -0.00382 0.00000 -0.01477 -0.01424 1.50714 A18 0.79214 0.00336 0.00000 -0.00082 -0.00103 0.79111 A19 2.00533 0.00093 0.00000 0.01103 0.01066 2.01599 A20 2.03390 0.00250 0.00000 -0.00170 -0.00194 2.03196 A21 1.36112 -0.00404 0.00000 -0.00621 -0.00615 1.35497 A22 1.93200 0.00423 0.00000 0.01797 0.01792 1.94993 A23 1.91694 -0.00647 0.00000 -0.02342 -0.02354 1.89340 A24 2.18087 -0.00279 0.00000 -0.00589 -0.00591 2.17496 A25 1.89573 -0.00308 0.00000 -0.02384 -0.02382 1.87191 A26 1.84844 0.00304 0.00000 0.01786 0.01777 1.86621 A27 1.88708 0.00127 0.00000 0.00454 0.00439 1.89147 A28 1.97538 -0.00103 0.00000 -0.00898 -0.00889 1.96649 A29 1.56723 -0.00143 0.00000 0.01758 0.01790 1.58513 A30 1.99482 -0.00200 0.00000 -0.01731 -0.01799 1.97683 A31 1.85503 0.00198 0.00000 0.01509 0.01489 1.86992 A32 1.90488 -0.00318 0.00000 -0.01120 -0.01036 1.89453 A33 2.82401 0.00005 0.00000 -0.02459 -0.02513 2.79887 A34 2.16290 -0.00527 0.00000 -0.00486 -0.00511 2.15778 A35 1.96294 0.00595 0.00000 0.01489 0.01536 1.97831 A36 2.15728 -0.00069 0.00000 -0.00993 -0.01018 2.14709 A37 2.07405 0.00231 0.00000 0.00398 0.00342 2.07747 A38 2.10558 -0.00614 0.00000 -0.00181 -0.00153 2.10405 A39 2.10335 0.00385 0.00000 -0.00227 -0.00200 2.10135 A40 1.01353 0.00285 0.00000 0.00945 0.00921 1.02275 A41 0.91937 -0.00068 0.00000 -0.00221 -0.00242 0.91694 A42 1.20947 0.00228 0.00000 -0.00103 -0.00122 1.20825 A43 1.35992 0.00538 0.00000 0.02099 0.02088 1.38080 A44 1.90597 0.00151 0.00000 -0.00738 -0.00767 1.89830 A45 2.36445 -0.00426 0.00000 -0.00535 -0.00540 2.35905 A46 0.82888 0.00562 0.00000 0.01913 0.01915 0.84803 A47 1.77324 -0.00076 0.00000 0.01826 0.01808 1.79132 A48 1.79526 -0.00589 0.00000 -0.02071 -0.02059 1.77468 A49 0.75771 0.00456 0.00000 0.01556 0.01570 0.77340 A50 1.53864 -0.00142 0.00000 -0.02673 -0.02669 1.51195 A51 1.77336 -0.00366 0.00000 0.00964 0.00947 1.78283 A52 2.25699 -0.00111 0.00000 -0.00760 -0.00750 2.24949 A53 0.93481 0.00546 0.00000 0.02093 0.02089 0.95571 A54 1.18681 -0.00599 0.00000 -0.04089 -0.04061 1.14620 A55 2.01465 -0.00154 0.00000 0.00487 0.00451 2.01916 A56 2.27372 0.00131 0.00000 0.00482 0.00493 2.27865 A57 1.99188 -0.00406 0.00000 -0.03591 -0.03594 1.95594 A58 2.06037 0.00204 0.00000 0.02952 0.02948 2.08985 A59 1.50359 -0.00640 0.00000 -0.02505 -0.02489 1.47870 A60 1.95737 0.00399 0.00000 0.01484 0.01477 1.97214 A61 2.01162 0.00292 0.00000 0.01447 0.01415 2.02577 A62 1.89509 -0.00037 0.00000 -0.00384 -0.00372 1.89137 A63 2.08371 -0.00389 0.00000 -0.00931 -0.00929 2.07442 A64 2.10565 0.00555 0.00000 -0.00557 -0.00565 2.10000 A65 1.46719 -0.00508 0.00000 -0.02958 -0.02913 1.43807 A66 2.09701 -0.00474 0.00000 -0.01326 -0.01324 2.08377 A67 2.09510 -0.00006 0.00000 0.01715 0.01653 2.11163 A68 1.78842 0.00114 0.00000 0.01421 0.01418 1.80260 A69 1.91018 0.00206 0.00000 0.01486 0.01421 1.92440 A70 2.25605 0.02041 0.00000 0.03070 0.03073 2.28678 A71 1.91790 -0.00654 0.00000 -0.00811 -0.00819 1.90971 A72 2.10864 -0.01390 0.00000 -0.02251 -0.02247 2.08617 A73 2.23461 0.02177 0.00000 0.03792 0.03791 2.27252 A74 1.94154 -0.00767 0.00000 -0.01489 -0.01487 1.92666 A75 2.10693 -0.01409 0.00000 -0.02295 -0.02297 2.08396 A76 1.82660 0.01400 0.00000 0.01484 0.01476 1.84136 D1 -1.15319 0.01388 0.00000 0.05008 0.05070 -1.10249 D2 2.95629 0.00129 0.00000 -0.02531 -0.02539 2.93091 D3 0.60536 0.00136 0.00000 -0.01140 -0.01143 0.59393 D4 0.83302 0.00175 0.00000 -0.01490 -0.01476 0.81825 D5 1.27778 0.00577 0.00000 -0.01434 -0.01437 1.26341 D6 0.89302 0.01030 0.00000 0.04429 0.04479 0.93781 D7 -1.28068 -0.00230 0.00000 -0.03110 -0.03130 -1.31198 D8 2.65157 -0.00222 0.00000 -0.01719 -0.01734 2.63423 D9 2.87923 -0.00183 0.00000 -0.02069 -0.02067 2.85856 D10 -2.95920 0.00218 0.00000 -0.02014 -0.02027 -2.97947 D11 2.96299 0.00859 0.00000 0.03674 0.03728 3.00028 D12 0.78929 -0.00401 0.00000 -0.03864 -0.03880 0.75049 D13 -1.56164 -0.00394 0.00000 -0.02473 -0.02485 -1.58649 D14 -1.33399 -0.00354 0.00000 -0.02823 -0.02818 -1.36216 D15 -0.88923 0.00047 0.00000 -0.02768 -0.02778 -0.91700 D16 0.34372 -0.00251 0.00000 -0.01016 -0.01004 0.33369 D17 2.48902 -0.00243 0.00000 -0.01796 -0.01872 2.47030 D18 -1.68182 -0.00622 0.00000 -0.03468 -0.03435 -1.71617 D19 -0.59624 -0.00185 0.00000 -0.00165 -0.00153 -0.59777 D20 -1.64922 -0.00122 0.00000 -0.00765 -0.00744 -1.65666 D21 0.49608 -0.00114 0.00000 -0.01544 -0.01612 0.47996 D22 2.60842 -0.00493 0.00000 -0.03216 -0.03175 2.57667 D23 -2.58918 -0.00056 0.00000 0.00087 0.00107 -2.58811 D24 2.55407 -0.00103 0.00000 -0.00348 -0.00328 2.55078 D25 -1.58382 -0.00095 0.00000 -0.01127 -0.01196 -1.59579 D26 0.52852 -0.00474 0.00000 -0.02799 -0.02759 0.50093 D27 1.61411 -0.00037 0.00000 0.00504 0.00523 1.61933 D28 -2.21309 -0.00606 0.00000 -0.04409 -0.04515 -2.25824 D29 0.91623 -0.00648 0.00000 -0.03513 -0.03612 0.88010 D30 -0.13875 0.00300 0.00000 0.02932 0.03072 -0.10803 D31 2.99057 0.00259 0.00000 0.03827 0.03975 3.03032 D32 2.43480 -0.00257 0.00000 -0.02006 -0.01935 2.41544 D33 -0.71907 -0.00299 0.00000 -0.01111 -0.01032 -0.72940 D34 1.92743 -0.00140 0.00000 -0.00861 -0.00892 1.91851 D35 -1.22644 -0.00182 0.00000 0.00035 0.00011 -1.22633 D36 1.68374 -0.00104 0.00000 -0.00025 -0.00126 1.68248 D37 -1.47013 -0.00146 0.00000 0.00870 0.00777 -1.46236 D38 -0.98096 -0.00296 0.00000 -0.00546 -0.00559 -0.98655 D39 -0.34905 -0.00074 0.00000 0.00243 0.00233 -0.34672 D40 -0.07333 0.00255 0.00000 0.01766 0.01745 -0.05588 D41 -1.03950 -0.00161 0.00000 0.00182 0.00180 -1.03770 D42 0.90824 -0.00451 0.00000 -0.02958 -0.02959 0.87865 D43 -2.28924 -0.00035 0.00000 0.01323 0.01307 -2.27618 D44 0.85343 0.00052 0.00000 0.02250 0.02230 0.87572 D45 1.48534 0.00274 0.00000 0.03039 0.03022 1.51556 D46 1.76106 0.00603 0.00000 0.04562 0.04534 1.80640 D47 0.79489 0.00186 0.00000 0.02978 0.02968 0.82457 D48 2.74263 -0.00104 0.00000 -0.00161 -0.00170 2.74093 D49 -0.45485 0.00312 0.00000 0.04119 0.04095 -0.41390 D50 -2.98895 -0.00348 0.00000 -0.01696 -0.01662 -3.00557 D51 -2.35703 -0.00126 0.00000 -0.00908 -0.00869 -2.36573 D52 -2.08132 0.00203 0.00000 0.00616 0.00643 -2.07489 D53 -3.04748 -0.00214 0.00000 -0.00968 -0.00923 -3.05671 D54 -1.09974 -0.00504 0.00000 -0.04108 -0.04062 -1.14036 D55 1.98596 -0.00088 0.00000 0.00173 0.00204 1.98800 D56 3.05060 0.00069 0.00000 0.00071 0.00072 3.05133 D57 -2.60067 0.00291 0.00000 0.00860 0.00865 -2.59202 D58 -2.32495 0.00620 0.00000 0.02383 0.02377 -2.30119 D59 2.99207 0.00203 0.00000 0.00799 0.00811 3.00018 D60 -1.34338 -0.00087 0.00000 -0.02341 -0.02328 -1.36665 D61 1.74232 0.00329 0.00000 0.01940 0.01938 1.76170 D62 -2.44706 -0.00232 0.00000 -0.00584 -0.00619 -2.45325 D63 -0.45003 -0.00529 0.00000 -0.01573 -0.01523 -0.46526 D64 0.62505 -0.00492 0.00000 -0.02767 -0.02813 0.59692 D65 -1.45040 -0.00739 0.00000 -0.03537 -0.03497 -1.48537 D66 2.73066 -0.00357 0.00000 -0.02137 -0.02139 2.70927 D67 2.92632 0.00532 0.00000 0.01031 0.00983 2.93615 D68 0.85087 0.00284 0.00000 0.00261 0.00300 0.85387 D69 -1.25125 0.00667 0.00000 0.01660 0.01657 -1.23468 D70 -1.52453 -0.00021 0.00000 -0.01913 -0.01952 -1.54405 D71 2.68321 -0.00268 0.00000 -0.02683 -0.02635 2.65686 D72 0.58108 0.00114 0.00000 -0.01283 -0.01278 0.56831 D73 -0.91963 0.01034 0.00000 0.04144 0.04168 -0.87796 D74 2.24353 0.00949 0.00000 0.04669 0.04683 2.29036 D75 3.01483 0.00140 0.00000 0.01466 0.01459 3.02942 D76 -0.10519 0.00055 0.00000 0.01991 0.01974 -0.08545 D77 0.91139 0.00319 0.00000 0.03437 0.03440 0.94579 D78 -2.20863 0.00234 0.00000 0.03962 0.03956 -2.16908 D79 0.69564 0.00431 0.00000 0.03829 0.03825 0.73389 D80 -2.42439 0.00346 0.00000 0.04354 0.04340 -2.38098 D81 -0.85386 -0.00373 0.00000 -0.02568 -0.02507 -0.87893 D82 -2.43080 -0.00099 0.00000 -0.00342 -0.00328 -2.43408 D83 -0.44135 -0.00344 0.00000 -0.01691 -0.01625 -0.45761 D84 1.51980 -0.00594 0.00000 -0.02152 -0.02101 1.49878 D85 0.35225 -0.00049 0.00000 -0.00497 -0.00488 0.34737 D86 2.35969 0.00509 0.00000 0.01907 0.01889 2.37858 D87 -1.67235 -0.00398 0.00000 -0.01921 -0.01910 -1.69145 D88 0.28660 -0.00038 0.00000 -0.00915 -0.00921 0.27739 D89 2.48679 -0.00614 0.00000 -0.01034 -0.01038 2.47641 D90 -2.61713 0.00127 0.00000 0.03206 0.03187 -2.58526 D91 -0.60969 0.00685 0.00000 0.05611 0.05565 -0.55404 D92 1.64146 -0.00222 0.00000 0.01782 0.01765 1.65911 D93 -2.68278 0.00138 0.00000 0.02789 0.02754 -2.65524 D94 -0.48259 -0.00438 0.00000 0.02669 0.02637 -0.45621 D95 0.02802 0.00148 0.00000 0.01157 0.01132 0.03934 D96 -3.13511 0.00220 0.00000 0.00633 0.00618 -3.12893 D97 -3.12580 0.00102 0.00000 0.02053 0.02033 -3.10547 D98 -0.00575 0.00174 0.00000 0.01529 0.01519 0.00944 D99 -0.68643 -0.00462 0.00000 -0.00539 -0.00527 -0.69170 D100 -2.46242 -0.00160 0.00000 0.02650 0.02665 -2.43577 D101 1.70109 -0.00519 0.00000 -0.01500 -0.01498 1.68610 D102 -0.15005 -0.00205 0.00000 0.00595 0.00611 -0.14393 D103 -1.92603 0.00096 0.00000 0.03784 0.03804 -1.88800 D104 2.23747 -0.00262 0.00000 -0.00366 -0.00360 2.23387 D105 0.15527 0.00154 0.00000 0.02355 0.02359 0.17887 D106 -1.62072 0.00456 0.00000 0.05544 0.05552 -1.56520 D107 2.54279 0.00097 0.00000 0.01394 0.01388 2.55667 D108 -0.90128 -0.00476 0.00000 -0.00963 -0.00969 -0.91097 D109 -2.67727 -0.00174 0.00000 0.02227 0.02224 -2.65503 D110 1.48624 -0.00533 0.00000 -0.01923 -0.01940 1.46684 D111 1.46893 -0.00424 0.00000 -0.01617 -0.01607 1.45287 D112 -0.30706 -0.00123 0.00000 0.01573 0.01586 -0.29120 D113 -2.42673 -0.00482 0.00000 -0.02577 -0.02578 -2.45251 D114 -2.57108 0.00232 0.00000 0.01105 0.01115 -2.55993 D115 1.93612 0.00534 0.00000 0.04294 0.04307 1.97919 D116 -0.18356 0.00175 0.00000 0.00144 0.00143 -0.18212 D117 2.24382 0.00073 0.00000 -0.01329 -0.01340 2.23042 D118 -0.86013 0.00195 0.00000 -0.01518 -0.01528 -0.87541 D119 1.24521 0.00114 0.00000 -0.00729 -0.00724 1.23797 D120 -1.85874 0.00237 0.00000 -0.00918 -0.00912 -1.86786 D121 0.96203 0.00502 0.00000 -0.00074 -0.00071 0.96132 D122 -2.14192 0.00625 0.00000 -0.00262 -0.00259 -2.14451 D123 0.47100 -0.00035 0.00000 -0.01154 -0.01136 0.45964 D124 -2.63295 0.00088 0.00000 -0.01343 -0.01323 -2.64618 D125 1.04945 -0.00222 0.00000 -0.01933 -0.01956 1.02989 D126 -2.05449 -0.00099 0.00000 -0.02121 -0.02144 -2.07593 D127 -0.95614 0.00502 0.00000 0.03086 0.03101 -0.92513 D128 2.22310 0.00625 0.00000 0.02898 0.02913 2.25223 D129 3.11476 -0.00231 0.00000 0.00290 0.00290 3.11766 D130 0.01082 -0.00108 0.00000 0.00102 0.00102 0.01184 D131 -0.89113 -0.00029 0.00000 -0.00421 -0.00421 -0.89534 D132 2.26615 -0.00088 0.00000 -0.00960 -0.00962 2.25652 D133 -0.45413 0.00229 0.00000 -0.00682 -0.00688 -0.46101 D134 2.70315 0.00171 0.00000 -0.01221 -0.01230 2.69085 D135 -2.84638 -0.00276 0.00000 -0.00140 -0.00128 -2.84766 D136 0.31090 -0.00335 0.00000 -0.00679 -0.00669 0.30420 D137 1.19498 -0.00457 0.00000 -0.03924 -0.03918 1.15580 D138 -1.93092 -0.00515 0.00000 -0.04463 -0.04459 -1.97552 D139 0.18161 0.00114 0.00000 -0.00342 -0.00342 0.17818 D140 -2.92605 0.00140 0.00000 -0.00643 -0.00635 -2.93240 D141 -0.30651 0.00055 0.00000 0.00723 0.00716 -0.29935 D142 2.84946 -0.00035 0.00000 0.00167 0.00179 2.85125 Item Value Threshold Converged? Maximum Force 0.039489 0.000450 NO RMS Force 0.007601 0.000300 NO Maximum Displacement 0.165875 0.001800 NO RMS Displacement 0.027744 0.001200 NO Predicted change in Energy=-2.348914D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.126586 -0.368035 -0.330264 2 6 0 -1.621554 -0.702700 -0.212335 3 6 0 -2.196896 1.887542 -0.260203 4 6 0 -3.464742 1.117751 -0.083293 5 1 0 -3.352514 -0.598593 -1.386145 6 1 0 -3.753503 -0.987694 0.324706 7 1 0 -4.255859 1.415262 -0.788122 8 1 0 -3.818577 1.307243 0.939644 9 6 0 -0.957690 0.033726 -1.245127 10 1 0 -0.259882 -0.412262 -1.949105 11 6 0 -1.294483 1.376816 -1.264735 12 1 0 -0.864392 2.042077 -2.012424 13 1 0 -2.291853 2.973167 -0.317002 14 1 0 -1.499345 -1.787707 -0.186307 15 6 0 -1.329478 1.317290 1.901673 16 1 0 -2.102239 1.151520 2.655071 17 6 0 -0.557468 0.150668 1.629988 18 1 0 -0.562780 -0.698279 2.314763 19 6 0 -0.393775 2.450661 2.160372 20 6 0 0.853114 0.693604 1.476070 21 8 0 -0.610234 3.634612 2.411548 22 8 0 1.850851 0.179709 0.974641 23 8 0 0.945751 1.995212 2.034804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546295 0.000000 3 C 2.440667 2.653801 0.000000 4 C 1.543666 2.593846 1.493756 0.000000 5 H 1.104122 2.094013 2.963792 2.157743 0.000000 6 H 1.098175 2.216944 3.321464 2.163966 1.799778 7 H 2.159871 3.428827 2.177400 1.100528 2.286761 8 H 2.213159 3.192779 2.099102 1.098866 3.042814 9 C 2.387989 1.431677 2.437691 2.968211 2.480906 10 H 3.292506 2.225955 3.448697 4.011648 3.148971 11 C 2.697098 2.353488 1.443702 2.484541 2.855253 12 H 3.708884 3.368592 2.206746 3.367156 3.681862 13 H 3.443920 3.737948 1.091250 2.207455 3.876279 14 H 2.164279 1.092178 3.741589 3.509285 2.507557 15 C 3.324373 2.938485 2.398189 2.922201 4.309643 16 H 3.502935 3.448363 3.008241 3.058789 4.577937 17 C 3.272920 2.292306 3.045862 3.510388 4.179800 18 H 3.698422 2.739935 3.998407 4.179715 4.635652 19 C 4.649362 4.132900 3.070429 4.030076 5.534425 20 C 4.497547 3.305202 3.707114 4.610357 5.248748 21 O 5.465413 5.169120 3.564829 4.550499 6.313683 22 O 5.174715 3.774276 4.563529 5.500425 5.766635 23 O 5.269004 4.349646 3.892928 4.970787 6.075014 6 7 8 9 10 6 H 0.000000 7 H 2.695357 0.000000 8 H 2.376788 1.785513 0.000000 9 C 3.365151 3.604915 3.818343 0.000000 10 H 4.207936 4.544839 4.895496 1.086935 0.000000 11 C 3.763510 2.999731 3.351892 1.384812 2.177053 12 H 4.794648 3.659762 4.240506 2.151958 2.528482 13 H 4.270437 2.550753 2.585604 3.358827 4.272446 14 H 2.445891 4.268438 4.028066 2.175341 2.556477 15 C 3.698064 3.975965 2.668561 3.418788 4.354753 16 H 3.568405 4.069793 2.431616 4.215567 5.199820 17 C 3.635144 4.596145 3.528325 2.905192 3.635292 18 H 3.771578 5.266287 4.063654 3.655763 4.284171 19 C 5.145846 4.968033 3.811411 4.213905 5.010195 20 C 5.037194 5.634622 4.742258 3.334571 3.767429 21 O 5.966638 5.334227 4.228075 5.143771 5.959466 22 O 5.761427 6.475016 5.780569 3.582819 3.654301 23 O 5.822813 5.946595 4.936750 4.269481 4.808431 11 12 13 14 15 11 C 0.000000 12 H 1.089307 0.000000 13 H 2.107435 2.403961 0.000000 14 H 3.349504 4.290118 4.828154 0.000000 15 C 3.167161 4.007714 2.930975 3.745599 0.000000 16 H 4.008505 4.910282 3.491070 4.132307 1.091902 17 C 3.228940 4.115677 3.842573 2.818396 1.425068 18 H 4.201692 5.130796 4.836879 2.884329 2.195674 19 C 3.700781 4.219081 3.164347 4.969200 1.492312 20 C 3.548375 4.115555 4.278123 3.801902 2.309509 21 O 4.368169 4.708747 3.272665 6.077903 2.479369 22 O 4.042400 4.445618 5.160790 4.054916 3.502566 23 O 4.035842 4.433833 4.119402 5.022181 2.377808 16 17 18 19 20 16 H 0.000000 17 C 2.106851 0.000000 18 H 2.430535 1.090714 0.000000 19 C 2.202577 2.366024 3.157249 0.000000 20 C 3.214630 1.519280 2.155343 2.260587 0.000000 21 O 2.907084 3.570923 4.334232 1.229506 3.415558 22 O 4.403997 2.496062 2.896965 3.406102 1.229226 23 O 3.222855 2.413687 3.099828 1.420399 1.419489 21 22 23 21 O 0.000000 22 O 4.478615 0.000000 23 O 2.291431 2.288930 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.679901 0.014059 -0.772997 2 6 0 -1.653659 1.146941 -0.539683 3 6 0 -1.158504 -1.106257 0.772026 4 6 0 -2.237501 -1.361176 -0.229017 5 1 0 -3.556500 0.346025 -0.189509 6 1 0 -2.960212 -0.096147 -1.829060 7 1 0 -3.117651 -1.864317 0.199175 8 1 0 -1.810140 -2.007380 -1.008304 9 6 0 -1.530811 1.300485 0.878425 10 1 0 -1.613917 2.255929 1.389939 11 6 0 -1.298459 0.107196 1.541584 12 1 0 -1.197944 0.089807 2.626103 13 1 0 -0.868391 -1.950959 1.399034 14 1 0 -1.942466 2.016548 -1.134011 15 6 0 0.549499 -0.767984 -0.877097 16 1 0 0.387657 -1.330796 -1.798671 17 6 0 0.517893 0.643103 -1.073702 18 1 0 0.617246 1.073500 -2.070970 19 6 0 1.782836 -1.108231 -0.108912 20 6 0 1.630828 1.146406 -0.170224 21 8 0 2.205809 -2.187150 0.301833 22 8 0 1.858923 2.277743 0.252915 23 8 0 2.501393 0.081974 0.181984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2449438 0.7188488 0.5646492 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.0725119384 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.429988996876E-01 A.U. after 15 cycles Convg = 0.9641D-08 -V/T = 1.0009 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.73D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.31D-02 Max=4.30D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.31D-02 Max=1.58D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.62D-03 Max=5.36D-02 LinEq1: Iter= 4 NonCon= 72 RMS=7.16D-04 Max=6.52D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.51D-04 Max=2.89D-03 LinEq1: Iter= 6 NonCon= 72 RMS=4.51D-05 Max=1.00D-03 LinEq1: Iter= 7 NonCon= 72 RMS=1.07D-05 Max=1.52D-04 LinEq1: Iter= 8 NonCon= 68 RMS=1.60D-06 Max=1.67D-05 LinEq1: Iter= 9 NonCon= 21 RMS=2.82D-07 Max=3.90D-06 LinEq1: Iter= 10 NonCon= 3 RMS=5.37D-08 Max=3.26D-07 LinEq1: Iter= 11 NonCon= 0 RMS=9.28D-09 Max=6.71D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 111.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018433491 0.017308043 0.030799005 2 6 -0.014402831 0.008931134 -0.026181340 3 6 0.010474440 -0.007886935 -0.036663082 4 6 0.037694086 -0.023515627 0.010706504 5 1 -0.007709109 -0.005444818 -0.011197783 6 1 -0.003269845 -0.008862798 0.008078980 7 1 -0.006038724 0.007978954 -0.009187482 8 1 -0.009325289 -0.002100539 0.013453377 9 6 -0.008940255 0.004329434 0.028562191 10 1 0.008944081 -0.002341533 0.001070519 11 6 -0.010679571 0.005005849 0.027232888 12 1 0.006869893 0.007737145 0.001136835 13 1 0.000991645 0.009879642 0.016728169 14 1 0.012286549 -0.004353179 0.014685676 15 6 0.009212582 -0.010486094 -0.005416198 16 1 -0.020881088 0.011860703 -0.010737726 17 6 0.001390699 0.024403874 -0.011636119 18 1 -0.011154966 -0.016212460 -0.012456295 19 6 -0.011794716 0.013865881 -0.012150285 20 6 0.010904678 -0.018699103 -0.016186538 21 8 0.014443589 -0.020601347 -0.000966115 22 8 -0.012203424 0.017614213 0.014458491 23 8 -0.015245914 -0.008410439 -0.014133672 ------------------------------------------------------------------- Cartesian Forces: Max 0.037694086 RMS 0.014720307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026229565 RMS 0.005564802 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.04637 -0.00126 0.00048 0.00156 0.00253 Eigenvalues --- 0.00375 0.00434 0.00618 0.00814 0.00880 Eigenvalues --- 0.01006 0.01098 0.01245 0.01290 0.01367 Eigenvalues --- 0.01575 0.01651 0.01922 0.01973 0.02090 Eigenvalues --- 0.02743 0.02835 0.03065 0.03068 0.03332 Eigenvalues --- 0.04291 0.04405 0.04630 0.05503 0.05933 Eigenvalues --- 0.06207 0.06390 0.07930 0.10234 0.10655 Eigenvalues --- 0.11144 0.12124 0.12626 0.15104 0.18197 Eigenvalues --- 0.22820 0.24539 0.26042 0.26482 0.27284 Eigenvalues --- 0.27862 0.29389 0.29656 0.30404 0.32328 Eigenvalues --- 0.34471 0.34925 0.35777 0.36494 0.37461 Eigenvalues --- 0.37623 0.39228 0.41205 0.44126 0.55055 Eigenvalues --- 0.59080 1.11117 1.11865 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R14 1 -0.40264 -0.35225 -0.27600 -0.23513 -0.22809 R7 R9 R17 R11 R5 1 -0.21703 -0.18560 -0.14941 0.12302 0.11187 RFO step: Lambda0=2.576226185D-04 Lambda=-5.17516903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.02883291 RMS(Int)= 0.00068286 Iteration 2 RMS(Cart)= 0.00062474 RMS(Int)= 0.00034537 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00034537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92207 -0.01143 0.00000 -0.02615 -0.02605 2.89602 R2 2.91711 -0.00460 0.00000 -0.01041 -0.01005 2.90705 R3 2.08649 0.01342 0.00000 0.01469 0.01469 2.10118 R4 2.07525 0.01169 0.00000 0.01141 0.01141 2.08666 R5 2.70548 -0.01519 0.00000 -0.02706 -0.02648 2.67899 R6 2.06392 0.00862 0.00000 0.00699 0.00697 2.07089 R7 5.55293 -0.00811 0.00000 0.02416 0.02378 5.57672 R8 4.33183 -0.01320 0.00000 0.04514 0.04500 4.37683 R9 5.17773 -0.01144 0.00000 -0.00256 -0.00274 5.17499 R10 2.82279 0.00346 0.00000 0.00504 0.00463 2.82742 R11 2.72820 -0.02623 0.00000 -0.03216 -0.03257 2.69563 R12 2.06216 0.00751 0.00000 0.00848 0.00850 2.07066 R13 4.53192 -0.00956 0.00000 -0.10511 -0.10554 4.42638 R14 5.68475 -0.00477 0.00000 -0.13666 -0.13714 5.54761 R15 2.07970 0.01238 0.00000 0.01265 0.01265 2.09234 R16 2.07656 0.01017 0.00000 0.01193 0.01231 2.08887 R17 5.52216 -0.01361 0.00000 -0.08010 -0.08008 5.44208 R18 5.04285 -0.00586 0.00000 -0.02856 -0.02754 5.01531 R19 2.05401 0.00601 0.00000 0.00680 0.00680 2.06081 R20 2.61692 0.00600 0.00000 0.01222 0.01237 2.62928 R21 2.05849 0.00666 0.00000 0.00687 0.00687 2.06536 R22 5.53874 -0.00497 0.00000 -0.11649 -0.11644 5.42230 R23 5.32600 -0.00797 0.00000 0.03067 0.03088 5.35687 R24 2.06340 0.00929 0.00000 0.00823 0.00856 2.07196 R25 2.69299 -0.00227 0.00000 -0.01164 -0.01200 2.68099 R26 2.82006 -0.01097 0.00000 -0.00387 -0.00389 2.81617 R27 2.06115 0.00857 0.00000 0.00570 0.00575 2.06690 R28 2.87102 -0.00846 0.00000 -0.01252 -0.01250 2.85852 R29 2.32343 -0.02258 0.00000 -0.00751 -0.00751 2.31592 R30 2.68416 -0.01150 0.00000 -0.00729 -0.00730 2.67686 R31 2.32290 -0.02317 0.00000 -0.00761 -0.00761 2.31529 R32 2.68245 -0.01482 0.00000 -0.00639 -0.00637 2.67608 A1 1.99251 0.00166 0.00000 0.00254 0.00222 1.99474 A2 1.79969 -0.00003 0.00000 -0.00027 -0.00018 1.79952 A3 1.96929 -0.00187 0.00000 -0.00166 -0.00162 1.96767 A4 1.88511 -0.00292 0.00000 -0.00485 -0.00487 1.88024 A5 1.89930 0.00324 0.00000 0.00884 0.00904 1.90834 A6 1.91316 -0.00050 0.00000 -0.00598 -0.00603 1.90713 A7 1.85978 0.00419 0.00000 0.03257 0.03139 1.89117 A8 1.90259 0.00135 0.00000 0.02087 0.02031 1.92290 A9 1.57363 -0.00146 0.00000 -0.01458 -0.01437 1.55926 A10 2.01810 -0.00159 0.00000 -0.01942 -0.01927 1.99883 A11 2.03320 -0.00189 0.00000 -0.01820 -0.01820 2.01500 A12 2.06725 0.00594 0.00000 0.03036 0.02826 2.09551 A13 1.69037 -0.00978 0.00000 -0.05740 -0.05709 1.63328 A14 1.74471 -0.00987 0.00000 -0.06123 -0.06099 1.68372 A15 2.07754 -0.00670 0.00000 -0.05464 -0.05464 2.02290 A16 2.28451 -0.00038 0.00000 -0.00979 -0.00961 2.27490 A17 1.50714 -0.00327 0.00000 -0.01214 -0.01166 1.49548 A18 0.79111 0.00251 0.00000 -0.00014 -0.00031 0.79080 A19 2.01599 0.00145 0.00000 0.01087 0.01052 2.02652 A20 2.03196 0.00167 0.00000 -0.00172 -0.00193 2.03004 A21 1.35497 -0.00367 0.00000 -0.00387 -0.00383 1.35114 A22 1.94993 0.00399 0.00000 0.01831 0.01813 1.96806 A23 1.89340 -0.00590 0.00000 -0.02541 -0.02554 1.86786 A24 2.17496 -0.00285 0.00000 -0.00590 -0.00589 2.16907 A25 1.87191 -0.00307 0.00000 -0.02721 -0.02717 1.84474 A26 1.86621 0.00285 0.00000 0.01700 0.01691 1.88313 A27 1.89147 0.00092 0.00000 0.00350 0.00330 1.89477 A28 1.96649 -0.00098 0.00000 -0.00825 -0.00818 1.95831 A29 1.58513 -0.00080 0.00000 0.01849 0.01876 1.60389 A30 1.97683 -0.00226 0.00000 -0.01804 -0.01874 1.95810 A31 1.86992 0.00195 0.00000 0.01482 0.01465 1.88457 A32 1.89453 -0.00249 0.00000 -0.00935 -0.00841 1.88612 A33 2.79887 -0.00022 0.00000 -0.02564 -0.02624 2.77264 A34 2.15778 -0.00388 0.00000 -0.00522 -0.00544 2.15234 A35 1.97831 0.00490 0.00000 0.01401 0.01442 1.99272 A36 2.14709 -0.00102 0.00000 -0.00877 -0.00899 2.13810 A37 2.07747 0.00129 0.00000 0.00259 0.00201 2.07948 A38 2.10405 -0.00381 0.00000 -0.00118 -0.00090 2.10315 A39 2.10135 0.00253 0.00000 -0.00157 -0.00129 2.10006 A40 1.02275 0.00255 0.00000 0.01079 0.01058 1.03333 A41 0.91694 -0.00025 0.00000 -0.00049 -0.00067 0.91627 A42 1.20825 0.00189 0.00000 0.00004 -0.00010 1.20815 A43 1.38080 0.00449 0.00000 0.02301 0.02295 1.40375 A44 1.89830 0.00118 0.00000 -0.00507 -0.00533 1.89297 A45 2.35905 -0.00388 0.00000 -0.00921 -0.00923 2.34981 A46 0.84803 0.00442 0.00000 0.01862 0.01864 0.86667 A47 1.79132 -0.00042 0.00000 0.01831 0.01819 1.80951 A48 1.77468 -0.00536 0.00000 -0.01971 -0.01957 1.75511 A49 0.77340 0.00354 0.00000 0.01628 0.01645 0.78985 A50 1.51195 -0.00165 0.00000 -0.02888 -0.02882 1.48313 A51 1.78283 -0.00273 0.00000 0.00705 0.00689 1.78972 A52 2.24949 -0.00143 0.00000 -0.00563 -0.00553 2.24396 A53 0.95571 0.00409 0.00000 0.02098 0.02094 0.97665 A54 1.14620 -0.00512 0.00000 -0.04272 -0.04233 1.10387 A55 2.01916 -0.00127 0.00000 0.00017 -0.00019 2.01898 A56 2.27865 0.00078 0.00000 0.00868 0.00877 2.28742 A57 1.95594 -0.00410 0.00000 -0.04078 -0.04083 1.91511 A58 2.08985 0.00185 0.00000 0.03120 0.03125 2.12110 A59 1.47870 -0.00545 0.00000 -0.02369 -0.02345 1.45524 A60 1.97214 0.00355 0.00000 0.01583 0.01570 1.98785 A61 2.02577 0.00274 0.00000 0.01468 0.01434 2.04011 A62 1.89137 -0.00028 0.00000 -0.00322 -0.00312 1.88825 A63 2.07442 -0.00372 0.00000 -0.01082 -0.01078 2.06364 A64 2.10000 0.00447 0.00000 -0.00166 -0.00178 2.09822 A65 1.43807 -0.00450 0.00000 -0.02692 -0.02653 1.41153 A66 2.08377 -0.00451 0.00000 -0.01591 -0.01587 2.06790 A67 2.11163 0.00003 0.00000 0.01347 0.01292 2.12455 A68 1.80260 0.00143 0.00000 0.01211 0.01211 1.81472 A69 1.92440 0.00190 0.00000 0.01527 0.01474 1.93914 A70 2.28678 0.01476 0.00000 0.02287 0.02291 2.30969 A71 1.90971 -0.00465 0.00000 -0.00592 -0.00600 1.90371 A72 2.08617 -0.01012 0.00000 -0.01693 -0.01689 2.06927 A73 2.27252 0.01570 0.00000 0.02886 0.02887 2.30138 A74 1.92666 -0.00568 0.00000 -0.01113 -0.01115 1.91551 A75 2.08396 -0.01002 0.00000 -0.01768 -0.01768 2.06629 A76 1.84136 0.00976 0.00000 0.01125 0.01119 1.85255 D1 -1.10249 0.01173 0.00000 0.04892 0.04953 -1.05296 D2 2.93091 0.00057 0.00000 -0.02494 -0.02502 2.90589 D3 0.59393 0.00125 0.00000 -0.01407 -0.01409 0.57984 D4 0.81825 0.00157 0.00000 -0.01475 -0.01466 0.80360 D5 1.26341 0.00447 0.00000 -0.01453 -0.01451 1.24890 D6 0.93781 0.00902 0.00000 0.04417 0.04467 0.98248 D7 -1.31198 -0.00214 0.00000 -0.02969 -0.02988 -1.34186 D8 2.63423 -0.00147 0.00000 -0.01881 -0.01895 2.61528 D9 2.85856 -0.00114 0.00000 -0.01950 -0.01952 2.83904 D10 -2.97947 0.00175 0.00000 -0.01928 -0.01937 -2.99884 D11 3.00028 0.00748 0.00000 0.03608 0.03661 3.03689 D12 0.75049 -0.00368 0.00000 -0.03778 -0.03794 0.71255 D13 -1.58649 -0.00300 0.00000 -0.02691 -0.02701 -1.61350 D14 -1.36216 -0.00267 0.00000 -0.02759 -0.02758 -1.38974 D15 -0.91700 0.00022 0.00000 -0.02737 -0.02743 -0.94444 D16 0.33369 -0.00191 0.00000 -0.00915 -0.00899 0.32470 D17 2.47030 -0.00242 0.00000 -0.01879 -0.01962 2.45068 D18 -1.71617 -0.00553 0.00000 -0.03330 -0.03299 -1.74916 D19 -0.59777 -0.00194 0.00000 0.00113 0.00131 -0.59646 D20 -1.65666 -0.00094 0.00000 -0.00715 -0.00691 -1.66356 D21 0.47996 -0.00145 0.00000 -0.01679 -0.01754 0.46242 D22 2.57667 -0.00456 0.00000 -0.03130 -0.03090 2.54577 D23 -2.58811 -0.00097 0.00000 0.00314 0.00339 -2.58472 D24 2.55078 -0.00049 0.00000 -0.00218 -0.00195 2.54883 D25 -1.59579 -0.00100 0.00000 -0.01182 -0.01259 -1.60837 D26 0.50093 -0.00410 0.00000 -0.02633 -0.02595 0.47497 D27 1.61933 -0.00051 0.00000 0.00810 0.00834 1.62767 D28 -2.25824 -0.00650 0.00000 -0.04790 -0.04891 -2.30715 D29 0.88010 -0.00654 0.00000 -0.03918 -0.04006 0.84004 D30 -0.10803 0.00306 0.00000 0.02904 0.03013 -0.07789 D31 3.03032 0.00302 0.00000 0.03777 0.03898 3.06930 D32 2.41544 -0.00256 0.00000 -0.01951 -0.01878 2.39666 D33 -0.72940 -0.00259 0.00000 -0.01079 -0.00993 -0.73933 D34 1.91851 -0.00189 0.00000 -0.01117 -0.01139 1.90712 D35 -1.22633 -0.00192 0.00000 -0.00245 -0.00254 -1.22887 D36 1.68248 -0.00174 0.00000 -0.00326 -0.00406 1.67843 D37 -1.46236 -0.00178 0.00000 0.00547 0.00479 -1.45757 D38 -0.98655 -0.00254 0.00000 -0.00312 -0.00325 -0.98981 D39 -0.34672 -0.00079 0.00000 0.00385 0.00378 -0.34294 D40 -0.05588 0.00169 0.00000 0.01849 0.01825 -0.03763 D41 -1.03770 -0.00126 0.00000 0.00358 0.00354 -1.03416 D42 0.87865 -0.00439 0.00000 -0.03249 -0.03250 0.84615 D43 -2.27618 -0.00018 0.00000 0.00854 0.00835 -2.26782 D44 0.87572 0.00112 0.00000 0.02563 0.02555 0.90127 D45 1.51556 0.00287 0.00000 0.03260 0.03258 1.54814 D46 1.80640 0.00535 0.00000 0.04723 0.04706 1.85345 D47 0.82457 0.00240 0.00000 0.03233 0.03235 0.85692 D48 2.74093 -0.00073 0.00000 -0.00374 -0.00369 2.73724 D49 -0.41390 0.00349 0.00000 0.03729 0.03716 -0.37674 D50 -3.00557 -0.00284 0.00000 -0.01394 -0.01365 -3.01921 D51 -2.36573 -0.00109 0.00000 -0.00697 -0.00662 -2.37234 D52 -2.07489 0.00139 0.00000 0.00766 0.00786 -2.06704 D53 -3.05671 -0.00156 0.00000 -0.00724 -0.00685 -3.06357 D54 -1.14036 -0.00469 0.00000 -0.04331 -0.04289 -1.18325 D55 1.98800 -0.00048 0.00000 -0.00228 -0.00204 1.98596 D56 3.05133 0.00062 0.00000 0.00767 0.00768 3.05900 D57 -2.59202 0.00238 0.00000 0.01464 0.01471 -2.57731 D58 -2.30119 0.00485 0.00000 0.02928 0.02918 -2.27201 D59 3.00018 0.00191 0.00000 0.01437 0.01447 3.01465 D60 -1.36665 -0.00122 0.00000 -0.02170 -0.02157 -1.38822 D61 1.76170 0.00299 0.00000 0.01933 0.01928 1.78099 D62 -2.45325 -0.00242 0.00000 -0.00986 -0.01010 -2.46336 D63 -0.46526 -0.00406 0.00000 -0.01617 -0.01566 -0.48092 D64 0.59692 -0.00522 0.00000 -0.02934 -0.02973 0.56719 D65 -1.48537 -0.00692 0.00000 -0.03432 -0.03377 -1.51913 D66 2.70927 -0.00378 0.00000 -0.02181 -0.02179 2.68748 D67 2.93615 0.00475 0.00000 0.01047 0.01003 2.94618 D68 0.85387 0.00305 0.00000 0.00550 0.00599 0.85986 D69 -1.23468 0.00619 0.00000 0.01800 0.01797 -1.21671 D70 -1.54405 -0.00057 0.00000 -0.02164 -0.02200 -1.56605 D71 2.65686 -0.00226 0.00000 -0.02662 -0.02604 2.63082 D72 0.56831 0.00087 0.00000 -0.01411 -0.01406 0.55425 D73 -0.87796 0.00944 0.00000 0.03941 0.03964 -0.83832 D74 2.29036 0.00904 0.00000 0.04654 0.04670 2.33706 D75 3.02942 0.00091 0.00000 0.01024 0.01011 3.03954 D76 -0.08545 0.00051 0.00000 0.01737 0.01718 -0.06827 D77 0.94579 0.00287 0.00000 0.03366 0.03364 0.97943 D78 -2.16908 0.00247 0.00000 0.04079 0.04070 -2.12837 D79 0.73389 0.00420 0.00000 0.03905 0.03900 0.77289 D80 -2.38098 0.00380 0.00000 0.04618 0.04607 -2.33492 D81 -0.87893 -0.00309 0.00000 -0.02412 -0.02348 -0.90241 D82 -2.43408 -0.00099 0.00000 -0.00364 -0.00350 -2.43758 D83 -0.45761 -0.00293 0.00000 -0.02174 -0.02107 -0.47868 D84 1.49878 -0.00511 0.00000 -0.02586 -0.02533 1.47346 D85 0.34737 -0.00006 0.00000 -0.00569 -0.00561 0.34176 D86 2.37858 0.00437 0.00000 0.01834 0.01816 2.39674 D87 -1.69145 -0.00323 0.00000 -0.02479 -0.02472 -1.71617 D88 0.27739 -0.00001 0.00000 -0.01444 -0.01451 0.26288 D89 2.47641 -0.00482 0.00000 -0.01607 -0.01609 2.46032 D90 -2.58526 0.00115 0.00000 0.03619 0.03594 -2.54932 D91 -0.55404 0.00557 0.00000 0.06023 0.05970 -0.49434 D92 1.65911 -0.00202 0.00000 0.01710 0.01682 1.67593 D93 -2.65524 0.00119 0.00000 0.02745 0.02704 -2.62820 D94 -0.45621 -0.00362 0.00000 0.02582 0.02545 -0.43076 D95 0.03934 0.00105 0.00000 0.01297 0.01273 0.05207 D96 -3.12893 0.00135 0.00000 0.00586 0.00568 -3.12324 D97 -3.10547 0.00101 0.00000 0.02164 0.02150 -3.08397 D98 0.00944 0.00130 0.00000 0.01453 0.01446 0.02390 D99 -0.69170 -0.00362 0.00000 0.00099 0.00112 -0.69059 D100 -2.43577 -0.00071 0.00000 0.02936 0.02953 -2.40624 D101 1.68610 -0.00456 0.00000 -0.01122 -0.01116 1.67494 D102 -0.14393 -0.00146 0.00000 0.01212 0.01226 -0.13167 D103 -1.88800 0.00145 0.00000 0.04050 0.04067 -1.84733 D104 2.23387 -0.00240 0.00000 -0.00009 -0.00002 2.23385 D105 0.17887 0.00126 0.00000 0.02980 0.02971 0.20858 D106 -1.56520 0.00418 0.00000 0.05817 0.05812 -1.50708 D107 2.55667 0.00033 0.00000 0.01759 0.01743 2.57410 D108 -0.91097 -0.00350 0.00000 -0.00260 -0.00261 -0.91358 D109 -2.65503 -0.00059 0.00000 0.02578 0.02580 -2.62923 D110 1.46684 -0.00444 0.00000 -0.01481 -0.01489 1.45195 D111 1.45287 -0.00367 0.00000 -0.01331 -0.01328 1.43959 D112 -0.29120 -0.00076 0.00000 0.01507 0.01513 -0.27607 D113 -2.45251 -0.00461 0.00000 -0.02552 -0.02556 -2.47807 D114 -2.55993 0.00258 0.00000 0.01625 0.01632 -2.54361 D115 1.97919 0.00549 0.00000 0.04463 0.04473 2.02392 D116 -0.18212 0.00164 0.00000 0.00404 0.00404 -0.17809 D117 2.23042 0.00048 0.00000 -0.01257 -0.01263 2.21779 D118 -0.87541 0.00145 0.00000 -0.01248 -0.01253 -0.88793 D119 1.23797 0.00084 0.00000 -0.01127 -0.01127 1.22670 D120 -1.86786 0.00181 0.00000 -0.01118 -0.01117 -1.87902 D121 0.96132 0.00407 0.00000 -0.00241 -0.00239 0.95892 D122 -2.14451 0.00504 0.00000 -0.00232 -0.00229 -2.14680 D123 0.45964 0.00035 0.00000 -0.01313 -0.01290 0.44674 D124 -2.64618 0.00132 0.00000 -0.01304 -0.01281 -2.65899 D125 1.02989 -0.00208 0.00000 -0.02520 -0.02552 1.00437 D126 -2.07593 -0.00111 0.00000 -0.02511 -0.02542 -2.10135 D127 -0.92513 0.00491 0.00000 0.03055 0.03070 -0.89443 D128 2.25223 0.00588 0.00000 0.03064 0.03080 2.28303 D129 3.11766 -0.00194 0.00000 -0.00030 -0.00030 3.11736 D130 0.01184 -0.00097 0.00000 -0.00020 -0.00021 0.01163 D131 -0.89534 -0.00004 0.00000 -0.00562 -0.00564 -0.90098 D132 2.25652 -0.00067 0.00000 -0.01101 -0.01106 2.24546 D133 -0.46101 0.00168 0.00000 -0.00845 -0.00851 -0.46952 D134 2.69085 0.00105 0.00000 -0.01384 -0.01394 2.67692 D135 -2.84766 -0.00225 0.00000 -0.00397 -0.00385 -2.85151 D136 0.30420 -0.00288 0.00000 -0.00936 -0.00928 0.29493 D137 1.15580 -0.00447 0.00000 -0.03855 -0.03853 1.11727 D138 -1.97552 -0.00510 0.00000 -0.04394 -0.04396 -2.01947 D139 0.17818 0.00063 0.00000 -0.00452 -0.00451 0.17367 D140 -2.93240 0.00089 0.00000 -0.00536 -0.00534 -2.93774 D141 -0.29935 0.00090 0.00000 0.00932 0.00924 -0.29011 D142 2.85125 0.00018 0.00000 0.00428 0.00434 2.85559 Item Value Threshold Converged? Maximum Force 0.026230 0.000450 NO RMS Force 0.005565 0.000300 NO Maximum Displacement 0.169286 0.001800 NO RMS Displacement 0.028783 0.001200 NO Predicted change in Energy=-1.854783D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.132363 -0.378034 -0.329159 2 6 0 -1.642252 -0.723338 -0.234719 3 6 0 -2.193937 1.886879 -0.233404 4 6 0 -3.456842 1.102375 -0.065315 5 1 0 -3.374102 -0.593293 -1.392899 6 1 0 -3.759446 -1.011609 0.322481 7 1 0 -4.245225 1.422131 -0.773937 8 1 0 -3.829592 1.271739 0.961447 9 6 0 -0.944370 0.042122 -1.202603 10 1 0 -0.208232 -0.383177 -1.885597 11 6 0 -1.273349 1.394023 -1.205214 12 1 0 -0.807305 2.073974 -1.922842 13 1 0 -2.299828 2.977061 -0.264320 14 1 0 -1.508041 -1.810171 -0.193371 15 6 0 -1.337102 1.320749 1.871798 16 1 0 -2.130889 1.175503 2.614073 17 6 0 -0.567107 0.156394 1.618532 18 1 0 -0.587803 -0.704751 2.292552 19 6 0 -0.400556 2.457236 2.100125 20 6 0 0.841599 0.680142 1.447102 21 8 0 -0.586506 3.646630 2.329686 22 8 0 1.847734 0.176543 0.962138 23 8 0 0.931379 1.992459 1.971659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532509 0.000000 3 C 2.453497 2.667881 0.000000 4 C 1.538347 2.579663 1.496205 0.000000 5 H 1.111898 2.087485 2.981354 2.155137 0.000000 6 H 1.104212 2.208185 3.340817 2.170458 1.807210 7 H 2.162610 3.416030 2.171623 1.107220 2.281207 8 H 2.207611 3.193055 2.116940 1.105382 3.037888 9 C 2.393062 1.417663 2.429792 2.954669 2.518642 10 H 3.312562 2.213035 3.438883 4.009208 3.210861 11 C 2.713594 2.358213 1.426465 2.480336 2.897898 12 H 3.736049 3.372218 2.193616 3.378528 3.739465 13 H 3.457453 3.758488 1.095749 2.211952 3.895534 14 H 2.169764 1.095869 3.760350 3.506729 2.530186 15 C 3.309538 2.951071 2.342338 2.879825 4.297810 16 H 3.475492 3.458320 2.935670 2.990422 4.553026 17 C 3.264913 2.316118 3.011780 3.475743 4.184491 18 H 3.668092 2.738486 3.959377 4.129967 4.621519 19 C 4.626333 4.136346 2.997813 3.983173 5.508986 20 C 4.479645 3.311766 3.673526 4.576274 5.240170 21 O 5.454243 5.175654 3.499999 4.521957 6.293273 22 O 5.174590 3.797665 4.548591 5.481911 5.779829 23 O 5.237080 4.343643 3.826363 4.919146 6.045124 6 7 8 9 10 6 H 0.000000 7 H 2.713154 0.000000 8 H 2.372104 1.790790 0.000000 9 C 3.370591 3.603307 3.810456 0.000000 10 H 4.228670 4.559850 4.894758 1.090531 0.000000 11 C 3.781745 3.003137 3.353171 1.391356 2.180787 12 H 4.824669 3.682957 4.254048 2.160082 2.529400 13 H 4.287693 2.542063 2.598231 3.366230 4.277208 14 H 2.443896 4.275162 4.027577 2.183406 2.566991 15 C 3.702435 3.932858 2.653987 3.352770 4.277350 16 H 3.561889 4.001232 2.371925 4.154443 5.135477 17 C 3.637995 4.566678 3.509924 2.848541 3.563544 18 H 3.746286 5.225296 4.023376 3.591806 4.207661 19 C 5.145391 4.910515 3.802667 4.127533 4.898052 20 C 5.029554 5.599941 4.733485 3.258480 3.652352 21 O 5.982943 5.288392 4.246150 5.059409 5.843890 22 O 5.767264 6.456748 5.781997 3.535537 3.556667 23 O 5.809307 5.887342 4.920042 4.171114 4.671272 11 12 13 14 15 11 C 0.000000 12 H 1.092941 0.000000 13 H 2.108305 2.407049 0.000000 14 H 3.368348 4.309139 4.852788 0.000000 15 C 3.078545 3.904783 2.869357 3.754571 0.000000 16 H 3.920470 4.810688 3.399897 4.145351 1.096433 17 C 3.162917 4.034369 3.808361 2.834736 1.418717 18 H 4.136326 5.053617 4.798371 2.872039 2.200257 19 C 3.580148 4.061601 3.077020 4.969649 1.490254 20 C 3.466614 4.002272 4.251278 3.796528 2.310299 21 O 4.247530 4.539383 3.180041 6.082082 2.486520 22 O 3.990092 4.355754 5.152608 4.067366 3.504264 23 O 3.912988 4.265772 4.050893 5.009803 2.367947 16 17 18 19 20 16 H 0.000000 17 C 2.115443 0.000000 18 H 2.453537 1.093756 0.000000 19 C 2.213828 2.356596 3.173366 0.000000 20 C 3.231546 1.512664 2.162384 2.264388 0.000000 21 O 2.927877 3.562003 4.351540 1.225534 3.408591 22 O 4.422245 2.502542 2.911790 3.398733 1.225198 23 O 3.233821 2.396100 3.112206 1.416535 1.416120 21 22 23 21 O 0.000000 22 O 4.453899 0.000000 23 O 2.273420 2.270769 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696643 0.047623 -0.727212 2 6 0 -1.684718 1.174154 -0.491585 3 6 0 -1.124217 -1.119004 0.751336 4 6 0 -2.234959 -1.332336 -0.228139 5 1 0 -3.567295 0.357421 -0.108902 6 1 0 -3.009306 -0.031269 -1.783291 7 1 0 -3.100952 -1.850069 0.227872 8 1 0 -1.849804 -1.965688 -1.048133 9 6 0 -1.454933 1.283390 0.903059 10 1 0 -1.470983 2.232260 1.440318 11 6 0 -1.198012 0.070692 1.534904 12 1 0 -1.023647 0.036385 2.613301 13 1 0 -0.817699 -1.993480 1.336148 14 1 0 -1.963357 2.060211 -1.073128 15 6 0 0.508889 -0.759514 -0.888871 16 1 0 0.307175 -1.330351 -1.802995 17 6 0 0.493945 0.646919 -1.074557 18 1 0 0.551730 1.096317 -2.070050 19 6 0 1.741097 -1.115485 -0.130053 20 6 0 1.612836 1.144561 -0.186534 21 8 0 2.176592 -2.184226 0.282345 22 8 0 1.879020 2.259573 0.245908 23 8 0 2.464942 0.067436 0.158594 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562918 0.7332713 0.5735504 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 456.8472361161 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.245005064290E-01 A.U. after 15 cycles Convg = 0.9956D-08 -V/T = 1.0005 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.62D-01 Max=4.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.27D-02 Max=4.79D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.20D-02 Max=1.69D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.42D-03 Max=5.79D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.55D-04 Max=6.37D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.35D-04 Max=1.98D-03 LinEq1: Iter= 6 NonCon= 72 RMS=3.85D-05 Max=7.58D-04 LinEq1: Iter= 7 NonCon= 72 RMS=9.56D-06 Max=1.35D-04 LinEq1: Iter= 8 NonCon= 67 RMS=1.51D-06 Max=2.03D-05 LinEq1: Iter= 9 NonCon= 20 RMS=2.30D-07 Max=2.61D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.01D-08 Max=2.69D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.64D-09 Max=5.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 109.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012950567 0.013130052 0.025544459 2 6 -0.012196492 0.005582211 -0.023624259 3 6 0.003881747 -0.004040418 -0.029305842 4 6 0.030598012 -0.017962386 0.011187003 5 1 -0.006695718 -0.004671934 -0.007052254 6 1 -0.001701561 -0.006061106 0.005709933 7 1 -0.003511563 0.006200816 -0.006343917 8 1 -0.006881846 -0.001915955 0.009136609 9 6 -0.006327139 0.003484798 0.020682176 10 1 0.007750410 -0.001075764 0.002508557 11 6 -0.006428420 0.002701669 0.018241597 12 1 0.006623989 0.005383847 0.002582625 13 1 0.000553423 0.006338463 0.015525828 14 1 0.011195341 -0.001212553 0.012890633 15 6 0.005370187 -0.010809127 0.000575162 16 1 -0.016933824 0.011688712 -0.012760758 17 6 0.002014778 0.017607008 -0.005738276 18 1 -0.011008480 -0.013497382 -0.013896200 19 6 -0.008436580 0.009444214 -0.012664837 20 6 0.006546055 -0.013698366 -0.012666868 21 8 0.009571556 -0.013126020 0.000841622 22 8 -0.007074390 0.011213666 0.010078687 23 8 -0.009860053 -0.004704445 -0.011451680 ------------------------------------------------------------------- Cartesian Forces: Max 0.030598012 RMS 0.011472609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016919369 RMS 0.004169368 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.04445 -0.00016 0.00065 0.00158 0.00291 Eigenvalues --- 0.00395 0.00433 0.00619 0.00809 0.00876 Eigenvalues --- 0.01013 0.01131 0.01259 0.01323 0.01380 Eigenvalues --- 0.01579 0.01625 0.01909 0.01968 0.02080 Eigenvalues --- 0.02693 0.02803 0.03024 0.03048 0.03256 Eigenvalues --- 0.04324 0.04481 0.04798 0.05532 0.06010 Eigenvalues --- 0.06245 0.06500 0.07974 0.10358 0.10766 Eigenvalues --- 0.11158 0.12108 0.12771 0.15232 0.18880 Eigenvalues --- 0.22852 0.24787 0.25699 0.26313 0.27314 Eigenvalues --- 0.27697 0.29044 0.30950 0.31189 0.32926 Eigenvalues --- 0.33925 0.35295 0.35959 0.36380 0.36985 Eigenvalues --- 0.37630 0.38549 0.43270 0.45322 0.56444 Eigenvalues --- 0.59178 1.13631 1.14401 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R14 1 -0.39578 -0.35699 -0.27512 -0.23570 -0.22723 R7 R9 R17 R11 D74 1 -0.21676 -0.17904 -0.15299 0.11679 -0.11081 RFO step: Lambda0=7.096396721D-05 Lambda=-4.15440334D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.03032848 RMS(Int)= 0.00065458 Iteration 2 RMS(Cart)= 0.00063191 RMS(Int)= 0.00034387 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00034387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89602 -0.00773 0.00000 -0.02084 -0.02070 2.87533 R2 2.90705 -0.00324 0.00000 -0.00862 -0.00818 2.89887 R3 2.10118 0.00911 0.00000 0.01139 0.01139 2.11257 R4 2.08666 0.00781 0.00000 0.00842 0.00842 2.09508 R5 2.67899 -0.00976 0.00000 -0.01962 -0.01904 2.65995 R6 2.07089 0.00586 0.00000 0.00479 0.00483 2.07572 R7 5.57672 -0.00581 0.00000 0.02681 0.02622 5.60294 R8 4.37683 -0.01037 0.00000 0.03701 0.03688 4.41370 R9 5.17499 -0.01056 0.00000 -0.01291 -0.01303 5.16196 R10 2.82742 0.00237 0.00000 0.00298 0.00274 2.83016 R11 2.69563 -0.01692 0.00000 -0.02108 -0.02150 2.67413 R12 2.07066 0.00506 0.00000 0.00593 0.00599 2.07665 R13 4.42638 -0.00730 0.00000 -0.10402 -0.10444 4.32194 R14 5.54761 -0.00523 0.00000 -0.14794 -0.14851 5.39910 R15 2.09234 0.00835 0.00000 0.00994 0.00994 2.10228 R16 2.08887 0.00688 0.00000 0.00905 0.00959 2.09846 R17 5.44208 -0.01155 0.00000 -0.07607 -0.07612 5.36596 R18 5.01531 -0.00510 0.00000 -0.02502 -0.02410 4.99121 R19 2.06081 0.00408 0.00000 0.00523 0.00523 2.06603 R20 2.62928 0.00420 0.00000 0.00873 0.00887 2.63815 R21 2.06536 0.00448 0.00000 0.00491 0.00491 2.07027 R22 5.42230 -0.00464 0.00000 -0.12040 -0.12028 5.30202 R23 5.35687 -0.00740 0.00000 0.02086 0.02104 5.37792 R24 2.07196 0.00603 0.00000 0.00458 0.00498 2.07694 R25 2.68099 -0.00147 0.00000 -0.00807 -0.00843 2.67256 R26 2.81617 -0.00708 0.00000 -0.00193 -0.00194 2.81423 R27 2.06690 0.00570 0.00000 0.00297 0.00308 2.06998 R28 2.85852 -0.00551 0.00000 -0.01024 -0.01026 2.84826 R29 2.31592 -0.01403 0.00000 -0.00462 -0.00462 2.31130 R30 2.67686 -0.00705 0.00000 -0.00473 -0.00467 2.67219 R31 2.31529 -0.01441 0.00000 -0.00469 -0.00469 2.31060 R32 2.67608 -0.00937 0.00000 -0.00322 -0.00317 2.67291 A1 1.99474 0.00115 0.00000 0.00208 0.00176 1.99649 A2 1.79952 0.00004 0.00000 0.00041 0.00052 1.80004 A3 1.96767 -0.00129 0.00000 -0.00132 -0.00129 1.96638 A4 1.88024 -0.00215 0.00000 -0.00423 -0.00425 1.87599 A5 1.90834 0.00251 0.00000 0.00834 0.00854 1.91688 A6 1.90713 -0.00062 0.00000 -0.00668 -0.00672 1.90041 A7 1.89117 0.00370 0.00000 0.03066 0.02946 1.92064 A8 1.92290 0.00140 0.00000 0.01998 0.01951 1.94240 A9 1.55926 -0.00163 0.00000 -0.01328 -0.01310 1.54616 A10 1.99883 -0.00180 0.00000 -0.02024 -0.02008 1.97875 A11 2.01500 -0.00206 0.00000 -0.02331 -0.02333 1.99167 A12 2.09551 0.00415 0.00000 0.02429 0.02218 2.11768 A13 1.63328 -0.00773 0.00000 -0.05770 -0.05731 1.57597 A14 1.68372 -0.00798 0.00000 -0.05734 -0.05709 1.62664 A15 2.02290 -0.00560 0.00000 -0.04920 -0.04922 1.97368 A16 2.27490 -0.00060 0.00000 -0.00757 -0.00752 2.26739 A17 1.49548 -0.00280 0.00000 -0.01098 -0.01049 1.48499 A18 0.79080 0.00191 0.00000 -0.00012 -0.00027 0.79054 A19 2.02652 0.00160 0.00000 0.01159 0.01125 2.03777 A20 2.03004 0.00108 0.00000 -0.00174 -0.00191 2.02812 A21 1.35114 -0.00316 0.00000 -0.00158 -0.00152 1.34961 A22 1.96806 0.00355 0.00000 0.01888 0.01856 1.98662 A23 1.86786 -0.00517 0.00000 -0.02800 -0.02809 1.83977 A24 2.16907 -0.00267 0.00000 -0.00549 -0.00550 2.16358 A25 1.84474 -0.00294 0.00000 -0.03260 -0.03259 1.81216 A26 1.88313 0.00248 0.00000 0.01575 0.01563 1.89876 A27 1.89477 0.00063 0.00000 0.00196 0.00173 1.89650 A28 1.95831 -0.00085 0.00000 -0.00725 -0.00719 1.95112 A29 1.60389 -0.00041 0.00000 0.02044 0.02061 1.62449 A30 1.95810 -0.00219 0.00000 -0.01845 -0.01907 1.93903 A31 1.88457 0.00176 0.00000 0.01422 0.01410 1.89867 A32 1.88612 -0.00190 0.00000 -0.00679 -0.00588 1.88024 A33 2.77264 -0.00032 0.00000 -0.02712 -0.02763 2.74501 A34 2.15234 -0.00283 0.00000 -0.00541 -0.00562 2.14672 A35 1.99272 0.00390 0.00000 0.01338 0.01376 2.00648 A36 2.13810 -0.00107 0.00000 -0.00801 -0.00822 2.12988 A37 2.07948 0.00067 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-0.02883 2.60199 D72 0.55425 0.00066 0.00000 -0.01921 -0.01918 0.53507 D73 -0.83832 0.00825 0.00000 0.03905 0.03927 -0.79905 D74 2.33706 0.00825 0.00000 0.04925 0.04945 2.38651 D75 3.03954 0.00040 0.00000 0.00584 0.00558 3.04512 D76 -0.06827 0.00040 0.00000 0.01604 0.01576 -0.05251 D77 0.97943 0.00245 0.00000 0.03366 0.03356 1.01299 D78 -2.12837 0.00245 0.00000 0.04386 0.04374 -2.08464 D79 0.77289 0.00383 0.00000 0.04225 0.04224 0.81513 D80 -2.33492 0.00383 0.00000 0.05245 0.05242 -2.28250 D81 -0.90241 -0.00246 0.00000 -0.02326 -0.02255 -0.92496 D82 -2.43758 -0.00095 0.00000 -0.00356 -0.00340 -2.44098 D83 -0.47868 -0.00247 0.00000 -0.03163 -0.03091 -0.50958 D84 1.47346 -0.00436 0.00000 -0.03410 -0.03347 1.43999 D85 0.34176 0.00020 0.00000 -0.00746 -0.00736 0.33440 D86 2.39674 0.00363 0.00000 0.01603 0.01580 2.41254 D87 -1.71617 -0.00270 0.00000 -0.03640 -0.03638 -1.75256 D88 0.26288 0.00015 0.00000 -0.02555 -0.02556 0.23732 D89 2.46032 -0.00388 0.00000 -0.02698 -0.02699 2.43333 D90 -2.54932 0.00104 0.00000 0.03356 0.03331 -2.51602 D91 -0.49434 0.00447 0.00000 0.05705 0.05647 -0.43787 D92 1.67593 -0.00186 0.00000 0.00462 0.00428 1.68021 D93 -2.62820 0.00098 0.00000 0.01547 0.01511 -2.61309 D94 -0.43076 -0.00305 0.00000 0.01404 0.01367 -0.41708 D95 0.05207 0.00073 0.00000 0.01501 0.01480 0.06687 D96 -3.12324 0.00065 0.00000 0.00484 0.00465 -3.11860 D97 -3.08397 0.00100 0.00000 0.02399 0.02393 -3.06004 D98 0.02390 0.00092 0.00000 0.01382 0.01378 0.03768 D99 -0.69059 -0.00272 0.00000 0.01456 0.01478 -0.67580 D100 -2.40624 -0.00007 0.00000 0.03913 0.03939 -2.36685 D101 1.67494 -0.00388 0.00000 -0.00307 -0.00291 1.67203 D102 -0.13167 -0.00095 0.00000 0.02454 0.02466 -0.10702 D103 -1.84733 0.00170 0.00000 0.04911 0.04927 -1.79806 D104 2.23385 -0.00211 0.00000 0.00690 0.00696 2.24081 D105 0.20858 0.00106 0.00000 0.04248 0.04219 0.25076 D106 -1.50708 0.00372 0.00000 0.06706 0.06680 -1.44028 D107 2.57410 -0.00009 0.00000 0.02485 0.02449 2.59859 D108 -0.91358 -0.00244 0.00000 0.01377 0.01403 -0.89954 D109 -2.62923 0.00021 0.00000 0.03834 0.03864 -2.59059 D110 1.45195 -0.00360 0.00000 -0.00386 -0.00367 1.44829 D111 1.43959 -0.00309 0.00000 -0.00591 -0.00594 1.43364 D112 -0.27607 -0.00044 0.00000 0.01866 0.01867 -0.25740 D113 -2.47807 -0.00425 0.00000 -0.02355 -0.02364 -2.50171 D114 -2.54361 0.00269 0.00000 0.02487 0.02493 -2.51868 D115 2.02392 0.00535 0.00000 0.04944 0.04954 2.07346 D116 -0.17809 0.00154 0.00000 0.00724 0.00723 -0.17086 D117 2.21779 0.00034 0.00000 -0.01300 -0.01303 2.20476 D118 -0.88793 0.00111 0.00000 -0.01109 -0.01111 -0.89905 D119 1.22670 0.00062 0.00000 -0.01773 -0.01776 1.20894 D120 -1.87902 0.00140 0.00000 -0.01583 -0.01584 -1.89487 D121 0.95892 0.00332 0.00000 -0.00465 -0.00458 0.95434 D122 -2.14680 0.00410 0.00000 -0.00274 -0.00267 -2.14947 D123 0.44674 0.00084 0.00000 -0.01608 -0.01579 0.43095 D124 -2.65899 0.00162 0.00000 -0.01418 -0.01387 -2.67286 D125 1.00437 -0.00190 0.00000 -0.03455 -0.03490 0.96947 D126 -2.10135 -0.00112 0.00000 -0.03265 -0.03298 -2.13433 D127 -0.89443 0.00465 0.00000 0.02921 0.02931 -0.86513 D128 2.28303 0.00543 0.00000 0.03111 0.03122 2.31425 D129 3.11736 -0.00165 0.00000 -0.00397 -0.00400 3.11335 D130 0.01163 -0.00087 0.00000 -0.00207 -0.00208 0.00955 D131 -0.90098 -0.00001 0.00000 -0.00685 -0.00690 -0.90788 D132 2.24546 -0.00064 0.00000 -0.01248 -0.01259 2.23287 D133 -0.46952 0.00115 0.00000 -0.01031 -0.01039 -0.47992 D134 2.67692 0.00052 0.00000 -0.01595 -0.01608 2.66084 D135 -2.85151 -0.00186 0.00000 -0.00672 -0.00656 -2.85807 D136 0.29493 -0.00249 0.00000 -0.01235 -0.01225 0.28268 D137 1.11727 -0.00423 0.00000 -0.04076 -0.04080 1.07647 D138 -2.01947 -0.00485 0.00000 -0.04640 -0.04649 -2.06596 D139 0.17367 0.00026 0.00000 -0.00508 -0.00502 0.16865 D140 -2.93774 0.00052 0.00000 -0.00414 -0.00411 -2.94185 D141 -0.29011 0.00108 0.00000 0.01132 0.01121 -0.27889 D142 2.85559 0.00050 0.00000 0.00643 0.00642 2.86201 Item Value Threshold Converged? Maximum Force 0.016919 0.000450 NO RMS Force 0.004169 0.000300 NO Maximum Displacement 0.172659 0.001800 NO RMS Displacement 0.030257 0.001200 NO Predicted change in Energy=-1.527265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.136219 -0.389286 -0.329892 2 6 0 -1.657443 -0.740247 -0.257902 3 6 0 -2.197863 1.886739 -0.205545 4 6 0 -3.452169 1.084430 -0.044327 5 1 0 -3.392301 -0.586472 -1.400076 6 1 0 -3.761523 -1.039663 0.314431 7 1 0 -4.238672 1.423877 -0.754118 8 1 0 -3.840315 1.230710 0.985751 9 6 0 -0.928236 0.055296 -1.161598 10 1 0 -0.152489 -0.347942 -1.818040 11 6 0 -1.255029 1.412492 -1.148214 12 1 0 -0.755719 2.107385 -1.832333 13 1 0 -2.317603 2.979110 -0.208509 14 1 0 -1.507611 -1.827072 -0.204037 15 6 0 -1.343526 1.329714 1.841533 16 1 0 -2.157679 1.211675 2.570349 17 6 0 -0.580740 0.161897 1.608116 18 1 0 -0.624878 -0.709161 2.270820 19 6 0 -0.400086 2.465340 2.036636 20 6 0 0.829404 0.660728 1.422591 21 8 0 -0.557349 3.661392 2.238319 22 8 0 1.839947 0.154978 0.955623 23 8 0 0.923964 1.985669 1.908637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521557 0.000000 3 C 2.465008 2.682509 0.000000 4 C 1.534018 2.568288 1.497656 0.000000 5 H 1.117924 2.082773 2.995057 2.152569 0.000000 6 H 1.108669 2.200992 3.358457 2.176276 1.811420 7 H 2.164008 3.404763 2.163348 1.112481 2.274887 8 H 2.202511 3.193161 2.132418 1.110458 3.032332 9 C 2.400953 1.407586 2.424908 2.945785 2.557411 10 H 3.334507 2.202911 3.431835 4.010690 3.275358 11 C 2.730372 2.364081 1.415087 2.480648 2.937214 12 H 3.762641 3.376529 2.185155 3.393264 3.794111 13 H 3.468567 3.777813 1.098918 2.214499 3.910011 14 H 2.176105 1.098425 3.777412 3.504805 2.553753 15 C 3.299060 2.964948 2.287072 2.839544 4.286874 16 H 3.454275 3.472642 2.857081 2.920347 4.530111 17 C 3.254251 2.335632 2.979855 3.439003 4.184992 18 H 3.629443 2.731592 3.917316 4.070682 4.598822 19 C 4.608228 4.137831 2.931579 3.943670 5.484333 20 C 4.460929 3.312280 3.649421 4.545684 5.229317 21 O 5.445573 5.178393 3.437026 4.497909 6.270504 22 O 5.168268 3.808649 4.544361 5.465370 5.785800 23 O 5.209271 4.334533 3.771652 4.876150 6.016115 6 7 8 9 10 6 H 0.000000 7 H 2.727361 0.000000 8 H 2.368854 1.795312 0.000000 9 C 3.377145 3.605280 3.804328 0.000000 10 H 4.248651 4.579101 4.894225 1.093297 0.000000 11 C 3.799330 3.009580 3.357165 1.396050 2.182519 12 H 4.852562 3.709541 4.269061 2.165807 2.528383 13 H 4.302198 2.531194 2.608028 3.374524 4.283407 14 H 2.443142 4.281350 4.025808 2.189955 2.574720 15 C 3.713852 3.889492 2.641235 3.288679 4.198282 16 H 3.567913 3.927803 2.311401 4.095873 5.070616 17 C 3.637959 4.533565 3.486335 2.793463 3.490254 18 H 3.711500 5.172969 3.969073 3.529578 4.131877 19 C 5.152697 4.858775 3.803136 4.039302 4.778534 20 C 5.019557 5.568290 4.724614 3.183376 3.533159 21 O 6.005663 5.245311 4.272588 4.970003 5.717754 22 O 5.763224 6.440724 5.781304 3.486460 3.451946 23 O 5.800682 5.835982 4.911215 4.072264 4.526876 11 12 13 14 15 11 C 0.000000 12 H 1.095539 0.000000 13 H 2.113386 2.415821 0.000000 14 H 3.383791 4.323961 4.873960 0.000000 15 C 2.992202 3.800998 2.805710 3.765180 0.000000 16 H 3.831816 4.706527 3.297188 4.165788 1.099068 17 C 3.100969 3.956290 3.775382 2.845871 1.414258 18 H 4.072873 4.978546 4.755600 2.855496 2.204032 19 C 3.461601 3.901734 2.996916 4.967094 1.489225 20 C 3.393971 3.898712 4.235449 3.781098 2.311856 21 O 4.124671 4.361708 3.090464 6.082050 2.492435 22 O 3.947954 4.280429 5.159084 4.059492 3.507041 23 O 3.797483 4.102561 3.997122 4.991286 2.361417 16 17 18 19 20 16 H 0.000000 17 C 2.124774 0.000000 18 H 2.475643 1.095384 0.000000 19 C 2.223884 2.349919 3.191055 0.000000 20 C 3.247084 1.507235 2.170490 2.268330 0.000000 21 O 2.944896 3.555864 4.371196 1.223090 3.404773 22 O 4.439027 2.507093 2.924353 3.394718 1.222718 23 O 3.245528 2.383399 3.129249 1.414064 1.414444 21 22 23 21 O 0.000000 22 O 4.437035 0.000000 23 O 2.260758 2.258028 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.712159 0.089765 -0.679027 2 6 0 -1.707379 1.205334 -0.431934 3 6 0 -1.097516 -1.138766 0.720939 4 6 0 -2.236499 -1.300365 -0.238007 5 1 0 -3.572890 0.373566 -0.024539 6 1 0 -3.058700 0.052302 -1.731478 7 1 0 -3.088663 -1.833560 0.238579 8 1 0 -1.894491 -1.911610 -1.099706 9 6 0 -1.374418 1.260788 0.934580 10 1 0 -1.316647 2.197255 1.495821 11 6 0 -1.102230 0.025493 1.525271 12 1 0 -0.854631 -0.034410 2.590781 13 1 0 -0.779943 -2.045531 1.254366 14 1 0 -1.972173 2.112023 -0.992593 15 6 0 0.470098 -0.752084 -0.898864 16 1 0 0.229597 -1.330499 -1.801940 17 6 0 0.468856 0.651290 -1.073974 18 1 0 0.480763 1.118309 -2.064740 19 6 0 1.702119 -1.122031 -0.148496 20 6 0 1.596401 1.143176 -0.203086 21 8 0 2.144840 -2.184269 0.265748 22 8 0 1.895615 2.245639 0.232901 23 8 0 2.432563 0.054448 0.137729 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663913 0.7476919 0.5817223 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.5176598568 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = 0.926706275374E-02 A.U. after 15 cycles Convg = 0.7400D-08 -V/T = 1.0002 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.66D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.26D-02 Max=4.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=1.10D-02 Max=1.60D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.19D-03 Max=5.58D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.97D-04 Max=6.20D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.15D-04 Max=1.59D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.94D-05 Max=5.53D-04 LinEq1: Iter= 7 NonCon= 72 RMS=7.67D-06 Max=1.26D-04 LinEq1: Iter= 8 NonCon= 63 RMS=1.36D-06 Max=1.54D-05 LinEq1: Iter= 9 NonCon= 19 RMS=2.11D-07 Max=2.37D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.31D-08 Max=3.20D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.81D-09 Max=6.00D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 107.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008976945 0.009747688 0.020675577 2 6 -0.009602098 0.003940326 -0.020319600 3 6 -0.000312730 -0.001816162 -0.023170377 4 6 0.024598448 -0.013410272 0.010388385 5 1 -0.005728394 -0.004144829 -0.004126564 6 1 -0.000608616 -0.003888469 0.004184512 7 1 -0.002044047 0.004626245 -0.004108955 8 1 -0.004812549 -0.001538611 0.005864586 9 6 -0.004551372 0.002822252 0.014588898 10 1 0.006528228 -0.000294787 0.003411053 11 6 -0.003714580 0.001189635 0.011598805 12 1 0.005998971 0.003625095 0.003404566 13 1 0.000389632 0.003696398 0.013929874 14 1 0.009984673 0.001024694 0.011072555 15 6 0.002600107 -0.010106178 0.005034223 16 1 -0.013533488 0.011167507 -0.013517353 17 6 0.002286058 0.011796054 -0.001661210 18 1 -0.010487854 -0.011243469 -0.014426441 19 6 -0.005693727 0.006205922 -0.012440868 20 6 0.003634696 -0.009751965 -0.009987099 21 8 0.006184924 -0.008209055 0.001980811 22 8 -0.003779734 0.006849135 0.007256763 23 8 -0.006313493 -0.002287154 -0.009632138 ------------------------------------------------------------------- Cartesian Forces: Max 0.024598448 RMS 0.009095526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010457576 RMS 0.003176654 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04150 0.00044 0.00098 0.00160 0.00332 Eigenvalues --- 0.00423 0.00437 0.00618 0.00805 0.00870 Eigenvalues --- 0.01020 0.01168 0.01264 0.01348 0.01395 Eigenvalues --- 0.01587 0.01619 0.01890 0.01965 0.02070 Eigenvalues --- 0.02649 0.02768 0.02981 0.03028 0.03194 Eigenvalues --- 0.04357 0.04537 0.04957 0.05550 0.06085 Eigenvalues --- 0.06269 0.06608 0.07988 0.10471 0.10847 Eigenvalues --- 0.11147 0.12070 0.12881 0.15336 0.19439 Eigenvalues --- 0.22777 0.24818 0.25437 0.26122 0.27422 Eigenvalues --- 0.27725 0.28792 0.31853 0.31970 0.33069 Eigenvalues --- 0.33500 0.35379 0.35990 0.36168 0.36647 Eigenvalues --- 0.38013 0.38263 0.44824 0.46386 0.57274 Eigenvalues --- 0.59519 1.15255 1.16035 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R14 1 -0.38735 -0.36274 -0.27343 -0.23698 -0.22615 R7 R9 R17 D74 R11 1 -0.21525 -0.17144 -0.15817 -0.11197 0.11105 RFO step: Lambda0=1.043550620D-05 Lambda=-3.35380957D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.03831366 RMS(Int)= 0.00076570 Iteration 2 RMS(Cart)= 0.00079349 RMS(Int)= 0.00037347 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00037347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87533 -0.00504 0.00000 -0.01987 -0.02036 2.85497 R2 2.89887 -0.00225 0.00000 -0.00922 -0.00908 2.88979 R3 2.11257 0.00599 0.00000 0.01170 0.01170 2.12427 R4 2.09508 0.00506 0.00000 0.00843 0.00843 2.10352 R5 2.65995 -0.00604 0.00000 -0.01504 -0.01482 2.64513 R6 2.07572 0.00386 0.00000 0.00529 0.00517 2.08089 R7 5.60294 -0.00420 0.00000 -0.02711 -0.02756 5.57538 R8 4.41370 -0.00824 0.00000 -0.07116 -0.07106 4.34264 R9 5.16196 -0.00959 0.00000 -0.12001 -0.11991 5.04205 R10 2.83016 0.00151 0.00000 -0.00270 -0.00237 2.82779 R11 2.67413 -0.01046 0.00000 -0.02363 -0.02372 2.65040 R12 2.07665 0.00330 0.00000 0.00508 0.00531 2.08197 R13 4.32194 -0.00545 0.00000 -0.03243 -0.03267 4.28927 R14 5.39910 -0.00525 0.00000 -0.07521 -0.07550 5.32360 R15 2.10228 0.00548 0.00000 0.01108 0.01108 2.11336 R16 2.09846 0.00445 0.00000 0.00962 0.00988 2.10834 R17 5.36596 -0.00951 0.00000 -0.08730 -0.08722 5.27874 R18 4.99121 -0.00438 0.00000 -0.05094 -0.05062 4.94059 R19 2.06603 0.00269 0.00000 0.00568 0.00568 2.07171 R20 2.63815 0.00274 0.00000 0.00756 0.00773 2.64588 R21 2.07027 0.00291 0.00000 0.00494 0.00494 2.07521 R22 5.30202 -0.00417 0.00000 -0.05281 -0.05285 5.24918 R23 5.37792 -0.00689 0.00000 -0.09512 -0.09493 5.28299 R24 2.07694 0.00370 0.00000 0.00083 0.00097 2.07791 R25 2.67256 -0.00085 0.00000 -0.00778 -0.00763 2.66493 R26 2.81423 -0.00444 0.00000 -0.00670 -0.00651 2.80771 R27 2.06998 0.00362 0.00000 0.00284 0.00260 2.07258 R28 2.84826 -0.00350 0.00000 -0.00687 -0.00698 2.84128 R29 2.31130 -0.00850 0.00000 -0.00373 -0.00373 2.30757 R30 2.67219 -0.00417 0.00000 -0.00065 -0.00063 2.67157 R31 2.31060 -0.00873 0.00000 -0.00373 -0.00373 2.30688 R32 2.67291 -0.00574 0.00000 -0.00577 -0.00597 2.66694 A1 1.99649 0.00078 0.00000 0.00376 0.00321 1.99970 A2 1.80004 0.00010 0.00000 0.00211 0.00223 1.80226 A3 1.96638 -0.00088 0.00000 -0.00314 -0.00299 1.96339 A4 1.87599 -0.00153 0.00000 -0.00530 -0.00515 1.87084 A5 1.91688 0.00188 0.00000 0.01004 0.01022 1.92710 A6 1.90041 -0.00064 0.00000 -0.00925 -0.00933 1.89108 A7 1.92064 0.00307 0.00000 0.03514 0.03372 1.95435 A8 1.94240 0.00131 0.00000 0.01909 0.01827 1.96068 A9 1.54616 -0.00160 0.00000 -0.01993 -0.01951 1.52665 A10 1.97875 -0.00178 0.00000 -0.02503 -0.02471 1.95404 A11 1.99167 -0.00205 0.00000 -0.02814 -0.02821 1.96346 A12 2.11768 0.00271 0.00000 0.01667 0.01453 2.13221 A13 1.57597 -0.00591 0.00000 -0.04304 -0.04254 1.53343 A14 1.62664 -0.00620 0.00000 -0.04556 -0.04504 1.58159 A15 1.97368 -0.00441 0.00000 -0.03339 -0.03268 1.94101 A16 2.26739 -0.00073 0.00000 -0.01668 -0.01664 2.25075 A17 1.48499 -0.00241 0.00000 -0.03001 -0.02972 1.45527 A18 0.79054 0.00147 0.00000 0.01078 0.01070 0.80124 A19 2.03777 0.00154 0.00000 0.02183 0.02043 2.05820 A20 2.02812 0.00067 0.00000 0.00423 0.00296 2.03109 A21 1.34961 -0.00261 0.00000 -0.02394 -0.02347 1.32614 A22 1.98662 0.00300 0.00000 0.03103 0.03007 2.01669 A23 1.83977 -0.00436 0.00000 -0.04182 -0.04127 1.79850 A24 2.16358 -0.00236 0.00000 -0.02373 -0.02359 2.13998 A25 1.81216 -0.00272 0.00000 -0.03576 -0.03577 1.77639 A26 1.89876 0.00202 0.00000 0.01887 0.01870 1.91746 A27 1.89650 0.00039 0.00000 0.00126 0.00107 1.89757 A28 1.95112 -0.00066 0.00000 -0.00562 -0.00557 1.94555 A29 1.62449 -0.00020 0.00000 -0.00090 -0.00075 1.62374 A30 1.93903 -0.00193 0.00000 -0.02086 -0.02050 1.91853 A31 1.89867 0.00149 0.00000 0.01456 0.01427 1.91294 A32 1.88024 -0.00140 0.00000 -0.00908 -0.00906 1.87118 A33 2.74501 -0.00028 0.00000 -0.00076 -0.00072 2.74429 A34 2.14672 -0.00202 0.00000 -0.00869 -0.00865 2.13807 A35 2.00648 0.00299 0.00000 0.01815 0.01794 2.02442 A36 2.12988 -0.00097 0.00000 -0.00968 -0.00963 2.12025 A37 2.08078 0.00029 0.00000 0.00141 0.00086 2.08164 A38 2.10259 -0.00132 0.00000 -0.00038 -0.00015 2.10244 A39 2.09898 0.00102 0.00000 -0.00170 -0.00152 2.09746 A40 1.04339 0.00180 0.00000 0.01567 0.01540 1.05879 A41 0.91575 0.00019 0.00000 0.00603 0.00583 0.92157 A42 1.20715 0.00131 0.00000 0.01247 0.01237 1.21952 A43 1.42658 0.00294 0.00000 0.02327 0.02303 1.44961 A44 1.89245 0.00087 0.00000 0.01126 0.01125 1.90370 A45 2.33535 -0.00315 0.00000 -0.03860 -0.03870 2.29665 A46 0.88408 0.00259 0.00000 0.01520 0.01533 0.89941 A47 1.82850 -0.00018 0.00000 -0.00043 -0.00064 1.82786 A48 1.73979 -0.00401 0.00000 -0.04099 -0.04101 1.69878 A49 0.80613 0.00209 0.00000 0.01271 0.01264 0.81876 A50 1.45155 -0.00164 0.00000 -0.02485 -0.02431 1.42724 A51 1.79218 -0.00163 0.00000 -0.01341 -0.01352 1.77866 A52 2.24378 -0.00150 0.00000 -0.02102 -0.02142 2.22237 A53 0.99691 0.00217 0.00000 0.01036 0.01020 1.00712 A54 1.05937 -0.00350 0.00000 -0.03635 -0.03572 1.02364 A55 2.01023 -0.00096 0.00000 -0.01067 -0.01066 1.99957 A56 2.30487 0.00023 0.00000 -0.00285 -0.00302 2.30184 A57 1.86553 -0.00363 0.00000 -0.04809 -0.04794 1.81758 A58 2.15566 0.00131 0.00000 0.01213 0.01195 2.16761 A59 1.43778 -0.00366 0.00000 -0.03443 -0.03376 1.40402 A60 2.00457 0.00271 0.00000 0.03219 0.03169 2.03626 A61 2.05365 0.00208 0.00000 0.02460 0.02355 2.07719 A62 1.88559 -0.00015 0.00000 0.00015 -0.00042 1.88517 A63 2.04968 -0.00302 0.00000 -0.03612 -0.03623 2.01345 A64 2.10197 0.00300 0.00000 0.03030 0.03032 2.13229 A65 1.38610 -0.00335 0.00000 -0.03999 -0.03966 1.34644 A66 2.04613 -0.00358 0.00000 -0.04124 -0.04133 2.00480 A67 2.13537 0.00016 0.00000 0.00882 0.00843 2.14380 A68 1.82517 0.00116 0.00000 0.00975 0.00999 1.83516 A69 1.95557 0.00157 0.00000 0.02222 0.02132 1.97689 A70 2.32657 0.00704 0.00000 0.02013 0.02000 2.34657 A71 1.89933 -0.00218 0.00000 -0.00476 -0.00450 1.89483 A72 2.05673 -0.00487 0.00000 -0.01550 -0.01564 2.04109 A73 2.32314 0.00741 0.00000 0.01872 0.01878 2.34192 A74 1.90738 -0.00279 0.00000 -0.00676 -0.00691 1.90047 A75 2.05267 -0.00462 0.00000 -0.01196 -0.01189 2.04078 A76 1.86111 0.00448 0.00000 0.00943 0.00926 1.87037 D1 -1.00552 0.00793 0.00000 0.06615 0.06672 -0.93880 D2 2.87928 -0.00022 0.00000 -0.01046 -0.01082 2.86846 D3 0.56179 0.00098 0.00000 0.01214 0.01202 0.57381 D4 0.78956 0.00135 0.00000 0.01871 0.01860 0.80816 D5 1.23474 0.00285 0.00000 0.02761 0.02762 1.26236 D6 1.02599 0.00654 0.00000 0.06294 0.06348 1.08947 D7 -1.37239 -0.00162 0.00000 -0.01368 -0.01406 -1.38645 D8 2.59331 -0.00042 0.00000 0.00892 0.00877 2.60208 D9 2.82107 -0.00005 0.00000 0.01550 0.01536 2.83643 D10 -3.01693 0.00146 0.00000 0.02439 0.02437 -2.99256 D11 3.07212 0.00541 0.00000 0.05173 0.05233 3.12445 D12 0.67373 -0.00274 0.00000 -0.02488 -0.02521 0.64853 D13 -1.64375 -0.00154 0.00000 -0.00229 -0.00237 -1.64613 D14 -1.41599 -0.00117 0.00000 0.00429 0.00421 -1.41178 D15 -0.97080 0.00033 0.00000 0.01318 0.01322 -0.95758 D16 0.32042 -0.00111 0.00000 -0.00842 -0.00862 0.31180 D17 2.43367 -0.00200 0.00000 -0.02169 -0.02170 2.41198 D18 -1.77671 -0.00388 0.00000 -0.03549 -0.03551 -1.81222 D19 -0.59061 -0.00169 0.00000 -0.02023 -0.02027 -0.61088 D20 -1.66674 -0.00068 0.00000 -0.00970 -0.00981 -1.67655 D21 0.44651 -0.00158 0.00000 -0.02297 -0.02289 0.42362 D22 2.51932 -0.00346 0.00000 -0.03677 -0.03670 2.48262 D23 -2.57777 -0.00127 0.00000 -0.02151 -0.02146 -2.59923 D24 2.55142 -0.00007 0.00000 -0.00109 -0.00124 2.55018 D25 -1.61851 -0.00097 0.00000 -0.01436 -0.01432 -1.63283 D26 0.45429 -0.00284 0.00000 -0.02816 -0.02813 0.42616 D27 1.64039 -0.00066 0.00000 -0.01290 -0.01289 1.62750 D28 -2.36065 -0.00606 0.00000 -0.07077 -0.07179 -2.43244 D29 0.79578 -0.00556 0.00000 -0.05399 -0.05498 0.74080 D30 -0.04935 0.00240 0.00000 0.01747 0.01778 -0.03157 D31 3.10708 0.00290 0.00000 0.03425 0.03458 -3.14152 D32 2.37607 -0.00219 0.00000 -0.03373 -0.03337 2.34270 D33 -0.75068 -0.00170 0.00000 -0.01695 -0.01656 -0.76725 D34 1.89238 -0.00216 0.00000 -0.03218 -0.03227 1.86011 D35 -1.23438 -0.00167 0.00000 -0.01540 -0.01546 -1.24984 D36 1.67244 -0.00227 0.00000 -0.03502 -0.03503 1.63740 D37 -1.45432 -0.00177 0.00000 -0.01824 -0.01823 -1.47255 D38 -0.99002 -0.00179 0.00000 -0.01517 -0.01550 -1.00552 D39 -0.33684 -0.00072 0.00000 -0.00912 -0.00930 -0.34615 D40 -0.01769 0.00052 0.00000 -0.00410 -0.00423 -0.02192 D41 -1.02787 -0.00084 0.00000 -0.00771 -0.00787 -1.03574 D42 0.80699 -0.00383 0.00000 -0.05205 -0.05188 0.75511 D43 -2.26767 -0.00012 0.00000 -0.00060 -0.00079 -2.26846 D44 0.93060 0.00144 0.00000 0.02110 0.02069 0.95129 D45 1.58377 0.00251 0.00000 0.02715 0.02689 1.61066 D46 1.90292 0.00374 0.00000 0.03216 0.03197 1.93489 D47 0.89274 0.00238 0.00000 0.02856 0.02833 0.92107 D48 2.72760 -0.00061 0.00000 -0.01578 -0.01569 2.71192 D49 -0.34705 0.00310 0.00000 0.03566 0.03540 -0.31165 D50 -3.03087 -0.00180 0.00000 -0.01611 -0.01618 -3.04705 D51 -2.37769 -0.00073 0.00000 -0.01006 -0.00998 -2.38767 D52 -2.05854 0.00051 0.00000 -0.00505 -0.00491 -2.06345 D53 -3.06872 -0.00086 0.00000 -0.00865 -0.00854 -3.07727 D54 -1.23386 -0.00384 0.00000 -0.05299 -0.05256 -1.28642 D55 1.97467 -0.00013 0.00000 -0.00155 -0.00147 1.97320 D56 3.07962 0.00064 0.00000 0.01332 0.01331 3.09292 D57 -2.55039 0.00171 0.00000 0.01937 0.01950 -2.53089 D58 -2.23124 0.00294 0.00000 0.02438 0.02458 -2.20666 D59 3.04177 0.00158 0.00000 0.02077 0.02094 3.06270 D60 -1.40656 -0.00140 0.00000 -0.02356 -0.02307 -1.42963 D61 1.80197 0.00230 0.00000 0.02788 0.02801 1.82998 D62 -2.48303 -0.00202 0.00000 -0.02511 -0.02474 -2.50777 D63 -0.50275 -0.00210 0.00000 -0.01464 -0.01410 -0.51686 D64 0.53270 -0.00460 0.00000 -0.04723 -0.04804 0.48466 D65 -1.55426 -0.00520 0.00000 -0.04807 -0.04851 -1.60277 D66 2.66201 -0.00326 0.00000 -0.03358 -0.03397 2.62803 D67 2.95504 0.00352 0.00000 0.04105 0.04049 2.99553 D68 0.86808 0.00292 0.00000 0.04021 0.04002 0.90810 D69 -1.19884 0.00486 0.00000 0.05470 0.05456 -1.14428 D70 -1.59423 -0.00085 0.00000 -0.01082 -0.01132 -1.60555 D71 2.60199 -0.00145 0.00000 -0.01166 -0.01179 2.59020 D72 0.53507 0.00050 0.00000 0.00283 0.00276 0.53783 D73 -0.79905 0.00693 0.00000 0.06281 0.06327 -0.73578 D74 2.38651 0.00727 0.00000 0.08027 0.08082 2.46733 D75 3.04512 -0.00008 0.00000 -0.01270 -0.01368 3.03144 D76 -0.05251 0.00026 0.00000 0.00476 0.00387 -0.04864 D77 1.01299 0.00197 0.00000 0.01668 0.01652 1.02951 D78 -2.08464 0.00231 0.00000 0.03414 0.03407 -2.05057 D79 0.81513 0.00330 0.00000 0.03377 0.03357 0.84870 D80 -2.28250 0.00364 0.00000 0.05124 0.05112 -2.23138 D81 -0.92496 -0.00185 0.00000 -0.01478 -0.01483 -0.93979 D82 -2.44098 -0.00087 0.00000 -0.01170 -0.01197 -2.45294 D83 -0.50958 -0.00203 0.00000 -0.02559 -0.02545 -0.53503 D84 1.43999 -0.00366 0.00000 -0.03997 -0.04004 1.39995 D85 0.33440 0.00035 0.00000 0.00756 0.00756 0.34196 D86 2.41254 0.00292 0.00000 0.02648 0.02628 2.43882 D87 -1.75256 -0.00231 0.00000 -0.02822 -0.02809 -1.78065 D88 0.23732 0.00021 0.00000 0.00041 0.00063 0.23795 D89 2.43333 -0.00317 0.00000 -0.03266 -0.03224 2.40109 D90 -2.51602 0.00091 0.00000 0.01061 0.01056 -2.50546 D91 -0.43787 0.00347 0.00000 0.02952 0.02928 -0.40859 D92 1.68021 -0.00175 0.00000 -0.02517 -0.02509 1.65512 D93 -2.61309 0.00076 0.00000 0.00345 0.00363 -2.60946 D94 -0.41708 -0.00262 0.00000 -0.02962 -0.02924 -0.44633 D95 0.06687 0.00049 0.00000 0.00350 0.00329 0.07016 D96 -3.11860 0.00010 0.00000 -0.01389 -0.01417 -3.13277 D97 -3.06004 0.00099 0.00000 0.02009 0.01990 -3.04014 D98 0.03768 0.00060 0.00000 0.00270 0.00244 0.04012 D99 -0.67580 -0.00191 0.00000 -0.00488 -0.00492 -0.68072 D100 -2.36685 0.00041 0.00000 0.02210 0.02212 -2.34472 D101 1.67203 -0.00317 0.00000 -0.02743 -0.02744 1.64459 D102 -0.10702 -0.00052 0.00000 0.00447 0.00435 -0.10267 D103 -1.79806 0.00180 0.00000 0.03145 0.03140 -1.76666 D104 2.24081 -0.00179 0.00000 -0.01808 -0.01816 2.22265 D105 0.25076 0.00091 0.00000 0.01200 0.01190 0.26266 D106 -1.44028 0.00323 0.00000 0.03898 0.03894 -1.40134 D107 2.59859 -0.00036 0.00000 -0.01055 -0.01062 2.58797 D108 -0.89954 -0.00153 0.00000 0.00222 0.00254 -0.89700 D109 -2.59059 0.00079 0.00000 0.02920 0.02959 -2.56100 D110 1.44829 -0.00280 0.00000 -0.02034 -0.01997 1.42831 D111 1.43364 -0.00254 0.00000 -0.02274 -0.02323 1.41041 D112 -0.25740 -0.00021 0.00000 0.00424 0.00382 -0.25358 D113 -2.50171 -0.00380 0.00000 -0.04529 -0.04574 -2.54746 D114 -2.51868 0.00268 0.00000 0.04087 0.04099 -2.47769 D115 2.07346 0.00501 0.00000 0.06785 0.06804 2.14150 D116 -0.17086 0.00142 0.00000 0.01831 0.01848 -0.15238 D117 2.20476 0.00026 0.00000 0.00149 0.00190 2.20666 D118 -0.89905 0.00089 0.00000 0.00645 0.00685 -0.89219 D119 1.20894 0.00047 0.00000 0.00498 0.00479 1.21373 D120 -1.89487 0.00110 0.00000 0.00994 0.00974 -1.88512 D121 0.95434 0.00274 0.00000 0.02839 0.02814 0.98248 D122 -2.14947 0.00337 0.00000 0.03334 0.03309 -2.11638 D123 0.43095 0.00119 0.00000 0.02578 0.02603 0.45698 D124 -2.67286 0.00182 0.00000 0.03073 0.03098 -2.64188 D125 0.96947 -0.00166 0.00000 -0.01441 -0.01494 0.95454 D126 -2.13433 -0.00103 0.00000 -0.00945 -0.00999 -2.14432 D127 -0.86513 0.00429 0.00000 0.05727 0.05779 -0.80733 D128 2.31425 0.00492 0.00000 0.06222 0.06274 2.37700 D129 3.11335 -0.00139 0.00000 -0.01200 -0.01217 3.10119 D130 0.00955 -0.00076 0.00000 -0.00704 -0.00721 0.00233 D131 -0.90788 -0.00011 0.00000 -0.00641 -0.00657 -0.91445 D132 2.23287 -0.00069 0.00000 -0.01277 -0.01307 2.21980 D133 -0.47992 0.00069 0.00000 -0.00342 -0.00329 -0.48320 D134 2.66084 0.00011 0.00000 -0.00979 -0.00979 2.65105 D135 -2.85807 -0.00157 0.00000 -0.01954 -0.01930 -2.87737 D136 0.28268 -0.00215 0.00000 -0.02591 -0.02579 0.25688 D137 1.07647 -0.00393 0.00000 -0.05621 -0.05656 1.01991 D138 -2.06596 -0.00451 0.00000 -0.06257 -0.06305 -2.12902 D139 0.16865 0.00001 0.00000 -0.00849 -0.00833 0.16032 D140 -2.94185 0.00024 0.00000 -0.00525 -0.00521 -2.94705 D141 -0.27889 0.00115 0.00000 0.02171 0.02154 -0.25735 D142 2.86201 0.00068 0.00000 0.01648 0.01633 2.87834 Item Value Threshold Converged? Maximum Force 0.010458 0.000450 NO RMS Force 0.003177 0.000300 NO Maximum Displacement 0.190282 0.001800 NO RMS Displacement 0.038378 0.001200 NO Predicted change in Energy=-1.740006D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123612 -0.394540 -0.306882 2 6 0 -1.653546 -0.740009 -0.261910 3 6 0 -2.205866 1.903086 -0.200410 4 6 0 -3.440344 1.075200 -0.027531 5 1 0 -3.403543 -0.597243 -1.376548 6 1 0 -3.736458 -1.054863 0.346921 7 1 0 -4.230046 1.414511 -0.743024 8 1 0 -3.845034 1.217138 1.002437 9 6 0 -0.896224 0.082238 -1.104317 10 1 0 -0.072435 -0.301749 -1.717347 11 6 0 -1.225942 1.442948 -1.092105 12 1 0 -0.681036 2.148727 -1.733117 13 1 0 -2.340618 2.995974 -0.165127 14 1 0 -1.480609 -1.825228 -0.191587 15 6 0 -1.366361 1.323441 1.827189 16 1 0 -2.201990 1.235443 2.536456 17 6 0 -0.616822 0.153949 1.583887 18 1 0 -0.679320 -0.735875 2.222001 19 6 0 -0.416178 2.456704 1.970033 20 6 0 0.792547 0.629261 1.363895 21 8 0 -0.539170 3.658445 2.148387 22 8 0 1.799277 0.119768 0.897921 23 8 0 0.899196 1.964265 1.808994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510783 0.000000 3 C 2.476425 2.700886 0.000000 4 C 1.529213 2.557843 1.496402 0.000000 5 H 1.124115 2.079733 3.011540 2.149015 0.000000 6 H 1.113133 2.192791 3.375166 2.182903 1.814000 7 H 2.164967 3.392901 2.151846 1.118343 2.265306 8 H 2.198243 3.198690 2.145749 1.115686 3.024312 9 C 2.413396 1.399742 2.418201 2.935641 2.611983 10 H 3.362693 2.193235 3.422560 4.011766 3.361509 11 C 2.755738 2.374314 1.402533 2.484377 2.997538 12 H 3.803752 3.384526 2.175922 3.416908 3.883238 13 H 3.482637 3.799869 1.101730 2.217590 3.938091 14 H 2.181655 1.101160 3.798210 3.504277 2.570944 15 C 3.254789 2.950362 2.269782 2.793388 4.254770 16 H 3.404527 3.469013 2.817125 2.851882 4.484871 17 C 3.187451 2.298026 2.961123 3.379001 4.134523 18 H 3.533599 2.668136 3.893909 3.995453 4.515547 19 C 4.543582 4.090431 2.867106 3.878711 5.426836 20 C 4.379037 3.240604 3.613883 4.477978 5.159603 21 O 5.397627 5.137875 3.372833 4.452481 6.224201 22 O 5.094202 3.742514 4.519703 5.405824 5.723342 23 O 5.120926 4.256552 3.699035 4.795297 5.934860 6 7 8 9 10 6 H 0.000000 7 H 2.743978 0.000000 8 H 2.367167 1.798283 0.000000 9 C 3.386152 3.608303 3.797617 0.000000 10 H 4.272405 4.602236 4.892519 1.096302 0.000000 11 C 3.822636 3.024451 3.361212 1.400140 2.182995 12 H 4.891334 3.756970 4.285090 2.170730 2.524970 13 H 4.315072 2.530796 2.605903 3.384998 4.292903 14 H 2.443831 4.284786 4.033881 2.193857 2.575245 15 C 3.669453 3.849023 2.614448 3.217972 4.108433 16 H 3.520533 3.860060 2.247920 4.036104 4.999280 17 C 3.566993 4.478718 3.448161 2.703636 3.376709 18 H 3.600524 5.101293 3.914505 3.432310 4.009393 19 C 5.098025 4.795043 3.772244 3.914098 4.617791 20 C 4.937853 5.502923 4.688647 3.040271 3.333020 21 O 5.973541 5.197890 4.266371 4.847352 5.553816 22 O 5.685747 6.381363 5.750947 3.357989 3.243549 23 O 5.722070 5.755358 4.869955 3.905501 4.302786 11 12 13 14 15 11 C 0.000000 12 H 1.098154 0.000000 13 H 2.124543 2.435290 0.000000 14 H 3.399524 4.336813 4.897378 0.000000 15 C 2.925112 3.718406 2.777745 3.742008 0.000000 16 H 3.763268 4.623489 3.227575 4.162970 1.099582 17 C 3.032075 3.871147 3.756012 2.795636 1.410218 18 H 4.003669 4.895293 4.731278 2.766615 2.206510 19 C 3.325675 3.725362 2.924584 4.913304 1.485778 20 C 3.281512 3.751227 4.213782 3.689347 2.314608 21 O 3.985081 4.167187 3.006065 6.035930 2.497930 22 O 3.855251 4.146202 5.151831 3.965815 3.511927 23 O 3.633781 3.883003 3.931663 4.901638 2.354514 16 17 18 19 20 16 H 0.000000 17 C 2.142376 0.000000 18 H 2.510678 1.096760 0.000000 19 C 2.236390 2.343511 3.213300 0.000000 20 C 3.272554 1.503542 2.183194 2.273316 0.000000 21 O 2.964204 3.550518 4.397171 1.221113 3.400713 22 O 4.465385 2.511822 2.937474 3.393955 1.220746 23 O 3.267681 2.371967 3.154844 1.413732 1.411284 21 22 23 21 O 0.000000 22 O 4.422017 0.000000 23 O 2.248184 2.245522 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.692211 0.129785 -0.635431 2 6 0 -1.688022 1.228158 -0.375344 3 6 0 -1.072640 -1.162153 0.721243 4 6 0 -2.226188 -1.267968 -0.226041 5 1 0 -3.552382 0.402791 0.034800 6 1 0 -3.055490 0.125284 -1.687606 7 1 0 -3.077140 -1.799834 0.267609 8 1 0 -1.927552 -1.875037 -1.113194 9 6 0 -1.255168 1.237718 0.955754 10 1 0 -1.105740 2.165741 1.519957 11 6 0 -0.983046 -0.013804 1.521471 12 1 0 -0.647070 -0.086860 2.564412 13 1 0 -0.742172 -2.099501 1.196616 14 1 0 -1.930266 2.154199 -0.919696 15 6 0 0.426632 -0.752257 -0.932867 16 1 0 0.141171 -1.344214 -1.814444 17 6 0 0.420507 0.649940 -1.082941 18 1 0 0.377883 1.143023 -2.061683 19 6 0 1.649700 -1.128143 -0.177650 20 6 0 1.547642 1.142516 -0.218317 21 8 0 2.106733 -2.180359 0.240777 22 8 0 1.866461 2.235090 0.223109 23 8 0 2.371245 0.049225 0.125360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2714418 0.7773314 0.5998711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.3671477068 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.811436672609E-02 A.U. after 15 cycles Convg = 0.5905D-08 -V/T = 0.9998 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.61D-01 Max=4.31D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.29D-02 Max=3.73D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.68D-03 Max=1.38D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.90D-03 Max=5.39D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.52D-04 Max=5.64D-03 LinEq1: Iter= 5 NonCon= 72 RMS=1.03D-04 Max=1.36D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.53D-05 Max=4.58D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.78D-06 Max=1.06D-04 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-06 Max=1.51D-05 LinEq1: Iter= 9 NonCon= 18 RMS=2.65D-07 Max=2.66D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.49D-08 Max=4.14D-07 LinEq1: Iter= 11 NonCon= 0 RMS=7.13D-09 Max=7.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 105.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004733830 0.006108950 0.014090278 2 6 -0.006485493 0.002223343 -0.015094183 3 6 -0.003995561 -0.000515934 -0.015981354 4 6 0.017112800 -0.008338977 0.008730577 5 1 -0.004510235 -0.003702668 -0.001218094 6 1 0.000432849 -0.001513940 0.002978718 7 1 -0.000721822 0.002805668 -0.002061783 8 1 -0.002714556 -0.001097319 0.002797539 9 6 -0.002461254 0.002208504 0.007590853 10 1 0.004881437 0.000409984 0.003928912 11 6 -0.001365244 0.000278863 0.005133205 12 1 0.004801587 0.001890660 0.003800678 13 1 0.000387979 0.000986901 0.011333618 14 1 0.008336946 0.002963672 0.008594337 15 6 0.001758616 -0.008253731 0.008071315 16 1 -0.009814390 0.010087346 -0.013044866 17 6 0.001968579 0.005664560 0.002623244 18 1 -0.009436818 -0.008674021 -0.013887061 19 6 -0.002941914 0.002988758 -0.011094564 20 6 0.001010097 -0.005346072 -0.007202684 21 8 0.003044174 -0.003664337 0.002772934 22 8 -0.000806038 0.002554716 0.004852723 23 8 -0.003215568 -0.000064926 -0.007714341 ------------------------------------------------------------------- Cartesian Forces: Max 0.017112800 RMS 0.006633331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007894923 RMS 0.002182466 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03757 0.00062 0.00147 0.00211 0.00377 Eigenvalues --- 0.00462 0.00477 0.00636 0.00801 0.00864 Eigenvalues --- 0.01010 0.01196 0.01269 0.01370 0.01424 Eigenvalues --- 0.01613 0.01654 0.01876 0.01964 0.02038 Eigenvalues --- 0.02612 0.02738 0.02944 0.02998 0.03151 Eigenvalues --- 0.04371 0.04626 0.05076 0.05624 0.06175 Eigenvalues --- 0.06318 0.06729 0.08062 0.10623 0.10996 Eigenvalues --- 0.11137 0.12045 0.13037 0.15506 0.20041 Eigenvalues --- 0.22938 0.24556 0.25259 0.25921 0.27555 Eigenvalues --- 0.27944 0.28603 0.32182 0.32505 0.33050 Eigenvalues --- 0.33916 0.35021 0.35778 0.36254 0.36834 Eigenvalues --- 0.37772 0.38707 0.45951 0.48146 0.57857 Eigenvalues --- 0.59987 1.16649 1.17458 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R14 1 -0.38519 -0.35668 -0.27287 -0.23519 -0.22037 R7 R9 R17 D115 D74 1 -0.21605 -0.16334 -0.15757 -0.11392 -0.11265 RFO step: Lambda0=7.475834612D-06 Lambda=-2.43334779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.03648524 RMS(Int)= 0.00063858 Iteration 2 RMS(Cart)= 0.00065183 RMS(Int)= 0.00031691 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00031691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85497 -0.00219 0.00000 -0.01294 -0.01335 2.84162 R2 2.88979 -0.00116 0.00000 -0.00617 -0.00608 2.88372 R3 2.12427 0.00295 0.00000 0.00649 0.00649 2.13076 R4 2.10352 0.00241 0.00000 0.00473 0.00473 2.10825 R5 2.64513 -0.00235 0.00000 -0.00606 -0.00594 2.63919 R6 2.08089 0.00186 0.00000 0.00198 0.00193 2.08282 R7 5.57538 -0.00252 0.00000 -0.03049 -0.03097 5.54441 R8 4.34264 -0.00576 0.00000 -0.07747 -0.07741 4.26523 R9 5.04205 -0.00789 0.00000 -0.12682 -0.12663 4.91542 R10 2.82779 0.00075 0.00000 -0.00382 -0.00348 2.82431 R11 2.65040 -0.00437 0.00000 -0.01102 -0.01115 2.63925 R12 2.08197 0.00153 0.00000 0.00200 0.00215 2.08412 R13 4.28927 -0.00334 0.00000 -0.03394 -0.03403 4.25524 R14 5.32360 -0.00474 0.00000 -0.08695 -0.08722 5.23638 R15 2.11336 0.00268 0.00000 0.00688 0.00688 2.12024 R16 2.10834 0.00209 0.00000 0.00517 0.00539 2.11373 R17 5.27874 -0.00680 0.00000 -0.07916 -0.07915 5.19959 R18 4.94059 -0.00344 0.00000 -0.04816 -0.04799 4.89260 R19 2.07171 0.00133 0.00000 0.00337 0.00337 2.07508 R20 2.64588 0.00135 0.00000 0.00240 0.00242 2.64830 R21 2.07521 0.00138 0.00000 0.00257 0.00257 2.07778 R22 5.24918 -0.00348 0.00000 -0.06145 -0.06139 5.18778 R23 5.28299 -0.00597 0.00000 -0.11082 -0.11071 5.17228 R24 2.07791 0.00155 0.00000 -0.00282 -0.00264 2.07527 R25 2.66493 -0.00035 0.00000 -0.00345 -0.00313 2.66180 R26 2.80771 -0.00190 0.00000 -0.00399 -0.00379 2.80392 R27 2.07258 0.00164 0.00000 -0.00054 -0.00072 2.07186 R28 2.84128 -0.00152 0.00000 -0.00386 -0.00399 2.83729 R29 2.30757 -0.00351 0.00000 -0.00121 -0.00121 2.30636 R30 2.67157 -0.00164 0.00000 0.00056 0.00059 2.67216 R31 2.30688 -0.00358 0.00000 -0.00110 -0.00110 2.30577 R32 2.66694 -0.00243 0.00000 -0.00357 -0.00376 2.66318 A1 1.99970 0.00033 0.00000 0.00164 0.00119 2.00090 A2 1.80226 0.00017 0.00000 0.00410 0.00419 1.80645 A3 1.96339 -0.00043 0.00000 -0.00289 -0.00272 1.96067 A4 1.87084 -0.00081 0.00000 -0.00184 -0.00166 1.86918 A5 1.92710 0.00116 0.00000 0.00674 0.00683 1.93393 A6 1.89108 -0.00061 0.00000 -0.00886 -0.00894 1.88214 A7 1.95435 0.00225 0.00000 0.02913 0.02815 1.98251 A8 1.96068 0.00111 0.00000 0.01728 0.01653 1.97721 A9 1.52665 -0.00138 0.00000 -0.01819 -0.01788 1.50877 A10 1.95404 -0.00162 0.00000 -0.02483 -0.02465 1.92940 A11 1.96346 -0.00188 0.00000 -0.03176 -0.03196 1.93150 A12 2.13221 0.00135 0.00000 0.00943 0.00768 2.13990 A13 1.53343 -0.00378 0.00000 -0.03266 -0.03227 1.50116 A14 1.58159 -0.00398 0.00000 -0.02999 -0.02962 1.55197 A15 1.94101 -0.00280 0.00000 -0.01677 -0.01617 1.92483 A16 2.25075 -0.00085 0.00000 -0.01876 -0.01877 2.23198 A17 1.45527 -0.00200 0.00000 -0.03361 -0.03332 1.42195 A18 0.80124 0.00101 0.00000 0.01206 0.01206 0.81330 A19 2.05820 0.00122 0.00000 0.01693 0.01596 2.07416 A20 2.03109 0.00027 0.00000 0.00333 0.00238 2.03346 A21 1.32614 -0.00184 0.00000 -0.01867 -0.01827 1.30787 A22 2.01669 0.00209 0.00000 0.02464 0.02367 2.04036 A23 1.79850 -0.00315 0.00000 -0.03349 -0.03305 1.76545 A24 2.13998 -0.00176 0.00000 -0.01504 -0.01505 2.12494 A25 1.77639 -0.00232 0.00000 -0.03925 -0.03920 1.73719 A26 1.91746 0.00149 0.00000 0.01523 0.01515 1.93261 A27 1.89757 0.00014 0.00000 0.00032 0.00024 1.89781 A28 1.94555 -0.00046 0.00000 -0.00394 -0.00393 1.94162 A29 1.62374 -0.00005 0.00000 -0.00261 -0.00256 1.62119 A30 1.91853 -0.00144 0.00000 -0.01536 -0.01511 1.90342 A31 1.91294 0.00104 0.00000 0.00967 0.00946 1.92240 A32 1.87118 -0.00087 0.00000 -0.00695 -0.00698 1.86420 A33 2.74429 -0.00014 0.00000 0.00188 0.00193 2.74622 A34 2.13807 -0.00111 0.00000 -0.00716 -0.00723 2.13084 A35 2.02442 0.00177 0.00000 0.01256 0.01245 2.03687 A36 2.12025 -0.00068 0.00000 -0.00603 -0.00608 2.11417 A37 2.08164 0.00007 0.00000 0.00059 0.00019 2.08183 A38 2.10244 -0.00051 0.00000 -0.00049 -0.00038 2.10205 A39 2.09746 0.00040 0.00000 -0.00131 -0.00125 2.09622 A40 1.05879 0.00130 0.00000 0.01386 0.01374 1.07254 A41 0.92157 0.00033 0.00000 0.00676 0.00664 0.92821 A42 1.21952 0.00101 0.00000 0.01309 0.01306 1.23258 A43 1.44961 0.00201 0.00000 0.02169 0.02158 1.47119 A44 1.90370 0.00077 0.00000 0.01543 0.01532 1.91903 A45 2.29665 -0.00260 0.00000 -0.04105 -0.04107 2.25558 A46 0.89941 0.00161 0.00000 0.01250 0.01264 0.91205 A47 1.82786 -0.00008 0.00000 0.00024 0.00010 1.82796 A48 1.69878 -0.00305 0.00000 -0.03693 -0.03689 1.66189 A49 0.81876 0.00131 0.00000 0.01210 0.01211 0.83087 A50 1.42724 -0.00147 0.00000 -0.02614 -0.02562 1.40162 A51 1.77866 -0.00110 0.00000 -0.01454 -0.01460 1.76406 A52 2.22237 -0.00137 0.00000 -0.01895 -0.01925 2.20312 A53 1.00712 0.00124 0.00000 0.00849 0.00841 1.01552 A54 1.02364 -0.00259 0.00000 -0.03616 -0.03547 0.98818 A55 1.99957 -0.00073 0.00000 -0.01323 -0.01314 1.98643 A56 2.30184 -0.00003 0.00000 -0.00081 -0.00097 2.30087 A57 1.81758 -0.00310 0.00000 -0.05258 -0.05244 1.76514 A58 2.16761 0.00095 0.00000 0.01340 0.01319 2.18080 A59 1.40402 -0.00259 0.00000 -0.02974 -0.02900 1.37503 A60 2.03626 0.00213 0.00000 0.03233 0.03188 2.06814 A61 2.07719 0.00151 0.00000 0.02044 0.01928 2.09647 A62 1.88517 -0.00012 0.00000 0.00012 -0.00049 1.88467 A63 2.01345 -0.00248 0.00000 -0.03744 -0.03742 1.97602 A64 2.13229 0.00229 0.00000 0.03302 0.03304 2.16533 A65 1.34644 -0.00269 0.00000 -0.03949 -0.03913 1.30731 A66 2.00480 -0.00287 0.00000 -0.04322 -0.04325 1.96154 A67 2.14380 0.00032 0.00000 0.01035 0.01001 2.15381 A68 1.83516 0.00081 0.00000 0.00644 0.00665 1.84181 A69 1.97689 0.00128 0.00000 0.02253 0.02159 1.99848 A70 2.34657 0.00355 0.00000 0.01077 0.01064 2.35721 A71 1.89483 -0.00105 0.00000 -0.00188 -0.00161 1.89322 A72 2.04109 -0.00251 0.00000 -0.00899 -0.00913 2.03196 A73 2.34192 0.00367 0.00000 0.00808 0.00817 2.35009 A74 1.90047 -0.00144 0.00000 -0.00206 -0.00225 1.89822 A75 2.04078 -0.00224 0.00000 -0.00604 -0.00596 2.03482 A76 1.87037 0.00222 0.00000 0.00596 0.00577 1.87614 D1 -0.93880 0.00560 0.00000 0.05822 0.05861 -0.88019 D2 2.86846 -0.00051 0.00000 -0.01152 -0.01195 2.85652 D3 0.57381 0.00080 0.00000 0.01356 0.01342 0.58723 D4 0.80816 0.00120 0.00000 0.02487 0.02465 0.83281 D5 1.26236 0.00214 0.00000 0.03369 0.03357 1.29593 D6 1.08947 0.00489 0.00000 0.05937 0.05982 1.14929 D7 -1.38645 -0.00122 0.00000 -0.01037 -0.01073 -1.39719 D8 2.60208 0.00009 0.00000 0.01471 0.01463 2.61671 D9 2.83643 0.00050 0.00000 0.02602 0.02587 2.86229 D10 -2.99256 0.00143 0.00000 0.03484 0.03479 -2.95777 D11 3.12445 0.00408 0.00000 0.04993 0.05042 -3.10831 D12 0.64853 -0.00204 0.00000 -0.01981 -0.02013 0.62840 D13 -1.64613 -0.00072 0.00000 0.00527 0.00523 -1.64089 D14 -1.41178 -0.00032 0.00000 0.01658 0.01647 -1.39531 D15 -0.95758 0.00062 0.00000 0.02540 0.02539 -0.93219 D16 0.31180 -0.00080 0.00000 -0.01237 -0.01249 0.29931 D17 2.41198 -0.00157 0.00000 -0.02176 -0.02169 2.39029 D18 -1.81222 -0.00282 0.00000 -0.03242 -0.03240 -1.84461 D19 -0.61088 -0.00141 0.00000 -0.02070 -0.02069 -0.63157 D20 -1.67655 -0.00067 0.00000 -0.01711 -0.01721 -1.69377 D21 0.42362 -0.00144 0.00000 -0.02649 -0.02641 0.39721 D22 2.48262 -0.00269 0.00000 -0.03715 -0.03712 2.44550 D23 -2.59923 -0.00128 0.00000 -0.02544 -0.02541 -2.62464 D24 2.55018 -0.00010 0.00000 -0.00909 -0.00924 2.54094 D25 -1.63283 -0.00087 0.00000 -0.01847 -0.01844 -1.65127 D26 0.42616 -0.00212 0.00000 -0.02913 -0.02915 0.39702 D27 1.62750 -0.00071 0.00000 -0.01742 -0.01744 1.61006 D28 -2.43244 -0.00509 0.00000 -0.06912 -0.06979 -2.50223 D29 0.74080 -0.00436 0.00000 -0.04650 -0.04710 0.69369 D30 -0.03157 0.00167 0.00000 0.01317 0.01325 -0.01832 D31 -3.14152 0.00240 0.00000 0.03579 0.03594 -3.10559 D32 2.34270 -0.00192 0.00000 -0.03436 -0.03413 2.30858 D33 -0.76725 -0.00119 0.00000 -0.01173 -0.01144 -0.77869 D34 1.86011 -0.00197 0.00000 -0.03412 -0.03414 1.82597 D35 -1.24984 -0.00124 0.00000 -0.01149 -0.01146 -1.26130 D36 1.63740 -0.00212 0.00000 -0.03633 -0.03615 1.60125 D37 -1.47255 -0.00140 0.00000 -0.01370 -0.01346 -1.48601 D38 -1.00552 -0.00130 0.00000 -0.01525 -0.01555 -1.02107 D39 -0.34615 -0.00062 0.00000 -0.01008 -0.01023 -0.35638 D40 -0.02192 0.00003 0.00000 -0.00745 -0.00754 -0.02946 D41 -1.03574 -0.00066 0.00000 -0.00991 -0.01008 -1.04582 D42 0.75511 -0.00332 0.00000 -0.05924 -0.05909 0.69601 D43 -2.26846 -0.00015 0.00000 -0.00748 -0.00761 -2.27607 D44 0.95129 0.00128 0.00000 0.01708 0.01679 0.96808 D45 1.61066 0.00196 0.00000 0.02224 0.02211 1.63277 D46 1.93489 0.00261 0.00000 0.02487 0.02480 1.95969 D47 0.92107 0.00192 0.00000 0.02242 0.02226 0.94333 D48 2.71192 -0.00074 0.00000 -0.02691 -0.02676 2.68516 D49 -0.31165 0.00243 0.00000 0.02485 0.02473 -0.28692 D50 -3.04705 -0.00126 0.00000 -0.01544 -0.01552 -3.06257 D51 -2.38767 -0.00058 0.00000 -0.01028 -0.01020 -2.39788 D52 -2.06345 0.00007 0.00000 -0.00765 -0.00751 -2.07096 D53 -3.07727 -0.00062 0.00000 -0.01010 -0.01005 -3.08732 D54 -1.28642 -0.00328 0.00000 -0.05943 -0.05907 -1.34549 D55 1.97320 -0.00011 0.00000 -0.00767 -0.00758 1.96562 D56 3.09292 0.00074 0.00000 0.02154 0.02149 3.11442 D57 -2.53089 0.00142 0.00000 0.02671 0.02682 -2.50407 D58 -2.20666 0.00207 0.00000 0.02934 0.02950 -2.17716 D59 3.06270 0.00137 0.00000 0.02688 0.02697 3.08967 D60 -1.42963 -0.00128 0.00000 -0.02245 -0.02205 -1.45169 D61 1.82998 0.00189 0.00000 0.02931 0.02944 1.85942 D62 -2.50777 -0.00162 0.00000 -0.02982 -0.02930 -2.53707 D63 -0.51686 -0.00124 0.00000 -0.01607 -0.01555 -0.53241 D64 0.48466 -0.00365 0.00000 -0.03704 -0.03748 0.44718 D65 -1.60277 -0.00385 0.00000 -0.03736 -0.03766 -1.64044 D66 2.62803 -0.00257 0.00000 -0.02559 -0.02582 2.60221 D67 2.99553 0.00274 0.00000 0.04237 0.04208 3.03761 D68 0.90810 0.00253 0.00000 0.04205 0.04190 0.95000 D69 -1.14428 0.00382 0.00000 0.05383 0.05373 -1.09054 D70 -1.60555 -0.00081 0.00000 -0.01155 -0.01177 -1.61732 D71 2.59020 -0.00102 0.00000 -0.01187 -0.01195 2.57825 D72 0.53783 0.00027 0.00000 -0.00010 -0.00011 0.53771 D73 -0.73578 0.00503 0.00000 0.05145 0.05172 -0.68406 D74 2.46733 0.00574 0.00000 0.07410 0.07449 2.54182 D75 3.03144 -0.00066 0.00000 -0.01980 -0.02061 3.01083 D76 -0.04864 0.00005 0.00000 0.00285 0.00216 -0.04648 D77 1.02951 0.00133 0.00000 0.01274 0.01250 1.04201 D78 -2.05057 0.00203 0.00000 0.03539 0.03527 -2.01530 D79 0.84870 0.00247 0.00000 0.02997 0.02988 0.87859 D80 -2.23138 0.00318 0.00000 0.05262 0.05266 -2.17872 D81 -0.93979 -0.00126 0.00000 -0.01160 -0.01165 -0.95144 D82 -2.45294 -0.00083 0.00000 -0.01260 -0.01273 -2.46567 D83 -0.53503 -0.00171 0.00000 -0.02977 -0.02948 -0.56451 D84 1.39995 -0.00286 0.00000 -0.04179 -0.04186 1.35810 D85 0.34196 0.00046 0.00000 0.00876 0.00875 0.35071 D86 2.43882 0.00206 0.00000 0.02408 0.02394 2.46276 D87 -1.78065 -0.00185 0.00000 -0.03428 -0.03417 -1.81482 D88 0.23795 0.00015 0.00000 -0.00462 -0.00426 0.23369 D89 2.40109 -0.00225 0.00000 -0.03441 -0.03398 2.36711 D90 -2.50546 0.00075 0.00000 0.01278 0.01267 -2.49278 D91 -0.40859 0.00235 0.00000 0.02809 0.02786 -0.38073 D92 1.65512 -0.00157 0.00000 -0.03026 -0.03025 1.62487 D93 -2.60946 0.00044 0.00000 -0.00061 -0.00034 -2.60980 D94 -0.44633 -0.00196 0.00000 -0.03040 -0.03006 -0.47638 D95 0.07016 0.00028 0.00000 0.00143 0.00130 0.07146 D96 -3.13277 -0.00046 0.00000 -0.02113 -0.02136 3.12905 D97 -3.04014 0.00101 0.00000 0.02383 0.02378 -3.01636 D98 0.04012 0.00027 0.00000 0.00127 0.00112 0.04123 D99 -0.68072 -0.00097 0.00000 0.00567 0.00576 -0.67497 D100 -2.34472 0.00089 0.00000 0.02953 0.02960 -2.31512 D101 1.64459 -0.00224 0.00000 -0.02121 -0.02119 1.62340 D102 -0.10267 -0.00006 0.00000 0.01314 0.01316 -0.08951 D103 -1.76666 0.00181 0.00000 0.03700 0.03701 -1.72966 D104 2.22265 -0.00132 0.00000 -0.01374 -0.01379 2.20886 D105 0.26266 0.00077 0.00000 0.01959 0.01962 0.28228 D106 -1.40134 0.00264 0.00000 0.04345 0.04347 -1.35787 D107 2.58797 -0.00049 0.00000 -0.00729 -0.00732 2.58065 D108 -0.89700 -0.00054 0.00000 0.01365 0.01408 -0.88292 D109 -2.56100 0.00132 0.00000 0.03751 0.03792 -2.52308 D110 1.42831 -0.00181 0.00000 -0.01323 -0.01287 1.41545 D111 1.41041 -0.00187 0.00000 -0.01775 -0.01821 1.39220 D112 -0.25358 -0.00001 0.00000 0.00611 0.00563 -0.24795 D113 -2.54746 -0.00314 0.00000 -0.04463 -0.04516 -2.59262 D114 -2.47769 0.00247 0.00000 0.04640 0.04661 -2.43108 D115 2.14150 0.00433 0.00000 0.07026 0.07046 2.21195 D116 -0.15238 0.00120 0.00000 0.01952 0.01967 -0.13271 D117 2.20666 0.00027 0.00000 0.00713 0.00757 2.21423 D118 -0.89219 0.00069 0.00000 0.01053 0.01097 -0.88122 D119 1.21373 0.00032 0.00000 0.00626 0.00606 1.21979 D120 -1.88512 0.00073 0.00000 0.00966 0.00946 -1.87566 D121 0.98248 0.00199 0.00000 0.03030 0.03011 1.01259 D122 -2.11638 0.00241 0.00000 0.03370 0.03351 -2.08287 D123 0.45698 0.00137 0.00000 0.02956 0.02982 0.48680 D124 -2.64188 0.00178 0.00000 0.03295 0.03322 -2.60866 D125 0.95454 -0.00125 0.00000 -0.01345 -0.01392 0.94062 D126 -2.14432 -0.00083 0.00000 -0.01006 -0.01052 -2.15484 D127 -0.80733 0.00378 0.00000 0.06391 0.06434 -0.74299 D128 2.37700 0.00419 0.00000 0.06731 0.06774 2.44474 D129 3.10119 -0.00097 0.00000 -0.00764 -0.00782 3.09337 D130 0.00233 -0.00055 0.00000 -0.00424 -0.00443 -0.00209 D131 -0.91445 -0.00029 0.00000 -0.01522 -0.01535 -0.92980 D132 2.21980 -0.00075 0.00000 -0.01984 -0.02009 2.19971 D133 -0.48320 0.00020 0.00000 -0.01062 -0.01039 -0.49359 D134 2.65105 -0.00026 0.00000 -0.01525 -0.01513 2.63592 D135 -2.87737 -0.00127 0.00000 -0.02502 -0.02484 -2.90221 D136 0.25688 -0.00173 0.00000 -0.02964 -0.02959 0.22730 D137 1.01991 -0.00354 0.00000 -0.06438 -0.06480 0.95511 D138 -2.12902 -0.00400 0.00000 -0.06901 -0.06955 -2.19857 D139 0.16032 -0.00027 0.00000 -0.01417 -0.01401 0.14630 D140 -2.94705 -0.00010 0.00000 -0.01197 -0.01185 -2.95890 D141 -0.25735 0.00118 0.00000 0.02726 0.02713 -0.23022 D142 2.87834 0.00084 0.00000 0.02360 0.02342 2.90176 Item Value Threshold Converged? Maximum Force 0.007895 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.182005 0.001800 NO RMS Displacement 0.036491 0.001200 NO Predicted change in Energy=-1.286513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.108662 -0.399611 -0.284653 2 6 0 -1.642767 -0.734218 -0.265620 3 6 0 -2.214575 1.917551 -0.193262 4 6 0 -3.430118 1.067044 -0.012151 5 1 0 -3.413749 -0.613635 -1.348836 6 1 0 -3.704498 -1.066452 0.382389 7 1 0 -4.222395 1.402201 -0.732439 8 1 0 -3.847923 1.206172 1.016059 9 6 0 -0.865951 0.112161 -1.059782 10 1 0 -0.000670 -0.253207 -1.628624 11 6 0 -1.201992 1.472627 -1.046081 12 1 0 -0.619853 2.190506 -1.641643 13 1 0 -2.361349 3.008101 -0.119221 14 1 0 -1.443585 -1.814691 -0.177813 15 6 0 -1.387503 1.319651 1.813963 16 1 0 -2.243374 1.266685 2.500030 17 6 0 -0.653484 0.143904 1.563192 18 1 0 -0.739279 -0.762935 2.173384 19 6 0 -0.428113 2.447772 1.906101 20 6 0 0.756494 0.595759 1.314024 21 8 0 -0.525722 3.654217 2.062676 22 8 0 1.756787 0.069982 0.853840 23 8 0 0.878146 1.942005 1.712681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503719 0.000000 3 C 2.485354 2.713684 0.000000 4 C 1.525997 2.550179 1.494560 0.000000 5 H 1.127551 2.079488 3.029896 2.147481 0.000000 6 H 1.115635 2.186556 3.384600 2.186950 1.812931 7 H 2.165049 3.381817 2.141878 1.121984 2.257752 8 H 2.194742 3.204766 2.153217 1.118540 3.015449 9 C 2.427445 1.396601 2.414348 2.929895 2.664884 10 H 3.389293 2.187609 3.416699 4.014619 3.443443 11 C 2.778567 2.381925 1.396632 2.489589 3.055489 12 H 3.839831 3.390251 2.171508 3.437296 3.969231 13 H 3.492612 3.813494 1.102870 2.218431 3.966921 14 H 2.187772 1.102182 3.811075 3.504019 2.587543 15 C 3.212855 2.933974 2.251774 2.751505 4.224519 16 H 3.358529 3.466001 2.770971 2.785547 4.440625 17 C 3.120550 2.257063 2.944140 3.323189 4.083238 18 H 3.433354 2.601126 3.868141 3.919949 4.425055 19 C 4.482447 4.039409 2.807118 3.820751 5.374091 20 C 4.299530 3.165529 3.584174 4.416851 5.093563 21 O 5.349303 5.091867 3.310210 4.408388 6.180103 22 O 5.018892 3.668365 4.503516 5.352388 5.661586 23 O 5.036581 4.175027 3.632925 4.722472 5.858715 6 7 8 9 10 6 H 0.000000 7 H 2.757772 0.000000 8 H 2.363668 1.798861 0.000000 9 C 3.395046 3.610689 3.794487 0.000000 10 H 4.292305 4.622390 4.891369 1.098083 0.000000 11 C 3.840571 3.037460 3.365170 1.401420 2.181979 12 H 4.921333 3.798209 4.295664 2.172244 2.520970 13 H 4.319449 2.533465 2.597250 3.392246 4.299678 14 H 2.446511 4.286932 4.041260 2.196426 2.573925 15 C 3.620961 3.811508 2.589053 3.160452 4.030955 16 H 3.473156 3.792591 2.186415 3.987791 4.938176 17 C 3.488257 4.426099 3.410602 2.631756 3.282004 18 H 3.477399 5.026302 3.857518 3.351894 3.906485 19 C 5.040453 4.738322 3.745510 3.800427 4.469036 20 C 4.850911 5.443134 4.654250 2.915673 3.154873 21 O 5.934028 5.152634 4.257388 4.734095 5.400864 22 O 5.598159 6.327852 5.721015 3.246919 3.058715 23 O 5.641021 5.682035 4.833473 3.751900 4.093360 11 12 13 14 15 11 C 0.000000 12 H 1.099514 0.000000 13 H 2.135616 2.453372 0.000000 14 H 3.408623 4.343148 4.909688 0.000000 15 C 2.870134 3.645392 2.745257 3.714083 0.000000 16 H 3.701593 4.543426 3.147526 4.159973 1.098184 17 C 2.979038 3.802719 3.735095 2.737051 1.408563 18 H 3.946744 4.826127 4.701899 2.670274 2.210552 19 C 3.203932 3.562224 2.855398 4.852058 1.483770 20 C 3.189775 3.629534 4.194583 3.588341 2.317473 21 O 3.857596 3.984129 2.923639 5.980904 2.500944 22 O 3.785695 4.046292 5.151546 3.854696 3.517111 23 O 3.486841 3.682016 3.871272 4.803870 2.351754 16 17 18 19 20 16 H 0.000000 17 C 2.160104 0.000000 18 H 2.547225 1.096381 0.000000 19 C 2.245638 2.340125 3.236804 0.000000 20 C 3.294838 1.501432 2.195879 2.276796 0.000000 21 O 2.973536 3.547971 4.423696 1.220472 3.399812 22 O 4.488132 2.513574 2.943687 3.396311 1.220162 23 O 3.289356 2.366729 3.185123 1.414045 1.409293 21 22 23 21 O 0.000000 22 O 4.417903 0.000000 23 O 2.241653 2.239216 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.668765 0.174098 -0.595524 2 6 0 -1.657681 1.251236 -0.315072 3 6 0 -1.052223 -1.185682 0.713970 4 6 0 -2.218769 -1.234598 -0.219030 5 1 0 -3.530366 0.438977 0.081863 6 1 0 -3.039336 0.203871 -1.647395 7 1 0 -3.070358 -1.761922 0.286512 8 1 0 -1.960647 -1.834020 -1.127434 9 6 0 -1.144623 1.211819 0.983277 10 1 0 -0.908893 2.125228 1.545328 11 6 0 -0.878860 -0.056363 1.517191 12 1 0 -0.462794 -0.152017 2.530438 13 1 0 -0.712487 -2.149665 1.128264 14 1 0 -1.870300 2.196082 -0.841252 15 6 0 0.385669 -0.751801 -0.963736 16 1 0 0.058136 -1.357873 -1.818960 17 6 0 0.375091 0.650974 -1.090864 18 1 0 0.276789 1.169226 -2.052011 19 6 0 1.600612 -1.133642 -0.202365 20 6 0 1.504831 1.140948 -0.231847 21 8 0 2.064573 -2.182600 0.214744 22 8 0 1.839173 2.229542 0.206303 23 8 0 2.314824 0.043080 0.121285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2738690 0.8067447 0.6170410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.0300069568 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.209538213800E-01 A.U. after 15 cycles Convg = 0.4579D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.04D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.29D-02 Max=3.04D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.74D-03 Max=1.20D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.67D-03 Max=5.14D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.22D-04 Max=5.56D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.60D-05 Max=1.26D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.29D-05 Max=4.09D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.31D-06 Max=1.06D-04 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-06 Max=1.54D-05 LinEq1: Iter= 9 NonCon= 17 RMS=2.73D-07 Max=2.91D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.47D-08 Max=3.76D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.74D-09 Max=6.77D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 104.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002531208 0.003503497 0.008886014 2 6 -0.003799487 0.002122527 -0.010344201 3 6 -0.004533860 -0.000690863 -0.010313537 4 6 0.011314813 -0.005043362 0.006103364 5 1 -0.003524133 -0.003264146 0.000220951 6 1 0.000950504 -0.000144948 0.002525444 7 1 -0.000233508 0.001580245 -0.000953326 8 1 -0.001571160 -0.000732981 0.001201298 9 6 -0.001768470 0.001511156 0.002972783 10 1 0.003465355 0.000619527 0.003634542 11 6 -0.000602383 0.000292628 0.001659077 12 1 0.003543066 0.000932314 0.003439740 13 1 0.000381584 -0.000353778 0.008751057 14 1 0.006738931 0.003594279 0.006168202 15 6 0.002031471 -0.005813280 0.008267144 16 1 -0.006997868 0.008675558 -0.011359697 17 6 0.001432564 0.001887330 0.005140587 18 1 -0.008101385 -0.006717746 -0.012043978 19 6 -0.001271221 0.001157265 -0.009088769 20 6 -0.000025539 -0.002768880 -0.005201418 21 8 0.001522637 -0.001637332 0.002997351 22 8 0.000348799 0.000546950 0.003744430 23 8 -0.001831919 0.000744041 -0.006407058 ------------------------------------------------------------------- Cartesian Forces: Max 0.012043978 RMS 0.004908795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006004917 RMS 0.001535331 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03537 0.00065 0.00160 0.00276 0.00417 Eigenvalues --- 0.00510 0.00563 0.00668 0.00797 0.00867 Eigenvalues --- 0.01010 0.01228 0.01265 0.01405 0.01463 Eigenvalues --- 0.01656 0.01689 0.01892 0.01975 0.02020 Eigenvalues --- 0.02608 0.02718 0.02937 0.02969 0.03190 Eigenvalues --- 0.04389 0.04696 0.05171 0.05672 0.06258 Eigenvalues --- 0.06347 0.06812 0.08107 0.10734 0.11080 Eigenvalues --- 0.11126 0.12041 0.13146 0.15645 0.20376 Eigenvalues --- 0.23122 0.24354 0.25257 0.25859 0.27733 Eigenvalues --- 0.28258 0.28618 0.31857 0.32810 0.33310 Eigenvalues --- 0.34082 0.35012 0.35745 0.36076 0.37256 Eigenvalues --- 0.37747 0.38913 0.46406 0.49187 0.57918 Eigenvalues --- 0.60220 1.17181 1.17999 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R7 1 -0.38267 -0.34907 -0.26973 -0.23037 -0.21586 R14 R9 R17 D115 D64 1 -0.21311 -0.15514 -0.15489 -0.12132 0.11732 RFO step: Lambda0=2.949973167D-05 Lambda=-1.71733681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.03441767 RMS(Int)= 0.00062844 Iteration 2 RMS(Cart)= 0.00058242 RMS(Int)= 0.00030379 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00030379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84162 -0.00080 0.00000 -0.00875 -0.00906 2.83256 R2 2.88372 -0.00061 0.00000 -0.00412 -0.00399 2.87972 R3 2.13076 0.00136 0.00000 0.00319 0.00319 2.13395 R4 2.10825 0.00109 0.00000 0.00291 0.00291 2.11115 R5 2.63919 -0.00065 0.00000 -0.00095 -0.00083 2.63836 R6 2.08282 0.00083 0.00000 0.00035 0.00048 2.08331 R7 5.54441 -0.00154 0.00000 -0.03172 -0.03242 5.51199 R8 4.26523 -0.00390 0.00000 -0.07758 -0.07756 4.18768 R9 4.91542 -0.00600 0.00000 -0.12700 -0.12674 4.78868 R10 2.82431 0.00032 0.00000 -0.00387 -0.00343 2.82088 R11 2.63925 -0.00160 0.00000 -0.00459 -0.00471 2.63455 R12 2.08412 0.00066 0.00000 0.00050 0.00069 2.08482 R13 4.25524 -0.00192 0.00000 -0.03003 -0.03000 4.22523 R14 5.23638 -0.00391 0.00000 -0.09736 -0.09771 5.13867 R15 2.12024 0.00125 0.00000 0.00427 0.00427 2.12451 R16 2.11373 0.00087 0.00000 0.00265 0.00289 2.11663 R17 5.19959 -0.00449 0.00000 -0.06611 -0.06622 5.13337 R18 4.89260 -0.00248 0.00000 -0.04012 -0.04009 4.85251 R19 2.07508 0.00064 0.00000 0.00206 0.00206 2.07714 R20 2.64830 0.00063 0.00000 -0.00052 -0.00050 2.64780 R21 2.07778 0.00062 0.00000 0.00138 0.00138 2.07916 R22 5.18778 -0.00274 0.00000 -0.06626 -0.06612 5.12167 R23 5.17228 -0.00485 0.00000 -0.12159 -0.12154 5.05074 R24 2.07527 0.00051 0.00000 -0.00427 -0.00395 2.07132 R25 2.66180 -0.00013 0.00000 -0.00105 -0.00063 2.66117 R26 2.80392 -0.00074 0.00000 -0.00233 -0.00213 2.80179 R27 2.07186 0.00068 0.00000 -0.00188 -0.00185 2.07001 R28 2.83729 -0.00056 0.00000 -0.00232 -0.00249 2.83481 R29 2.30636 -0.00136 0.00000 -0.00012 -0.00012 2.30623 R30 2.67216 -0.00060 0.00000 0.00038 0.00046 2.67262 R31 2.30577 -0.00136 0.00000 0.00004 0.00004 2.30581 R32 2.66318 -0.00098 0.00000 -0.00279 -0.00295 2.66023 A1 2.00090 0.00010 0.00000 -0.00032 -0.00073 2.00017 A2 1.80645 0.00022 0.00000 0.00653 0.00660 1.81305 A3 1.96067 -0.00021 0.00000 -0.00352 -0.00334 1.95733 A4 1.86918 -0.00037 0.00000 0.00111 0.00138 1.87055 A5 1.93393 0.00064 0.00000 0.00375 0.00373 1.93765 A6 1.88214 -0.00048 0.00000 -0.00783 -0.00789 1.87425 A7 1.98251 0.00151 0.00000 0.02390 0.02338 2.00589 A8 1.97721 0.00082 0.00000 0.01490 0.01419 1.99140 A9 1.50877 -0.00103 0.00000 -0.01633 -0.01611 1.49266 A10 1.92940 -0.00131 0.00000 -0.02651 -0.02653 1.90287 A11 1.93150 -0.00161 0.00000 -0.03966 -0.04007 1.89143 A12 2.13990 0.00055 0.00000 0.00320 0.00196 2.14186 A13 1.50116 -0.00220 0.00000 -0.02047 -0.02016 1.48100 A14 1.55197 -0.00223 0.00000 -0.01007 -0.00986 1.54211 A15 1.92483 -0.00142 0.00000 0.00513 0.00560 1.93043 A16 2.23198 -0.00085 0.00000 -0.02145 -0.02158 2.21040 A17 1.42195 -0.00164 0.00000 -0.03719 -0.03678 1.38517 A18 0.81330 0.00069 0.00000 0.01280 0.01290 0.82619 A19 2.07416 0.00086 0.00000 0.01258 0.01203 2.08619 A20 2.03346 0.00009 0.00000 0.00297 0.00227 2.03573 A21 1.30787 -0.00119 0.00000 -0.01351 -0.01313 1.29474 A22 2.04036 0.00129 0.00000 0.01860 0.01770 2.05806 A23 1.76545 -0.00201 0.00000 -0.02313 -0.02282 1.74262 A24 2.12494 -0.00106 0.00000 -0.00366 -0.00387 2.12107 A25 1.73719 -0.00190 0.00000 -0.04475 -0.04463 1.69256 A26 1.93261 0.00098 0.00000 0.01194 0.01191 1.94453 A27 1.89781 0.00003 0.00000 0.00027 0.00032 1.89812 A28 1.94162 -0.00030 0.00000 -0.00313 -0.00318 1.93844 A29 1.62119 -0.00004 0.00000 -0.00552 -0.00560 1.61558 A30 1.90342 -0.00095 0.00000 -0.01022 -0.01005 1.89337 A31 1.92240 0.00064 0.00000 0.00540 0.00526 1.92766 A32 1.86420 -0.00049 0.00000 -0.00521 -0.00529 1.85891 A33 2.74622 -0.00001 0.00000 0.00492 0.00498 2.75120 A34 2.13084 -0.00058 0.00000 -0.00592 -0.00610 2.12474 A35 2.03687 0.00092 0.00000 0.00771 0.00768 2.04455 A36 2.11417 -0.00039 0.00000 -0.00320 -0.00338 2.11078 A37 2.08183 0.00000 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0.00000 -0.01228 -0.01227 -3.09959 D54 -1.34549 -0.00273 0.00000 -0.07080 -0.07051 -1.41600 D55 1.96562 -0.00020 0.00000 -0.01801 -0.01786 1.94776 D56 3.11442 0.00082 0.00000 0.03384 0.03369 -3.13508 D57 -2.50407 0.00124 0.00000 0.03832 0.03833 -2.46575 D58 -2.17716 0.00153 0.00000 0.03846 0.03852 -2.13864 D59 3.08967 0.00120 0.00000 0.03727 0.03721 3.12687 D60 -1.45169 -0.00105 0.00000 -0.02124 -0.02104 -1.47272 D61 1.85942 0.00148 0.00000 0.03154 0.03162 1.89103 D62 -2.53707 -0.00132 0.00000 -0.04110 -0.04033 -2.57740 D63 -0.53241 -0.00079 0.00000 -0.02344 -0.02289 -0.55530 D64 0.44718 -0.00246 0.00000 -0.02204 -0.02220 0.42498 D65 -1.64044 -0.00250 0.00000 -0.02323 -0.02346 -1.66390 D66 2.60221 -0.00172 0.00000 -0.01403 -0.01418 2.58803 D67 3.03761 0.00211 0.00000 0.04715 0.04714 3.08475 D68 0.95000 0.00207 0.00000 0.04596 0.04587 0.99587 D69 -1.09054 0.00285 0.00000 0.05516 0.05516 -1.03539 D70 -1.61732 -0.00066 0.00000 -0.01126 -0.01119 -1.62851 D71 2.57825 -0.00071 0.00000 -0.01245 -0.01246 2.56580 D72 0.53771 0.00008 0.00000 -0.00325 -0.00317 0.53454 D73 -0.68406 0.00330 0.00000 0.03899 0.03910 -0.64496 D74 2.54182 0.00415 0.00000 0.06575 0.06600 2.60782 D75 3.01083 -0.00091 0.00000 -0.02563 -0.02631 2.98452 D76 -0.04648 -0.00006 0.00000 0.00113 0.00060 -0.04588 D77 1.04201 0.00081 0.00000 0.00928 0.00895 1.05096 D78 -2.01530 0.00165 0.00000 0.03604 0.03586 -1.97944 D79 0.87859 0.00170 0.00000 0.02721 0.02726 0.90584 D80 -2.17872 0.00255 0.00000 0.05397 0.05416 -2.12456 D81 -0.95144 -0.00080 0.00000 -0.00848 -0.00853 -0.95997 D82 -2.46567 -0.00069 0.00000 -0.01300 -0.01303 -2.47871 D83 -0.56451 -0.00140 0.00000 -0.03572 -0.03519 -0.59970 D84 1.35810 -0.00215 0.00000 -0.04453 -0.04455 1.31355 D85 0.35071 0.00045 0.00000 0.01118 0.01116 0.36187 D86 2.46276 0.00139 0.00000 0.02317 0.02307 2.48583 D87 -1.81482 -0.00152 0.00000 -0.04210 -0.04201 -1.85683 D88 0.23369 0.00001 0.00000 -0.01114 -0.01050 0.22319 D89 2.36711 -0.00158 0.00000 -0.03615 -0.03573 2.33138 D90 -2.49278 0.00060 0.00000 0.01568 0.01551 -2.47728 D91 -0.38073 0.00153 0.00000 0.02766 0.02741 -0.35332 D92 1.62487 -0.00138 0.00000 -0.03760 -0.03766 1.58721 D93 -2.60980 0.00016 0.00000 -0.00665 -0.00616 -2.61595 D94 -0.47638 -0.00143 0.00000 -0.03165 -0.03139 -0.50777 D95 0.07146 0.00012 0.00000 -0.00272 -0.00279 0.06867 D96 3.12905 -0.00074 0.00000 -0.02938 -0.02958 3.09947 D97 -3.01636 0.00096 0.00000 0.02660 0.02667 -2.98969 D98 0.04123 0.00010 0.00000 -0.00005 -0.00013 0.04111 D99 -0.67497 -0.00024 0.00000 0.02191 0.02226 -0.65271 D100 -2.31512 0.00113 0.00000 0.04169 0.04188 -2.27324 D101 1.62340 -0.00139 0.00000 -0.01072 -0.01061 1.61279 D102 -0.08951 0.00031 0.00000 0.02698 0.02723 -0.06227 D103 -1.72966 0.00168 0.00000 0.04676 0.04685 -1.68280 D104 2.20886 -0.00084 0.00000 -0.00565 -0.00564 2.20322 D105 0.28228 0.00078 0.00000 0.03277 0.03299 0.31527 D106 -1.35787 0.00215 0.00000 0.05255 0.05261 -1.30526 D107 2.58065 -0.00037 0.00000 0.00014 0.00012 2.58077 D108 -0.88292 0.00015 0.00000 0.03164 0.03233 -0.85059 D109 -2.52308 0.00152 0.00000 0.05142 0.05195 -2.47112 D110 1.41545 -0.00100 0.00000 -0.00099 -0.00054 1.41490 D111 1.39220 -0.00125 0.00000 -0.01012 -0.01050 1.38170 D112 -0.24795 0.00012 0.00000 0.00966 0.00912 -0.23883 D113 -2.59262 -0.00240 0.00000 -0.04275 -0.04337 -2.63599 D114 -2.43108 0.00209 0.00000 0.05313 0.05352 -2.37756 D115 2.21195 0.00346 0.00000 0.07291 0.07314 2.28510 D116 -0.13271 0.00094 0.00000 0.02050 0.02065 -0.11206 D117 2.21423 0.00033 0.00000 0.01474 0.01510 2.22933 D118 -0.88122 0.00056 0.00000 0.01452 0.01490 -0.86633 D119 1.21979 0.00025 0.00000 0.00849 0.00834 1.22813 D120 -1.87566 0.00048 0.00000 0.00827 0.00814 -1.86752 D121 1.01259 0.00145 0.00000 0.03381 0.03376 1.04635 D122 -2.08287 0.00168 0.00000 0.03359 0.03356 -2.04931 D123 0.48680 0.00127 0.00000 0.03332 0.03366 0.52045 D124 -2.60866 0.00150 0.00000 0.03310 0.03346 -2.57520 D125 0.94062 -0.00085 0.00000 -0.01181 -0.01207 0.92855 D126 -2.15484 -0.00062 0.00000 -0.01203 -0.01226 -2.16710 D127 -0.74299 0.00315 0.00000 0.07257 0.07278 -0.67021 D128 2.44474 0.00337 0.00000 0.07235 0.07258 2.51732 D129 3.09337 -0.00054 0.00000 0.00014 -0.00011 3.09325 D130 -0.00209 -0.00031 0.00000 -0.00008 -0.00031 -0.00240 D131 -0.92980 -0.00051 0.00000 -0.02693 -0.02706 -0.95685 D132 2.19971 -0.00081 0.00000 -0.02823 -0.02847 2.17124 D133 -0.49359 -0.00016 0.00000 -0.02078 -0.02050 -0.51409 D134 2.63592 -0.00046 0.00000 -0.02208 -0.02192 2.61401 D135 -2.90221 -0.00107 0.00000 -0.03361 -0.03347 -2.93568 D136 0.22730 -0.00138 0.00000 -0.03492 -0.03488 0.19241 D137 0.95511 -0.00306 0.00000 -0.07627 -0.07673 0.87838 D138 -2.19857 -0.00336 0.00000 -0.07758 -0.07815 -2.27671 D139 0.14630 -0.00045 0.00000 -0.02192 -0.02171 0.12459 D140 -2.95890 -0.00035 0.00000 -0.02237 -0.02214 -2.98105 D141 -0.23022 0.00111 0.00000 0.03515 0.03502 -0.19520 D142 2.90176 0.00089 0.00000 0.03415 0.03393 2.93569 Item Value Threshold Converged? Maximum Force 0.006005 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.167138 0.001800 NO RMS Displacement 0.034364 0.001200 NO Predicted change in Energy=-9.584124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.090204 -0.405596 -0.262180 2 6 0 -1.624929 -0.721296 -0.271052 3 6 0 -2.225294 1.930601 -0.187329 4 6 0 -3.422151 1.058405 -0.000014 5 1 0 -3.424160 -0.639842 -1.315167 6 1 0 -3.661174 -1.075381 0.425905 7 1 0 -4.217450 1.384114 -0.724813 8 1 0 -3.850399 1.196668 1.025679 9 6 0 -0.840521 0.146801 -1.032879 10 1 0 0.058840 -0.199687 -1.561346 11 6 0 -1.187052 1.504301 -1.014344 12 1 0 -0.577783 2.236134 -1.565476 13 1 0 -2.381924 3.016666 -0.073031 14 1 0 -1.394980 -1.794241 -0.164830 15 6 0 -1.405548 1.319701 1.801152 16 1 0 -2.282065 1.308391 2.459187 17 6 0 -0.690819 0.133073 1.547807 18 1 0 -0.808095 -0.789393 2.126781 19 6 0 -0.432837 2.437706 1.847257 20 6 0 0.722724 0.557282 1.278949 21 8 0 -0.507122 3.647821 1.986882 22 8 0 1.716612 0.004497 0.836840 23 8 0 0.862197 1.914867 1.624236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498925 0.000000 3 C 2.492287 2.720296 0.000000 4 C 1.523883 2.543777 1.492743 0.000000 5 H 1.129238 2.081837 3.052291 2.147947 0.000000 6 H 1.117175 2.181151 3.387291 2.188968 1.810304 7 H 2.165127 3.370433 2.134532 1.124242 2.252604 8 H 2.191741 3.211357 2.156621 1.120071 3.005663 9 C 2.441351 1.396163 2.411326 2.926200 2.715454 10 H 3.412727 2.184494 3.412231 4.017194 3.519323 11 C 2.799186 2.386944 1.394142 2.494665 3.113278 12 H 3.871637 3.393883 2.169546 3.453715 4.054104 13 H 3.499902 3.818980 1.103237 2.218601 3.999901 14 H 2.193535 1.102438 3.816330 3.503452 2.602592 15 C 3.173650 2.916817 2.235897 2.716461 4.198338 16 H 3.316125 3.464919 2.719268 2.722124 4.398380 17 C 3.053402 2.216022 2.931965 3.272944 4.033010 18 H 3.326027 2.534060 3.842125 3.843293 4.325872 19 C 4.426702 3.985927 2.758550 3.775034 5.331064 20 C 4.223817 3.090103 3.567462 4.366562 5.035791 21 O 5.306674 5.043505 3.260085 4.376097 6.147902 22 O 4.947879 3.594454 4.505266 5.312055 5.610156 23 O 4.956267 4.089898 3.579750 4.661260 5.791328 6 7 8 9 10 6 H 0.000000 7 H 2.771770 0.000000 8 H 2.357486 1.798356 0.000000 9 C 3.402626 3.609640 3.794634 0.000000 10 H 4.307494 4.636256 4.891283 1.099173 0.000000 11 C 3.853616 3.046569 3.368939 1.401155 2.180604 12 H 4.943584 3.831427 4.301696 2.172096 2.517644 13 H 4.316278 2.541496 2.583791 3.396080 4.303177 14 H 2.449768 4.287407 4.048695 2.197402 2.570302 15 C 3.565889 3.780402 2.567837 3.118763 3.969807 16 H 3.423237 3.726836 2.127698 3.952451 4.890687 17 C 3.397357 4.378016 3.374432 2.585061 3.215517 18 H 3.333891 4.947668 3.796376 3.295598 3.834268 19 C 4.978371 4.695625 3.727586 3.702653 4.337760 20 C 4.755190 5.394815 4.624545 2.820776 3.013473 21 O 5.890104 5.122909 4.255533 4.635435 5.264366 22 O 5.500508 6.289292 5.696362 3.170967 2.922533 23 O 5.553239 5.621614 4.804439 3.617397 3.907000 11 12 13 14 15 11 C 0.000000 12 H 1.100243 0.000000 13 H 2.145002 2.468106 0.000000 14 H 3.412519 4.344369 4.911956 0.000000 15 C 2.829988 3.585976 2.710269 3.682639 0.000000 16 H 3.647307 4.468019 3.056191 4.159172 1.096093 17 C 2.948073 3.758746 3.715112 2.672734 1.408228 18 H 3.907852 4.779081 4.669282 2.570143 2.216137 19 C 3.103038 3.421752 2.796720 4.783679 1.482643 20 C 3.131020 3.549734 4.185123 3.478337 2.320242 21 O 3.750246 3.823231 2.855956 5.918969 2.502361 22 O 3.756003 4.001946 5.167110 3.731060 3.522434 23 O 3.366020 3.514401 3.823479 4.696071 2.351210 16 17 18 19 20 16 H 0.000000 17 C 2.178083 0.000000 18 H 2.585300 1.095403 0.000000 19 C 2.251545 2.338281 3.260847 0.000000 20 C 3.314496 1.500115 2.208112 2.279099 0.000000 21 O 2.974294 3.546827 4.449609 1.220406 3.400753 22 O 4.507945 2.513510 2.944207 3.400232 1.220182 23 O 3.309280 2.364845 3.217988 1.414288 1.407733 21 22 23 21 O 0.000000 22 O 4.420565 0.000000 23 O 2.238230 2.235963 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640299 0.228483 -0.565589 2 6 0 -1.615276 1.275565 -0.249799 3 6 0 -1.044182 -1.209642 0.697623 4 6 0 -2.218894 -1.195417 -0.223318 5 1 0 -3.509865 0.489416 0.105937 6 1 0 -3.001049 0.296947 -1.620696 7 1 0 -3.076937 -1.713892 0.285472 8 1 0 -1.996418 -1.783266 -1.150408 9 6 0 -1.048801 1.179671 1.022671 10 1 0 -0.735279 2.070760 1.584672 11 6 0 -0.799188 -0.107822 1.515915 12 1 0 -0.317452 -0.238497 2.496419 13 1 0 -0.700876 -2.198457 1.046217 14 1 0 -1.787382 2.240577 -0.754279 15 6 0 0.348824 -0.749905 -0.989805 16 1 0 -0.017846 -1.370732 -1.815364 17 6 0 0.336429 0.654279 -1.095734 18 1 0 0.182144 1.197502 -2.034357 19 6 0 1.555722 -1.139304 -0.221695 20 6 0 1.471763 1.138148 -0.242955 21 8 0 2.022861 -2.189953 0.187339 22 8 0 1.824157 2.226141 0.182409 23 8 0 2.263529 0.034477 0.126814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2737711 0.8329676 0.6320629 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.3115196548 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.305108929550E-01 A.U. after 15 cycles Convg = 0.5301D-08 -V/T = 0.9994 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=3.83D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.28D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.20D-03 Max=1.06D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.48D-03 Max=4.82D-02 LinEq1: Iter= 4 NonCon= 72 RMS=5.04D-04 Max=5.47D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.36D-05 Max=1.17D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.15D-05 Max=3.97D-04 LinEq1: Iter= 7 NonCon= 72 RMS=6.11D-06 Max=1.11D-04 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-06 Max=1.42D-05 LinEq1: Iter= 9 NonCon= 16 RMS=2.52D-07 Max=3.26D-06 LinEq1: Iter= 10 NonCon= 3 RMS=4.30D-08 Max=3.57D-07 LinEq1: Iter= 11 NonCon= 0 RMS=6.38D-09 Max=6.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001302704 0.001590528 0.004930911 2 6 -0.001611869 0.002412946 -0.006298961 3 6 -0.003791248 -0.001192824 -0.005713243 4 6 0.006859191 -0.002853869 0.003268739 5 1 -0.002695469 -0.002782929 0.000885254 6 1 0.001208521 0.000632429 0.002339670 7 1 -0.000059044 0.000768234 -0.000385999 8 1 -0.001104526 -0.000470492 0.000364375 9 6 -0.001701953 0.000928705 0.000092677 10 1 0.002214502 0.000578726 0.002774428 11 6 -0.000349386 0.000520109 -0.000069000 12 1 0.002379080 0.000401429 0.002656755 13 1 0.000230263 -0.000926754 0.006287026 14 1 0.005197451 0.003437613 0.003733894 15 6 0.002673007 -0.003369842 0.006820282 16 1 -0.004675491 0.007023548 -0.009025021 17 6 0.000679760 -0.000317060 0.006373149 18 1 -0.006599015 -0.004993612 -0.009475138 19 6 -0.000196775 0.000087673 -0.006820944 20 6 -0.000302117 -0.001382330 -0.003554934 21 8 0.000790476 -0.000733184 0.002871421 22 8 0.000711791 -0.000282247 0.003134987 23 8 -0.001159854 0.000923203 -0.005190328 ------------------------------------------------------------------- Cartesian Forces: Max 0.009475138 RMS 0.003544460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004084619 RMS 0.001049195 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03450 0.00065 0.00171 0.00315 0.00445 Eigenvalues --- 0.00570 0.00652 0.00735 0.00804 0.00882 Eigenvalues --- 0.01024 0.01243 0.01270 0.01451 0.01519 Eigenvalues --- 0.01704 0.01720 0.01935 0.02001 0.02020 Eigenvalues --- 0.02613 0.02713 0.02930 0.02942 0.03343 Eigenvalues --- 0.04411 0.04750 0.05246 0.05697 0.06322 Eigenvalues --- 0.06364 0.06861 0.08120 0.10803 0.11051 Eigenvalues --- 0.11169 0.12047 0.13238 0.15769 0.20547 Eigenvalues --- 0.23303 0.24241 0.25324 0.25867 0.27889 Eigenvalues --- 0.28552 0.28832 0.31668 0.32998 0.33337 Eigenvalues --- 0.34238 0.35053 0.35775 0.36004 0.37529 Eigenvalues --- 0.37866 0.38970 0.46691 0.49624 0.57724 Eigenvalues --- 0.60311 1.17332 1.18145 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R7 1 -0.38228 -0.34129 -0.26464 -0.22284 -0.21646 R14 R17 R9 D115 D64 1 -0.20471 -0.15119 -0.14990 -0.12767 0.12120 RFO step: Lambda0=2.579311940D-05 Lambda=-1.17676429D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.03496406 RMS(Int)= 0.00086975 Iteration 2 RMS(Cart)= 0.00074006 RMS(Int)= 0.00040403 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00040403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83256 -0.00018 0.00000 -0.00616 -0.00633 2.82622 R2 2.87972 -0.00035 0.00000 -0.00247 -0.00219 2.87753 R3 2.13395 0.00055 0.00000 0.00086 0.00086 2.13481 R4 2.11115 0.00044 0.00000 0.00209 0.00209 2.11325 R5 2.63836 0.00001 0.00000 0.00071 0.00090 2.63927 R6 2.08331 0.00031 0.00000 -0.00030 0.00018 2.08349 R7 5.51199 -0.00092 0.00000 -0.02774 -0.02906 5.48292 R8 4.18768 -0.00240 0.00000 -0.06918 -0.06927 4.11841 R9 4.78868 -0.00408 0.00000 -0.12024 -0.11999 4.66869 R10 2.82088 0.00007 0.00000 -0.00354 -0.00289 2.81799 R11 2.63455 -0.00041 0.00000 -0.00194 -0.00197 2.63257 R12 2.08482 0.00024 0.00000 -0.00032 0.00008 2.08490 R13 4.22523 -0.00094 0.00000 -0.02108 -0.02096 4.20427 R14 5.13867 -0.00297 0.00000 -0.10967 -0.11019 5.02848 R15 2.12451 0.00051 0.00000 0.00243 0.00243 2.12694 R16 2.11663 0.00026 0.00000 0.00144 0.00179 2.11842 R17 5.13337 -0.00259 0.00000 -0.04610 -0.04643 5.08694 R18 4.85251 -0.00153 0.00000 -0.02172 -0.02186 4.83065 R19 2.07714 0.00030 0.00000 0.00127 0.00127 2.07841 R20 2.64780 0.00023 0.00000 -0.00162 -0.00145 2.64635 R21 2.07916 0.00025 0.00000 0.00077 0.00077 2.07993 R22 5.12167 -0.00196 0.00000 -0.06602 -0.06576 5.05590 R23 5.05074 -0.00358 0.00000 -0.12111 -0.12107 4.92966 R24 2.07132 0.00005 0.00000 -0.00440 -0.00382 2.06750 R25 2.66117 -0.00005 0.00000 -0.00053 -0.00005 2.66111 R26 2.80179 -0.00019 0.00000 -0.00077 -0.00057 2.80121 R27 2.07001 0.00024 0.00000 -0.00190 -0.00137 2.06864 R28 2.83481 -0.00011 0.00000 -0.00198 -0.00224 2.83256 R29 2.30623 -0.00045 0.00000 0.00029 0.00029 2.30652 R30 2.67262 -0.00021 0.00000 -0.00060 -0.00038 2.67223 R31 2.30581 -0.00043 0.00000 0.00042 0.00042 2.30623 R32 2.66023 -0.00033 0.00000 -0.00207 -0.00213 2.65810 A1 2.00017 0.00000 0.00000 -0.00200 -0.00250 1.99766 A2 1.81305 0.00022 0.00000 0.00925 0.00932 1.82237 A3 1.95733 -0.00012 0.00000 -0.00509 -0.00484 1.95250 A4 1.87055 -0.00012 0.00000 0.00373 0.00419 1.87475 A5 1.93765 0.00030 0.00000 0.00078 0.00060 1.93826 A6 1.87425 -0.00032 0.00000 -0.00601 -0.00609 1.86816 A7 2.00589 0.00091 0.00000 0.02070 0.02056 2.02645 A8 1.99140 0.00053 0.00000 0.01189 0.01117 2.00258 A9 1.49266 -0.00068 0.00000 -0.01508 -0.01494 1.47772 A10 1.90287 -0.00098 0.00000 -0.03188 -0.03221 1.87066 A11 1.89143 -0.00132 0.00000 -0.05458 -0.05524 1.83619 A12 2.14186 0.00012 0.00000 -0.00238 -0.00305 2.13881 A13 1.48100 -0.00105 0.00000 -0.00902 -0.00868 1.47231 A14 1.54211 -0.00090 0.00000 0.01184 0.01190 1.55401 A15 1.93043 -0.00036 0.00000 0.03026 0.03055 1.96097 A16 2.21040 -0.00073 0.00000 -0.02199 -0.02241 2.18799 A17 1.38517 -0.00123 0.00000 -0.03657 -0.03583 1.34934 A18 0.82619 0.00045 0.00000 0.01224 0.01251 0.83870 A19 2.08619 0.00053 0.00000 0.00885 0.00862 2.09480 A20 2.03573 0.00003 0.00000 0.00257 0.00211 2.03784 A21 1.29474 -0.00066 0.00000 -0.00647 -0.00603 1.28871 A22 2.05806 0.00068 0.00000 0.01363 0.01287 2.07093 A23 1.74262 -0.00108 0.00000 -0.01367 -0.01347 1.72916 A24 2.12107 -0.00046 0.00000 0.00777 0.00724 2.12831 A25 1.69256 -0.00146 0.00000 -0.05179 -0.05160 1.64095 A26 1.94453 0.00057 0.00000 0.00994 0.00986 1.95439 A27 1.89812 0.00000 0.00000 0.00094 0.00118 1.89930 A28 1.93844 -0.00019 0.00000 -0.00347 -0.00361 1.93483 A29 1.61558 -0.00008 0.00000 -0.00989 -0.01020 1.60539 A30 1.89337 -0.00053 0.00000 -0.00528 -0.00513 1.88824 A31 1.92766 0.00033 0.00000 0.00156 0.00150 1.92916 A32 1.85891 -0.00024 0.00000 -0.00444 -0.00460 1.85431 A33 2.75120 0.00008 0.00000 0.00859 0.00869 2.75988 A34 2.12474 -0.00026 0.00000 -0.00489 -0.00512 2.11962 A35 2.04455 0.00038 0.00000 0.00430 0.00426 2.04881 A36 2.11078 -0.00018 0.00000 -0.00194 -0.00220 2.10858 A37 2.08092 -0.00003 0.00000 -0.00187 -0.00214 2.07878 A38 2.10151 -0.00004 0.00000 -0.00022 -0.00024 2.10127 A39 2.09538 -0.00001 0.00000 -0.00058 -0.00064 2.09474 A40 1.08353 0.00045 0.00000 0.00715 0.00731 1.09084 A41 0.93453 0.00022 0.00000 0.00458 0.00464 0.93916 A42 1.24540 0.00046 0.00000 0.01104 0.01115 1.25655 A43 1.49046 0.00075 0.00000 0.01557 0.01573 1.50619 A44 1.93814 0.00051 0.00000 0.02371 0.02288 1.96102 A45 2.21315 -0.00140 0.00000 -0.04369 -0.04339 2.16976 A46 0.92159 0.00047 0.00000 0.00476 0.00498 0.92657 A47 1.83000 0.00004 0.00000 0.00561 0.00513 1.83513 A48 1.63300 -0.00119 0.00000 -0.01633 -0.01586 1.61714 A49 0.84234 0.00046 0.00000 0.00974 0.00993 0.85227 A50 1.37293 -0.00095 0.00000 -0.03376 -0.03302 1.33991 A51 1.74816 -0.00049 0.00000 -0.01828 -0.01838 1.72978 A52 2.18976 -0.00060 0.00000 -0.00291 -0.00290 2.18686 A53 1.02180 0.00032 0.00000 0.00244 0.00258 1.02439 A54 0.95137 -0.00127 0.00000 -0.03990 -0.03861 0.91277 A55 1.96983 -0.00045 0.00000 -0.02252 -0.02226 1.94756 A56 2.30523 0.00002 0.00000 0.01425 0.01426 2.31949 A57 1.70472 -0.00195 0.00000 -0.07366 -0.07335 1.63137 A58 2.19695 0.00051 0.00000 0.02141 0.02057 2.21752 A59 1.35484 -0.00087 0.00000 -0.00642 -0.00531 1.34953 A60 2.10038 0.00110 0.00000 0.03332 0.03302 2.13340 A61 2.11035 0.00050 0.00000 0.00877 0.00768 2.11802 A62 1.88391 -0.00007 0.00000 -0.00064 -0.00136 1.88255 A63 1.93812 -0.00128 0.00000 -0.03777 -0.03710 1.90102 A64 2.20085 0.00117 0.00000 0.03802 0.03753 2.23839 A65 1.26948 -0.00139 0.00000 -0.03506 -0.03425 1.23522 A66 1.91487 -0.00153 0.00000 -0.05257 -0.05236 1.86251 A67 2.16540 0.00036 0.00000 0.01247 0.01208 2.17748 A68 1.84648 0.00027 0.00000 0.00379 0.00406 1.85054 A69 2.01945 0.00064 0.00000 0.02120 0.02009 2.03954 A70 2.36218 0.00066 0.00000 0.00118 0.00113 2.36331 A71 1.89344 -0.00013 0.00000 0.00131 0.00140 1.89485 A72 2.02678 -0.00053 0.00000 -0.00226 -0.00232 2.02445 A73 2.35232 0.00067 0.00000 -0.00097 -0.00070 2.35162 A74 1.89875 -0.00027 0.00000 0.00240 0.00185 1.90060 A75 2.03204 -0.00039 0.00000 -0.00139 -0.00112 2.03092 A76 1.88018 0.00044 0.00000 0.00324 0.00295 1.88313 D1 -0.82983 0.00219 0.00000 0.04627 0.04633 -0.78350 D2 2.84557 -0.00047 0.00000 -0.00333 -0.00409 2.84148 D3 0.60496 0.00056 0.00000 0.02605 0.02598 0.63094 D4 0.86813 0.00100 0.00000 0.05227 0.05150 0.91963 D5 1.33932 0.00133 0.00000 0.05792 0.05708 1.39640 D6 1.20513 0.00219 0.00000 0.05566 0.05609 1.26122 D7 -1.40265 -0.00047 0.00000 0.00606 0.00567 -1.39698 D8 2.63992 0.00056 0.00000 0.03544 0.03574 2.67566 D9 2.90309 0.00100 0.00000 0.06166 0.06126 2.96435 D10 -2.90891 0.00133 0.00000 0.06731 0.06684 -2.84207 D11 -3.05956 0.00188 0.00000 0.05147 0.05193 -3.00763 D12 0.61585 -0.00077 0.00000 0.00187 0.00151 0.61736 D13 -1.62477 0.00026 0.00000 0.03125 0.03159 -1.59318 D14 -1.36160 0.00069 0.00000 0.05747 0.05710 -1.30450 D15 -0.89041 0.00102 0.00000 0.06312 0.06268 -0.82773 D16 0.28021 -0.00053 0.00000 -0.03079 -0.03088 0.24932 D17 2.36627 -0.00084 0.00000 -0.03063 -0.03040 2.33587 D18 -1.87674 -0.00124 0.00000 -0.03747 -0.03734 -1.91408 D19 -0.65533 -0.00084 0.00000 -0.03075 -0.03067 -0.68600 D20 -1.72146 -0.00073 0.00000 -0.04348 -0.04370 -1.76516 D21 0.36460 -0.00104 0.00000 -0.04332 -0.04321 0.32139 D22 2.40478 -0.00144 0.00000 -0.05016 -0.05016 2.35462 D23 -2.65700 -0.00104 0.00000 -0.04344 -0.04349 -2.70049 D24 2.51989 -0.00044 0.00000 -0.03889 -0.03918 2.48070 D25 -1.67724 -0.00075 0.00000 -0.03873 -0.03870 -1.71594 D26 0.36294 -0.00115 0.00000 -0.04556 -0.04564 0.31730 D27 1.58435 -0.00075 0.00000 -0.03884 -0.03897 1.54538 D28 -2.56697 -0.00256 0.00000 -0.05638 -0.05664 -2.62361 D29 0.65856 -0.00174 0.00000 -0.02217 -0.02230 0.63626 D30 -0.01022 0.00052 0.00000 0.00371 0.00372 -0.00650 D31 -3.06787 0.00134 0.00000 0.03792 0.03806 -3.02981 D32 2.27405 -0.00116 0.00000 -0.03214 -0.03225 2.24180 D33 -0.78360 -0.00034 0.00000 0.00207 0.00209 -0.78151 D34 1.79179 -0.00115 0.00000 -0.02960 -0.02955 1.76224 D35 -1.26587 -0.00034 0.00000 0.00461 0.00479 -1.26108 D36 1.56777 -0.00119 0.00000 -0.02331 -0.02276 1.54501 D37 -1.48988 -0.00038 0.00000 0.01090 0.01158 -1.47830 D38 -1.03830 -0.00063 0.00000 -0.01994 -0.02025 -1.05856 D39 -0.36898 -0.00040 0.00000 -0.01676 -0.01689 -0.38587 D40 -0.04187 -0.00032 0.00000 -0.01952 -0.01960 -0.06147 D41 -1.05954 -0.00045 0.00000 -0.01797 -0.01825 -1.07780 D42 0.62405 -0.00227 0.00000 -0.09194 -0.09206 0.53199 D43 -2.29538 -0.00042 0.00000 -0.03753 -0.03755 -2.33293 D44 0.97869 0.00052 0.00000 0.00426 0.00405 0.98274 D45 1.64802 0.00075 0.00000 0.00744 0.00741 1.65544 D46 1.97513 0.00084 0.00000 0.00468 0.00470 1.97983 D47 0.95746 0.00071 0.00000 0.00623 0.00605 0.96351 D48 2.64104 -0.00112 0.00000 -0.06774 -0.06775 2.57329 D49 -0.27838 0.00073 0.00000 -0.01333 -0.01324 -0.29163 D50 -3.07835 -0.00056 0.00000 -0.01681 -0.01682 -3.09517 D51 -2.40902 -0.00033 0.00000 -0.01363 -0.01345 -2.42247 D52 -2.08191 -0.00025 0.00000 -0.01639 -0.01616 -2.09808 D53 -3.09959 -0.00037 0.00000 -0.01484 -0.01482 -3.11440 D54 -1.41600 -0.00220 0.00000 -0.08882 -0.08862 -1.50462 D55 1.94776 -0.00035 0.00000 -0.03440 -0.03411 1.91365 D56 -3.13508 0.00086 0.00000 0.05266 0.05227 -3.08280 D57 -2.46575 0.00110 0.00000 0.05584 0.05564 -2.41011 D58 -2.13864 0.00118 0.00000 0.05307 0.05292 -2.08572 D59 3.12687 0.00105 0.00000 0.05462 0.05427 -3.10204 D60 -1.47272 -0.00077 0.00000 -0.01935 -0.01953 -1.49225 D61 1.89103 0.00108 0.00000 0.03507 0.03498 1.92601 D62 -2.57740 -0.00111 0.00000 -0.06047 -0.05928 -2.63668 D63 -0.55530 -0.00060 0.00000 -0.03833 -0.03767 -0.59297 D64 0.42498 -0.00131 0.00000 -0.00355 -0.00345 0.42152 D65 -1.66390 -0.00132 0.00000 -0.00736 -0.00760 -1.67150 D66 2.58803 -0.00091 0.00000 0.00019 0.00007 2.58810 D67 3.08475 0.00158 0.00000 0.05464 0.05496 3.13971 D68 0.99587 0.00157 0.00000 0.05083 0.05081 1.04668 D69 -1.03539 0.00198 0.00000 0.05838 0.05849 -0.97690 D70 -1.62851 -0.00045 0.00000 -0.00910 -0.00862 -1.63713 D71 2.56580 -0.00046 0.00000 -0.01291 -0.01277 2.55303 D72 0.53454 -0.00004 0.00000 -0.00537 -0.00509 0.52945 D73 -0.64496 0.00188 0.00000 0.02789 0.02787 -0.61709 D74 2.60782 0.00265 0.00000 0.05538 0.05557 2.66339 D75 2.98452 -0.00087 0.00000 -0.02802 -0.02870 2.95582 D76 -0.04588 -0.00010 0.00000 -0.00053 -0.00100 -0.04688 D77 1.05096 0.00043 0.00000 0.00855 0.00805 1.05902 D78 -1.97944 0.00121 0.00000 0.03605 0.03575 -1.94368 D79 0.90584 0.00108 0.00000 0.02914 0.02931 0.93515 D80 -2.12456 0.00186 0.00000 0.05663 0.05700 -2.06756 D81 -0.95997 -0.00044 0.00000 -0.00613 -0.00616 -0.96613 D82 -2.47871 -0.00050 0.00000 -0.01344 -0.01337 -2.49208 D83 -0.59970 -0.00108 0.00000 -0.04554 -0.04466 -0.64436 D84 1.31355 -0.00151 0.00000 -0.05027 -0.05012 1.26343 D85 0.36187 0.00039 0.00000 0.01529 0.01528 0.37715 D86 2.48583 0.00088 0.00000 0.02496 0.02486 2.51069 D87 -1.85683 -0.00122 0.00000 -0.05259 -0.05255 -1.90938 D88 0.22319 -0.00012 0.00000 -0.01925 -0.01816 0.20504 D89 2.33138 -0.00106 0.00000 -0.03909 -0.03871 2.29267 D90 -2.47728 0.00046 0.00000 0.02141 0.02117 -2.45610 D91 -0.35332 0.00094 0.00000 0.03108 0.03076 -0.32256 D92 1.58721 -0.00116 0.00000 -0.04647 -0.04666 1.54055 D93 -2.61595 -0.00005 0.00000 -0.01313 -0.01226 -2.62821 D94 -0.50777 -0.00099 0.00000 -0.03297 -0.03281 -0.54058 D95 0.06867 -0.00003 0.00000 -0.00922 -0.00922 0.05946 D96 3.09947 -0.00081 0.00000 -0.03659 -0.03678 3.06269 D97 -2.98969 0.00078 0.00000 0.02485 0.02505 -2.96464 D98 0.04111 0.00001 0.00000 -0.00252 -0.00252 0.03859 D99 -0.65271 0.00033 0.00000 0.04783 0.04863 -0.60408 D100 -2.27324 0.00120 0.00000 0.06127 0.06168 -2.21156 D101 1.61279 -0.00063 0.00000 0.00658 0.00684 1.61963 D102 -0.06227 0.00060 0.00000 0.04905 0.04964 -0.01264 D103 -1.68280 0.00147 0.00000 0.06248 0.06269 -1.62012 D104 2.20322 -0.00036 0.00000 0.00780 0.00785 2.21107 D105 0.31527 0.00084 0.00000 0.05414 0.05461 0.36988 D106 -1.30526 0.00171 0.00000 0.06757 0.06766 -1.23760 D107 2.58077 -0.00012 0.00000 0.01289 0.01283 2.59359 D108 -0.85059 0.00064 0.00000 0.06156 0.06280 -0.78779 D109 -2.47112 0.00151 0.00000 0.07500 0.07585 -2.39527 D110 1.41490 -0.00032 0.00000 0.02031 0.02102 1.43592 D111 1.38170 -0.00068 0.00000 0.00294 0.00270 1.38440 D112 -0.23883 0.00020 0.00000 0.01637 0.01575 -0.22308 D113 -2.63599 -0.00164 0.00000 -0.03831 -0.03909 -2.67508 D114 -2.37756 0.00164 0.00000 0.06390 0.06460 -2.31296 D115 2.28510 0.00252 0.00000 0.07733 0.07765 2.36275 D116 -0.11206 0.00068 0.00000 0.02265 0.02281 -0.08925 D117 2.22933 0.00038 0.00000 0.02397 0.02408 2.25341 D118 -0.86633 0.00043 0.00000 0.01743 0.01762 -0.84871 D119 1.22813 0.00023 0.00000 0.01073 0.01073 1.23886 D120 -1.86752 0.00028 0.00000 0.00419 0.00427 -1.86326 D121 1.04635 0.00105 0.00000 0.03964 0.03980 1.08615 D122 -2.04931 0.00110 0.00000 0.03310 0.03334 -2.01597 D123 0.52045 0.00104 0.00000 0.03802 0.03846 0.55891 D124 -2.57520 0.00109 0.00000 0.03148 0.03200 -2.54321 D125 0.92855 -0.00050 0.00000 -0.01024 -0.01007 0.91848 D126 -2.16710 -0.00045 0.00000 -0.01678 -0.01654 -2.18364 D127 -0.67021 0.00242 0.00000 0.08249 0.08235 -0.58787 D128 2.51732 0.00247 0.00000 0.07595 0.07588 2.59320 D129 3.09325 -0.00017 0.00000 0.01076 0.01035 3.10361 D130 -0.00240 -0.00011 0.00000 0.00422 0.00389 0.00149 D131 -0.95685 -0.00066 0.00000 -0.04163 -0.04181 -0.99866 D132 2.17124 -0.00080 0.00000 -0.03824 -0.03855 2.13269 D133 -0.51409 -0.00041 0.00000 -0.03536 -0.03517 -0.54926 D134 2.61401 -0.00055 0.00000 -0.03197 -0.03192 2.58209 D135 -2.93568 -0.00094 0.00000 -0.04605 -0.04587 -2.98155 D136 0.19241 -0.00108 0.00000 -0.04267 -0.04262 0.14980 D137 0.87838 -0.00247 0.00000 -0.09191 -0.09236 0.78601 D138 -2.27671 -0.00261 0.00000 -0.08852 -0.08911 -2.36582 D139 0.12459 -0.00053 0.00000 -0.03128 -0.03094 0.09365 D140 -2.98105 -0.00052 0.00000 -0.03649 -0.03607 -3.01712 D141 -0.19520 0.00099 0.00000 0.04568 0.04544 -0.14976 D142 2.93569 0.00089 0.00000 0.04836 0.04802 2.98372 Item Value Threshold Converged? Maximum Force 0.004085 0.000450 NO RMS Force 0.001049 0.000300 NO Maximum Displacement 0.160748 0.001800 NO RMS Displacement 0.034877 0.001200 NO Predicted change in Energy=-7.332848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.067245 -0.414146 -0.238022 2 6 0 -1.599906 -0.700066 -0.281638 3 6 0 -2.241113 1.943127 -0.185045 4 6 0 -3.417762 1.047335 0.006715 5 1 0 -3.436776 -0.681999 -1.271419 6 1 0 -3.600393 -1.081461 0.483779 7 1 0 -4.217067 1.356181 -0.723040 8 1 0 -3.855724 1.186945 1.029156 9 6 0 -0.822452 0.188811 -1.027339 10 1 0 0.102864 -0.136465 -1.524983 11 6 0 -1.184488 1.541300 -0.999170 12 1 0 -0.559280 2.289449 -1.509879 13 1 0 -2.407835 3.022496 -0.028853 14 1 0 -1.333081 -1.762818 -0.159383 15 6 0 -1.418536 1.325581 1.787711 16 1 0 -2.316646 1.365095 2.411274 17 6 0 -0.729248 0.123104 1.538798 18 1 0 -0.891206 -0.813161 2.082393 19 6 0 -0.425212 2.425842 1.795390 20 6 0 0.692821 0.510168 1.265506 21 8 0 -0.472375 3.638530 1.925500 22 8 0 1.681437 -0.080567 0.861709 23 8 0 0.855087 1.878310 1.549055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495572 0.000000 3 C 2.498406 2.721570 0.000000 4 C 1.522723 2.537944 1.491214 0.000000 5 H 1.129694 2.086644 3.082386 2.150485 0.000000 6 H 1.118282 2.175609 3.382765 2.189228 1.807502 7 H 2.165962 3.357457 2.130337 1.125529 2.250278 8 H 2.188820 3.219892 2.157096 1.121020 2.993512 9 C 2.454724 1.396641 2.408253 2.922664 2.766328 10 H 3.432632 2.182425 3.407985 4.017747 3.590397 11 C 2.819199 2.389800 1.393097 2.498663 3.176472 12 H 3.900888 3.395391 2.168799 3.466097 4.143229 13 H 3.505578 3.817606 1.103281 2.218666 4.040541 14 H 2.198278 1.102535 3.815653 3.502919 2.613489 15 C 3.138229 2.901438 2.224806 2.691891 4.178749 16 H 3.278394 3.468484 2.660958 2.663707 4.359761 17 C 2.985290 2.179367 2.927431 3.229488 3.984497 18 H 3.206039 2.470564 3.815841 3.762097 4.212503 19 C 4.379570 3.932589 2.729951 3.749000 5.304104 20 C 4.153678 3.019091 3.572874 4.332435 4.991074 21 O 5.276207 4.996619 3.233763 4.367074 6.137991 22 O 4.885761 3.529622 4.536235 5.291976 5.577460 23 O 4.881976 4.003305 3.549332 4.618071 5.738497 6 7 8 9 10 6 H 0.000000 7 H 2.789050 0.000000 8 H 2.346976 1.797053 0.000000 9 C 3.407936 3.602604 3.798181 0.000000 10 H 4.317668 4.640356 4.893410 1.099847 0.000000 11 C 3.861944 3.050745 3.372710 1.400389 2.179140 12 H 4.958435 3.856100 4.304504 2.171355 2.514701 13 H 4.304352 2.555742 2.566127 3.397084 4.303609 14 H 2.453285 4.285235 4.059243 2.196120 2.563557 15 C 3.500656 3.759865 2.556269 3.093876 3.927618 16 H 3.368810 3.665461 2.076235 3.929417 4.858275 17 C 3.287479 4.336043 3.341609 2.568669 3.185363 18 H 3.157094 4.861877 3.728016 3.267890 3.802532 19 C 4.909509 4.675984 3.726982 3.623521 4.227193 20 C 4.645004 5.364424 4.604687 2.767030 2.924553 21 O 5.843062 5.123143 4.273260 4.554380 5.146584 22 O 5.389095 6.274394 5.682849 3.148099 2.862048 23 O 5.454023 5.582274 4.789575 3.508041 3.751649 11 12 13 14 15 11 C 0.000000 12 H 1.100653 0.000000 13 H 2.152216 2.479507 0.000000 14 H 3.412407 4.340907 4.906257 0.000000 15 C 2.804999 3.541393 2.675470 3.651942 0.000000 16 H 3.597771 4.395248 2.951188 4.166475 1.094072 17 C 2.942755 3.743845 3.698873 2.608665 1.408200 18 H 3.889156 4.758233 4.633550 2.474400 2.222415 19 C 3.027950 3.310798 2.759466 4.710652 1.482339 20 C 3.117095 3.526522 4.195380 3.361704 2.322805 21 O 3.668675 3.691802 2.818687 5.853385 2.502787 22 O 3.782440 4.032644 5.210014 3.599988 3.527685 23 O 3.281295 3.395078 3.800739 4.578717 2.351984 16 17 18 19 20 16 H 0.000000 17 C 2.196268 0.000000 18 H 2.623898 1.094677 0.000000 19 C 2.254333 2.336853 3.284915 0.000000 20 C 3.331752 1.498928 2.219830 2.280478 0.000000 21 O 2.967460 3.545948 4.474102 1.220559 3.402928 22 O 4.525014 2.512236 2.940281 3.404676 1.220403 23 O 3.326665 2.364523 3.252384 1.414086 1.406606 21 22 23 21 O 0.000000 22 O 4.427442 0.000000 23 O 2.236570 2.234389 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.605038 0.301175 -0.551558 2 6 0 -1.560221 1.302836 -0.175034 3 6 0 -1.058301 -1.235674 0.668167 4 6 0 -2.232551 -1.143395 -0.246348 5 1 0 -3.493366 0.565029 0.094556 6 1 0 -2.928251 0.416436 -1.615891 7 1 0 -3.107055 -1.646178 0.252920 8 1 0 -2.040447 -1.714342 -1.191760 9 6 0 -0.972556 1.135408 1.080841 10 1 0 -0.592194 1.992761 1.655240 11 6 0 -0.752993 -0.176204 1.519655 12 1 0 -0.225546 -0.358438 2.468352 13 1 0 -0.721481 -2.249596 0.943385 14 1 0 -1.677583 2.291898 -0.647861 15 6 0 0.317946 -0.745149 -1.009656 16 1 0 -0.084875 -1.380413 -1.804117 17 6 0 0.308414 0.660468 -1.094385 18 1 0 0.097400 1.229389 -2.005494 19 6 0 1.516430 -1.145817 -0.234783 20 6 0 1.453188 1.133730 -0.250406 21 8 0 1.984876 -2.202624 0.156985 22 8 0 1.831927 2.222171 0.151137 23 8 0 2.219134 0.021601 0.143343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708999 0.8523922 0.6434272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9488886857 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.378258148900E-01 A.U. after 15 cycles Convg = 0.4754D-08 -V/T = 0.9992 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=3.80D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.25D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.13D-03 Max=9.14D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.30D-03 Max=4.33D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.92D-04 Max=5.23D-03 LinEq1: Iter= 5 NonCon= 72 RMS=9.03D-05 Max=1.03D-03 LinEq1: Iter= 6 NonCon= 72 RMS=2.02D-05 Max=3.96D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.90D-06 Max=1.16D-04 LinEq1: Iter= 8 NonCon= 54 RMS=1.12D-06 Max=1.17D-05 LinEq1: Iter= 9 NonCon= 15 RMS=2.03D-07 Max=2.72D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.92D-08 Max=3.32D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596038 0.000359138 0.002173072 2 6 -0.000067976 0.002335945 -0.003400153 3 6 -0.002687280 -0.001503710 -0.002272639 4 6 0.003531394 -0.001441158 0.000959247 5 1 -0.001972449 -0.002242577 0.001122996 6 1 0.001301752 0.001026459 0.002138515 7 1 0.000104728 0.000273632 -0.000216682 8 1 -0.001037052 -0.000312455 -0.000096073 9 6 -0.001705651 0.000559603 -0.000982309 10 1 0.001146031 0.000405980 0.001629642 11 6 -0.000213704 0.000653620 -0.000555791 12 1 0.001389224 0.000125338 0.001715526 13 1 -0.000067989 -0.001083121 0.004022542 14 1 0.003727621 0.002805472 0.001366834 15 6 0.003311533 -0.001257595 0.004510865 16 1 -0.002638042 0.005186152 -0.006390739 17 6 -0.000235002 -0.001401020 0.006562520 18 1 -0.005003700 -0.003263118 -0.006676928 19 6 0.000428801 -0.000477479 -0.004580678 20 6 -0.000236591 -0.000733184 -0.002151279 21 8 0.000442194 -0.000369351 0.002400577 22 8 0.000633378 -0.000448832 0.002574194 23 8 -0.000747257 0.000802260 -0.003853258 ------------------------------------------------------------------- Cartesian Forces: Max 0.006676928 RMS 0.002452680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002375831 RMS 0.000684396 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03414 0.00064 0.00175 0.00337 0.00459 Eigenvalues --- 0.00617 0.00681 0.00808 0.00854 0.00903 Eigenvalues --- 0.01038 0.01246 0.01280 0.01493 0.01566 Eigenvalues --- 0.01735 0.01743 0.01974 0.02022 0.02039 Eigenvalues --- 0.02613 0.02715 0.02894 0.02921 0.03488 Eigenvalues --- 0.04425 0.04793 0.05308 0.05700 0.06354 Eigenvalues --- 0.06371 0.06884 0.08085 0.10829 0.10995 Eigenvalues --- 0.11175 0.12050 0.13303 0.15877 0.20601 Eigenvalues --- 0.23451 0.24185 0.25430 0.25908 0.27997 Eigenvalues --- 0.28680 0.29280 0.31587 0.33100 0.33389 Eigenvalues --- 0.34360 0.35070 0.35761 0.36005 0.37682 Eigenvalues --- 0.38052 0.38972 0.46922 0.49774 0.57490 Eigenvalues --- 0.60350 1.17332 1.18134 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R7 R22 1 -0.38520 -0.33530 -0.25861 -0.21897 -0.21454 R14 R9 R17 D115 D138 1 -0.19529 -0.14862 -0.14832 -0.13236 0.12322 RFO step: Lambda0=1.240823109D-05 Lambda=-7.92199670D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.04097852 RMS(Int)= 0.00140336 Iteration 2 RMS(Cart)= 0.00118551 RMS(Int)= 0.00066212 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00066212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82622 0.00003 0.00000 -0.00451 -0.00446 2.82176 R2 2.87753 -0.00026 0.00000 -0.00104 -0.00048 2.87705 R3 2.13481 0.00015 0.00000 -0.00095 -0.00095 2.13386 R4 2.11325 0.00015 0.00000 0.00188 0.00188 2.11512 R5 2.63927 0.00003 0.00000 -0.00039 -0.00009 2.63918 R6 2.08349 0.00001 0.00000 -0.00043 0.00051 2.08400 R7 5.48292 -0.00051 0.00000 -0.01599 -0.01848 5.46444 R8 4.11841 -0.00122 0.00000 -0.05184 -0.05219 4.06621 R9 4.66869 -0.00238 0.00000 -0.10101 -0.10086 4.56783 R10 2.81799 -0.00010 0.00000 -0.00301 -0.00202 2.81597 R11 2.63257 -0.00006 0.00000 -0.00147 -0.00134 2.63123 R12 2.08490 0.00002 0.00000 -0.00092 -0.00016 2.08474 R13 4.20427 -0.00031 0.00000 -0.01367 -0.01354 4.19074 R14 5.02848 -0.00207 0.00000 -0.12335 -0.12399 4.90450 R15 2.12694 0.00014 0.00000 0.00096 0.00096 2.12790 R16 2.11842 -0.00001 0.00000 0.00116 0.00174 2.12016 R17 5.08694 -0.00115 0.00000 -0.01903 -0.01975 5.06718 R18 4.83065 -0.00065 0.00000 0.01149 0.01109 4.84174 R19 2.07841 0.00011 0.00000 0.00074 0.00074 2.07915 R20 2.64635 -0.00001 0.00000 -0.00172 -0.00127 2.64508 R21 2.07993 0.00008 0.00000 0.00041 0.00041 2.08035 R22 5.05590 -0.00123 0.00000 -0.06065 -0.06019 4.99571 R23 4.92966 -0.00224 0.00000 -0.09827 -0.09802 4.83164 R24 2.06750 -0.00013 0.00000 -0.00367 -0.00274 2.06475 R25 2.66111 -0.00010 0.00000 -0.00093 -0.00030 2.66081 R26 2.80121 0.00002 0.00000 0.00084 0.00103 2.80224 R27 2.06864 -0.00001 0.00000 -0.00146 -0.00008 2.06856 R28 2.83256 0.00005 0.00000 -0.00280 -0.00321 2.82935 R29 2.30652 -0.00013 0.00000 0.00029 0.00029 2.30681 R30 2.67223 -0.00011 0.00000 -0.00173 -0.00126 2.67097 R31 2.30623 -0.00012 0.00000 0.00033 0.00033 2.30655 R32 2.65810 -0.00006 0.00000 -0.00089 -0.00077 2.65733 A1 1.99766 -0.00004 0.00000 -0.00296 -0.00371 1.99395 A2 1.82237 0.00020 0.00000 0.01215 0.01225 1.83462 A3 1.95250 -0.00010 0.00000 -0.00793 -0.00759 1.94490 A4 1.87475 0.00000 0.00000 0.00611 0.00688 1.88163 A5 1.93826 0.00009 0.00000 -0.00247 -0.00286 1.93539 A6 1.86816 -0.00016 0.00000 -0.00328 -0.00337 1.86478 A7 2.02645 0.00048 0.00000 0.02003 0.02016 2.04661 A8 2.00258 0.00028 0.00000 0.00795 0.00732 2.00989 A9 1.47772 -0.00039 0.00000 -0.01471 -0.01464 1.46308 A10 1.87066 -0.00070 0.00000 -0.04190 -0.04264 1.82802 A11 1.83619 -0.00105 0.00000 -0.07665 -0.07744 1.75875 A12 2.13881 -0.00005 0.00000 -0.00768 -0.00783 2.13098 A13 1.47231 -0.00034 0.00000 -0.00320 -0.00266 1.46966 A14 1.55401 -0.00008 0.00000 0.03002 0.02989 1.58390 A15 1.96097 0.00026 0.00000 0.05190 0.05176 2.01273 A16 2.18799 -0.00051 0.00000 -0.01480 -0.01574 2.17224 A17 1.34934 -0.00072 0.00000 -0.02340 -0.02203 1.32730 A18 0.83870 0.00022 0.00000 0.00934 0.00992 0.84862 A19 2.09480 0.00027 0.00000 0.00530 0.00529 2.10010 A20 2.03784 0.00002 0.00000 0.00150 0.00142 2.03927 A21 1.28871 -0.00023 0.00000 0.00643 0.00699 1.29570 A22 2.07093 0.00029 0.00000 0.00947 0.00887 2.07979 A23 1.72916 -0.00045 0.00000 -0.00831 -0.00813 1.72102 A24 2.12831 -0.00009 0.00000 0.01519 0.01418 2.14249 A25 1.64095 -0.00101 0.00000 -0.05731 -0.05710 1.58386 A26 1.95439 0.00028 0.00000 0.00942 0.00903 1.96342 A27 1.89930 0.00000 0.00000 0.00209 0.00268 1.90198 A28 1.93483 -0.00011 0.00000 -0.00485 -0.00507 1.92977 A29 1.60539 -0.00013 0.00000 -0.01497 -0.01561 1.58977 A30 1.88824 -0.00022 0.00000 -0.00055 -0.00029 1.88795 A31 1.92916 0.00013 0.00000 -0.00210 -0.00202 1.92714 A32 1.85431 -0.00010 0.00000 -0.00459 -0.00493 1.84938 A33 2.75988 0.00013 0.00000 0.01163 0.01174 2.77162 A34 2.11962 -0.00009 0.00000 -0.00411 -0.00422 2.11540 A35 2.04881 0.00011 0.00000 0.00305 0.00287 2.05168 A36 2.10858 -0.00008 0.00000 -0.00220 -0.00239 2.10619 A37 2.07878 -0.00002 0.00000 -0.00288 -0.00324 2.07554 A38 2.10127 0.00000 0.00000 0.00055 0.00061 2.10188 A39 2.09474 -0.00005 0.00000 -0.00032 -0.00029 2.09444 A40 1.09084 0.00016 0.00000 0.00310 0.00343 1.09427 A41 0.93916 0.00010 0.00000 0.00136 0.00156 0.94072 A42 1.25655 0.00022 0.00000 0.00716 0.00738 1.26393 A43 1.50619 0.00032 0.00000 0.01082 0.01118 1.51737 A44 1.96102 0.00036 0.00000 0.02994 0.02836 1.98938 A45 2.16976 -0.00085 0.00000 -0.04574 -0.04514 2.12462 A46 0.92657 0.00014 0.00000 -0.00169 -0.00131 0.92526 A47 1.83513 0.00006 0.00000 0.00966 0.00856 1.84369 A48 1.61714 -0.00046 0.00000 0.00118 0.00209 1.61922 A49 0.85227 0.00020 0.00000 0.00674 0.00710 0.85936 A50 1.33991 -0.00065 0.00000 -0.03411 -0.03305 1.30686 A51 1.72978 -0.00032 0.00000 -0.02336 -0.02362 1.70617 A52 2.18686 -0.00020 0.00000 0.01163 0.01176 2.19862 A53 1.02439 0.00008 0.00000 -0.00335 -0.00298 1.02140 A54 0.91277 -0.00076 0.00000 -0.03659 -0.03454 0.87823 A55 1.94756 -0.00036 0.00000 -0.03251 -0.03219 1.91537 A56 2.31949 0.00015 0.00000 0.02974 0.02982 2.34931 A57 1.63137 -0.00139 0.00000 -0.08789 -0.08738 1.54398 A58 2.21752 0.00034 0.00000 0.02696 0.02518 2.24269 A59 1.34953 -0.00024 0.00000 0.01516 0.01657 1.36609 A60 2.13340 0.00068 0.00000 0.03208 0.03192 2.16532 A61 2.11802 0.00017 0.00000 0.00212 0.00151 2.11953 A62 1.88255 -0.00005 0.00000 -0.00159 -0.00241 1.88014 A63 1.90102 -0.00074 0.00000 -0.03880 -0.03750 1.86352 A64 2.23839 0.00070 0.00000 0.03928 0.03759 2.27598 A65 1.23522 -0.00076 0.00000 -0.02386 -0.02250 1.21272 A66 1.86251 -0.00099 0.00000 -0.06309 -0.06235 1.80017 A67 2.17748 0.00025 0.00000 0.01051 0.01012 2.18760 A68 1.85054 0.00011 0.00000 0.00386 0.00430 1.85484 A69 2.03954 0.00038 0.00000 0.02085 0.01959 2.05912 A70 2.36331 0.00018 0.00000 -0.00160 -0.00158 2.36172 A71 1.89485 0.00002 0.00000 0.00208 0.00201 1.89685 A72 2.02445 -0.00020 0.00000 -0.00009 -0.00010 2.02435 A73 2.35162 0.00019 0.00000 -0.00206 -0.00161 2.35001 A74 1.90060 -0.00006 0.00000 0.00269 0.00178 1.90238 A75 2.03092 -0.00013 0.00000 -0.00058 -0.00013 2.03079 A76 1.88313 0.00011 0.00000 0.00200 0.00173 1.88486 D1 -0.78350 0.00115 0.00000 0.05098 0.05091 -0.73260 D2 2.84148 -0.00022 0.00000 0.01415 0.01299 2.85447 D3 0.63094 0.00049 0.00000 0.03641 0.03646 0.66740 D4 0.91963 0.00086 0.00000 0.07138 0.06995 0.98957 D5 1.39640 0.00098 0.00000 0.07166 0.07010 1.46650 D6 1.26122 0.00126 0.00000 0.06467 0.06526 1.32648 D7 -1.39698 -0.00011 0.00000 0.02785 0.02735 -1.36964 D8 2.67566 0.00059 0.00000 0.05011 0.05082 2.72648 D9 2.96435 0.00097 0.00000 0.08508 0.08430 3.04865 D10 -2.84207 0.00109 0.00000 0.08536 0.08446 -2.75761 D11 -3.00763 0.00114 0.00000 0.06392 0.06456 -2.94307 D12 0.61736 -0.00023 0.00000 0.02710 0.02664 0.64400 D13 -1.59318 0.00047 0.00000 0.04936 0.05011 -1.54307 D14 -1.30450 0.00085 0.00000 0.08433 0.08360 -1.22090 D15 -0.82773 0.00097 0.00000 0.08461 0.08375 -0.74398 D16 0.24932 -0.00050 0.00000 -0.04861 -0.04874 0.20059 D17 2.33587 -0.00060 0.00000 -0.04208 -0.04164 2.29422 D18 -1.91408 -0.00078 0.00000 -0.04916 -0.04892 -1.96300 D19 -0.68600 -0.00062 0.00000 -0.03993 -0.03978 -0.72578 D20 -1.76516 -0.00073 0.00000 -0.06593 -0.06630 -1.83146 D21 0.32139 -0.00082 0.00000 -0.05939 -0.05921 0.26218 D22 2.35462 -0.00101 0.00000 -0.06648 -0.06648 2.28814 D23 -2.70049 -0.00085 0.00000 -0.05724 -0.05735 -2.75783 D24 2.48070 -0.00058 0.00000 -0.06424 -0.06472 2.41598 D25 -1.71594 -0.00068 0.00000 -0.05770 -0.05763 -1.77357 D26 0.31730 -0.00087 0.00000 -0.06479 -0.06490 0.25240 D27 1.54538 -0.00070 0.00000 -0.05555 -0.05577 1.48961 D28 -2.62361 -0.00141 0.00000 -0.04558 -0.04595 -2.66956 D29 0.63626 -0.00079 0.00000 -0.01431 -0.01437 0.62189 D30 -0.00650 0.00019 0.00000 -0.00004 0.00011 -0.00638 D31 -3.02981 0.00081 0.00000 0.03123 0.03169 -2.99812 D32 2.24180 -0.00071 0.00000 -0.02384 -0.02422 2.21758 D33 -0.78151 -0.00009 0.00000 0.00742 0.00735 -0.77416 D34 1.76224 -0.00065 0.00000 -0.01684 -0.01673 1.74550 D35 -1.26108 -0.00003 0.00000 0.01443 0.01484 -1.24623 D36 1.54501 -0.00057 0.00000 0.00032 0.00133 1.54634 D37 -1.47830 0.00004 0.00000 0.03159 0.03290 -1.44540 D38 -1.05856 -0.00039 0.00000 -0.02249 -0.02292 -1.08148 D39 -0.38587 -0.00030 0.00000 -0.02176 -0.02192 -0.40779 D40 -0.06147 -0.00033 0.00000 -0.02749 -0.02758 -0.08905 D41 -1.07780 -0.00033 0.00000 -0.02113 -0.02157 -1.09936 D42 0.53199 -0.00172 0.00000 -0.11330 -0.11376 0.41823 D43 -2.33293 -0.00052 0.00000 -0.06132 -0.06133 -2.39426 D44 0.98274 0.00022 0.00000 0.00070 0.00048 0.98323 D45 1.65544 0.00030 0.00000 0.00143 0.00148 1.65692 D46 1.97983 0.00027 0.00000 -0.00430 -0.00418 1.97565 D47 0.96351 0.00028 0.00000 0.00206 0.00183 0.96534 D48 2.57329 -0.00111 0.00000 -0.09010 -0.09036 2.48294 D49 -0.29163 0.00008 0.00000 -0.03813 -0.03793 -0.32956 D50 -3.09517 -0.00032 0.00000 -0.01771 -0.01761 -3.11277 D51 -2.42247 -0.00024 0.00000 -0.01698 -0.01661 -2.43908 D52 -2.09808 -0.00027 0.00000 -0.02271 -0.02227 -2.12035 D53 -3.11440 -0.00026 0.00000 -0.01636 -0.01626 -3.13066 D54 -1.50462 -0.00165 0.00000 -0.10852 -0.10845 -1.61306 D55 1.91365 -0.00046 0.00000 -0.05654 -0.05602 1.85763 D56 -3.08280 0.00084 0.00000 0.07831 0.07753 -3.00527 D57 -2.41011 0.00093 0.00000 0.07904 0.07853 -2.33158 D58 -2.08572 0.00090 0.00000 0.07331 0.07287 -2.01284 D59 -3.10204 0.00090 0.00000 0.07967 0.07888 -3.02316 D60 -1.49225 -0.00049 0.00000 -0.01249 -0.01331 -1.50556 D61 1.92601 0.00071 0.00000 0.03949 0.03912 1.96513 D62 -2.63668 -0.00093 0.00000 -0.08495 -0.08316 -2.71983 D63 -0.59297 -0.00054 0.00000 -0.05947 -0.05868 -0.65165 D64 0.42152 -0.00044 0.00000 0.01660 0.01698 0.43850 D65 -1.67150 -0.00047 0.00000 0.00861 0.00826 -1.66324 D66 2.58810 -0.00030 0.00000 0.01558 0.01544 2.60354 D67 3.13971 0.00108 0.00000 0.05987 0.06061 -3.08287 D68 1.04668 0.00106 0.00000 0.05188 0.05190 1.09858 D69 -0.97690 0.00123 0.00000 0.05885 0.05907 -0.91783 D70 -1.63713 -0.00022 0.00000 -0.00405 -0.00292 -1.64005 D71 2.55303 -0.00024 0.00000 -0.01204 -0.01163 2.54140 D72 0.52945 -0.00007 0.00000 -0.00507 -0.00446 0.52499 D73 -0.61709 0.00086 0.00000 0.01901 0.01883 -0.59827 D74 2.66339 0.00140 0.00000 0.04084 0.04102 2.70441 D75 2.95582 -0.00063 0.00000 -0.02314 -0.02401 2.93181 D76 -0.04688 -0.00009 0.00000 -0.00132 -0.00182 -0.04870 D77 1.05902 0.00022 0.00000 0.01221 0.01137 1.07039 D78 -1.94368 0.00076 0.00000 0.03404 0.03356 -1.91013 D79 0.93515 0.00067 0.00000 0.03927 0.03952 0.97467 D80 -2.06756 0.00121 0.00000 0.06110 0.06171 -2.00584 D81 -0.96613 -0.00019 0.00000 -0.00574 -0.00571 -0.97184 D82 -2.49208 -0.00030 0.00000 -0.01391 -0.01376 -2.50584 D83 -0.64436 -0.00079 0.00000 -0.06155 -0.06031 -0.70467 D84 1.26343 -0.00097 0.00000 -0.06146 -0.06093 1.20250 D85 0.37715 0.00032 0.00000 0.01998 0.01998 0.39713 D86 2.51069 0.00052 0.00000 0.02942 0.02928 2.53997 D87 -1.90938 -0.00092 0.00000 -0.06547 -0.06547 -1.97485 D88 0.20504 -0.00019 0.00000 -0.02988 -0.02821 0.17683 D89 2.29267 -0.00067 0.00000 -0.04637 -0.04611 2.24656 D90 -2.45610 0.00036 0.00000 0.03467 0.03441 -2.42170 D91 -0.32256 0.00056 0.00000 0.04411 0.04371 -0.27886 D92 1.54055 -0.00088 0.00000 -0.05078 -0.05104 1.48951 D93 -2.62821 -0.00015 0.00000 -0.01519 -0.01378 -2.64200 D94 -0.54058 -0.00062 0.00000 -0.03168 -0.03168 -0.57226 D95 0.05946 -0.00012 0.00000 -0.01525 -0.01517 0.04429 D96 3.06269 -0.00065 0.00000 -0.03692 -0.03719 3.02551 D97 -2.96464 0.00049 0.00000 0.01595 0.01637 -2.94828 D98 0.03859 -0.00004 0.00000 -0.00572 -0.00565 0.03294 D99 -0.60408 0.00072 0.00000 0.08704 0.08841 -0.51567 D100 -2.21156 0.00112 0.00000 0.08501 0.08573 -2.12583 D101 1.61963 -0.00004 0.00000 0.02883 0.02932 1.64895 D102 -0.01264 0.00077 0.00000 0.08204 0.08294 0.07031 D103 -1.62012 0.00117 0.00000 0.08000 0.08026 -1.53986 D104 2.21107 0.00000 0.00000 0.02382 0.02385 2.23492 D105 0.36988 0.00086 0.00000 0.08617 0.08685 0.45674 D106 -1.23760 0.00127 0.00000 0.08413 0.08417 -1.15343 D107 2.59359 0.00010 0.00000 0.02795 0.02776 2.62135 D108 -0.78779 0.00097 0.00000 0.10882 0.11094 -0.67685 D109 -2.39527 0.00137 0.00000 0.10679 0.10825 -2.28702 D110 1.43592 0.00021 0.00000 0.05061 0.05184 1.48776 D111 1.38440 -0.00016 0.00000 0.02905 0.02900 1.41340 D112 -0.22308 0.00024 0.00000 0.02702 0.02632 -0.19676 D113 -2.67508 -0.00093 0.00000 -0.02916 -0.03009 -2.70517 D114 -2.31296 0.00121 0.00000 0.08274 0.08379 -2.22917 D115 2.36275 0.00162 0.00000 0.08071 0.08110 2.44385 D116 -0.08925 0.00045 0.00000 0.02453 0.02470 -0.06455 D117 2.25341 0.00035 0.00000 0.03200 0.03163 2.28504 D118 -0.84871 0.00028 0.00000 0.01866 0.01849 -0.83022 D119 1.23886 0.00019 0.00000 0.01024 0.01054 1.24941 D120 -1.86326 0.00012 0.00000 -0.00310 -0.00260 -1.86585 D121 1.08615 0.00073 0.00000 0.04699 0.04746 1.13361 D122 -2.01597 0.00065 0.00000 0.03366 0.03431 -1.98166 D123 0.55891 0.00076 0.00000 0.04348 0.04403 0.60295 D124 -2.54321 0.00069 0.00000 0.03014 0.03089 -2.51231 D125 0.91848 -0.00022 0.00000 -0.01133 -0.01051 0.90797 D126 -2.18364 -0.00029 0.00000 -0.02467 -0.02365 -2.20730 D127 -0.58787 0.00165 0.00000 0.08527 0.08473 -0.50313 D128 2.59320 0.00157 0.00000 0.07193 0.07159 2.66479 D129 3.10361 0.00009 0.00000 0.02067 0.02000 3.12361 D130 0.00149 0.00001 0.00000 0.00733 0.00686 0.00834 D131 -0.99866 -0.00067 0.00000 -0.05384 -0.05411 -1.05277 D132 2.13269 -0.00068 0.00000 -0.04669 -0.04713 2.08556 D133 -0.54926 -0.00054 0.00000 -0.05149 -0.05156 -0.60082 D134 2.58209 -0.00055 0.00000 -0.04434 -0.04458 2.53751 D135 -2.98155 -0.00077 0.00000 -0.05611 -0.05577 -3.03732 D136 0.14980 -0.00078 0.00000 -0.04896 -0.04878 0.10101 D137 0.78601 -0.00178 0.00000 -0.10300 -0.10348 0.68253 D138 -2.36582 -0.00179 0.00000 -0.09585 -0.09650 -2.46232 D139 0.09365 -0.00050 0.00000 -0.03849 -0.03788 0.05576 D140 -3.01712 -0.00057 0.00000 -0.04886 -0.04811 -3.06523 D141 -0.14976 0.00080 0.00000 0.05400 0.05351 -0.09625 D142 2.98372 0.00079 0.00000 0.05966 0.05904 3.04276 Item Value Threshold Converged? Maximum Force 0.002376 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.203694 0.001800 NO RMS Displacement 0.040928 0.001200 NO Predicted change in Energy=-5.724732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.038347 -0.426881 -0.211641 2 6 0 -1.567853 -0.670679 -0.300475 3 6 0 -2.265193 1.955565 -0.185367 4 6 0 -3.418300 1.031279 0.005886 5 1 0 -3.450695 -0.745478 -1.213405 6 1 0 -3.515909 -1.083020 0.559199 7 1 0 -4.221217 1.314301 -0.731123 8 1 0 -3.869352 1.173507 1.023271 9 6 0 -0.811783 0.241093 -1.040412 10 1 0 0.131199 -0.058343 -1.521713 11 6 0 -1.195361 1.586512 -0.996543 12 1 0 -0.566626 2.354016 -1.473562 13 1 0 -2.446831 3.025855 0.010910 14 1 0 -1.258289 -1.721436 -0.172947 15 6 0 -1.424891 1.340290 1.772506 16 1 0 -2.342275 1.441247 2.357341 17 6 0 -0.770583 0.115998 1.536782 18 1 0 -0.993941 -0.828901 2.042258 19 6 0 -0.399793 2.411566 1.750503 20 6 0 0.665255 0.450971 1.276279 21 8 0 -0.410286 3.625625 1.877353 22 8 0 1.646337 -0.188357 0.931982 23 8 0 0.860600 1.826860 1.491132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493211 0.000000 3 C 2.504896 2.719686 0.000000 4 C 1.522469 2.532720 1.490147 0.000000 5 H 1.129188 2.093830 3.123766 2.155130 0.000000 6 H 1.119276 2.168867 3.369223 2.187679 1.805633 7 H 2.168124 3.341548 2.129577 1.126037 2.251442 8 H 2.185593 3.232680 2.155399 1.121939 2.976658 9 C 2.467922 1.396594 2.404770 2.917716 2.822606 10 H 3.449366 2.180173 3.403578 4.014944 3.660214 11 C 2.840144 2.391269 1.392389 2.500921 3.251421 12 H 3.928770 3.395197 2.168719 3.474255 4.241745 13 H 3.510101 3.812339 1.103195 2.218583 4.090189 14 H 2.201357 1.102807 3.812394 3.503579 2.615662 15 C 3.108532 2.891658 2.217642 2.681439 4.167730 16 H 3.251782 3.481946 2.595348 2.618253 4.331350 17 C 2.914524 2.151747 2.929789 3.192459 3.935564 18 H 3.069410 2.417191 3.785716 3.672139 4.079454 19 C 4.343818 3.882153 2.726765 3.749703 5.297139 20 C 4.086709 2.954831 3.603850 4.315794 4.956920 21 O 5.262452 4.953900 3.237992 4.391033 6.156575 22 O 4.828150 3.476005 4.598363 5.291098 5.558130 23 O 4.814620 3.917262 3.549337 4.598684 5.702517 6 7 8 9 10 6 H 0.000000 7 H 2.812390 0.000000 8 H 2.330707 1.794862 0.000000 9 C 3.409447 3.587713 3.804853 0.000000 10 H 4.322216 4.631707 4.898857 1.100239 0.000000 11 C 3.864152 3.049648 3.376454 1.399718 2.177409 12 H 4.964232 3.871468 4.305319 2.170752 2.511723 13 H 4.280934 2.574583 2.545512 3.396110 4.302029 14 H 2.457735 4.278575 4.077901 2.191662 2.552592 15 C 3.422996 3.753435 2.562139 3.081662 3.902495 16 H 3.314009 3.617340 2.045334 3.915036 4.838792 17 C 3.151211 4.299559 3.314271 2.580556 3.193429 18 H 2.936727 4.764480 3.649104 3.268168 3.815965 19 C 4.831306 4.686763 3.754929 3.559480 4.133982 20 C 4.511038 5.352813 4.598774 2.755493 2.893679 21 O 5.792560 5.164258 4.325214 4.486603 5.041674 22 O 5.252445 6.281091 5.682062 3.180742 2.886723 23 O 5.337577 5.570099 4.797730 3.423483 3.628119 11 12 13 14 15 11 C 0.000000 12 H 1.100872 0.000000 13 H 2.157047 2.488011 0.000000 14 H 3.409514 4.333509 4.897265 0.000000 15 C 2.789433 3.507308 2.643617 3.631351 0.000000 16 H 3.547542 4.319942 2.833311 4.192845 1.092620 17 C 2.959828 3.756659 3.688545 2.556793 1.408041 18 H 3.887042 4.761780 4.593083 2.402838 2.227975 19 C 2.976560 3.228892 2.755703 4.638791 1.482883 20 C 3.149137 3.563808 4.232761 3.243398 2.325046 21 O 3.610208 3.587487 2.826809 5.789119 2.502633 22 O 3.865827 4.140955 5.285221 3.465264 3.532094 23 O 3.236243 3.332307 3.816772 4.455250 2.353591 16 17 18 19 20 16 H 0.000000 17 C 2.213554 0.000000 18 H 2.659108 1.094636 0.000000 19 C 2.254552 2.335123 3.307380 0.000000 20 C 3.345830 1.497230 2.231082 2.281041 0.000000 21 O 2.955415 3.544473 4.495625 1.220713 3.405364 22 O 4.538313 2.509963 2.934975 3.408259 1.220576 23 O 3.340273 2.364295 3.285746 1.413417 1.406197 21 22 23 21 O 0.000000 22 O 4.435075 0.000000 23 O 2.236041 2.234084 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560884 0.396974 -0.552617 2 6 0 -1.494511 1.331353 -0.084148 3 6 0 -1.099104 -1.265988 0.618819 4 6 0 -2.262907 -1.073059 -0.291609 5 1 0 -3.478535 0.674573 0.043975 6 1 0 -2.810468 0.568405 -1.630159 7 1 0 -3.164538 -1.550401 0.185009 8 1 0 -2.098930 -1.619548 -1.257637 9 6 0 -0.916230 1.069964 1.159935 10 1 0 -0.482269 1.877830 1.767846 11 6 0 -0.742153 -0.270248 1.524267 12 1 0 -0.192718 -0.523804 2.443913 13 1 0 -0.784228 -2.305624 0.811297 14 1 0 -1.545921 2.349784 -0.504075 15 6 0 0.294953 -0.737098 -1.022771 16 1 0 -0.137847 -1.384672 -1.789028 17 6 0 0.291593 0.669559 -1.085084 18 1 0 0.023111 1.263765 -1.964325 19 6 0 1.485647 -1.151552 -0.242118 20 6 0 1.448539 1.129160 -0.253255 21 8 0 1.956139 -2.217044 0.123263 22 8 0 1.860802 2.217000 0.116134 23 8 0 2.183394 0.006955 0.168685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660934 0.8631682 0.6504898 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8456556308 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.435377771619E-01 A.U. after 15 cycles Convg = 0.5263D-08 -V/T = 0.9991 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=3.96D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.22D-02 Max=2.76D-01 LinEq1: Iter= 2 NonCon= 72 RMS=8.05D-03 Max=7.77D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.09D-03 Max=3.61D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.85D-04 Max=4.85D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.46D-05 Max=9.51D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.83D-05 Max=3.76D-04 LinEq1: Iter= 7 NonCon= 72 RMS=5.34D-06 Max=1.12D-04 LinEq1: Iter= 8 NonCon= 55 RMS=1.08D-06 Max=1.23D-05 LinEq1: Iter= 9 NonCon= 12 RMS=1.51D-07 Max=1.94D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.31D-08 Max=3.51D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=4.67D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243690 -0.000076703 0.000580304 2 6 0.000694682 0.001555592 -0.001880724 3 6 -0.001694342 -0.001456074 -0.000227486 4 6 0.001219473 -0.000662054 -0.000100077 5 1 -0.001344882 -0.001645684 0.001095288 6 1 0.001220777 0.001101832 0.001750401 7 1 0.000433321 0.000042755 -0.000411205 8 1 -0.001022001 -0.000255926 -0.000350578 9 6 -0.001468396 0.000441264 -0.000665185 10 1 0.000374547 0.000185430 0.000599133 11 6 -0.000127130 0.000605010 -0.000305441 12 1 0.000653131 0.000005782 0.000882685 13 1 -0.000397561 -0.001025692 0.002168097 14 1 0.002446468 0.001998190 -0.000507437 15 6 0.003634267 0.000233061 0.001940788 16 1 -0.000952207 0.003297858 -0.003798322 17 6 -0.001287113 -0.001706753 0.006006814 18 1 -0.003398776 -0.001530309 -0.004123794 19 6 0.000661096 -0.000713193 -0.002628902 20 6 -0.000083293 -0.000408670 -0.001048043 21 8 0.000269465 -0.000248781 0.001617753 22 8 0.000354255 -0.000263603 0.001824098 23 8 -0.000429471 0.000526667 -0.002418169 ------------------------------------------------------------------- Cartesian Forces: Max 0.006006814 RMS 0.001635443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001290638 RMS 0.000433307 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03379 0.00061 0.00174 0.00351 0.00461 Eigenvalues --- 0.00644 0.00658 0.00844 0.00888 0.00941 Eigenvalues --- 0.01042 0.01248 0.01286 0.01514 0.01556 Eigenvalues --- 0.01743 0.01752 0.01981 0.02034 0.02062 Eigenvalues --- 0.02610 0.02709 0.02843 0.02891 0.03451 Eigenvalues --- 0.04404 0.04829 0.05372 0.05682 0.06357 Eigenvalues --- 0.06376 0.06898 0.07983 0.10825 0.10936 Eigenvalues --- 0.11140 0.12042 0.13323 0.15964 0.20572 Eigenvalues --- 0.23540 0.24137 0.25572 0.25978 0.28047 Eigenvalues --- 0.28701 0.29754 0.31579 0.33135 0.33558 Eigenvalues --- 0.34426 0.35052 0.35731 0.36010 0.37761 Eigenvalues --- 0.38208 0.38947 0.47130 0.49884 0.57341 Eigenvalues --- 0.60364 1.17308 1.18098 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R7 R22 1 -0.38941 -0.33332 -0.25259 -0.22289 -0.20850 R14 R9 R17 D115 D138 1 -0.18566 -0.14989 -0.14766 -0.13451 0.12495 RFO step: Lambda0=6.804301573D-06 Lambda=-5.18502047D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.984 Iteration 1 RMS(Cart)= 0.04843551 RMS(Int)= 0.00192468 Iteration 2 RMS(Cart)= 0.00168881 RMS(Int)= 0.00095062 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00095061 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82176 0.00001 0.00000 -0.00321 -0.00279 2.81897 R2 2.87705 -0.00030 0.00000 -0.00034 0.00051 2.87756 R3 2.13386 -0.00002 0.00000 -0.00215 -0.00215 2.13170 R4 2.11512 0.00004 0.00000 0.00207 0.00207 2.11720 R5 2.63918 -0.00021 0.00000 -0.00228 -0.00196 2.63722 R6 2.08400 -0.00021 0.00000 -0.00067 0.00051 2.08451 R7 5.46444 -0.00025 0.00000 0.00223 -0.00161 5.46283 R8 4.06621 -0.00037 0.00000 -0.02548 -0.02623 4.03998 R9 4.56783 -0.00110 0.00000 -0.06228 -0.06214 4.50569 R10 2.81597 -0.00025 0.00000 -0.00219 -0.00085 2.81512 R11 2.63123 -0.00016 0.00000 -0.00133 -0.00091 2.63032 R12 2.08474 -0.00015 0.00000 -0.00143 -0.00033 2.08441 R13 4.19074 0.00001 0.00000 -0.01637 -0.01644 4.17429 R14 4.90450 -0.00129 0.00000 -0.12870 -0.12907 4.77543 R15 2.12790 -0.00003 0.00000 -0.00008 -0.00008 2.12782 R16 2.12016 -0.00011 0.00000 0.00109 0.00195 2.12211 R17 5.06718 -0.00027 0.00000 0.00646 0.00522 5.07240 R18 4.84174 -0.00005 0.00000 0.05049 0.04978 4.89152 R19 2.07915 0.00001 0.00000 0.00038 0.00038 2.07953 R20 2.64508 -0.00015 0.00000 -0.00184 -0.00107 2.64401 R21 2.08035 -0.00001 0.00000 0.00009 0.00009 2.08044 R22 4.99571 -0.00065 0.00000 -0.05168 -0.05104 4.94468 R23 4.83164 -0.00101 0.00000 -0.04767 -0.04696 4.78468 R24 2.06475 -0.00024 0.00000 -0.00228 -0.00118 2.06357 R25 2.66081 -0.00029 0.00000 -0.00088 -0.00004 2.66077 R26 2.80224 0.00005 0.00000 0.00234 0.00241 2.80465 R27 2.06856 -0.00027 0.00000 -0.00168 0.00043 2.06899 R28 2.82935 0.00008 0.00000 -0.00380 -0.00428 2.82507 R29 2.30681 -0.00008 0.00000 0.00005 0.00005 2.30686 R30 2.67097 -0.00016 0.00000 -0.00258 -0.00186 2.66911 R31 2.30655 -0.00009 0.00000 0.00004 0.00004 2.30660 R32 2.65733 -0.00004 0.00000 0.00051 0.00090 2.65823 A1 1.99395 -0.00002 0.00000 -0.00287 -0.00380 1.99015 A2 1.83462 0.00016 0.00000 0.01445 0.01459 1.84920 A3 1.94490 -0.00010 0.00000 -0.01126 -0.01091 1.93400 A4 1.88163 0.00002 0.00000 0.00759 0.00860 1.89023 A5 1.93539 -0.00001 0.00000 -0.00525 -0.00585 1.92954 A6 1.86478 -0.00004 0.00000 -0.00057 -0.00066 1.86413 A7 2.04661 0.00020 0.00000 0.01983 0.02008 2.06669 A8 2.00989 0.00013 0.00000 0.00433 0.00400 2.01389 A9 1.46308 -0.00019 0.00000 -0.01524 -0.01528 1.44780 A10 1.82802 -0.00050 0.00000 -0.05429 -0.05541 1.77261 A11 1.75875 -0.00078 0.00000 -0.09850 -0.09901 1.65973 A12 2.13098 -0.00007 0.00000 -0.01188 -0.01179 2.11919 A13 1.46966 -0.00004 0.00000 -0.00473 -0.00385 1.46580 A14 1.58390 0.00024 0.00000 0.03902 0.03877 1.62267 A15 2.01273 0.00039 0.00000 0.06119 0.06014 2.07287 A16 2.17224 -0.00026 0.00000 0.00083 -0.00062 2.17162 A17 1.32730 -0.00021 0.00000 0.00513 0.00707 1.33437 A18 0.84862 0.00001 0.00000 0.00390 0.00491 0.85353 A19 2.10010 0.00008 0.00000 0.00157 0.00175 2.10184 A20 2.03927 0.00002 0.00000 -0.00050 -0.00014 2.03913 A21 1.29570 0.00007 0.00000 0.02445 0.02503 1.32072 A22 2.07979 0.00010 0.00000 0.00588 0.00535 2.08515 A23 1.72102 -0.00015 0.00000 -0.00672 -0.00656 1.71447 A24 2.14249 0.00002 0.00000 0.01602 0.01452 2.15701 A25 1.58386 -0.00059 0.00000 -0.05592 -0.05564 1.52821 A26 1.96342 0.00012 0.00000 0.00900 0.00796 1.97138 A27 1.90198 0.00000 0.00000 0.00321 0.00419 1.90617 A28 1.92977 -0.00008 0.00000 -0.00608 -0.00628 1.92348 A29 1.58977 -0.00013 0.00000 -0.01794 -0.01895 1.57083 A30 1.88795 -0.00005 0.00000 0.00176 0.00231 1.89026 A31 1.92714 0.00003 0.00000 -0.00456 -0.00425 1.92290 A32 1.84938 -0.00003 0.00000 -0.00380 -0.00442 1.84496 A33 2.77162 0.00013 0.00000 0.01076 0.01068 2.78231 A34 2.11540 -0.00001 0.00000 -0.00352 -0.00332 2.11208 A35 2.05168 0.00001 0.00000 0.00355 0.00311 2.05479 A36 2.10619 -0.00004 0.00000 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-3.13066 -0.00014 0.00000 -0.01522 -0.01513 3.13739 D54 -1.61306 -0.00111 0.00000 -0.11645 -0.11669 -1.72976 D55 1.85763 -0.00045 0.00000 -0.07856 -0.07788 1.77975 D56 -3.00527 0.00072 0.00000 0.10258 0.10149 -2.90378 D57 -2.33158 0.00071 0.00000 0.10063 0.09989 -2.23169 D58 -2.01284 0.00064 0.00000 0.09311 0.09246 -1.92038 D59 -3.02316 0.00073 0.00000 0.10446 0.10327 -2.91989 D60 -1.50556 -0.00024 0.00000 0.00323 0.00171 -1.50385 D61 1.96513 0.00042 0.00000 0.04112 0.04053 2.00566 D62 -2.71983 -0.00069 0.00000 -0.10404 -0.10186 -2.82169 D63 -0.65165 -0.00048 0.00000 -0.07990 -0.07916 -0.73081 D64 0.43850 0.00003 0.00000 0.03413 0.03474 0.47324 D65 -1.66324 -0.00002 0.00000 0.02332 0.02287 -1.64037 D66 2.60354 0.00003 0.00000 0.02933 0.02913 2.63267 D67 -3.08287 0.00063 0.00000 0.05514 0.05624 -3.02663 D68 1.09858 0.00059 0.00000 0.04433 0.04436 1.14294 D69 -0.91783 0.00063 0.00000 0.05034 0.05063 -0.86720 D70 -1.64005 -0.00003 0.00000 0.00303 0.00480 -1.63524 D71 2.54140 -0.00007 0.00000 -0.00778 -0.00707 2.53433 D72 0.52499 -0.00003 0.00000 -0.00177 -0.00080 0.52419 D73 -0.59827 0.00028 0.00000 0.01167 0.01127 -0.58700 D74 2.70441 0.00053 0.00000 0.02136 0.02156 2.72596 D75 2.93181 -0.00032 0.00000 -0.00843 -0.00959 2.92223 D76 -0.04870 -0.00007 0.00000 0.00126 0.00070 -0.04800 D77 1.07039 0.00013 0.00000 0.01872 0.01749 1.08788 D78 -1.91013 0.00039 0.00000 0.02841 0.02778 -1.88234 D79 0.97467 0.00043 0.00000 0.05450 0.05465 1.02932 D80 -2.00584 0.00069 0.00000 0.06419 0.06494 -1.94090 D81 -0.97184 -0.00005 0.00000 -0.00699 -0.00685 -0.97869 D82 -2.50584 -0.00014 0.00000 -0.01314 -0.01300 -2.51884 D83 -0.70467 -0.00056 0.00000 -0.07929 -0.07809 -0.78276 D84 1.20250 -0.00057 0.00000 -0.07350 -0.07242 1.13008 D85 0.39713 0.00023 0.00000 0.02243 0.02243 0.41956 D86 2.53997 0.00028 0.00000 0.03330 0.03307 2.57304 D87 -1.97485 -0.00062 0.00000 -0.07448 -0.07427 -2.04911 D88 0.17683 -0.00021 0.00000 -0.04181 -0.03991 0.13691 D89 2.24656 -0.00041 0.00000 -0.05686 -0.05699 2.18957 D90 -2.42170 0.00032 0.00000 0.05920 0.05900 -2.36270 D91 -0.27886 0.00037 0.00000 0.07007 0.06964 -0.20922 D92 1.48951 -0.00053 0.00000 -0.03771 -0.03770 1.45182 D93 -2.64200 -0.00012 0.00000 -0.00504 -0.00334 -2.64534 D94 -0.57226 -0.00032 0.00000 -0.02010 -0.02042 -0.59269 D95 0.04429 -0.00013 0.00000 -0.01758 -0.01740 0.02689 D96 3.02551 -0.00037 0.00000 -0.02715 -0.02756 2.99794 D97 -2.94828 0.00019 0.00000 0.00091 0.00164 -2.94664 D98 0.03294 -0.00005 0.00000 -0.00867 -0.00853 0.02441 D99 -0.51567 0.00090 0.00000 0.13195 0.13352 -0.38214 D100 -2.12583 0.00090 0.00000 0.10244 0.10345 -2.02239 D101 1.64895 0.00027 0.00000 0.05021 0.05094 1.69989 D102 0.07031 0.00080 0.00000 0.11925 0.11992 0.19023 D103 -1.53986 0.00080 0.00000 0.08974 0.08984 -1.45002 D104 2.23492 0.00017 0.00000 0.03750 0.03734 2.27226 D105 0.45674 0.00081 0.00000 0.12254 0.12294 0.57967 D106 -1.15343 0.00082 0.00000 0.09303 0.09286 -1.06057 D107 2.62135 0.00019 0.00000 0.04080 0.04035 2.66170 D108 -0.67685 0.00112 0.00000 0.16511 0.16791 -0.50894 D109 -2.28702 0.00113 0.00000 0.13560 0.13783 -2.14919 D110 1.48776 0.00049 0.00000 0.08337 0.08532 1.57309 D111 1.41340 0.00024 0.00000 0.07055 0.07053 1.48394 D112 -0.19676 0.00025 0.00000 0.04105 0.04046 -0.15631 D113 -2.70517 -0.00039 0.00000 -0.01119 -0.01205 -2.71722 D114 -2.22917 0.00088 0.00000 0.10467 0.10556 -2.12361 D115 2.44385 0.00088 0.00000 0.07516 0.07548 2.51934 D116 -0.06455 0.00025 0.00000 0.02293 0.02298 -0.04157 D117 2.28504 0.00023 0.00000 0.03176 0.03072 2.31576 D118 -0.83022 0.00012 0.00000 0.01554 0.01484 -0.81538 D119 1.24941 0.00012 0.00000 0.00268 0.00335 1.25275 D120 -1.86585 0.00001 0.00000 -0.01354 -0.01253 -1.87839 D121 1.13361 0.00047 0.00000 0.04888 0.04970 1.18330 D122 -1.98166 0.00036 0.00000 0.03266 0.03382 -1.94783 D123 0.60295 0.00050 0.00000 0.04274 0.04336 0.64631 D124 -2.51231 0.00039 0.00000 0.02652 0.02748 -2.48483 D125 0.90797 -0.00006 0.00000 -0.01831 -0.01688 0.89108 D126 -2.20730 -0.00017 0.00000 -0.03453 -0.03276 -2.24005 D127 -0.50313 0.00090 0.00000 0.06585 0.06514 -0.43800 D128 2.66479 0.00079 0.00000 0.04963 0.04926 2.71405 D129 3.12361 0.00017 0.00000 0.02327 0.02237 -3.13721 D130 0.00834 0.00006 0.00000 0.00705 0.00650 0.01484 D131 -1.05277 -0.00052 0.00000 -0.05429 -0.05473 -1.10750 D132 2.08556 -0.00047 0.00000 -0.04724 -0.04784 2.03773 D133 -0.60082 -0.00053 0.00000 -0.06045 -0.06096 -0.66179 D134 2.53751 -0.00048 0.00000 -0.05340 -0.05407 2.48344 D135 -3.03732 -0.00052 0.00000 -0.05301 -0.05240 -3.08972 D136 0.10101 -0.00047 0.00000 -0.04596 -0.04551 0.05551 D137 0.68253 -0.00107 0.00000 -0.09564 -0.09609 0.58644 D138 -2.46232 -0.00103 0.00000 -0.08858 -0.08920 -2.55152 D139 0.05576 -0.00036 0.00000 -0.03631 -0.03541 0.02035 D140 -3.06523 -0.00045 0.00000 -0.04892 -0.04780 -3.11303 D141 -0.09625 0.00052 0.00000 0.05075 0.04989 -0.04636 D142 3.04276 0.00056 0.00000 0.05635 0.05536 3.09812 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.233678 0.001800 NO RMS Displacement 0.048496 0.001200 NO Predicted change in Energy=-4.212854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.003215 -0.443468 -0.184539 2 6 0 -1.531027 -0.636561 -0.328229 3 6 0 -2.296858 1.966547 -0.184293 4 6 0 -3.423145 1.008765 -0.001725 5 1 0 -3.461038 -0.826813 -1.141587 6 1 0 -3.408717 -1.077649 0.645290 7 1 0 -4.225595 1.259598 -0.750739 8 1 0 -3.893840 1.152322 1.007682 9 6 0 -0.806962 0.302006 -1.064708 10 1 0 0.144678 0.032412 -1.547061 11 6 0 -1.217215 1.638046 -0.999072 12 1 0 -0.598073 2.427665 -1.452049 13 1 0 -2.502497 3.026112 0.043052 14 1 0 -1.176827 -1.674917 -0.213604 15 6 0 -1.424526 1.365739 1.754130 16 1 0 -2.352442 1.533676 2.304785 17 6 0 -0.815879 0.114008 1.541446 18 1 0 -1.113351 -0.829110 2.011301 19 6 0 -0.356232 2.395185 1.712747 20 6 0 0.636335 0.381662 1.308319 21 8 0 -0.318881 3.609081 1.836306 22 8 0 1.602426 -0.312014 1.033832 23 8 0 0.878747 1.759300 1.456932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491734 0.000000 3 C 2.511396 2.717239 0.000000 4 C 1.522742 2.528600 1.489698 0.000000 5 H 1.128049 2.103019 3.174048 2.161034 0.000000 6 H 1.120372 2.160560 3.345380 2.184481 1.805155 7 H 2.171457 3.321842 2.130882 1.125995 2.256196 8 H 2.182005 3.250791 2.152700 1.122971 2.953582 9 C 2.480717 1.395557 2.401170 2.910989 2.885179 10 H 3.462970 2.177398 3.399870 4.008827 3.728788 11 C 2.861112 2.392142 1.391908 2.501364 3.336252 12 H 3.954073 3.394533 2.169264 3.478182 4.345639 13 H 3.512905 3.807464 1.103020 2.217947 4.143332 14 H 2.202954 1.103077 3.809933 3.506136 2.607308 15 C 3.086086 2.890808 2.208940 2.684201 4.164113 16 H 3.244894 3.509618 2.527049 2.596521 4.321848 17 C 2.841521 2.137867 2.933151 3.159083 3.883384 18 H 2.922674 2.384309 3.746602 3.572843 3.930946 19 C 4.320204 3.838907 2.747457 3.777238 5.307382 20 C 4.019427 2.900435 3.652859 4.311479 4.924521 21 O 5.264277 4.917315 3.270036 4.447073 6.198237 22 O 4.765883 3.432064 4.677615 5.298415 5.534991 23 O 4.755654 3.838484 3.580648 4.604048 5.681022 6 7 8 9 10 6 H 0.000000 7 H 2.842342 0.000000 8 H 2.310723 1.792655 0.000000 9 C 3.405388 3.564072 3.814007 0.000000 10 H 4.320330 4.608622 4.908211 1.100438 0.000000 11 C 3.857668 3.042242 3.380430 1.399149 2.175570 12 H 4.958404 3.874936 4.305677 2.170736 2.509570 13 H 4.245560 2.592246 2.525358 3.394515 4.300958 14 H 2.464906 4.265546 4.106943 2.183896 2.537608 15 C 3.337167 3.759204 2.588482 3.075510 3.890762 16 H 3.269351 3.594446 2.050320 3.906277 4.829712 17 C 2.990978 4.265284 3.291936 2.612941 3.235461 18 H 2.682622 4.655924 3.558714 3.291676 3.871279 19 C 4.745281 4.725493 3.815297 3.506966 4.057087 20 C 4.351050 5.352462 4.605082 2.778617 2.918373 21 O 5.738557 5.241687 4.416176 4.426155 4.945161 22 O 5.084163 6.294480 5.688049 3.253620 2.984069 23 O 5.204746 5.583710 4.831959 3.365114 3.541888 11 12 13 14 15 11 C 0.000000 12 H 1.100920 0.000000 13 H 2.159792 2.494053 0.000000 14 H 3.405042 4.324336 4.891109 0.000000 15 C 2.774392 3.477110 2.616610 3.630278 0.000000 16 H 3.495011 4.241560 2.713912 4.244929 1.091995 17 C 2.989648 3.789652 3.683778 2.531943 1.408019 18 H 3.893584 4.781934 4.546039 2.381096 2.231666 19 C 2.944234 3.174189 2.791488 4.577109 1.484157 20 C 3.215308 3.650962 4.294914 3.135812 2.326866 21 O 3.568102 3.505277 2.885098 5.732263 2.502356 22 O 3.985700 4.304374 5.382855 3.337341 3.534986 23 O 3.231055 3.330147 3.877716 4.337040 2.355479 16 17 18 19 20 16 H 0.000000 17 C 2.226919 0.000000 18 H 2.684072 1.094863 0.000000 19 C 2.253344 2.333321 3.325424 0.000000 20 C 3.354530 1.494962 2.240882 2.281014 0.000000 21 O 2.943153 3.542525 4.512133 1.220740 3.406970 22 O 4.545644 2.507462 2.932282 3.409720 1.220599 23 O 3.348185 2.363448 3.312951 1.412432 1.406676 21 22 23 21 O 0.000000 22 O 4.439636 0.000000 23 O 2.236052 2.234517 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507938 0.507541 -0.560229 2 6 0 -1.427102 1.353802 0.023643 3 6 0 -1.159191 -1.299302 0.545805 4 6 0 -2.304081 -0.987452 -0.354848 5 1 0 -3.458104 0.811160 -0.033450 6 1 0 -2.651737 0.739313 -1.646892 7 1 0 -3.237272 -1.430637 0.093043 8 1 0 -2.168885 -1.500112 -1.344780 9 6 0 -0.880383 0.978778 1.251664 10 1 0 -0.411657 1.721894 1.914263 11 6 0 -0.760898 -0.389071 1.520612 12 1 0 -0.214097 -0.729589 2.413405 13 1 0 -0.883294 -2.362103 0.650630 14 1 0 -1.412731 2.403264 -0.315769 15 6 0 0.281244 -0.727511 -1.028241 16 1 0 -0.168141 -1.382808 -1.777301 17 6 0 0.282314 0.679912 -1.069172 18 1 0 -0.041013 1.294689 -1.915478 19 6 0 1.467929 -1.152958 -0.244982 20 6 0 1.451346 1.127985 -0.252161 21 8 0 1.943771 -2.225672 0.091270 22 8 0 1.894910 2.213692 0.085999 23 8 0 2.159755 -0.002446 0.193954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610261 0.8661308 0.6536747 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1130295132 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.477363918451E-01 A.U. after 15 cycles Convg = 0.5871D-08 -V/T = 0.9990 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.60D-01 Max=4.08D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.20D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.98D-03 Max=8.04D-02 LinEq1: Iter= 3 NonCon= 72 RMS=2.01D-03 Max=3.04D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.79D-04 Max=4.55D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.04D-05 Max=8.19D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.59D-05 Max=3.18D-04 LinEq1: Iter= 7 NonCon= 72 RMS=4.29D-06 Max=9.43D-05 LinEq1: Iter= 8 NonCon= 51 RMS=9.91D-07 Max=1.34D-05 LinEq1: Iter= 9 NonCon= 12 RMS=1.41D-07 Max=2.22D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.45D-08 Max=3.73D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=4.88D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127395 0.000077503 -0.000052529 2 6 0.000715876 0.000451308 -0.001313518 3 6 -0.001007822 -0.001132443 0.000446521 4 6 -0.000140161 -0.000313023 0.000203014 5 1 -0.000829166 -0.001037834 0.000885544 6 1 0.000898909 0.000876428 0.001143653 7 1 0.000862332 -0.000033416 -0.000800049 8 1 -0.000799242 -0.000241830 -0.000453142 9 6 -0.001068632 0.000556136 -0.000055717 10 1 -0.000030466 0.000021036 -0.000011443 11 6 -0.000116892 0.000376601 0.000079563 12 1 0.000241100 -0.000029353 0.000379162 13 1 -0.000574490 -0.000859739 0.000973624 14 1 0.001530458 0.001281848 -0.001234235 15 6 0.003322555 0.000827824 -0.000143616 16 1 0.000083102 0.001690673 -0.001722533 17 6 -0.001996734 -0.001405015 0.004758013 18 1 -0.001974726 -0.000228298 -0.002236516 19 6 0.000661633 -0.000797508 -0.001194520 20 6 0.000011932 -0.000083402 -0.000285819 21 8 0.000165780 -0.000179127 0.000770689 22 8 0.000133586 -0.000040656 0.001020820 23 8 -0.000216327 0.000222285 -0.001156965 ------------------------------------------------------------------- Cartesian Forces: Max 0.004758013 RMS 0.001097163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001021427 RMS 0.000279501 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03351 0.00058 0.00176 0.00376 0.00453 Eigenvalues --- 0.00617 0.00654 0.00855 0.00880 0.00956 Eigenvalues --- 0.01041 0.01247 0.01288 0.01489 0.01505 Eigenvalues --- 0.01738 0.01745 0.01954 0.02044 0.02087 Eigenvalues --- 0.02613 0.02690 0.02783 0.02856 0.03282 Eigenvalues --- 0.04359 0.04851 0.05441 0.05647 0.06357 Eigenvalues --- 0.06388 0.06942 0.07796 0.10814 0.10897 Eigenvalues --- 0.11075 0.12024 0.13293 0.16033 0.20509 Eigenvalues --- 0.23562 0.24070 0.25786 0.26073 0.28052 Eigenvalues --- 0.28629 0.30083 0.31606 0.33158 0.33768 Eigenvalues --- 0.34424 0.34998 0.35708 0.36008 0.37793 Eigenvalues --- 0.38272 0.38910 0.47305 0.50019 0.57293 Eigenvalues --- 0.60341 1.17326 1.18098 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R7 R22 1 -0.39002 -0.33779 -0.24727 -0.22567 -0.20797 R14 R9 R17 D115 D138 1 -0.17844 -0.15133 -0.14875 -0.13313 0.12424 RFO step: Lambda0=5.986287872D-06 Lambda=-3.14295579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04756690 RMS(Int)= 0.00172105 Iteration 2 RMS(Cart)= 0.00157159 RMS(Int)= 0.00090900 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00090900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81897 -0.00007 0.00000 -0.00180 -0.00102 2.81795 R2 2.87756 -0.00041 0.00000 -0.00057 0.00032 2.87788 R3 2.13170 -0.00006 0.00000 -0.00218 -0.00218 2.12953 R4 2.11720 0.00003 0.00000 0.00213 0.00213 2.11933 R5 2.63722 -0.00029 0.00000 -0.00256 -0.00238 2.63484 R6 2.08451 -0.00033 0.00000 -0.00108 -0.00016 2.08436 R7 5.46283 -0.00015 0.00000 0.01624 0.01241 5.47524 R8 4.03998 0.00013 0.00000 0.00278 0.00188 4.04186 R9 4.50569 -0.00034 0.00000 -0.01563 -0.01538 4.49031 R10 2.81512 -0.00036 0.00000 -0.00100 0.00032 2.81544 R11 2.63032 -0.00036 0.00000 -0.00042 0.00017 2.63049 R12 2.08441 -0.00026 0.00000 -0.00150 -0.00049 2.08392 R13 4.17429 0.00012 0.00000 -0.02758 -0.02803 4.14626 R14 4.77543 -0.00069 0.00000 -0.11141 -0.11133 4.66410 R15 2.12782 -0.00009 0.00000 -0.00033 -0.00033 2.12749 R16 2.12211 -0.00016 0.00000 0.00030 0.00126 2.12337 R17 5.07240 0.00004 0.00000 0.01967 0.01831 5.09072 R18 4.89152 0.00017 0.00000 0.07476 0.07411 4.96563 R19 2.07953 -0.00003 0.00000 0.00017 0.00017 2.07969 R20 2.64401 -0.00027 0.00000 -0.00221 -0.00140 2.64261 R21 2.08044 -0.00004 0.00000 -0.00016 -0.00016 2.08027 R22 4.94468 -0.00029 0.00000 -0.04224 -0.04169 4.90299 R23 4.78468 -0.00020 0.00000 0.00415 0.00504 4.78972 R24 2.06357 -0.00030 0.00000 -0.00064 0.00029 2.06386 R25 2.66077 -0.00050 0.00000 -0.00009 0.00060 2.66137 R26 2.80465 0.00002 0.00000 0.00328 0.00315 2.80780 R27 2.06899 -0.00049 0.00000 -0.00236 -0.00058 2.06841 R28 2.82507 0.00011 0.00000 -0.00391 -0.00422 2.82085 R29 2.30686 -0.00010 0.00000 -0.00013 -0.00013 2.30673 R30 2.66911 -0.00027 0.00000 -0.00293 -0.00228 2.66683 R31 2.30660 -0.00010 0.00000 -0.00009 -0.00009 2.30651 R32 2.65823 -0.00019 0.00000 0.00118 0.00173 2.65996 A1 1.99015 -0.00001 0.00000 -0.00253 -0.00313 1.98702 A2 1.84920 0.00012 0.00000 0.01366 0.01371 1.86291 A3 1.93400 -0.00006 0.00000 -0.01037 -0.01013 1.92386 A4 1.89023 0.00000 0.00000 0.00688 0.00769 1.89792 A5 1.92954 -0.00004 0.00000 -0.00561 -0.00622 1.92333 A6 1.86413 0.00000 0.00000 -0.00050 -0.00053 1.86359 A7 2.06669 0.00003 0.00000 0.01562 0.01581 2.08249 A8 2.01389 0.00006 0.00000 0.00385 0.00387 2.01775 A9 1.44780 -0.00008 0.00000 -0.01261 -0.01273 1.43507 A10 1.77261 -0.00035 0.00000 -0.05570 -0.05681 1.71580 A11 1.65973 -0.00050 0.00000 -0.09775 -0.09782 1.56192 A12 2.11919 -0.00002 0.00000 -0.01195 -0.01195 2.10724 A13 1.46580 0.00002 0.00000 -0.00962 -0.00877 1.45703 A14 1.62267 0.00024 0.00000 0.03441 0.03417 1.65684 A15 2.07287 0.00023 0.00000 0.05020 0.04843 2.12130 A16 2.17162 -0.00011 0.00000 0.01132 0.01000 2.18162 A17 1.33437 0.00011 0.00000 0.02946 0.03106 1.36543 A18 0.85353 -0.00014 0.00000 -0.00118 -0.00009 0.85343 A19 2.10184 0.00000 0.00000 -0.00176 -0.00150 2.10034 A20 2.03913 0.00001 0.00000 -0.00279 -0.00236 2.03677 A21 1.32072 0.00019 0.00000 0.03803 0.03843 1.35915 A22 2.08515 0.00003 0.00000 0.00365 0.00313 2.08827 A23 1.71447 -0.00004 0.00000 -0.00664 -0.00665 1.70782 A24 2.15701 -0.00001 0.00000 0.01035 0.00880 2.16580 A25 1.52821 -0.00028 0.00000 -0.04466 -0.04425 1.48397 A26 1.97138 0.00007 0.00000 0.00684 0.00548 1.97686 A27 1.90617 0.00000 0.00000 0.00271 0.00354 1.90971 A28 1.92348 -0.00007 0.00000 -0.00488 -0.00494 1.91854 A29 1.57083 -0.00008 0.00000 -0.01450 -0.01552 1.55531 A30 1.89026 -0.00003 0.00000 -0.00121 -0.00061 1.88965 A31 1.92290 0.00001 0.00000 -0.00395 -0.00347 1.91943 A32 1.84496 0.00001 0.00000 0.00019 -0.00024 1.84472 A33 2.78231 0.00007 0.00000 0.00298 0.00237 2.78467 A34 2.11208 0.00002 0.00000 -0.00272 -0.00239 2.10969 A35 2.05479 -0.00001 0.00000 0.00401 0.00345 2.05824 A36 2.10374 -0.00002 0.00000 -0.00179 -0.00165 2.10208 A37 2.07175 0.00005 0.00000 -0.00321 -0.00341 2.06834 A38 2.10342 -0.00002 0.00000 0.00158 0.00165 2.10507 A39 2.09518 -0.00004 0.00000 0.00176 0.00178 2.09696 A40 1.09474 -0.00011 0.00000 -0.00111 -0.00056 1.09418 A41 0.93881 -0.00008 0.00000 -0.00468 -0.00403 0.93478 A42 1.26613 -0.00008 0.00000 -0.00334 -0.00264 1.26349 A43 1.52407 -0.00013 0.00000 0.00325 0.00397 1.52804 A44 2.02468 0.00013 0.00000 0.03927 0.03788 2.06255 A45 2.07930 -0.00022 0.00000 -0.03904 -0.03819 2.04111 A46 0.91806 -0.00014 0.00000 -0.01034 -0.00980 0.90826 A47 1.85454 0.00004 0.00000 0.01250 0.01051 1.86505 A48 1.64199 0.00019 0.00000 0.03606 0.03737 1.67936 A49 0.86305 -0.00009 0.00000 0.00051 0.00107 0.86412 A50 1.28451 -0.00010 0.00000 -0.00484 -0.00385 1.28066 A51 1.67581 -0.00014 0.00000 -0.03146 -0.03214 1.64367 A52 2.22680 0.00013 0.00000 0.03795 0.03790 2.26470 A53 1.01306 -0.00014 0.00000 -0.01101 -0.01031 1.00275 A54 0.85988 -0.00003 0.00000 0.00240 0.00448 0.86436 A55 1.87079 -0.00024 0.00000 -0.04980 -0.04992 1.82087 A56 2.39766 0.00023 0.00000 0.05837 0.05825 2.45591 A57 1.45262 -0.00046 0.00000 -0.07595 -0.07513 1.37748 A58 2.26976 0.00006 0.00000 0.02655 0.02311 2.29287 A59 1.40825 0.00031 0.00000 0.05698 0.05803 1.46628 A60 2.18978 0.00011 0.00000 0.01122 0.01114 2.20092 A61 2.11652 -0.00002 0.00000 -0.00495 -0.00477 2.11175 A62 1.87682 -0.00001 0.00000 -0.00333 -0.00332 1.87350 A63 1.82495 -0.00017 0.00000 -0.03430 -0.03293 1.79202 A64 2.30662 0.00006 0.00000 0.01927 0.01479 2.32141 A65 1.21335 0.00004 0.00000 0.02039 0.02163 1.23498 A66 1.72833 -0.00029 0.00000 -0.06838 -0.06649 1.66185 A67 2.19385 0.00009 0.00000 0.00296 0.00343 2.19728 A68 1.85907 -0.00007 0.00000 0.00302 0.00325 1.86233 A69 2.07724 0.00012 0.00000 0.01419 0.01313 2.09037 A70 2.35879 -0.00001 0.00000 -0.00300 -0.00280 2.35599 A71 1.89879 0.00015 0.00000 0.00197 0.00149 1.90028 A72 2.02557 -0.00014 0.00000 0.00113 0.00134 2.02692 A73 2.34925 -0.00001 0.00000 0.00022 0.00056 2.34980 A74 1.90315 0.00013 0.00000 0.00075 0.00006 1.90320 A75 2.03078 -0.00012 0.00000 -0.00098 -0.00063 2.03016 A76 1.88532 -0.00019 0.00000 -0.00052 -0.00022 1.88511 D1 -0.67194 0.00032 0.00000 0.05850 0.05829 -0.61366 D2 2.89036 0.00014 0.00000 0.04370 0.04235 2.93271 D3 0.71081 0.00029 0.00000 0.03652 0.03670 0.74751 D4 1.07055 0.00041 0.00000 0.07112 0.06921 1.13977 D5 1.53931 0.00025 0.00000 0.05673 0.05509 1.59440 D6 1.40523 0.00040 0.00000 0.07467 0.07526 1.48049 D7 -1.31565 0.00022 0.00000 0.05988 0.05932 -1.25632 D8 2.78798 0.00037 0.00000 0.05270 0.05368 2.84166 D9 -3.13546 0.00048 0.00000 0.08729 0.08619 -3.04927 D10 -2.66670 0.00033 0.00000 0.07291 0.07207 -2.59463 D11 -2.86229 0.00043 0.00000 0.07653 0.07714 -2.78515 D12 0.70002 0.00025 0.00000 0.06174 0.06120 0.76122 D13 -1.47953 0.00040 0.00000 0.05455 0.05555 -1.42398 D14 -1.11979 0.00051 0.00000 0.08915 0.08806 -1.03173 D15 -0.65103 0.00036 0.00000 0.07477 0.07394 -0.57709 D16 0.13400 -0.00032 0.00000 -0.06669 -0.06677 0.06723 D17 2.23857 -0.00032 0.00000 -0.06185 -0.06142 2.17715 D18 -2.02510 -0.00034 0.00000 -0.06281 -0.06248 -2.08758 D19 -0.77171 -0.00028 0.00000 -0.03888 -0.03864 -0.81035 D20 -1.91973 -0.00047 0.00000 -0.08690 -0.08733 -2.00705 D21 0.18484 -0.00046 0.00000 -0.08207 -0.08198 0.10286 D22 2.20435 -0.00048 0.00000 -0.08303 -0.08303 2.12132 D23 -2.82544 -0.00043 0.00000 -0.05909 -0.05920 -2.88464 D24 2.32670 -0.00044 0.00000 -0.08719 -0.08768 2.23902 D25 -1.85192 -0.00044 0.00000 -0.08236 -0.08233 -1.93426 D26 0.16759 -0.00046 0.00000 -0.08332 -0.08339 0.08421 D27 1.42099 -0.00041 0.00000 -0.05938 -0.05955 1.36143 D28 -2.70226 -0.00021 0.00000 -0.01662 -0.01742 -2.71968 D29 0.60824 -0.00012 0.00000 -0.01315 -0.01335 0.59488 D30 -0.00780 0.00000 0.00000 0.00362 0.00378 -0.00401 D31 -2.98048 0.00010 0.00000 0.00708 0.00785 -2.97263 D32 2.20870 -0.00012 0.00000 0.00687 0.00619 2.21489 D33 -0.76399 -0.00002 0.00000 0.01034 0.01026 -0.75373 D34 1.75094 0.00005 0.00000 0.02485 0.02530 1.77625 D35 -1.22175 0.00015 0.00000 0.02831 0.02937 -1.19237 D36 1.58526 0.00028 0.00000 0.06648 0.06822 1.65349 D37 -1.38743 0.00038 0.00000 0.06994 0.07229 -1.31513 D38 -1.10442 -0.00005 0.00000 -0.01619 -0.01650 -1.12092 D39 -0.43233 -0.00011 0.00000 -0.01979 -0.01986 -0.45219 D40 -0.12101 -0.00017 0.00000 -0.02642 -0.02644 -0.14745 D41 -1.12052 -0.00005 0.00000 -0.01316 -0.01373 -1.13425 D42 0.29552 -0.00065 0.00000 -0.10140 -0.10242 0.19309 D43 -2.47816 -0.00037 0.00000 -0.08756 -0.08754 -2.56570 D44 0.98435 -0.00001 0.00000 0.00419 0.00423 0.98858 D45 1.65644 -0.00007 0.00000 0.00059 0.00087 1.65730 D46 1.96775 -0.00013 0.00000 -0.00604 -0.00571 1.96204 D47 0.96825 -0.00001 0.00000 0.00722 0.00700 0.97525 D48 2.38428 -0.00061 0.00000 -0.08102 -0.08169 2.30259 D49 -0.38940 -0.00033 0.00000 -0.06717 -0.06681 -0.45620 D50 -3.12969 -0.00005 0.00000 -0.01430 -0.01419 3.13930 D51 -2.45760 -0.00011 0.00000 -0.01790 -0.01755 -2.47516 D52 -2.14629 -0.00017 0.00000 -0.02453 -0.02413 -2.17042 D53 3.13739 -0.00005 0.00000 -0.01127 -0.01142 3.12597 D54 -1.72976 -0.00065 0.00000 -0.09951 -0.10011 -1.82987 D55 1.77975 -0.00037 0.00000 -0.08567 -0.08523 1.69452 D56 -2.90378 0.00052 0.00000 0.10542 0.10461 -2.79917 D57 -2.23169 0.00045 0.00000 0.10182 0.10125 -2.13044 D58 -1.92038 0.00040 0.00000 0.09519 0.09468 -1.82570 D59 -2.91989 0.00051 0.00000 0.10845 0.10739 -2.81250 D60 -1.50385 -0.00008 0.00000 0.02021 0.01869 -1.48516 D61 2.00566 0.00019 0.00000 0.03405 0.03358 2.03923 D62 -2.82169 -0.00040 0.00000 -0.10018 -0.09855 -2.92024 D63 -0.73081 -0.00037 0.00000 -0.08472 -0.08428 -0.81509 D64 0.47324 0.00015 0.00000 0.03927 0.03976 0.51300 D65 -1.64037 0.00013 0.00000 0.03230 0.03216 -1.60821 D66 2.63267 0.00012 0.00000 0.03488 0.03465 2.66732 D67 -3.02663 0.00028 0.00000 0.03729 0.03820 -2.98843 D68 1.14294 0.00026 0.00000 0.03033 0.03060 1.17354 D69 -0.86720 0.00026 0.00000 0.03291 0.03309 -0.83411 D70 -1.63524 0.00006 0.00000 0.00714 0.00875 -1.62649 D71 2.53433 0.00004 0.00000 0.00017 0.00115 2.53549 D72 0.52419 0.00003 0.00000 0.00275 0.00364 0.52783 D73 -0.58700 0.00005 0.00000 0.00514 0.00468 -0.58232 D74 2.72596 0.00011 0.00000 0.00419 0.00437 2.73033 D75 2.92223 -0.00008 0.00000 0.00851 0.00743 2.92966 D76 -0.04800 -0.00002 0.00000 0.00756 0.00712 -0.04088 D77 1.08788 0.00010 0.00000 0.02272 0.02154 1.10942 D78 -1.88234 0.00016 0.00000 0.02177 0.02122 -1.86112 D79 1.02932 0.00029 0.00000 0.06167 0.06157 1.09089 D80 -1.94090 0.00036 0.00000 0.06072 0.06126 -1.87964 D81 -0.97869 -0.00001 0.00000 -0.00812 -0.00783 -0.98652 D82 -2.51884 -0.00005 0.00000 -0.00952 -0.00951 -2.52835 D83 -0.78276 -0.00040 0.00000 -0.08358 -0.08312 -0.86588 D84 1.13008 -0.00034 0.00000 -0.07278 -0.07147 1.05861 D85 0.41956 0.00016 0.00000 0.01824 0.01825 0.43781 D86 2.57304 0.00016 0.00000 0.03090 0.03060 2.60363 D87 -2.04911 -0.00035 0.00000 -0.06889 -0.06837 -2.11748 D88 0.13691 -0.00019 0.00000 -0.04779 -0.04660 0.09032 D89 2.18957 -0.00027 0.00000 -0.06160 -0.06220 2.12737 D90 -2.36270 0.00032 0.00000 0.08621 0.08610 -2.27660 D91 -0.20922 0.00032 0.00000 0.09887 0.09844 -0.11077 D92 1.45182 -0.00019 0.00000 -0.00092 -0.00052 1.45130 D93 -2.64534 -0.00003 0.00000 0.02018 0.02125 -2.62409 D94 -0.59269 -0.00011 0.00000 0.00636 0.00565 -0.58704 D95 0.02689 -0.00008 0.00000 -0.01482 -0.01462 0.01227 D96 2.99794 -0.00014 0.00000 -0.01389 -0.01432 2.98363 D97 -2.94664 0.00001 0.00000 -0.01127 -0.01049 -2.95714 D98 0.02441 -0.00005 0.00000 -0.01034 -0.01019 0.01422 D99 -0.38214 0.00082 0.00000 0.14975 0.15061 -0.23153 D100 -2.02239 0.00062 0.00000 0.10000 0.10099 -1.92140 D101 1.69989 0.00033 0.00000 0.06077 0.06152 1.76141 D102 0.19023 0.00065 0.00000 0.13148 0.13119 0.32142 D103 -1.45002 0.00046 0.00000 0.08174 0.08157 -1.36845 D104 2.27226 0.00017 0.00000 0.04251 0.04210 2.31436 D105 0.57967 0.00064 0.00000 0.13404 0.13351 0.71318 D106 -1.06057 0.00045 0.00000 0.08429 0.08389 -0.97669 D107 2.66170 0.00016 0.00000 0.04506 0.04442 2.70612 D108 -0.50894 0.00102 0.00000 0.19004 0.19228 -0.31666 D109 -2.14919 0.00083 0.00000 0.14030 0.14266 -2.00653 D110 1.57309 0.00053 0.00000 0.10107 0.10319 1.67628 D111 1.48394 0.00042 0.00000 0.10212 0.10172 1.58566 D112 -0.15631 0.00023 0.00000 0.05238 0.05209 -0.10421 D113 -2.71722 -0.00006 0.00000 0.01314 0.01263 -2.70459 D114 -2.12361 0.00059 0.00000 0.10641 0.10637 -2.01723 D115 2.51934 0.00040 0.00000 0.05667 0.05675 2.57609 D116 -0.04157 0.00010 0.00000 0.01743 0.01728 -0.02429 D117 2.31576 0.00007 0.00000 0.01812 0.01682 2.33258 D118 -0.81538 -0.00002 0.00000 0.00579 0.00484 -0.81054 D119 1.25275 0.00003 0.00000 -0.01107 -0.01039 1.24236 D120 -1.87839 -0.00006 0.00000 -0.02340 -0.02237 -1.90075 D121 1.18330 0.00026 0.00000 0.03747 0.03840 1.22170 D122 -1.94783 0.00018 0.00000 0.02514 0.02642 -1.92142 D123 0.64631 0.00029 0.00000 0.02936 0.02990 0.67620 D124 -2.48483 0.00021 0.00000 0.01703 0.01792 -2.46691 D125 0.89108 -0.00002 0.00000 -0.02883 -0.02758 0.86351 D126 -2.24005 -0.00010 0.00000 -0.04116 -0.03956 -2.27961 D127 -0.43800 0.00033 0.00000 0.02374 0.02322 -0.41478 D128 2.71405 0.00025 0.00000 0.01141 0.01124 2.72529 D129 -3.13721 0.00013 0.00000 0.01450 0.01376 -3.12345 D130 0.01484 0.00005 0.00000 0.00217 0.00178 0.01662 D131 -1.10750 -0.00030 0.00000 -0.04105 -0.04155 -1.14905 D132 2.03773 -0.00026 0.00000 -0.03716 -0.03780 1.99993 D133 -0.66179 -0.00040 0.00000 -0.05429 -0.05516 -0.71695 D134 2.48344 -0.00037 0.00000 -0.05040 -0.05140 2.43203 D135 -3.08972 -0.00025 0.00000 -0.03559 -0.03482 -3.12454 D136 0.05551 -0.00022 0.00000 -0.03170 -0.03106 0.02444 D137 0.58644 -0.00051 0.00000 -0.06759 -0.06782 0.51862 D138 -2.55152 -0.00048 0.00000 -0.06370 -0.06407 -2.61559 D139 0.02035 -0.00019 0.00000 -0.02231 -0.02147 -0.00112 D140 -3.11303 -0.00025 0.00000 -0.03196 -0.03088 3.13927 D141 -0.04636 0.00025 0.00000 0.03324 0.03231 -0.01405 D142 3.09812 0.00028 0.00000 0.03633 0.03529 3.13340 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.217567 0.001800 NO RMS Displacement 0.047622 0.001200 NO Predicted change in Energy=-2.506158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.968515 -0.460524 -0.162725 2 6 0 -1.497404 -0.605831 -0.358652 3 6 0 -2.329410 1.973138 -0.178115 4 6 0 -3.429775 0.982822 -0.010259 5 1 0 -3.462555 -0.904291 -1.073160 6 1 0 -3.304568 -1.069427 0.717087 7 1 0 -4.224259 1.204781 -0.776415 8 1 0 -3.923599 1.123451 0.989203 9 6 0 -0.807422 0.359870 -1.090366 10 1 0 0.144528 0.118724 -1.587154 11 6 0 -1.243850 1.685394 -1.000563 12 1 0 -0.642482 2.496379 -1.439305 13 1 0 -2.565316 3.022161 0.066798 14 1 0 -1.103315 -1.631942 -0.267092 15 6 0 -1.418333 1.397465 1.733077 16 1 0 -2.344722 1.624261 2.265193 17 6 0 -0.858440 0.118271 1.549784 18 1 0 -1.226029 -0.812636 1.992894 19 6 0 -0.304660 2.379749 1.682877 20 6 0 0.607695 0.316124 1.350928 21 8 0 -0.217484 3.592035 1.796004 22 8 0 1.552309 -0.427146 1.138790 23 8 0 0.903471 1.688763 1.449385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491197 0.000000 3 C 2.516228 2.715862 0.000000 4 C 1.522910 2.525718 1.489867 0.000000 5 H 1.126897 2.112206 3.219429 2.166109 0.000000 6 H 1.121500 2.153596 3.318059 2.180925 1.804775 7 H 2.174109 3.299784 2.130443 1.125818 2.261954 8 H 2.179014 3.270100 2.150823 1.123639 2.928761 9 C 2.490761 1.394296 2.398183 2.903693 2.940771 10 H 3.472112 2.174888 3.397736 4.001113 3.784415 11 C 2.877743 2.392917 1.391998 2.500515 3.410922 12 H 3.972828 3.394468 2.170278 3.478797 4.432993 13 H 3.513452 3.805754 1.102762 2.216332 4.185877 14 H 2.205014 1.102993 3.808914 3.509327 2.597159 15 C 3.073963 2.897374 2.194109 2.693891 4.165560 16 H 3.260404 3.546240 2.468138 2.601243 4.334481 17 C 2.778508 2.138861 2.930856 3.129369 3.834955 18 H 2.794089 2.376170 3.700170 3.477468 3.796200 19 C 4.309237 3.808434 2.779970 3.818960 5.324749 20 C 3.960253 2.864282 3.702736 4.312596 4.892091 21 O 5.275228 4.889051 3.313337 4.515461 6.243359 22 O 4.704562 3.402207 4.750088 5.303723 5.501750 23 O 4.712813 3.781317 3.630584 4.626654 5.670039 6 7 8 9 10 6 H 0.000000 7 H 2.872003 0.000000 8 H 2.294768 1.792879 0.000000 9 C 3.397869 3.533725 3.823379 0.000000 10 H 4.314799 4.574179 4.919019 1.100526 0.000000 11 C 3.845246 3.027221 3.384672 1.398409 2.173968 12 H 4.944866 3.864812 4.306775 2.171090 2.508882 13 H 4.208379 2.601147 2.510152 3.393672 4.302181 14 H 2.475994 4.248141 4.138173 2.175466 2.522797 15 C 3.267364 3.769336 2.627697 3.069470 3.886083 16 H 3.251752 3.600001 2.090889 3.901507 4.827379 17 C 2.843862 4.233255 3.274117 2.651673 3.293376 18 H 2.452335 4.552848 3.468820 3.325131 3.944946 19 C 4.672152 4.774088 3.893095 3.467500 4.000888 20 C 4.198489 5.353791 4.616845 2.822124 2.980908 21 O 5.694152 5.326403 4.525497 4.373334 4.862170 22 O 4.917277 6.300788 5.693180 3.340189 3.116182 23 O 5.084433 5.610885 4.881798 3.338180 3.501655 11 12 13 14 15 11 C 0.000000 12 H 1.100834 0.000000 13 H 2.161591 2.498416 0.000000 14 H 3.400361 4.316189 4.889745 0.000000 15 C 2.754294 3.445804 2.594551 3.643792 0.000000 16 H 3.446857 4.169115 2.614523 4.307716 1.092145 17 C 3.018061 3.825793 3.680388 2.534610 1.408337 18 H 3.898879 4.803134 4.495464 2.407044 2.233614 19 C 2.926612 3.142570 2.852187 4.531434 1.485823 20 C 3.291296 3.755243 4.363442 3.056224 2.328116 21 O 3.536877 3.442138 2.971065 5.686036 2.502426 22 O 4.105870 4.473330 5.477383 3.237341 3.536537 23 O 3.257798 3.374425 3.965096 4.242707 2.357140 16 17 18 19 20 16 H 0.000000 17 C 2.233574 0.000000 18 H 2.695197 1.094557 0.000000 19 C 2.252045 2.332096 3.337117 0.000000 20 C 3.356169 1.492730 2.246946 2.280598 0.000000 21 O 2.935543 3.540973 4.522948 1.220670 3.407434 22 O 4.545757 2.505615 2.932108 3.409255 1.220552 23 O 3.349695 2.362383 3.329740 1.411226 1.407591 21 22 23 21 O 0.000000 22 O 4.440485 0.000000 23 O 2.235873 2.234844 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.456837 0.610713 -0.561918 2 6 0 -1.372720 1.363831 0.131746 3 6 0 -1.219702 -1.327864 0.459268 4 6 0 -2.343112 -0.901443 -0.421538 5 1 0 -3.429746 0.944923 -0.101865 6 1 0 -2.495897 0.897159 -1.645517 7 1 0 -3.301120 -1.310833 0.005177 8 1 0 -2.236067 -1.373179 -1.435722 9 6 0 -0.864984 0.876234 1.335289 10 1 0 -0.382595 1.550355 2.059179 11 6 0 -0.795056 -0.510342 1.502816 12 1 0 -0.266909 -0.936566 2.369551 13 1 0 -0.990902 -2.406359 0.483384 14 1 0 -1.303615 2.436434 -0.115928 15 6 0 0.275648 -0.718624 -1.026284 16 1 0 -0.172958 -1.374617 -1.775423 17 6 0 0.277249 0.689504 -1.050461 18 1 0 -0.090161 1.317715 -1.868028 19 6 0 1.463685 -1.149553 -0.244914 20 6 0 1.456591 1.131030 -0.248931 21 8 0 1.945670 -2.226049 0.069542 22 8 0 1.920845 2.214367 0.068239 23 8 0 2.151660 -0.004061 0.209064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575659 0.8640144 0.6538116 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9867532202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.502172301515E-01 A.U. after 14 cycles Convg = 0.6157D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.14D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.19D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.92D-03 Max=8.13D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.95D-03 Max=2.97D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.75D-04 Max=4.49D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.65D-05 Max=6.98D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.46D-05 Max=2.29D-04 LinEq1: Iter= 7 NonCon= 72 RMS=3.05D-06 Max=6.73D-05 LinEq1: Iter= 8 NonCon= 49 RMS=8.17D-07 Max=1.40D-05 LinEq1: Iter= 9 NonCon= 9 RMS=1.34D-07 Max=2.05D-06 LinEq1: Iter= 10 NonCon= 3 RMS=3.07D-08 Max=4.40D-07 LinEq1: Iter= 11 NonCon= 0 RMS=5.34D-09 Max=4.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.99 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000128013 0.000225200 -0.000205601 2 6 0.000311108 -0.000146898 -0.000852834 3 6 -0.000574349 -0.000766271 0.000413639 4 6 -0.000644614 -0.000079660 0.000802854 5 1 -0.000426159 -0.000514042 0.000554657 6 1 0.000398691 0.000478026 0.000498627 7 1 0.001010476 -0.000109719 -0.000941345 8 1 -0.000460896 -0.000194171 -0.000460054 9 6 -0.000706478 0.000618155 0.000146881 10 1 -0.000122969 -0.000029560 -0.000167376 11 6 -0.000122790 0.000116091 0.000184679 12 1 0.000093011 -0.000025598 0.000178740 13 1 -0.000497951 -0.000600784 0.000432485 14 1 0.000911752 0.000731714 -0.000912918 15 6 0.002262364 0.000723804 -0.000948741 16 1 0.000409519 0.000704918 -0.000536975 17 6 -0.001619412 -0.000739920 0.002965291 18 1 -0.000939789 0.000245843 -0.001056370 19 6 0.000536171 -0.000727869 -0.000421022 20 6 0.000029736 0.000132264 0.000044659 21 8 0.000085724 -0.000104984 0.000219426 22 8 0.000046176 0.000038197 0.000470008 23 8 -0.000107332 0.000025263 -0.000408710 ------------------------------------------------------------------- Cartesian Forces: Max 0.002965291 RMS 0.000701240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000684053 RMS 0.000175101 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03356 0.00055 0.00188 0.00432 0.00439 Eigenvalues --- 0.00578 0.00660 0.00845 0.00872 0.00953 Eigenvalues --- 0.01042 0.01245 0.01277 0.01437 0.01461 Eigenvalues --- 0.01729 0.01750 0.01920 0.02069 0.02110 Eigenvalues --- 0.02621 0.02666 0.02736 0.02821 0.03171 Eigenvalues --- 0.04321 0.04856 0.05474 0.05615 0.06364 Eigenvalues --- 0.06418 0.07024 0.07564 0.10817 0.10884 Eigenvalues --- 0.11008 0.12011 0.13253 0.16091 0.20469 Eigenvalues --- 0.23534 0.24014 0.26071 0.26153 0.28056 Eigenvalues --- 0.28518 0.30174 0.31620 0.33163 0.33961 Eigenvalues --- 0.34361 0.34941 0.35695 0.36011 0.37793 Eigenvalues --- 0.38269 0.38903 0.47425 0.50100 0.57294 Eigenvalues --- 0.60308 1.17383 1.18130 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R7 R22 1 -0.38356 -0.34861 -0.24175 -0.22413 -0.21330 R14 R9 R17 D115 D138 1 -0.17589 -0.15099 -0.15068 -0.12860 0.12066 RFO step: Lambda0=3.183768036D-06 Lambda=-1.51216077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03957333 RMS(Int)= 0.00122607 Iteration 2 RMS(Cart)= 0.00103016 RMS(Int)= 0.00068735 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00068734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81795 -0.00010 0.00000 -0.00104 -0.00014 2.81782 R2 2.87788 -0.00041 0.00000 -0.00060 0.00015 2.87803 R3 2.12953 -0.00006 0.00000 -0.00128 -0.00128 2.12825 R4 2.11933 0.00001 0.00000 0.00146 0.00146 2.12079 R5 2.63484 -0.00018 0.00000 -0.00171 -0.00168 2.63316 R6 2.08436 -0.00027 0.00000 -0.00110 -0.00050 2.08386 R7 5.47524 -0.00014 0.00000 0.02090 0.01802 5.49326 R8 4.04186 0.00028 0.00000 0.02215 0.02136 4.06322 R9 4.49031 0.00000 0.00000 0.01578 0.01599 4.50630 R10 2.81544 -0.00037 0.00000 0.00004 0.00118 2.81662 R11 2.63049 -0.00040 0.00000 0.00061 0.00109 2.63159 R12 2.08392 -0.00024 0.00000 -0.00100 -0.00031 2.08360 R13 4.14626 0.00009 0.00000 -0.03503 -0.03577 4.11049 R14 4.66410 -0.00033 0.00000 -0.08521 -0.08503 4.57908 R15 2.12749 -0.00009 0.00000 0.00004 0.00004 2.12753 R16 2.12337 -0.00018 0.00000 -0.00111 -0.00012 2.12325 R17 5.09072 0.00008 0.00000 0.02911 0.02797 5.11869 R18 4.96563 0.00018 0.00000 0.08930 0.08904 5.05467 R19 2.07969 -0.00002 0.00000 0.00012 0.00012 2.07981 R20 2.64261 -0.00035 0.00000 -0.00193 -0.00138 2.64123 R21 2.08027 -0.00004 0.00000 -0.00023 -0.00023 2.08004 R22 4.90299 -0.00015 0.00000 -0.03854 -0.03811 4.86488 R23 4.78972 0.00008 0.00000 0.02656 0.02725 4.81697 R24 2.06386 -0.00026 0.00000 0.00036 0.00122 2.06508 R25 2.66137 -0.00048 0.00000 0.00017 0.00053 2.66191 R26 2.80780 0.00000 0.00000 0.00369 0.00346 2.81125 R27 2.06841 -0.00044 0.00000 -0.00236 -0.00125 2.06716 R28 2.82085 0.00009 0.00000 -0.00370 -0.00380 2.81705 R29 2.30673 -0.00008 0.00000 -0.00013 -0.00013 2.30660 R30 2.66683 -0.00027 0.00000 -0.00279 -0.00237 2.66446 R31 2.30651 -0.00007 0.00000 -0.00003 -0.00003 2.30648 R32 2.65996 -0.00028 0.00000 0.00120 0.00170 2.66166 A1 1.98702 -0.00004 0.00000 -0.00272 -0.00276 1.98426 A2 1.86291 0.00008 0.00000 0.00937 0.00920 1.87211 A3 1.92386 0.00003 0.00000 -0.00406 -0.00390 1.91997 A4 1.89792 0.00001 0.00000 0.00453 0.00502 1.90294 A5 1.92333 -0.00004 0.00000 -0.00374 -0.00424 1.91908 A6 1.86359 -0.00003 0.00000 -0.00283 -0.00281 1.86079 A7 2.08249 -0.00005 0.00000 0.00859 0.00870 2.09120 A8 2.01775 0.00004 0.00000 0.00569 0.00581 2.02357 A9 1.43507 0.00001 0.00000 -0.00307 -0.00323 1.43185 A10 1.71580 -0.00016 0.00000 -0.04068 -0.04149 1.67431 A11 1.56192 -0.00022 0.00000 -0.07311 -0.07305 1.48887 A12 2.10724 0.00003 0.00000 -0.00877 -0.00886 2.09838 A13 1.45703 -0.00001 0.00000 -0.01427 -0.01377 1.44326 A14 1.65684 0.00012 0.00000 0.02170 0.02147 1.67831 A15 2.12130 0.00005 0.00000 0.02894 0.02730 2.14860 A16 2.18162 -0.00007 0.00000 0.00848 0.00760 2.18922 A17 1.36543 0.00015 0.00000 0.03310 0.03409 1.39952 A18 0.85343 -0.00015 0.00000 -0.00345 -0.00262 0.85081 A19 2.10034 -0.00003 0.00000 -0.00379 -0.00353 2.09681 A20 2.03677 0.00001 0.00000 -0.00417 -0.00390 2.03287 A21 1.35915 0.00019 0.00000 0.04525 0.04551 1.40466 A22 2.08827 0.00002 0.00000 0.00319 0.00266 2.09094 A23 1.70782 -0.00001 0.00000 -0.00837 -0.00863 1.69918 A24 2.16580 -0.00003 0.00000 0.00226 0.00089 2.16669 A25 1.48397 -0.00012 0.00000 -0.03472 -0.03414 1.44983 A26 1.97686 0.00009 0.00000 0.00419 0.00308 1.97994 A27 1.90971 -0.00001 0.00000 -0.00069 -0.00076 1.90895 A28 1.91854 -0.00006 0.00000 -0.00146 -0.00143 1.91711 A29 1.55531 -0.00001 0.00000 -0.00599 -0.00677 1.54854 A30 1.88965 -0.00007 0.00000 -0.00686 -0.00648 1.88318 A31 1.91943 0.00002 0.00000 -0.00090 -0.00042 1.91901 A32 1.84472 0.00003 0.00000 0.00575 0.00616 1.85087 A33 2.78467 -0.00001 0.00000 -0.00873 -0.00987 2.77480 A34 2.10969 0.00002 0.00000 -0.00185 -0.00163 2.10805 A35 2.05824 -0.00001 0.00000 0.00348 0.00309 2.06133 A36 2.10208 -0.00001 0.00000 -0.00122 -0.00113 2.10096 A37 2.06834 0.00006 0.00000 -0.00297 -0.00291 2.06543 A38 2.10507 -0.00003 0.00000 0.00132 0.00128 2.10636 A39 2.09696 -0.00003 0.00000 0.00198 0.00189 2.09885 A40 1.09418 -0.00011 0.00000 -0.00121 -0.00068 1.09350 A41 0.93478 -0.00010 0.00000 -0.00587 -0.00515 0.92963 A42 1.26349 -0.00012 0.00000 -0.00802 -0.00718 1.25631 A43 1.52804 -0.00015 0.00000 0.00256 0.00319 1.53122 A44 2.06255 0.00007 0.00000 0.03656 0.03602 2.09857 A45 2.04111 -0.00011 0.00000 -0.03113 -0.03047 2.01064 A46 0.90826 -0.00014 0.00000 -0.01144 -0.01110 0.89716 A47 1.86505 0.00003 0.00000 0.01015 0.00865 1.87370 A48 1.67936 0.00019 0.00000 0.03781 0.03878 1.71814 A49 0.86412 -0.00011 0.00000 -0.00100 -0.00060 0.86352 A50 1.28066 0.00003 0.00000 0.01021 0.01075 1.29141 A51 1.64367 -0.00007 0.00000 -0.02812 -0.02858 1.61509 A52 2.26470 0.00010 0.00000 0.03477 0.03453 2.29923 A53 1.00275 -0.00013 0.00000 -0.01067 -0.01018 0.99257 A54 0.86436 0.00009 0.00000 0.02040 0.02151 0.88587 A55 1.82087 -0.00016 0.00000 -0.04745 -0.04754 1.77332 A56 2.45591 0.00018 0.00000 0.05510 0.05463 2.51054 A57 1.37748 -0.00021 0.00000 -0.05504 -0.05432 1.32316 A58 2.29287 0.00002 0.00000 0.01995 0.01707 2.30994 A59 1.46628 0.00028 0.00000 0.05708 0.05768 1.52396 A60 2.20092 0.00001 0.00000 0.00216 0.00193 2.20285 A61 2.11175 0.00001 0.00000 -0.00460 -0.00488 2.10687 A62 1.87350 -0.00003 0.00000 -0.00358 -0.00314 1.87036 A63 1.79202 -0.00004 0.00000 -0.02579 -0.02497 1.76705 A64 2.32141 -0.00007 0.00000 0.00392 0.00056 2.32198 A65 1.23498 0.00010 0.00000 0.02761 0.02829 1.26328 A66 1.66185 -0.00010 0.00000 -0.05419 -0.05284 1.60901 A67 2.19728 0.00006 0.00000 0.00242 0.00302 2.20030 A68 1.86233 -0.00007 0.00000 0.00285 0.00271 1.86504 A69 2.09037 0.00006 0.00000 0.00847 0.00782 2.09819 A70 2.35599 0.00000 0.00000 -0.00255 -0.00231 2.35368 A71 1.90028 0.00015 0.00000 0.00173 0.00123 1.90151 A72 2.02692 -0.00014 0.00000 0.00081 0.00106 2.02797 A73 2.34980 0.00000 0.00000 0.00100 0.00114 2.35095 A74 1.90320 0.00013 0.00000 0.00010 -0.00019 1.90301 A75 2.03016 -0.00012 0.00000 -0.00111 -0.00096 2.02919 A76 1.88511 -0.00018 0.00000 -0.00064 -0.00034 1.88477 D1 -0.61366 0.00015 0.00000 0.03916 0.03901 -0.57465 D2 2.93271 0.00009 0.00000 0.02730 0.02640 2.95911 D3 0.74751 0.00015 0.00000 0.01831 0.01844 0.76595 D4 1.13977 0.00018 0.00000 0.04247 0.04131 1.18108 D5 1.59440 0.00004 0.00000 0.02723 0.02611 1.62052 D6 1.48049 0.00020 0.00000 0.04958 0.04994 1.53043 D7 -1.25632 0.00013 0.00000 0.03772 0.03733 -1.21899 D8 2.84166 0.00020 0.00000 0.02874 0.02937 2.87103 D9 -3.04927 0.00023 0.00000 0.05290 0.05225 -2.99702 D10 -2.59463 0.00008 0.00000 0.03765 0.03705 -2.55759 D11 -2.78515 0.00022 0.00000 0.04935 0.04970 -2.73546 D12 0.76122 0.00016 0.00000 0.03749 0.03709 0.79831 D13 -1.42398 0.00022 0.00000 0.02850 0.02913 -1.39485 D14 -1.03173 0.00025 0.00000 0.05267 0.05200 -0.97972 D15 -0.57709 0.00011 0.00000 0.03742 0.03680 -0.54029 D16 0.06723 -0.00016 0.00000 -0.04770 -0.04772 0.01952 D17 2.17715 -0.00020 0.00000 -0.05415 -0.05448 2.12267 D18 -2.08758 -0.00021 0.00000 -0.04844 -0.04831 -2.13589 D19 -0.81035 -0.00013 0.00000 -0.01842 -0.01822 -0.82857 D20 -2.00705 -0.00025 0.00000 -0.06095 -0.06109 -2.06814 D21 0.10286 -0.00029 0.00000 -0.06740 -0.06785 0.03501 D22 2.12132 -0.00029 0.00000 -0.06169 -0.06168 2.05964 D23 -2.88464 -0.00022 0.00000 -0.03167 -0.03159 -2.91623 D24 2.23902 -0.00020 0.00000 -0.05807 -0.05821 2.18080 D25 -1.93426 -0.00023 0.00000 -0.06452 -0.06498 -1.99923 D26 0.08421 -0.00024 0.00000 -0.05881 -0.05881 0.02540 D27 1.36143 -0.00016 0.00000 -0.02879 -0.02872 1.33272 D28 -2.71968 -0.00004 0.00000 -0.00504 -0.00561 -2.72529 D29 0.59488 -0.00004 0.00000 -0.00755 -0.00768 0.58720 D30 -0.00401 0.00003 0.00000 0.01112 0.01123 0.00721 D31 -2.97263 0.00003 0.00000 0.00861 0.00916 -2.96348 D32 2.21489 -0.00005 0.00000 0.00923 0.00884 2.22373 D33 -0.75373 -0.00005 0.00000 0.00672 0.00677 -0.74696 D34 1.77625 0.00009 0.00000 0.02770 0.02819 1.80444 D35 -1.19237 0.00010 0.00000 0.02519 0.02613 -1.16625 D36 1.65349 0.00028 0.00000 0.06849 0.06947 1.72295 D37 -1.31513 0.00028 0.00000 0.06598 0.06740 -1.24773 D38 -1.12092 0.00003 0.00000 -0.00402 -0.00408 -1.12500 D39 -0.45219 -0.00005 0.00000 -0.00940 -0.00941 -0.46160 D40 -0.14745 -0.00008 0.00000 -0.01359 -0.01364 -0.16109 D41 -1.13425 0.00004 0.00000 -0.00010 -0.00048 -1.13473 D42 0.19309 -0.00030 0.00000 -0.06833 -0.06909 0.12400 D43 -2.56570 -0.00021 0.00000 -0.06935 -0.06935 -2.63505 D44 0.98858 -0.00002 0.00000 0.00875 0.00889 0.99747 D45 1.65730 -0.00010 0.00000 0.00336 0.00356 1.66086 D46 1.96204 -0.00013 0.00000 -0.00082 -0.00067 1.96137 D47 0.97525 -0.00002 0.00000 0.01267 0.01249 0.98773 D48 2.30259 -0.00035 0.00000 -0.05557 -0.05613 2.24647 D49 -0.45620 -0.00026 0.00000 -0.05659 -0.05638 -0.51259 D50 3.13930 -0.00002 0.00000 -0.01046 -0.01042 3.12888 D51 -2.47516 -0.00009 0.00000 -0.01584 -0.01575 -2.49091 D52 -2.17042 -0.00012 0.00000 -0.02003 -0.01998 -2.19040 D53 3.12597 -0.00001 0.00000 -0.00654 -0.00683 3.11915 D54 -1.82987 -0.00034 0.00000 -0.07477 -0.07544 -1.90531 D55 1.69452 -0.00026 0.00000 -0.07579 -0.07569 1.61883 D56 -2.79917 0.00029 0.00000 0.09094 0.09063 -2.70854 D57 -2.13044 0.00022 0.00000 0.08555 0.08529 -2.04515 D58 -1.82570 0.00019 0.00000 0.08137 0.08106 -1.74464 D59 -2.81250 0.00030 0.00000 0.09486 0.09422 -2.71828 D60 -1.48516 -0.00003 0.00000 0.02662 0.02561 -1.45954 D61 2.03923 0.00005 0.00000 0.02560 0.02536 2.06459 D62 -2.92024 -0.00020 0.00000 -0.08022 -0.07946 -2.99970 D63 -0.81509 -0.00025 0.00000 -0.07420 -0.07395 -0.88904 D64 0.51300 0.00012 0.00000 0.03206 0.03224 0.54524 D65 -1.60821 0.00013 0.00000 0.03505 0.03579 -1.57242 D66 2.66732 0.00012 0.00000 0.03249 0.03228 2.69960 D67 -2.98843 0.00009 0.00000 0.01845 0.01888 -2.96955 D68 1.17354 0.00010 0.00000 0.02144 0.02243 1.19598 D69 -0.83411 0.00009 0.00000 0.01888 0.01892 -0.81519 D70 -1.62649 0.00006 0.00000 0.00465 0.00571 -1.62077 D71 2.53549 0.00006 0.00000 0.00765 0.00926 2.54475 D72 0.52783 0.00006 0.00000 0.00509 0.00575 0.53359 D73 -0.58232 -0.00002 0.00000 -0.00089 -0.00120 -0.58352 D74 2.73033 -0.00002 0.00000 -0.00328 -0.00314 2.72719 D75 2.92966 0.00001 0.00000 0.01467 0.01400 2.94366 D76 -0.04088 0.00002 0.00000 0.01228 0.01206 -0.02882 D77 1.10942 0.00008 0.00000 0.02318 0.02237 1.13178 D78 -1.86112 0.00008 0.00000 0.02080 0.02043 -1.84069 D79 1.09089 0.00020 0.00000 0.06002 0.05977 1.15067 D80 -1.87964 0.00020 0.00000 0.05763 0.05783 -1.82181 D81 -0.98652 -0.00002 0.00000 -0.00930 -0.00891 -0.99543 D82 -2.52835 0.00000 0.00000 -0.00496 -0.00511 -2.53345 D83 -0.86588 -0.00026 0.00000 -0.07648 -0.07659 -0.94247 D84 1.05861 -0.00022 0.00000 -0.06426 -0.06314 0.99547 D85 0.43781 0.00010 0.00000 0.00883 0.00887 0.44667 D86 2.60363 0.00012 0.00000 0.02434 0.02406 2.62769 D87 -2.11748 -0.00015 0.00000 -0.05819 -0.05758 -2.17506 D88 0.09032 -0.00012 0.00000 -0.04833 -0.04792 0.04240 D89 2.12737 -0.00019 0.00000 -0.06315 -0.06370 2.06367 D90 -2.27660 0.00028 0.00000 0.10300 0.10266 -2.17394 D91 -0.11077 0.00030 0.00000 0.11851 0.11785 0.00708 D92 1.45130 0.00003 0.00000 0.03598 0.03622 1.48751 D93 -2.62409 0.00006 0.00000 0.04584 0.04587 -2.57821 D94 -0.58704 -0.00001 0.00000 0.03102 0.03010 -0.55694 D95 0.01227 -0.00004 0.00000 -0.00910 -0.00899 0.00328 D96 2.98363 -0.00004 0.00000 -0.00678 -0.00712 2.97651 D97 -2.95714 -0.00004 0.00000 -0.01153 -0.01099 -2.96813 D98 0.01422 -0.00004 0.00000 -0.00921 -0.00912 0.00510 D99 -0.23153 0.00053 0.00000 0.13608 0.13627 -0.09526 D100 -1.92140 0.00037 0.00000 0.08599 0.08676 -1.83464 D101 1.76141 0.00025 0.00000 0.05785 0.05848 1.81989 D102 0.32142 0.00038 0.00000 0.11480 0.11394 0.43536 D103 -1.36845 0.00021 0.00000 0.06471 0.06444 -1.30401 D104 2.31436 0.00010 0.00000 0.03657 0.03616 2.35051 D105 0.71318 0.00036 0.00000 0.11607 0.11503 0.82821 D106 -0.97669 0.00019 0.00000 0.06598 0.06552 -0.91116 D107 2.70612 0.00008 0.00000 0.03784 0.03724 2.74337 D108 -0.31666 0.00068 0.00000 0.17657 0.17787 -0.13879 D109 -2.00653 0.00052 0.00000 0.12648 0.12837 -1.87816 D110 1.67628 0.00040 0.00000 0.09834 0.10009 1.77637 D111 1.58566 0.00035 0.00000 0.10634 0.10565 1.69131 D112 -0.10421 0.00019 0.00000 0.05625 0.05615 -0.04806 D113 -2.70459 0.00007 0.00000 0.02811 0.02787 -2.67672 D114 -2.01723 0.00032 0.00000 0.09141 0.09073 -1.92650 D115 2.57609 0.00016 0.00000 0.04132 0.04122 2.61731 D116 -0.02429 0.00004 0.00000 0.01318 0.01294 -0.01135 D117 2.33258 -0.00004 0.00000 0.00174 0.00074 2.33332 D118 -0.81054 -0.00009 0.00000 -0.00476 -0.00549 -0.81603 D119 1.24236 -0.00003 0.00000 -0.02084 -0.02043 1.22193 D120 -1.90075 -0.00008 0.00000 -0.02734 -0.02666 -1.92742 D121 1.22170 0.00014 0.00000 0.02509 0.02565 1.24736 D122 -1.92142 0.00010 0.00000 0.01859 0.01943 -1.90199 D123 0.67620 0.00019 0.00000 0.02099 0.02171 0.69792 D124 -2.46691 0.00015 0.00000 0.01449 0.01549 -2.45143 D125 0.86351 -0.00004 0.00000 -0.03584 -0.03510 0.82840 D126 -2.27961 -0.00008 0.00000 -0.04234 -0.04133 -2.32094 D127 -0.41478 0.00003 0.00000 -0.00861 -0.00898 -0.42376 D128 2.72529 -0.00001 0.00000 -0.01511 -0.01521 2.71008 D129 -3.12345 0.00006 0.00000 0.00327 0.00282 -3.12063 D130 0.01662 0.00002 0.00000 -0.00323 -0.00341 0.01321 D131 -1.14905 -0.00016 0.00000 -0.03019 -0.03060 -1.17965 D132 1.99993 -0.00014 0.00000 -0.02821 -0.02869 1.97124 D133 -0.71695 -0.00025 0.00000 -0.04496 -0.04577 -0.76272 D134 2.43203 -0.00024 0.00000 -0.04299 -0.04386 2.38817 D135 -3.12454 -0.00009 0.00000 -0.02103 -0.02039 3.13826 D136 0.02444 -0.00007 0.00000 -0.01905 -0.01848 0.00597 D137 0.51862 -0.00020 0.00000 -0.04500 -0.04503 0.47359 D138 -2.61559 -0.00019 0.00000 -0.04302 -0.04311 -2.65870 D139 -0.00112 -0.00006 0.00000 -0.00886 -0.00829 -0.00941 D140 3.13927 -0.00010 0.00000 -0.01399 -0.01322 3.12605 D141 -0.01405 0.00009 0.00000 0.01710 0.01638 0.00233 D142 3.13340 0.00010 0.00000 0.01866 0.01789 -3.13189 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.177433 0.001800 NO RMS Displacement 0.039434 0.001200 NO Predicted change in Energy=-1.076702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942204 -0.476468 -0.152405 2 6 0 -1.472864 -0.582870 -0.382998 3 6 0 -2.358831 1.974393 -0.164659 4 6 0 -3.437816 0.957057 -0.015022 5 1 0 -3.454333 -0.959418 -1.031527 6 1 0 -3.232582 -1.070676 0.754289 7 1 0 -4.216439 1.160124 -0.802439 8 1 0 -3.954510 1.088826 0.973960 9 6 0 -0.811864 0.406646 -1.107929 10 1 0 0.137638 0.189979 -1.620567 11 6 0 -1.270475 1.722191 -0.996010 12 1 0 -0.686919 2.551300 -1.424497 13 1 0 -2.624388 3.013709 0.090326 14 1 0 -1.045239 -1.596671 -0.309797 15 6 0 -1.406681 1.429561 1.713632 16 1 0 -2.322723 1.703145 2.242983 17 6 0 -0.890836 0.127697 1.561107 18 1 0 -1.313625 -0.786623 1.987572 19 6 0 -0.254050 2.368209 1.654536 20 6 0 0.583872 0.264148 1.391226 21 8 0 -0.123590 3.578290 1.746968 22 8 0 1.505402 -0.519351 1.228057 23 8 0 0.928923 1.628391 1.451409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491125 0.000000 3 C 2.519363 2.715180 0.000000 4 C 1.522990 2.523454 1.490494 0.000000 5 H 1.126220 2.118631 3.249435 2.169431 0.000000 6 H 1.122274 2.151276 3.298538 2.178455 1.802967 7 H 2.173627 3.277372 2.126148 1.125841 2.264011 8 H 2.177982 3.285493 2.151016 1.123574 2.909889 9 C 2.496249 1.393408 2.395974 2.897071 2.975670 10 H 3.476360 2.173152 3.396492 3.993752 3.817112 11 C 2.887983 2.393752 1.392576 2.499027 3.458543 12 H 3.983956 3.394915 2.171475 3.477882 4.487555 13 H 3.513013 3.805972 1.102595 2.214177 4.211068 14 H 2.208643 1.102731 3.807767 3.511815 2.594363 15 C 3.077803 2.906909 2.175180 2.708692 4.175643 16 H 3.297325 3.583839 2.423143 2.626531 4.369462 17 C 2.740300 2.150164 2.922937 3.107913 3.804613 18 H 2.707022 2.384633 3.653459 3.400439 3.705057 19 C 4.310846 3.787601 2.809745 3.862012 5.341333 20 C 3.919760 2.845254 3.742354 4.316437 4.865587 21 O 5.290866 4.865444 3.350090 4.578161 6.277314 22 O 4.657114 3.386680 4.805280 5.306640 5.467938 23 O 4.689166 3.744771 3.679772 4.655053 5.663449 6 7 8 9 10 6 H 0.000000 7 H 2.892724 0.000000 8 H 2.287550 1.797021 0.000000 9 C 3.392671 3.500312 3.830907 0.000000 10 H 4.311332 4.535252 4.927998 1.100590 0.000000 11 C 3.835821 3.005345 3.389096 1.397679 2.172677 12 H 4.934190 3.844456 4.309127 2.171490 2.508819 13 H 4.182457 2.601429 2.501041 3.393794 4.304578 14 H 2.488658 4.230736 4.162184 2.169046 2.511860 15 C 3.241210 3.781264 2.674817 3.059635 3.877934 16 H 3.276910 3.627069 2.156510 3.897719 4.823906 17 C 2.751513 4.208550 3.264139 2.684735 3.344352 18 H 2.298710 4.472171 3.393963 3.355261 4.009811 19 C 4.637675 4.816298 3.974092 3.433671 3.952772 20 C 4.093014 5.353310 4.631534 2.866035 3.045574 21 O 5.680153 5.394295 4.633672 4.322439 4.784264 22 O 4.793423 6.299446 5.697493 3.418190 3.238609 23 O 5.008899 5.636831 4.936295 3.327643 3.483131 11 12 13 14 15 11 C 0.000000 12 H 1.100709 0.000000 13 H 2.163614 2.502459 0.000000 14 H 3.396537 4.310060 4.889726 0.000000 15 C 2.728799 3.409430 2.574385 3.658277 0.000000 16 H 3.405681 4.104343 2.538211 4.363191 1.092792 17 C 3.037332 3.850879 3.673890 2.549032 1.408620 18 H 3.898432 4.814219 4.445240 2.450737 2.234989 19 C 2.911332 3.114698 2.912375 4.494981 1.487652 20 C 3.356096 3.843731 4.421013 3.001688 2.329041 21 O 3.504907 3.380864 3.052410 5.644462 2.502892 22 O 4.204340 4.612073 5.552667 3.167236 3.537551 23 O 3.291809 3.425426 4.049404 4.171354 2.358673 16 17 18 19 20 16 H 0.000000 17 C 2.235462 0.000000 18 H 2.698602 1.093894 0.000000 19 C 2.251219 2.331120 3.344634 0.000000 20 C 3.353281 1.490719 2.249499 2.280026 0.000000 21 O 2.932300 3.539747 4.530623 1.220599 3.407432 22 O 4.541376 2.504306 2.931759 3.408161 1.220538 23 O 3.347444 2.361280 3.338980 1.409970 1.408490 21 22 23 21 O 0.000000 22 O 4.439995 0.000000 23 O 2.235452 2.234953 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420568 0.696856 -0.546753 2 6 0 -1.333710 1.363471 0.226435 3 6 0 -1.268619 -1.347067 0.371169 4 6 0 -2.376050 -0.823941 -0.478246 5 1 0 -3.400490 1.055029 -0.122681 6 1 0 -2.392081 1.033045 -1.617110 7 1 0 -3.346724 -1.207361 -0.055992 8 1 0 -2.298346 -1.250296 -1.514876 9 6 0 -0.857773 0.778350 1.398059 10 1 0 -0.369778 1.387562 2.173958 11 6 0 -0.826849 -0.617046 1.471704 12 1 0 -0.317726 -1.117037 2.309775 13 1 0 -1.083803 -2.433036 0.323932 14 1 0 -1.219380 2.447745 0.061228 15 6 0 0.274860 -0.710507 -1.023059 16 1 0 -0.161639 -1.361808 -1.784288 17 6 0 0.276031 0.698068 -1.034191 18 1 0 -0.123219 1.336168 -1.827936 19 6 0 1.465498 -1.144364 -0.243792 20 6 0 1.462880 1.135659 -0.245429 21 8 0 1.949841 -2.223013 0.059177 22 8 0 1.939437 2.216969 0.060146 23 8 0 2.153096 -0.002316 0.215503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567017 0.8602879 0.6522436 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7450322570 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.512805774648E-01 A.U. after 15 cycles Convg = 0.4468D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.18D-02 Max=2.92D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.88D-03 Max=8.25D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.89D-03 Max=2.91D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.72D-04 Max=4.58D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.35D-05 Max=6.49D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.54D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.77D-06 Max=3.50D-05 LinEq1: Iter= 8 NonCon= 48 RMS=4.87D-07 Max=1.02D-05 LinEq1: Iter= 9 NonCon= 11 RMS=1.15D-07 Max=1.63D-06 LinEq1: Iter= 10 NonCon= 2 RMS=2.00D-08 Max=3.44D-07 LinEq1: Iter= 11 NonCon= 0 RMS=4.71D-09 Max=4.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176441 0.000185793 -0.000156917 2 6 -0.000089305 -0.000201907 -0.000225000 3 6 -0.000313389 -0.000427224 0.000242108 4 6 -0.000346693 0.000118856 0.000674556 5 1 -0.000136781 -0.000113983 0.000195343 6 1 0.000061187 0.000108724 0.000067262 7 1 0.000614017 -0.000144189 -0.000537293 8 1 -0.000141340 -0.000107663 -0.000456915 9 6 -0.000369531 0.000450038 0.000070478 10 1 -0.000073393 -0.000018717 -0.000096905 11 6 -0.000096342 -0.000068641 0.000086033 12 1 0.000032066 -0.000010763 0.000074880 13 1 -0.000261098 -0.000329223 0.000160516 14 1 0.000344649 0.000331840 -0.000359241 15 6 0.000809893 0.000388211 -0.000565754 16 1 0.000418800 0.000165615 -0.000055643 17 6 -0.000701245 -0.000265473 0.001212695 18 1 -0.000259630 0.000301683 -0.000343045 19 6 0.000314136 -0.000478361 -0.000138187 20 6 0.000015053 0.000172521 0.000069868 21 8 0.000035933 -0.000056644 0.000006560 22 8 0.000013809 0.000045674 0.000159182 23 8 -0.000047238 -0.000046166 -0.000084582 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212695 RMS 0.000321893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000312396 RMS 0.000092201 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03382 0.00052 0.00201 0.00426 0.00498 Eigenvalues --- 0.00557 0.00671 0.00824 0.00872 0.00966 Eigenvalues --- 0.01050 0.01243 0.01254 0.01406 0.01423 Eigenvalues --- 0.01719 0.01765 0.01901 0.02098 0.02147 Eigenvalues --- 0.02602 0.02653 0.02718 0.02796 0.03153 Eigenvalues --- 0.04304 0.04851 0.05442 0.05571 0.06372 Eigenvalues --- 0.06453 0.07102 0.07347 0.10810 0.10899 Eigenvalues --- 0.10961 0.12005 0.13227 0.16149 0.20487 Eigenvalues --- 0.23483 0.24032 0.26175 0.26371 0.28082 Eigenvalues --- 0.28424 0.30102 0.31604 0.33139 0.34117 Eigenvalues --- 0.34282 0.34903 0.35685 0.36016 0.37791 Eigenvalues --- 0.38254 0.38930 0.47489 0.50095 0.57293 Eigenvalues --- 0.60292 1.17433 1.18160 Eigenvectors required to have negative eigenvalues: R8 R13 R23 R22 R7 1 -0.37229 -0.36196 -0.23477 -0.22063 -0.21875 R14 R17 R9 D115 D74 1 -0.17650 -0.15464 -0.14913 -0.12282 -0.12068 RFO step: Lambda0=3.306586793D-07 Lambda=-3.74696590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02377187 RMS(Int)= 0.00054140 Iteration 2 RMS(Cart)= 0.00036924 RMS(Int)= 0.00029009 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00029009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81782 -0.00018 0.00000 -0.00106 -0.00064 2.81718 R2 2.87803 -0.00027 0.00000 -0.00021 0.00010 2.87814 R3 2.12825 -0.00004 0.00000 -0.00022 -0.00022 2.12802 R4 2.12079 -0.00002 0.00000 0.00033 0.00033 2.12112 R5 2.63316 -0.00005 0.00000 -0.00069 -0.00070 2.63246 R6 2.08386 -0.00016 0.00000 -0.00071 -0.00049 2.08337 R7 5.49326 -0.00014 0.00000 0.01431 0.01319 5.50645 R8 4.06322 0.00019 0.00000 0.01997 0.01966 4.08288 R9 4.50630 0.00007 0.00000 0.02153 0.02159 4.52790 R10 2.81662 -0.00030 0.00000 -0.00009 0.00042 2.81704 R11 2.63159 -0.00027 0.00000 0.00063 0.00081 2.63240 R12 2.08360 -0.00016 0.00000 -0.00049 -0.00022 2.08338 R13 4.11049 0.00004 0.00000 -0.02129 -0.02171 4.08878 R14 4.57908 -0.00013 0.00000 -0.04044 -0.04036 4.53871 R15 2.12753 -0.00007 0.00000 0.00040 0.00040 2.12793 R16 2.12325 -0.00020 0.00000 -0.00195 -0.00141 2.12183 R17 5.11869 0.00003 0.00000 0.02866 0.02816 5.14684 R18 5.05467 0.00010 0.00000 0.07205 0.07202 5.12669 R19 2.07981 -0.00001 0.00000 0.00007 0.00007 2.07988 R20 2.64123 -0.00031 0.00000 -0.00082 -0.00064 2.64059 R21 2.08004 -0.00002 0.00000 -0.00013 -0.00013 2.07991 R22 4.86488 -0.00008 0.00000 -0.02268 -0.02250 4.84239 R23 4.81697 0.00007 0.00000 0.01941 0.01966 4.83664 R24 2.06508 -0.00023 0.00000 0.00010 0.00056 2.06564 R25 2.66191 -0.00030 0.00000 -0.00025 -0.00016 2.66174 R26 2.81125 -0.00001 0.00000 0.00253 0.00240 2.81366 R27 2.06716 -0.00029 0.00000 -0.00170 -0.00132 2.06584 R28 2.81705 0.00005 0.00000 -0.00236 -0.00236 2.81469 R29 2.30660 -0.00005 0.00000 -0.00006 -0.00006 2.30654 R30 2.66446 -0.00017 0.00000 -0.00169 -0.00155 2.66291 R31 2.30648 -0.00004 0.00000 0.00004 0.00004 2.30652 R32 2.66166 -0.00022 0.00000 0.00068 0.00090 2.66255 A1 1.98426 -0.00004 0.00000 -0.00184 -0.00173 1.98252 A2 1.87211 0.00004 0.00000 0.00318 0.00303 1.87514 A3 1.91997 0.00005 0.00000 0.00080 0.00088 1.92084 A4 1.90294 0.00001 0.00000 0.00086 0.00102 1.90396 A5 1.91908 -0.00002 0.00000 -0.00035 -0.00057 1.91851 A6 1.86079 -0.00003 0.00000 -0.00263 -0.00261 1.85817 A7 2.09120 -0.00006 0.00000 0.00204 0.00210 2.09330 A8 2.02357 0.00002 0.00000 0.00452 0.00460 2.02816 A9 1.43185 0.00005 0.00000 0.00529 0.00519 1.43703 A10 1.67431 -0.00001 0.00000 -0.01684 -0.01713 1.65718 A11 1.48887 -0.00002 0.00000 -0.03459 -0.03455 1.45432 A12 2.09838 0.00004 0.00000 -0.00390 -0.00398 2.09441 A13 1.44326 -0.00002 0.00000 -0.01166 -0.01154 1.43173 A14 1.67831 0.00003 0.00000 0.00866 0.00854 1.68685 A15 2.14860 -0.00004 0.00000 0.00969 0.00904 2.15764 A16 2.18922 -0.00005 0.00000 0.00129 0.00099 2.19021 A17 1.39952 0.00008 0.00000 0.02020 0.02051 1.42003 A18 0.85081 -0.00010 0.00000 -0.00305 -0.00273 0.84808 A19 2.09681 -0.00004 0.00000 -0.00320 -0.00306 2.09375 A20 2.03287 0.00001 0.00000 -0.00320 -0.00314 2.02974 A21 1.40466 0.00014 0.00000 0.03515 0.03525 1.43991 A22 2.09094 0.00001 0.00000 0.00251 0.00228 2.09321 A23 1.69918 0.00000 0.00000 -0.00807 -0.00828 1.69091 A24 2.16669 -0.00005 0.00000 -0.00450 -0.00515 2.16154 A25 1.44983 -0.00003 0.00000 -0.02115 -0.02081 1.42902 A26 1.97994 0.00007 0.00000 0.00190 0.00149 1.98143 A27 1.90895 -0.00002 0.00000 -0.00389 -0.00429 1.90466 A28 1.91711 -0.00004 0.00000 0.00138 0.00142 1.91854 A29 1.54854 0.00002 0.00000 0.00052 0.00019 1.54873 A30 1.88318 -0.00006 0.00000 -0.00680 -0.00666 1.87652 A31 1.91901 0.00003 0.00000 0.00158 0.00177 1.92078 A32 1.85087 0.00001 0.00000 0.00593 0.00641 1.85728 A33 2.77480 -0.00003 0.00000 -0.01177 -0.01237 2.76243 A34 2.10805 0.00001 0.00000 -0.00083 -0.00076 2.10729 A35 2.06133 0.00000 0.00000 0.00179 0.00167 2.06300 A36 2.10096 -0.00001 0.00000 -0.00073 -0.00070 2.10026 A37 2.06543 0.00004 0.00000 -0.00185 -0.00179 2.06364 A38 2.10636 -0.00003 0.00000 0.00072 0.00069 2.10705 A39 2.09885 -0.00001 0.00000 0.00111 0.00105 2.09990 A40 1.09350 -0.00008 0.00000 -0.00114 -0.00090 1.09260 A41 0.92963 -0.00008 0.00000 -0.00471 -0.00436 0.92526 A42 1.25631 -0.00012 0.00000 -0.00824 -0.00780 1.24852 A43 1.53122 -0.00010 0.00000 0.00111 0.00138 1.53260 A44 2.09857 0.00002 0.00000 0.02558 0.02550 2.12407 A45 2.01064 -0.00004 0.00000 -0.02122 -0.02091 1.98973 A46 0.89716 -0.00011 0.00000 -0.00964 -0.00952 0.88764 A47 1.87370 0.00002 0.00000 0.00443 0.00384 1.87754 A48 1.71814 0.00011 0.00000 0.02270 0.02313 1.74127 A49 0.86352 -0.00008 0.00000 -0.00211 -0.00197 0.86156 A50 1.29141 0.00007 0.00000 0.01478 0.01489 1.30630 A51 1.61509 -0.00002 0.00000 -0.01837 -0.01847 1.59662 A52 2.29923 0.00003 0.00000 0.01712 0.01696 2.31619 A53 0.99257 -0.00010 0.00000 -0.00815 -0.00799 0.98458 A54 0.88587 0.00012 0.00000 0.02341 0.02361 0.90948 A55 1.77332 -0.00008 0.00000 -0.03196 -0.03188 1.74144 A56 2.51054 0.00008 0.00000 0.03244 0.03200 2.54253 A57 1.32316 -0.00006 0.00000 -0.02848 -0.02815 1.29501 A58 2.30994 -0.00001 0.00000 0.00868 0.00746 2.31741 A59 1.52396 0.00016 0.00000 0.03611 0.03638 1.56033 A60 2.20285 -0.00001 0.00000 -0.00093 -0.00105 2.20180 A61 2.10687 0.00001 0.00000 -0.00274 -0.00302 2.10385 A62 1.87036 -0.00004 0.00000 -0.00247 -0.00218 1.86818 A63 1.76705 0.00002 0.00000 -0.01679 -0.01646 1.75058 A64 2.32198 -0.00009 0.00000 -0.00245 -0.00366 2.31832 A65 1.26328 0.00008 0.00000 0.02055 0.02077 1.28405 A66 1.60901 0.00000 0.00000 -0.03284 -0.03235 1.57665 A67 2.20030 0.00001 0.00000 0.00126 0.00153 2.20182 A68 1.86504 -0.00003 0.00000 0.00206 0.00190 1.86694 A69 2.09819 0.00004 0.00000 0.00433 0.00413 2.10233 A70 2.35368 0.00000 0.00000 -0.00146 -0.00133 2.35235 A71 1.90151 0.00010 0.00000 0.00110 0.00085 1.90236 A72 2.02797 -0.00009 0.00000 0.00034 0.00047 2.02844 A73 2.35095 0.00001 0.00000 0.00088 0.00091 2.35186 A74 1.90301 0.00008 0.00000 -0.00018 -0.00024 1.90278 A75 2.02919 -0.00009 0.00000 -0.00071 -0.00068 2.02851 A76 1.88477 -0.00011 0.00000 -0.00042 -0.00030 1.88447 D1 -0.57465 0.00003 0.00000 0.01292 0.01288 -0.56177 D2 2.95911 0.00003 0.00000 0.00670 0.00642 2.96553 D3 0.76595 0.00005 0.00000 0.00181 0.00184 0.76780 D4 1.18108 0.00004 0.00000 0.01336 0.01300 1.19408 D5 1.62052 -0.00005 0.00000 0.00275 0.00231 1.62283 D6 1.53043 0.00004 0.00000 0.01506 0.01519 1.54562 D7 -1.21899 0.00004 0.00000 0.00884 0.00872 -1.21027 D8 2.87103 0.00006 0.00000 0.00395 0.00415 2.87518 D9 -2.99702 0.00005 0.00000 0.01550 0.01530 -2.98172 D10 -2.55759 -0.00004 0.00000 0.00488 0.00462 -2.55297 D11 -2.73546 0.00004 0.00000 0.01411 0.01423 -2.72123 D12 0.79831 0.00004 0.00000 0.00789 0.00776 0.80607 D13 -1.39485 0.00007 0.00000 0.00300 0.00319 -1.39167 D14 -0.97972 0.00006 0.00000 0.01455 0.01434 -0.96538 D15 -0.54029 -0.00003 0.00000 0.00394 0.00366 -0.53663 D16 0.01952 -0.00004 0.00000 -0.01881 -0.01882 0.00070 D17 2.12267 -0.00008 0.00000 -0.02899 -0.02935 2.09331 D18 -2.13589 -0.00010 0.00000 -0.02329 -0.02329 -2.15918 D19 -0.82857 -0.00003 0.00000 0.00042 0.00051 -0.82806 D20 -2.06814 -0.00007 0.00000 -0.02225 -0.02226 -2.09040 D21 0.03501 -0.00011 0.00000 -0.03243 -0.03279 0.00222 D22 2.05964 -0.00013 0.00000 -0.02674 -0.02673 2.03291 D23 -2.91623 -0.00006 0.00000 -0.00302 -0.00293 -2.91916 D24 2.18080 -0.00002 0.00000 -0.01937 -0.01937 2.16143 D25 -1.99923 -0.00006 0.00000 -0.02955 -0.02990 -2.02914 D26 0.02540 -0.00008 0.00000 -0.02386 -0.02384 0.00156 D27 1.33272 -0.00001 0.00000 -0.00015 -0.00004 1.33267 D28 -2.72529 0.00003 0.00000 0.00097 0.00078 -2.72451 D29 0.58720 0.00001 0.00000 -0.00049 -0.00052 0.58669 D30 0.00721 0.00002 0.00000 0.00943 0.00949 0.01670 D31 -2.96348 0.00001 0.00000 0.00796 0.00820 -2.95528 D32 2.22373 -0.00004 0.00000 0.00250 0.00240 2.22613 D33 -0.74696 -0.00005 0.00000 0.00103 0.00111 -0.74586 D34 1.80444 0.00003 0.00000 0.01506 0.01528 1.81972 D35 -1.16625 0.00002 0.00000 0.01359 0.01398 -1.15227 D36 1.72295 0.00014 0.00000 0.04095 0.04114 1.76409 D37 -1.24773 0.00012 0.00000 0.03948 0.03984 -1.20789 D38 -1.12500 0.00005 0.00000 0.00529 0.00534 -1.11965 D39 -0.46160 -0.00001 0.00000 -0.00027 -0.00025 -0.46185 D40 -0.16109 -0.00002 0.00000 -0.00219 -0.00222 -0.16331 D41 -1.13473 0.00006 0.00000 0.00834 0.00823 -1.12650 D42 0.12400 -0.00008 0.00000 -0.03044 -0.03075 0.09325 D43 -2.63505 -0.00007 0.00000 -0.03373 -0.03376 -2.66881 D44 0.99747 -0.00002 0.00000 0.00899 0.00908 1.00655 D45 1.66086 -0.00008 0.00000 0.00343 0.00350 1.66436 D46 1.96137 -0.00009 0.00000 0.00151 0.00152 1.96289 D47 0.98773 0.00000 0.00000 0.01204 0.01198 0.99971 D48 2.24647 -0.00014 0.00000 -0.02675 -0.02701 2.21945 D49 -0.51259 -0.00014 0.00000 -0.03003 -0.03002 -0.54261 D50 3.12888 0.00000 0.00000 -0.00440 -0.00435 3.12453 D51 -2.49091 -0.00006 0.00000 -0.00996 -0.00994 -2.50085 D52 -2.19040 -0.00008 0.00000 -0.01189 -0.01191 -2.20231 D53 3.11915 0.00001 0.00000 -0.00136 -0.00146 3.11769 D54 -1.90531 -0.00013 0.00000 -0.04014 -0.04045 -1.94575 D55 1.61883 -0.00012 0.00000 -0.04343 -0.04346 1.57537 D56 -2.70854 0.00011 0.00000 0.05578 0.05577 -2.65277 D57 -2.04515 0.00005 0.00000 0.05022 0.05018 -1.99497 D58 -1.74464 0.00004 0.00000 0.04829 0.04821 -1.69643 D59 -2.71828 0.00012 0.00000 0.05882 0.05866 -2.65962 D60 -1.45954 -0.00002 0.00000 0.02004 0.01967 -1.43987 D61 2.06459 -0.00001 0.00000 0.01675 0.01666 2.08125 D62 -2.99970 -0.00006 0.00000 -0.04477 -0.04462 -3.04432 D63 -0.88904 -0.00012 0.00000 -0.04425 -0.04417 -0.93321 D64 0.54524 0.00007 0.00000 0.01550 0.01552 0.56076 D65 -1.57242 0.00009 0.00000 0.02399 0.02465 -1.54777 D66 2.69960 0.00009 0.00000 0.01987 0.01980 2.71941 D67 -2.96955 0.00001 0.00000 0.00492 0.00502 -2.96453 D68 1.19598 0.00003 0.00000 0.01341 0.01415 1.21013 D69 -0.81519 0.00003 0.00000 0.00930 0.00931 -0.80588 D70 -1.62077 0.00005 0.00000 0.00073 0.00111 -1.61967 D71 2.54475 0.00007 0.00000 0.00922 0.01024 2.55499 D72 0.53359 0.00007 0.00000 0.00510 0.00540 0.53898 D73 -0.58352 -0.00004 0.00000 -0.00332 -0.00341 -0.58693 D74 2.72719 -0.00004 0.00000 -0.00329 -0.00322 2.72397 D75 2.94366 0.00003 0.00000 0.00887 0.00868 2.95233 D76 -0.02882 0.00002 0.00000 0.00891 0.00887 -0.01995 D77 1.13178 0.00005 0.00000 0.01532 0.01505 1.14684 D78 -1.84069 0.00004 0.00000 0.01536 0.01525 -1.82545 D79 1.15067 0.00010 0.00000 0.04011 0.03990 1.19056 D80 -1.82181 0.00010 0.00000 0.04014 0.04009 -1.78172 D81 -0.99543 -0.00002 0.00000 -0.00711 -0.00692 -1.00236 D82 -2.53345 0.00002 0.00000 -0.00144 -0.00157 -2.53502 D83 -0.94247 -0.00013 0.00000 -0.04978 -0.04989 -0.99236 D84 0.99547 -0.00012 0.00000 -0.04232 -0.04188 0.95359 D85 0.44667 0.00003 0.00000 0.00046 0.00045 0.44712 D86 2.62769 0.00007 0.00000 0.01324 0.01314 2.64082 D87 -2.17506 -0.00004 0.00000 -0.03655 -0.03628 -2.21134 D88 0.04240 -0.00006 0.00000 -0.03391 -0.03390 0.00849 D89 2.06367 -0.00012 0.00000 -0.04781 -0.04792 2.01575 D90 -2.17394 0.00015 0.00000 0.07124 0.07093 -2.10301 D91 0.00708 0.00019 0.00000 0.08402 0.08361 0.09069 D92 1.48751 0.00007 0.00000 0.03423 0.03420 1.52171 D93 -2.57821 0.00006 0.00000 0.03686 0.03657 -2.54164 D94 -0.55694 -0.00001 0.00000 0.02297 0.02256 -0.53438 D95 0.00328 -0.00001 0.00000 -0.00310 -0.00309 0.00019 D96 2.97651 0.00000 0.00000 -0.00317 -0.00332 2.97319 D97 -2.96813 -0.00002 0.00000 -0.00455 -0.00438 -2.97251 D98 0.00510 -0.00002 0.00000 -0.00462 -0.00461 0.00050 D99 -0.09526 0.00022 0.00000 0.08441 0.08442 -0.01085 D100 -1.83464 0.00016 0.00000 0.05164 0.05196 -1.78268 D101 1.81989 0.00012 0.00000 0.03523 0.03552 1.85541 D102 0.43536 0.00011 0.00000 0.06735 0.06695 0.50231 D103 -1.30401 0.00005 0.00000 0.03458 0.03449 -1.26952 D104 2.35051 0.00002 0.00000 0.01817 0.01805 2.36857 D105 0.82821 0.00008 0.00000 0.06685 0.06639 0.89460 D106 -0.91116 0.00002 0.00000 0.03408 0.03393 -0.87723 D107 2.74337 -0.00001 0.00000 0.01766 0.01750 2.76086 D108 -0.13879 0.00029 0.00000 0.11246 0.11282 -0.02597 D109 -1.87816 0.00024 0.00000 0.07969 0.08036 -1.79780 D110 1.77637 0.00020 0.00000 0.06328 0.06392 1.84029 D111 1.69131 0.00017 0.00000 0.07218 0.07185 1.76316 D112 -0.04806 0.00012 0.00000 0.03941 0.03940 -0.00867 D113 -2.67672 0.00008 0.00000 0.02299 0.02296 -2.65377 D114 -1.92650 0.00010 0.00000 0.05814 0.05773 -1.86877 D115 2.61731 0.00004 0.00000 0.02537 0.02528 2.64259 D116 -0.01135 0.00001 0.00000 0.00896 0.00884 -0.00251 D117 2.33332 -0.00007 0.00000 -0.00602 -0.00639 2.32693 D118 -0.81603 -0.00008 0.00000 -0.00809 -0.00834 -0.82436 D119 1.22193 -0.00004 0.00000 -0.01643 -0.01632 1.20561 D120 -1.92742 -0.00005 0.00000 -0.01851 -0.01827 -1.94568 D121 1.24736 0.00007 0.00000 0.01537 0.01539 1.26275 D122 -1.90199 0.00005 0.00000 0.01330 0.01345 -1.88855 D123 0.69792 0.00015 0.00000 0.02028 0.02089 0.71881 D124 -2.45143 0.00014 0.00000 0.01821 0.01894 -2.43249 D125 0.82840 -0.00004 0.00000 -0.02605 -0.02579 0.80261 D126 -2.32094 -0.00005 0.00000 -0.02812 -0.02774 -2.34868 D127 -0.42376 -0.00007 0.00000 -0.01602 -0.01621 -0.43997 D128 2.71008 -0.00008 0.00000 -0.01809 -0.01815 2.69192 D129 -3.12063 0.00001 0.00000 -0.00350 -0.00367 -3.12430 D130 0.01321 0.00000 0.00000 -0.00557 -0.00562 0.00759 D131 -1.17965 -0.00007 0.00000 -0.01849 -0.01866 -1.19831 D132 1.97124 -0.00007 0.00000 -0.01765 -0.01780 1.95344 D133 -0.76272 -0.00012 0.00000 -0.02814 -0.02844 -0.79116 D134 2.38817 -0.00012 0.00000 -0.02729 -0.02758 2.36059 D135 3.13826 -0.00001 0.00000 -0.01041 -0.01018 3.12808 D136 0.00597 -0.00001 0.00000 -0.00956 -0.00932 -0.00335 D137 0.47359 -0.00004 0.00000 -0.02464 -0.02462 0.44897 D138 -2.65870 -0.00004 0.00000 -0.02379 -0.02376 -2.68246 D139 -0.00941 -0.00001 0.00000 -0.00048 -0.00027 -0.00968 D140 3.12605 -0.00001 0.00000 -0.00213 -0.00182 3.12424 D141 0.00233 0.00001 0.00000 0.00608 0.00579 0.00811 D142 -3.13189 0.00001 0.00000 0.00674 0.00646 -3.12544 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.115097 0.001800 NO RMS Displacement 0.023699 0.001200 NO Predicted change in Energy=-2.159903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928839 -0.487114 -0.152448 2 6 0 -1.460032 -0.570221 -0.393578 3 6 0 -2.378555 1.972912 -0.151712 4 6 0 -3.444379 0.939531 -0.016182 5 1 0 -3.442393 -0.982646 -1.023549 6 1 0 -3.203543 -1.081761 0.759045 7 1 0 -4.209018 1.133891 -0.819642 8 1 0 -3.976784 1.061926 0.964788 9 6 0 -0.815693 0.433837 -1.112777 10 1 0 0.133200 0.232811 -1.632941 11 6 0 -1.288720 1.742768 -0.988225 12 1 0 -0.716141 2.582893 -1.409829 13 1 0 -2.663475 3.005519 0.109064 14 1 0 -1.011968 -1.575381 -0.327701 15 6 0 -1.395719 1.451380 1.703979 16 1 0 -2.300030 1.753239 2.238715 17 6 0 -0.908149 0.136519 1.572124 18 1 0 -1.361927 -0.764815 1.992551 19 6 0 -0.219942 2.361994 1.631686 20 6 0 0.569717 0.234680 1.414665 21 8 0 -0.062684 3.570316 1.702516 22 8 0 1.474903 -0.572709 1.278570 23 8 0 0.946038 1.592021 1.449096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490786 0.000000 3 C 2.520822 2.714721 0.000000 4 C 1.523045 2.521788 1.490714 0.000000 5 H 1.126102 2.120545 3.259935 2.170151 0.000000 6 H 1.122447 2.151754 3.292585 2.178211 1.801253 7 H 2.170637 3.262278 2.121482 1.126054 2.260315 8 H 2.178515 3.292886 2.151931 1.122826 2.901608 9 C 2.497153 1.393038 2.394772 2.892791 2.985622 10 H 3.476527 2.172389 3.395719 3.989040 3.825384 11 C 2.891520 2.394341 1.393004 2.497383 3.473821 12 H 3.987729 3.395331 2.172223 3.476517 4.504967 13 H 3.512448 3.806158 1.102479 2.212194 4.218410 14 H 2.211206 1.102473 3.806431 3.512613 2.596633 15 C 3.091042 2.913890 2.163690 2.723592 4.189602 16 H 3.336502 3.610129 2.401784 2.656354 4.408223 17 C 2.728783 2.160565 2.916513 3.098388 3.796372 18 H 2.670834 2.396060 3.623058 3.358037 3.670510 19 C 4.317253 3.773248 2.826925 3.890484 5.349867 20 C 3.900862 2.835046 3.763947 4.319387 4.850133 21 O 5.302685 4.846673 3.369439 4.616364 6.291528 22 O 4.631207 3.377858 4.834773 5.306843 5.444960 23 O 4.680002 3.722890 3.709526 4.674243 5.656960 6 7 8 9 10 6 H 0.000000 7 H 2.900405 0.000000 8 H 2.288148 1.800918 0.000000 9 C 3.391546 3.477163 3.834484 0.000000 10 H 4.310865 4.508688 4.932302 1.100627 0.000000 11 C 3.833727 2.987858 3.391681 1.397342 2.171977 12 H 4.931620 3.827286 4.310910 2.171771 2.508794 13 H 4.173728 2.598883 2.496918 3.394222 4.306261 14 H 2.495532 4.219395 4.173254 2.166062 2.506914 15 C 3.252374 3.792640 2.712928 3.050564 3.867498 16 H 3.323099 3.658057 2.216373 3.895713 4.818925 17 C 2.722892 4.196551 3.262170 2.702895 3.371369 18 H 2.239094 4.429385 3.351232 3.373159 4.046586 19 C 4.639270 4.840452 4.030979 3.406580 3.913556 20 C 4.049734 5.351357 4.642994 2.889115 3.078710 21 O 5.691832 5.430427 4.707063 4.281401 4.722561 22 O 4.734648 6.294596 5.700121 3.460997 3.305439 23 O 4.984406 5.650811 4.974910 3.317873 3.465128 11 12 13 14 15 11 C 0.000000 12 H 1.100639 0.000000 13 H 2.165303 2.505545 0.000000 14 H 3.394553 4.306943 4.889057 0.000000 15 C 2.710041 3.382004 2.562480 3.665552 0.000000 16 H 3.381716 4.063116 2.497140 4.396056 1.093088 17 C 3.046352 3.861821 3.667816 2.559437 1.408534 18 H 3.895941 4.816678 4.411005 2.482551 2.235159 19 C 2.896492 3.089632 2.950145 4.468716 1.488924 20 C 3.391459 3.891697 4.453726 2.968819 2.329592 21 O 3.476087 3.329970 3.101967 5.612585 2.503372 22 O 4.258802 4.688922 5.594428 3.125697 3.538132 23 O 3.310197 3.452263 4.101493 4.125921 2.359781 16 17 18 19 20 16 H 0.000000 17 C 2.235053 0.000000 18 H 2.698376 1.093196 0.000000 19 C 2.250741 2.330217 3.348326 0.000000 20 C 3.349706 1.489469 2.250376 2.279501 0.000000 21 O 2.931722 3.538753 4.534921 1.220569 3.407236 22 O 4.536743 2.503620 2.931600 3.407297 1.220557 23 O 3.344615 2.360430 3.343160 1.409151 1.408963 21 22 23 21 O 0.000000 22 O 4.439432 0.000000 23 O 2.235037 2.234912 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404532 0.749465 -0.523703 2 6 0 -1.310024 1.358974 0.284377 3 6 0 -1.296898 -1.355586 0.310833 4 6 0 -2.397114 -0.773496 -0.509485 5 1 0 -3.381251 1.116949 -0.100525 6 1 0 -2.355659 1.122324 -1.581283 7 1 0 -3.370908 -1.143264 -0.081705 8 1 0 -2.342856 -1.165692 -1.560188 9 6 0 -0.849649 0.713818 1.429970 10 1 0 -0.355278 1.279799 2.234112 11 6 0 -0.843089 -0.683444 1.443415 12 1 0 -0.343794 -1.228848 2.258674 13 1 0 -1.140115 -2.442786 0.216619 14 1 0 -1.166807 2.445963 0.168658 15 6 0 0.276476 -0.705175 -1.024463 16 1 0 -0.147082 -1.351192 -1.797833 17 6 0 0.277064 0.703357 -1.026867 18 1 0 -0.139259 1.347160 -1.806143 19 6 0 1.466847 -1.140626 -0.243250 20 6 0 1.466722 1.138875 -0.243570 21 8 0 1.949784 -2.220474 0.057564 22 8 0 1.948669 2.218958 0.057939 23 8 0 2.155070 -0.000657 0.217755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574651 0.8582465 0.6510536 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6230579201 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.514977144157E-01 A.U. after 15 cycles Convg = 0.3095D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.36D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 48 RMS=3.71D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.97D-08 Max=7.88D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.33D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.74D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097287 0.000053786 -0.000024136 2 6 -0.000104503 -0.000049542 0.000044936 3 6 -0.000116581 -0.000099253 0.000055928 4 6 0.000072280 0.000060642 0.000100651 5 1 -0.000015759 0.000011238 0.000022091 6 1 0.000007592 -0.000006135 -0.000016831 7 1 0.000078812 -0.000029002 -0.000040262 8 1 0.000010186 -0.000033414 -0.000233720 9 6 -0.000099456 0.000151534 0.000001899 10 1 -0.000014879 -0.000001516 -0.000014773 11 6 -0.000038526 -0.000072742 0.000010347 12 1 0.000001336 -0.000001091 0.000012161 13 1 -0.000045145 -0.000103939 0.000016307 14 1 0.000020730 0.000078617 -0.000049672 15 6 -0.000032984 0.000097747 -0.000001016 16 1 0.000186205 -0.000010333 -0.000000520 17 6 -0.000104887 -0.000067059 0.000188374 18 1 -0.000003710 0.000130643 -0.000046986 19 6 0.000101212 -0.000160151 -0.000053386 20 6 0.000003033 0.000080123 0.000017220 21 8 0.000011367 -0.000022871 -0.000003704 22 8 0.000000707 0.000021787 0.000022048 23 8 -0.000014317 -0.000029068 -0.000006956 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233720 RMS 0.000072841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000129000 RMS 0.000030194 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03389 0.00049 0.00202 0.00420 0.00508 Eigenvalues --- 0.00573 0.00684 0.00809 0.00873 0.00978 Eigenvalues --- 0.01055 0.01221 0.01250 0.01397 0.01402 Eigenvalues --- 0.01713 0.01775 0.01894 0.02109 0.02180 Eigenvalues --- 0.02573 0.02650 0.02712 0.02788 0.03162 Eigenvalues --- 0.04301 0.04848 0.05391 0.05526 0.06376 Eigenvalues --- 0.06470 0.07132 0.07217 0.10802 0.10912 Eigenvalues --- 0.10942 0.12003 0.13221 0.16196 0.20548 Eigenvalues --- 0.23478 0.24151 0.26181 0.26592 0.28114 Eigenvalues --- 0.28401 0.30045 0.31589 0.33112 0.34149 Eigenvalues --- 0.34305 0.34894 0.35684 0.36033 0.37824 Eigenvalues --- 0.38261 0.38966 0.47512 0.50072 0.57297 Eigenvalues --- 0.60301 1.17454 1.18174 Eigenvectors required to have negative eigenvalues: R13 R8 R23 R22 R7 1 -0.37027 -0.36413 -0.22960 -0.22501 -0.21462 R14 R17 R9 D74 D113 1 -0.17775 -0.15885 -0.14797 -0.12284 0.11956 RFO step: Lambda0=5.683998203D-10 Lambda=-1.39284092D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00540453 RMS(Int)= 0.00002666 Iteration 2 RMS(Cart)= 0.00001977 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81718 -0.00012 0.00000 -0.00048 -0.00046 2.81672 R2 2.87814 -0.00008 0.00000 -0.00015 -0.00014 2.87800 R3 2.12802 -0.00001 0.00000 0.00003 0.00003 2.12805 R4 2.12112 -0.00001 0.00000 -0.00003 -0.00003 2.12109 R5 2.63246 0.00000 0.00000 0.00002 0.00002 2.63248 R6 2.08337 -0.00005 0.00000 -0.00020 -0.00019 2.08318 R7 5.50645 -0.00006 0.00000 0.00275 0.00270 5.50915 R8 4.08288 0.00004 0.00000 0.00340 0.00339 4.08627 R9 4.52790 0.00001 0.00000 0.00593 0.00593 4.53383 R10 2.81704 -0.00013 0.00000 -0.00035 -0.00033 2.81671 R11 2.63240 -0.00008 0.00000 0.00008 0.00009 2.63249 R12 2.08338 -0.00006 0.00000 -0.00022 -0.00020 2.08319 R13 4.08878 0.00003 0.00000 -0.00243 -0.00245 4.08633 R14 4.53871 -0.00003 0.00000 -0.00469 -0.00469 4.53403 R15 2.12793 -0.00003 0.00000 0.00012 0.00012 2.12805 R16 2.12183 -0.00012 0.00000 -0.00075 -0.00072 2.12112 R17 5.14684 -0.00001 0.00000 0.00785 0.00782 5.15467 R18 5.12669 0.00001 0.00000 0.01554 0.01554 5.14223 R19 2.07988 -0.00001 0.00000 0.00001 0.00001 2.07989 R20 2.64059 -0.00012 0.00000 -0.00019 -0.00018 2.64042 R21 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R22 4.84239 -0.00002 0.00000 -0.00310 -0.00310 4.83928 R23 4.83664 0.00000 0.00000 0.00258 0.00260 4.83923 R24 2.06564 -0.00012 0.00000 -0.00030 -0.00028 2.06536 R25 2.66174 -0.00009 0.00000 -0.00009 -0.00008 2.66166 R26 2.81366 0.00000 0.00000 0.00057 0.00056 2.81422 R27 2.06584 -0.00010 0.00000 -0.00050 -0.00048 2.06536 R28 2.81469 0.00001 0.00000 -0.00044 -0.00044 2.81425 R29 2.30654 -0.00002 0.00000 0.00000 0.00000 2.30654 R30 2.66291 -0.00005 0.00000 -0.00035 -0.00035 2.66256 R31 2.30652 -0.00002 0.00000 0.00002 0.00002 2.30654 R32 2.66255 -0.00008 0.00000 -0.00001 0.00000 2.66256 A1 1.98252 0.00000 0.00000 -0.00052 -0.00051 1.98201 A2 1.87514 0.00000 0.00000 0.00032 0.00031 1.87546 A3 1.92084 0.00001 0.00000 0.00045 0.00045 1.92130 A4 1.90396 -0.00001 0.00000 -0.00018 -0.00018 1.90378 A5 1.91851 0.00000 0.00000 0.00038 0.00037 1.91888 A6 1.85817 -0.00001 0.00000 -0.00046 -0.00046 1.85771 A7 2.09330 -0.00002 0.00000 -0.00025 -0.00025 2.09305 A8 2.02816 0.00000 0.00000 0.00089 0.00090 2.02906 A9 1.43703 0.00002 0.00000 0.00272 0.00271 1.43975 A10 1.65718 0.00001 0.00000 -0.00195 -0.00197 1.65521 A11 1.45432 0.00001 0.00000 -0.00565 -0.00565 1.44867 A12 2.09441 0.00002 0.00000 -0.00049 -0.00049 2.09392 A13 1.43173 0.00000 0.00000 -0.00259 -0.00259 1.42914 A14 1.68685 0.00000 0.00000 0.00172 0.00171 1.68857 A15 2.15764 -0.00002 0.00000 0.00153 0.00149 2.15914 A16 2.19021 -0.00001 0.00000 -0.00050 -0.00051 2.18970 A17 1.42003 0.00002 0.00000 0.00411 0.00413 1.42416 A18 0.84808 -0.00003 0.00000 -0.00079 -0.00078 0.84730 A19 2.09375 -0.00002 0.00000 -0.00071 -0.00070 2.09304 A20 2.02974 0.00001 0.00000 -0.00066 -0.00066 2.02908 A21 1.43991 0.00005 0.00000 0.00846 0.00847 1.44838 A22 2.09321 0.00000 0.00000 0.00070 0.00069 2.09390 A23 1.69091 0.00000 0.00000 -0.00224 -0.00225 1.68866 A24 2.16154 -0.00003 0.00000 -0.00227 -0.00230 2.15924 A25 1.42902 0.00000 0.00000 -0.00468 -0.00466 1.42436 A26 1.98143 0.00002 0.00000 0.00056 0.00054 1.98197 A27 1.90466 -0.00001 0.00000 -0.00087 -0.00088 1.90378 A28 1.91854 -0.00001 0.00000 0.00037 0.00037 1.91890 A29 1.54873 0.00000 0.00000 0.00104 0.00102 1.54975 A30 1.87652 -0.00001 0.00000 -0.00105 -0.00104 1.87547 A31 1.92078 0.00002 0.00000 0.00051 0.00051 1.92129 A32 1.85728 -0.00001 0.00000 0.00043 0.00045 1.85773 A33 2.76243 0.00000 0.00000 -0.00292 -0.00293 2.75950 A34 2.10729 0.00000 0.00000 -0.00013 -0.00013 2.10716 A35 2.06300 0.00000 0.00000 0.00027 0.00026 2.06326 A36 2.10026 0.00000 0.00000 -0.00013 -0.00013 2.10013 A37 2.06364 0.00001 0.00000 -0.00037 -0.00037 2.06327 A38 2.10705 -0.00001 0.00000 0.00011 0.00011 2.10716 A39 2.09990 0.00000 0.00000 0.00022 0.00022 2.10012 A40 1.09260 -0.00003 0.00000 -0.00041 -0.00039 1.09221 A41 0.92526 -0.00003 0.00000 -0.00121 -0.00119 0.92407 A42 1.24852 -0.00005 0.00000 -0.00234 -0.00231 1.24620 A43 1.53260 -0.00004 0.00000 -0.00011 -0.00010 1.53250 A44 2.12407 0.00000 0.00000 0.00676 0.00676 2.13083 A45 1.98973 -0.00001 0.00000 -0.00586 -0.00584 1.98389 A46 0.88764 -0.00005 0.00000 -0.00235 -0.00234 0.88530 A47 1.87754 0.00000 0.00000 0.00008 0.00005 1.87759 A48 1.74127 0.00003 0.00000 0.00433 0.00436 1.74563 A49 0.86156 -0.00003 0.00000 -0.00087 -0.00086 0.86069 A50 1.30630 0.00003 0.00000 0.00497 0.00497 1.31127 A51 1.59662 0.00000 0.00000 -0.00470 -0.00470 1.59191 A52 2.31619 0.00000 0.00000 0.00243 0.00242 2.31861 A53 0.98458 -0.00004 0.00000 -0.00190 -0.00189 0.98269 A54 0.90948 0.00005 0.00000 0.00719 0.00720 0.91668 A55 1.74144 -0.00002 0.00000 -0.00798 -0.00797 1.73346 A56 2.54253 0.00001 0.00000 0.00677 0.00673 2.54927 A57 1.29501 0.00000 0.00000 -0.00525 -0.00523 1.28979 A58 2.31741 -0.00001 0.00000 0.00053 0.00046 2.31787 A59 1.56033 0.00005 0.00000 0.00790 0.00792 1.56825 A60 2.20180 0.00000 0.00000 -0.00010 -0.00010 2.20170 A61 2.10385 0.00001 0.00000 -0.00053 -0.00055 2.10330 A62 1.86818 -0.00002 0.00000 -0.00069 -0.00068 1.86751 A63 1.75058 0.00001 0.00000 -0.00474 -0.00472 1.74587 A64 2.31832 -0.00003 0.00000 -0.00041 -0.00047 2.31785 A65 1.28405 0.00002 0.00000 0.00547 0.00548 1.28953 A66 1.57665 0.00002 0.00000 -0.00801 -0.00799 1.56866 A67 2.20182 -0.00001 0.00000 -0.00012 -0.00010 2.20172 A68 1.86694 -0.00001 0.00000 0.00053 0.00052 1.86746 A69 2.10233 0.00002 0.00000 0.00095 0.00094 2.10327 A70 2.35235 0.00000 0.00000 -0.00031 -0.00030 2.35204 A71 1.90236 0.00003 0.00000 0.00036 0.00034 1.90270 A72 2.02844 -0.00003 0.00000 -0.00005 -0.00004 2.02840 A73 2.35186 0.00001 0.00000 0.00017 0.00017 2.35203 A74 1.90278 0.00003 0.00000 -0.00005 -0.00005 1.90272 A75 2.02851 -0.00003 0.00000 -0.00012 -0.00012 2.02839 A76 1.88447 -0.00003 0.00000 -0.00014 -0.00013 1.88434 D1 -0.56177 0.00000 0.00000 -0.00034 -0.00034 -0.56211 D2 2.96553 0.00001 0.00000 -0.00065 -0.00066 2.96487 D3 0.76780 0.00001 0.00000 -0.00164 -0.00164 0.76615 D4 1.19408 0.00001 0.00000 0.00045 0.00043 1.19451 D5 1.62283 -0.00002 0.00000 -0.00211 -0.00214 1.62069 D6 1.54562 -0.00001 0.00000 -0.00067 -0.00066 1.54496 D7 -1.21027 0.00000 0.00000 -0.00098 -0.00098 -1.21125 D8 2.87518 0.00001 0.00000 -0.00197 -0.00197 2.87322 D9 -2.98172 0.00000 0.00000 0.00012 0.00011 -2.98161 D10 -2.55297 -0.00003 0.00000 -0.00245 -0.00246 -2.55543 D11 -2.72123 -0.00001 0.00000 -0.00081 -0.00080 -2.72203 D12 0.80607 0.00000 0.00000 -0.00112 -0.00112 0.80494 D13 -1.39167 0.00001 0.00000 -0.00211 -0.00210 -1.39377 D14 -0.96538 0.00000 0.00000 -0.00002 -0.00003 -0.96541 D15 -0.53663 -0.00003 0.00000 -0.00258 -0.00260 -0.53923 D16 0.00070 0.00000 0.00000 -0.00078 -0.00078 -0.00009 D17 2.09331 -0.00001 0.00000 -0.00236 -0.00237 2.09095 D18 -2.15918 -0.00003 0.00000 -0.00213 -0.00213 -2.16131 D19 -0.82806 -0.00001 0.00000 0.00260 0.00260 -0.82546 D20 -2.09040 0.00000 0.00000 -0.00072 -0.00072 -2.09113 D21 0.00222 -0.00001 0.00000 -0.00230 -0.00231 -0.00010 D22 2.03291 -0.00003 0.00000 -0.00207 -0.00207 2.03084 D23 -2.91916 -0.00001 0.00000 0.00265 0.00266 -2.91650 D24 2.16143 0.00000 0.00000 -0.00028 -0.00028 2.16115 D25 -2.02914 0.00000 0.00000 -0.00185 -0.00187 -2.03100 D26 0.00156 -0.00002 0.00000 -0.00163 -0.00163 -0.00007 D27 1.33267 0.00000 0.00000 0.00310 0.00310 1.33578 D28 -2.72451 0.00002 0.00000 0.00109 0.00108 -2.72343 D29 0.58669 0.00001 0.00000 0.00104 0.00104 0.58773 D30 0.01670 0.00000 0.00000 0.00172 0.00172 0.01842 D31 -2.95528 -0.00001 0.00000 0.00167 0.00168 -2.95360 D32 2.22613 -0.00002 0.00000 -0.00059 -0.00060 2.22554 D33 -0.74586 -0.00002 0.00000 -0.00064 -0.00063 -0.74649 D34 1.81972 0.00000 0.00000 0.00240 0.00241 1.82212 D35 -1.15227 -0.00001 0.00000 0.00235 0.00237 -1.14990 D36 1.76409 0.00003 0.00000 0.00814 0.00815 1.77224 D37 -1.20789 0.00002 0.00000 0.00810 0.00811 -1.19978 D38 -1.11965 0.00002 0.00000 0.00264 0.00264 -1.11701 D39 -0.46185 -0.00001 0.00000 0.00107 0.00107 -0.46078 D40 -0.16331 -0.00001 0.00000 0.00094 0.00094 -0.16237 D41 -1.12650 0.00002 0.00000 0.00337 0.00336 -1.12313 D42 0.09325 0.00000 0.00000 -0.00484 -0.00486 0.08839 D43 -2.66881 -0.00001 0.00000 -0.00554 -0.00554 -2.67435 D44 1.00655 -0.00001 0.00000 0.00234 0.00234 1.00889 D45 1.66436 -0.00003 0.00000 0.00076 0.00077 1.66512 D46 1.96289 -0.00004 0.00000 0.00064 0.00064 1.96353 D47 0.99971 0.00000 0.00000 0.00306 0.00306 1.00277 D48 2.21945 -0.00003 0.00000 -0.00514 -0.00516 2.21430 D49 -0.54261 -0.00004 0.00000 -0.00584 -0.00584 -0.54845 D50 3.12453 0.00001 0.00000 -0.00035 -0.00035 3.12418 D51 -2.50085 -0.00002 0.00000 -0.00193 -0.00192 -2.50277 D52 -2.20231 -0.00002 0.00000 -0.00205 -0.00205 -2.20436 D53 3.11769 0.00001 0.00000 0.00037 0.00037 3.11806 D54 -1.94575 -0.00002 0.00000 -0.00783 -0.00785 -1.95360 D55 1.57537 -0.00002 0.00000 -0.00853 -0.00853 1.56684 D56 -2.65277 0.00002 0.00000 0.01250 0.01250 -2.64027 D57 -1.99497 -0.00001 0.00000 0.01093 0.01093 -1.98404 D58 -1.69643 -0.00001 0.00000 0.01080 0.01080 -1.68563 D59 -2.65962 0.00002 0.00000 0.01323 0.01323 -2.64639 D60 -1.43987 -0.00001 0.00000 0.00503 0.00501 -1.43487 D61 2.08125 -0.00001 0.00000 0.00433 0.00432 2.08557 D62 -3.04432 0.00000 0.00000 -0.00922 -0.00921 -3.05353 D63 -0.93321 -0.00002 0.00000 -0.00955 -0.00955 -0.94276 D64 0.56076 0.00002 0.00000 0.00147 0.00148 0.56224 D65 -1.54777 0.00002 0.00000 0.00295 0.00297 -1.54480 D66 2.71941 0.00003 0.00000 0.00275 0.00275 2.72216 D67 -2.96453 0.00000 0.00000 -0.00022 -0.00021 -2.96474 D68 1.21013 0.00000 0.00000 0.00126 0.00128 1.21141 D69 -0.80588 0.00001 0.00000 0.00106 0.00106 -0.80482 D70 -1.61967 0.00003 0.00000 -0.00085 -0.00083 -1.62049 D71 2.55499 0.00003 0.00000 0.00062 0.00066 2.55565 D72 0.53898 0.00004 0.00000 0.00043 0.00044 0.53943 D73 -0.58693 -0.00001 0.00000 -0.00083 -0.00083 -0.58776 D74 2.72397 -0.00002 0.00000 -0.00058 -0.00057 2.72340 D75 2.95233 0.00001 0.00000 0.00124 0.00123 2.95356 D76 -0.01995 0.00001 0.00000 0.00149 0.00149 -0.01847 D77 1.14684 0.00001 0.00000 0.00298 0.00297 1.14981 D78 -1.82545 0.00001 0.00000 0.00323 0.00323 -1.82222 D79 1.19056 0.00002 0.00000 0.00886 0.00884 1.19940 D80 -1.78172 0.00002 0.00000 0.00911 0.00910 -1.77262 D81 -1.00236 -0.00001 0.00000 -0.00164 -0.00163 -1.00399 D82 -2.53502 0.00002 0.00000 0.00012 0.00011 -2.53492 D83 -0.99236 -0.00003 0.00000 -0.01139 -0.01139 -1.00375 D84 0.95359 -0.00003 0.00000 -0.01035 -0.01033 0.94326 D85 0.44712 0.00000 0.00000 -0.00092 -0.00092 0.44620 D86 2.64082 0.00002 0.00000 0.00213 0.00213 2.64295 D87 -2.21134 0.00000 0.00000 -0.00881 -0.00880 -2.22014 D88 0.00849 -0.00001 0.00000 -0.00827 -0.00827 0.00022 D89 2.01575 -0.00004 0.00000 -0.01299 -0.01299 2.00276 D90 -2.10301 0.00002 0.00000 0.00923 0.00921 -2.09380 D91 0.09069 0.00003 0.00000 0.01228 0.01226 0.10295 D92 1.52171 0.00001 0.00000 0.00134 0.00134 1.52305 D93 -2.54164 0.00000 0.00000 0.00188 0.00187 -2.53978 D94 -0.53438 -0.00002 0.00000 -0.00285 -0.00285 -0.53724 D95 0.00019 0.00000 0.00000 -0.00020 -0.00020 -0.00002 D96 2.97319 0.00000 0.00000 -0.00046 -0.00047 2.97272 D97 -2.97251 0.00000 0.00000 -0.00025 -0.00024 -2.97275 D98 0.00050 -0.00001 0.00000 -0.00051 -0.00051 -0.00001 D99 -0.01085 0.00003 0.00000 0.01871 0.01871 0.00787 D100 -1.78268 0.00003 0.00000 0.01018 0.01019 -1.77249 D101 1.85541 0.00003 0.00000 0.00708 0.00710 1.86251 D102 0.50231 0.00000 0.00000 0.01433 0.01431 0.51662 D103 -1.26952 0.00000 0.00000 0.00579 0.00579 -1.26373 D104 2.36857 -0.00001 0.00000 0.00270 0.00270 2.37127 D105 0.89460 -0.00002 0.00000 0.01411 0.01410 0.90870 D106 -0.87723 -0.00002 0.00000 0.00557 0.00557 -0.87165 D107 2.76086 -0.00003 0.00000 0.00248 0.00248 2.76334 D108 -0.02597 0.00005 0.00000 0.02535 0.02536 -0.00061 D109 -1.79780 0.00005 0.00000 0.01681 0.01683 -1.78096 D110 1.84029 0.00004 0.00000 0.01372 0.01374 1.85403 D111 1.76316 0.00003 0.00000 0.01702 0.01700 1.78016 D112 -0.00867 0.00003 0.00000 0.00848 0.00848 -0.00019 D113 -2.65377 0.00003 0.00000 0.00539 0.00539 -2.64838 D114 -1.86877 0.00000 0.00000 0.01409 0.01407 -1.85470 D115 2.64259 0.00000 0.00000 0.00555 0.00554 2.64813 D116 -0.00251 0.00000 0.00000 0.00246 0.00245 -0.00006 D117 2.32693 -0.00003 0.00000 -0.00156 -0.00158 2.32534 D118 -0.82436 -0.00003 0.00000 -0.00201 -0.00202 -0.82638 D119 1.20561 -0.00001 0.00000 -0.00304 -0.00303 1.20257 D120 -1.94568 -0.00001 0.00000 -0.00349 -0.00347 -1.94916 D121 1.26275 0.00002 0.00000 0.00483 0.00482 1.26756 D122 -1.88855 0.00002 0.00000 0.00438 0.00438 -1.88416 D123 0.71881 0.00007 0.00000 0.00805 0.00810 0.72690 D124 -2.43249 0.00007 0.00000 0.00760 0.00766 -2.42482 D125 0.80261 -0.00001 0.00000 -0.00515 -0.00513 0.79748 D126 -2.34868 -0.00001 0.00000 -0.00559 -0.00557 -2.35425 D127 -0.43997 -0.00003 0.00000 -0.00402 -0.00403 -0.44400 D128 2.69192 -0.00003 0.00000 -0.00447 -0.00447 2.68745 D129 -3.12430 0.00000 0.00000 -0.00144 -0.00145 -3.12575 D130 0.00759 0.00000 0.00000 -0.00188 -0.00189 0.00571 D131 -1.19831 -0.00002 0.00000 -0.00413 -0.00414 -1.20245 D132 1.95344 -0.00002 0.00000 -0.00413 -0.00414 1.94931 D133 -0.79116 -0.00003 0.00000 -0.00609 -0.00610 -0.79726 D134 2.36059 -0.00003 0.00000 -0.00608 -0.00609 2.35450 D135 3.12808 0.00000 0.00000 -0.00227 -0.00226 3.12582 D136 -0.00335 0.00000 0.00000 -0.00227 -0.00225 -0.00560 D137 0.44897 0.00001 0.00000 -0.00480 -0.00480 0.44417 D138 -2.68246 0.00001 0.00000 -0.00480 -0.00479 -2.68725 D139 -0.00968 0.00000 0.00000 0.00045 0.00046 -0.00922 D140 3.12424 0.00000 0.00000 0.00010 0.00012 3.12435 D141 0.00811 0.00000 0.00000 0.00108 0.00106 0.00918 D142 -3.12544 0.00000 0.00000 0.00108 0.00107 -3.12437 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.026803 0.001800 NO RMS Displacement 0.005400 0.001200 NO Predicted change in Energy=-7.010562D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925990 -0.489577 -0.153883 2 6 0 -1.457041 -0.567330 -0.394419 3 6 0 -2.383393 1.972401 -0.148893 4 6 0 -3.445737 0.935325 -0.016195 5 1 0 -3.437785 -0.985423 -1.025858 6 1 0 -3.199603 -1.086550 0.756397 7 1 0 -4.208694 1.128279 -0.821679 8 1 0 -3.980743 1.054769 0.963290 9 6 0 -0.816199 0.439795 -1.112480 10 1 0 0.133073 0.242370 -1.633341 11 6 0 -1.293015 1.747072 -0.986091 12 1 0 -0.723049 2.589611 -1.406397 13 1 0 -2.672823 3.003347 0.113038 14 1 0 -1.004604 -1.570457 -0.329161 15 6 0 -1.393046 1.456597 1.702891 16 1 0 -2.293690 1.765045 2.239749 17 6 0 -0.912112 0.138914 1.575372 18 1 0 -1.372382 -0.758894 1.995622 19 6 0 -0.212073 2.360533 1.625568 20 6 0 0.566206 0.228251 1.419125 21 8 0 -0.048500 3.568354 1.690363 22 8 0 1.467312 -0.584565 1.288270 23 8 0 0.949754 1.583722 1.446930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490542 0.000000 3 C 2.521065 2.714525 0.000000 4 C 1.522971 2.521099 1.490540 0.000000 5 H 1.126117 2.120581 3.260296 2.169967 0.000000 6 H 1.122431 2.151857 3.292860 2.178407 1.800942 7 H 2.169962 3.260251 2.120591 1.126116 2.259142 8 H 2.178436 3.292971 2.151866 1.122448 2.900672 9 C 2.496770 1.393051 2.394468 2.891689 2.985207 10 H 3.475975 2.172326 3.395466 3.987885 3.824596 11 C 2.891673 2.394460 1.393053 2.496767 3.473924 12 H 3.987873 3.395455 2.172327 3.475968 4.505048 13 H 3.512244 3.805966 1.102374 2.211518 4.218120 14 H 2.211503 1.102370 3.805968 3.512267 2.597695 15 C 3.095984 2.915319 2.162393 2.727732 4.194102 16 H 3.348522 3.616462 2.399303 2.665508 4.420206 17 C 2.727825 2.162361 2.915378 3.096225 3.795992 18 H 2.665821 2.399200 3.616775 3.349118 3.666954 19 C 4.319133 3.768643 2.830899 3.896561 5.350766 20 C 3.896801 2.831151 3.768404 4.319234 4.845914 21 O 5.305468 4.840887 3.373670 4.624543 6.293011 22 O 4.624924 3.373955 4.840603 5.305633 5.438368 23 O 4.677880 3.716215 3.715856 4.677766 5.653820 6 7 8 9 10 6 H 0.000000 7 H 2.900698 0.000000 8 H 2.288718 1.800966 0.000000 9 C 3.391614 3.473845 3.834235 0.000000 10 H 4.310870 4.504949 4.932136 1.100631 0.000000 11 C 3.834156 2.985150 3.391644 1.397248 2.171817 12 H 4.932053 3.824540 4.310885 2.171813 2.508782 13 H 4.173567 2.597784 2.496105 3.394223 4.306494 14 H 2.496121 4.218049 4.173685 2.165686 2.506299 15 C 3.259922 3.795934 2.721150 3.048434 3.864431 16 H 3.339552 3.666749 2.231589 3.895729 4.817525 17 C 2.721231 4.194299 3.260358 2.706340 3.376234 18 H 2.231989 4.420777 3.340455 3.377350 4.054417 19 C 4.643616 4.845662 4.043081 3.398692 3.902080 20 C 4.043418 5.350786 4.643885 2.892199 3.083075 21 O 5.698234 5.437971 4.723270 4.270031 4.705544 22 O 4.723872 6.293072 5.698626 3.468044 3.316598 23 O 4.982404 5.653636 4.982319 3.313267 3.457494 11 12 13 14 15 11 C 0.000000 12 H 1.100631 0.000000 13 H 2.165683 2.506288 0.000000 14 H 3.394221 4.306492 4.888576 0.000000 15 C 2.706474 3.376431 2.560839 3.666494 0.000000 16 H 3.377531 4.054775 2.489986 4.403023 1.092940 17 C 3.048336 3.864273 3.666538 2.560811 1.408491 18 H 3.895739 4.817453 4.403377 2.489681 2.234842 19 C 2.892322 3.083243 2.959095 4.461138 1.489220 20 C 3.398320 3.901509 4.460754 2.959611 2.329812 21 O 3.468326 3.317059 3.113560 5.603569 2.503493 22 O 4.269503 4.704711 5.603124 3.114231 3.538347 23 O 3.313048 3.457103 4.113109 4.113741 2.360167 16 17 18 19 20 16 H 0.000000 17 C 2.234828 0.000000 18 H 2.697903 1.092940 0.000000 19 C 2.250545 2.329842 3.348743 0.000000 20 C 3.348756 1.489234 2.250539 2.279246 0.000000 21 O 2.931659 3.538376 4.535518 1.220568 3.407010 22 O 4.535539 2.503499 2.931654 3.407008 1.220568 23 O 3.343856 2.360194 3.343835 1.408967 1.408966 21 22 23 21 O 0.000000 22 O 4.439155 0.000000 23 O 2.234845 2.234840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401778 0.761213 -0.516046 2 6 0 -1.303645 1.357315 0.296655 3 6 0 -1.303320 -1.357210 0.297246 4 6 0 -2.401644 -0.761758 -0.515669 5 1 0 -3.376431 1.129322 -0.088629 6 1 0 -2.352510 1.143816 -1.570104 7 1 0 -3.376194 -1.129820 -0.087976 8 1 0 -2.352381 -1.144902 -1.569549 9 6 0 -0.846216 0.698983 1.435931 10 1 0 -0.349208 1.254989 2.245393 11 6 0 -0.846040 -0.698265 1.436229 12 1 0 -0.348878 -1.253793 2.245925 13 1 0 -1.153075 -2.444238 0.192249 14 1 0 -1.153718 2.444338 0.191191 15 6 0 0.277286 -0.704247 -1.026109 16 1 0 -0.142382 -1.348963 -1.802470 17 6 0 0.277319 0.704244 -1.026166 18 1 0 -0.142165 1.348939 -1.802643 19 6 0 1.466970 -1.139654 -0.243262 20 6 0 1.467005 1.139592 -0.243261 21 8 0 1.949462 -2.219618 0.057845 22 8 0 1.949526 2.219538 0.057863 23 8 0 2.154927 -0.000041 0.218458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577895 0.8580915 0.6509493 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6213433175 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515047979821E-01 A.U. after 11 cycles Convg = 0.8702D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004266 0.000001771 -0.000000649 2 6 -0.000004223 0.000000038 0.000002298 3 6 -0.000004854 0.000000067 0.000001307 4 6 0.000006155 0.000001637 0.000001656 5 1 -0.000000101 0.000001009 0.000000331 6 1 0.000000681 -0.000000617 -0.000000670 7 1 0.000000285 0.000000229 0.000001842 8 1 0.000003004 -0.000002268 -0.000012043 9 6 -0.000004737 0.000006450 0.000000945 10 1 -0.000000541 0.000000108 -0.000000095 11 6 -0.000001930 -0.000005907 0.000001095 12 1 -0.000000404 -0.000000166 0.000000092 13 1 0.000000239 -0.000005777 -0.000000999 14 1 -0.000001628 0.000002588 -0.000000811 15 6 -0.000009742 0.000001806 0.000005048 16 1 0.000007925 -0.000001526 -0.000000722 17 6 -0.000001319 -0.000000824 0.000004393 18 1 0.000001806 0.000006597 -0.000001061 19 6 0.000005175 -0.000007612 -0.000002827 20 6 0.000000151 0.000004256 0.000000706 21 8 0.000000604 -0.000001368 0.000000193 22 8 -0.000000213 0.000001239 0.000000189 23 8 -0.000000598 -0.000001727 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012043 RMS 0.000003418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006833 RMS 0.000001451 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03386 0.00049 0.00200 0.00419 0.00507 Eigenvalues --- 0.00577 0.00688 0.00806 0.00873 0.00980 Eigenvalues --- 0.01056 0.01216 0.01249 0.01396 0.01399 Eigenvalues --- 0.01712 0.01777 0.01893 0.02110 0.02186 Eigenvalues --- 0.02565 0.02649 0.02709 0.02788 0.03165 Eigenvalues --- 0.04300 0.04848 0.05382 0.05518 0.06375 Eigenvalues --- 0.06473 0.07127 0.07192 0.10801 0.10914 Eigenvalues --- 0.10940 0.12003 0.13224 0.16211 0.20571 Eigenvalues --- 0.23501 0.24207 0.26193 0.26655 0.28129 Eigenvalues --- 0.28410 0.30055 0.31588 0.33112 0.34149 Eigenvalues --- 0.34326 0.34899 0.35688 0.36044 0.37847 Eigenvalues --- 0.38272 0.38980 0.47520 0.50067 0.57305 Eigenvalues --- 0.60310 1.17460 1.18178 Eigenvectors required to have negative eigenvalues: R13 R8 R23 R22 R7 1 -0.37145 -0.36277 -0.22864 -0.22562 -0.21401 R14 R17 R9 D74 D113 1 -0.17806 -0.15982 -0.14805 -0.12317 0.12052 RFO step: Lambda0=3.556117206D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013971 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81672 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R2 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R3 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R4 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R5 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R6 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R7 5.50915 0.00000 0.00000 0.00007 0.00007 5.50922 R8 4.08627 0.00000 0.00000 0.00005 0.00005 4.08632 R9 4.53383 0.00000 0.00000 0.00017 0.00017 4.53400 R10 2.81671 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R11 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R12 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R13 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R14 4.53403 0.00000 0.00000 -0.00003 -0.00003 4.53400 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12112 -0.00001 0.00000 -0.00003 -0.00003 2.12109 R17 5.15467 0.00000 0.00000 0.00018 0.00018 5.15485 R18 5.14223 0.00000 0.00000 0.00025 0.00025 5.14248 R19 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R20 2.64042 -0.00001 0.00000 -0.00001 -0.00001 2.64040 R21 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R22 4.83928 0.00000 0.00000 -0.00003 -0.00003 4.83925 R23 4.83923 0.00000 0.00000 0.00002 0.00002 4.83925 R24 2.06536 -0.00001 0.00000 -0.00002 -0.00002 2.06534 R25 2.66166 -0.00001 0.00000 0.00000 0.00000 2.66166 R26 2.81422 0.00000 0.00000 0.00002 0.00002 2.81424 R27 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R28 2.81425 0.00000 0.00000 -0.00001 -0.00001 2.81424 R29 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R30 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R31 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R32 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 A1 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A2 1.87546 0.00000 0.00000 0.00001 0.00001 1.87546 A3 1.92130 0.00000 0.00000 0.00001 0.00001 1.92130 A4 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A5 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A6 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A7 2.09305 0.00000 0.00000 -0.00002 -0.00002 2.09302 A8 2.02906 0.00000 0.00000 0.00001 0.00001 2.02907 A9 1.43975 0.00000 0.00000 0.00010 0.00010 1.43984 A10 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A11 1.44867 0.00000 0.00000 -0.00010 -0.00010 1.44858 A12 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A13 1.42914 0.00000 0.00000 -0.00006 -0.00006 1.42908 A14 1.68857 0.00000 0.00000 0.00004 0.00004 1.68861 A15 2.15914 0.00000 0.00000 0.00003 0.00003 2.15917 A16 2.18970 0.00000 0.00000 -0.00002 -0.00002 2.18968 A17 1.42416 0.00000 0.00000 0.00009 0.00009 1.42425 A18 0.84730 0.00000 0.00000 -0.00003 -0.00003 0.84728 A19 2.09304 0.00000 0.00000 -0.00002 -0.00002 2.09302 A20 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A21 1.44838 0.00000 0.00000 0.00020 0.00020 1.44858 A22 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A23 1.68866 0.00000 0.00000 -0.00005 -0.00005 1.68861 A24 2.15924 0.00000 0.00000 -0.00007 -0.00007 2.15917 A25 1.42436 0.00000 0.00000 -0.00011 -0.00011 1.42425 A26 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A27 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A28 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91890 A29 1.54975 0.00000 0.00000 0.00006 0.00006 1.54981 A30 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A31 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A32 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A33 2.75950 0.00000 0.00000 -0.00007 -0.00007 2.75943 A34 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A35 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A36 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A37 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A38 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A39 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A40 1.09221 0.00000 0.00000 -0.00001 -0.00001 1.09219 A41 0.92407 0.00000 0.00000 -0.00003 -0.00003 0.92403 A42 1.24620 0.00000 0.00000 -0.00007 -0.00007 1.24613 A43 1.53250 0.00000 0.00000 -0.00001 -0.00001 1.53249 A44 2.13083 0.00000 0.00000 0.00019 0.00019 2.13103 A45 1.98389 0.00000 0.00000 -0.00017 -0.00017 1.98372 A46 0.88530 0.00000 0.00000 -0.00004 -0.00004 0.88525 A47 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A48 1.74563 0.00000 0.00000 0.00009 0.00009 1.74572 A49 0.86069 0.00000 0.00000 -0.00003 -0.00003 0.86067 A50 1.31127 0.00000 0.00000 0.00015 0.00015 1.31142 A51 1.59191 0.00000 0.00000 -0.00013 -0.00013 1.59178 A52 2.31861 0.00000 0.00000 0.00004 0.00004 2.31865 A53 0.98269 0.00000 0.00000 -0.00003 -0.00003 0.98266 A54 0.91668 0.00000 0.00000 0.00021 0.00021 0.91689 A55 1.73346 0.00000 0.00000 -0.00022 -0.00022 1.73324 A56 2.54927 0.00000 0.00000 0.00018 0.00018 2.54945 A57 1.28979 0.00000 0.00000 -0.00010 -0.00010 1.28968 A58 2.31787 0.00000 0.00000 -0.00002 -0.00002 2.31785 A59 1.56825 0.00000 0.00000 0.00019 0.00019 1.56844 A60 2.20170 0.00000 0.00000 0.00001 0.00001 2.20170 A61 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A62 1.86751 0.00000 0.00000 -0.00003 -0.00003 1.86748 A63 1.74587 0.00000 0.00000 -0.00015 -0.00015 1.74572 A64 2.31785 0.00000 0.00000 0.00001 0.00001 2.31785 A65 1.28953 0.00000 0.00000 0.00016 0.00016 1.28968 A66 1.56866 0.00000 0.00000 -0.00022 -0.00022 1.56844 A67 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A68 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A69 2.10327 0.00000 0.00000 0.00002 0.00002 2.10329 A70 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A71 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A72 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A73 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A74 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A75 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A76 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 D1 -0.56211 0.00000 0.00000 -0.00010 -0.00010 -0.56220 D2 2.96487 0.00000 0.00000 -0.00007 -0.00007 2.96480 D3 0.76615 0.00000 0.00000 -0.00010 -0.00010 0.76605 D4 1.19451 0.00000 0.00000 -0.00006 -0.00006 1.19446 D5 1.62069 0.00000 0.00000 -0.00012 -0.00012 1.62057 D6 1.54496 0.00000 0.00000 -0.00011 -0.00011 1.54484 D7 -1.21125 0.00000 0.00000 -0.00009 -0.00009 -1.21134 D8 2.87322 0.00000 0.00000 -0.00012 -0.00012 2.87310 D9 -2.98161 0.00000 0.00000 -0.00007 -0.00007 -2.98168 D10 -2.55543 0.00000 0.00000 -0.00014 -0.00014 -2.55557 D11 -2.72203 0.00000 0.00000 -0.00011 -0.00011 -2.72214 D12 0.80494 0.00000 0.00000 -0.00009 -0.00009 0.80486 D13 -1.39377 0.00000 0.00000 -0.00012 -0.00012 -1.39389 D14 -0.96541 0.00000 0.00000 -0.00007 -0.00007 -0.96548 D15 -0.53923 0.00000 0.00000 -0.00014 -0.00014 -0.53937 D16 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D17 2.09095 0.00000 0.00000 0.00009 0.00009 2.09103 D18 -2.16131 0.00000 0.00000 0.00006 0.00006 -2.16125 D19 -0.82546 0.00000 0.00000 0.00013 0.00013 -0.82533 D20 -2.09113 0.00000 0.00000 0.00009 0.00009 -2.09103 D21 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D22 2.03084 0.00000 0.00000 0.00007 0.00007 2.03091 D23 -2.91650 0.00000 0.00000 0.00014 0.00014 -2.91637 D24 2.16115 0.00000 0.00000 0.00010 0.00010 2.16125 D25 -2.03100 0.00000 0.00000 0.00010 0.00010 -2.03091 D26 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D27 1.33578 0.00000 0.00000 0.00014 0.00014 1.33591 D28 -2.72343 0.00000 0.00000 0.00005 0.00005 -2.72339 D29 0.58773 0.00000 0.00000 0.00005 0.00005 0.58778 D30 0.01842 0.00000 0.00000 0.00002 0.00002 0.01845 D31 -2.95360 0.00000 0.00000 0.00002 0.00002 -2.95357 D32 2.22554 0.00000 0.00000 -0.00004 -0.00004 2.22550 D33 -0.74649 0.00000 0.00000 -0.00004 -0.00004 -0.74652 D34 1.82212 0.00000 0.00000 0.00004 0.00004 1.82216 D35 -1.14990 0.00000 0.00000 0.00004 0.00004 -1.14986 D36 1.77224 0.00000 0.00000 0.00018 0.00018 1.77242 D37 -1.19978 0.00000 0.00000 0.00018 0.00018 -1.19960 D38 -1.11701 0.00000 0.00000 0.00009 0.00009 -1.11692 D39 -0.46078 0.00000 0.00000 0.00006 0.00006 -0.46072 D40 -0.16237 0.00000 0.00000 0.00007 0.00007 -0.16230 D41 -1.12313 0.00000 0.00000 0.00011 0.00011 -1.12303 D42 0.08839 0.00000 0.00000 -0.00008 -0.00008 0.08831 D43 -2.67435 0.00000 0.00000 -0.00010 -0.00010 -2.67446 D44 1.00889 0.00000 0.00000 0.00006 0.00006 1.00895 D45 1.66512 0.00000 0.00000 0.00002 0.00002 1.66515 D46 1.96353 0.00000 0.00000 0.00004 0.00004 1.96357 D47 1.00277 0.00000 0.00000 0.00007 0.00007 1.00284 D48 2.21430 0.00000 0.00000 -0.00011 -0.00011 2.21418 D49 -0.54845 0.00000 0.00000 -0.00014 -0.00014 -0.54859 D50 3.12418 0.00000 0.00000 0.00001 0.00001 3.12419 D51 -2.50277 0.00000 0.00000 -0.00003 -0.00003 -2.50280 D52 -2.20436 0.00000 0.00000 -0.00001 -0.00001 -2.20437 D53 3.11806 0.00000 0.00000 0.00003 0.00003 3.11809 D54 -1.95360 0.00000 0.00000 -0.00016 -0.00016 -1.95376 D55 1.56684 0.00000 0.00000 -0.00019 -0.00019 1.56665 D56 -2.64027 0.00000 0.00000 0.00030 0.00030 -2.63997 D57 -1.98404 0.00000 0.00000 0.00027 0.00027 -1.98377 D58 -1.68563 0.00000 0.00000 0.00028 0.00028 -1.68535 D59 -2.64639 0.00000 0.00000 0.00032 0.00032 -2.64607 D60 -1.43487 0.00000 0.00000 0.00013 0.00013 -1.43473 D61 2.08557 0.00000 0.00000 0.00011 0.00011 2.08568 D62 -3.05353 0.00000 0.00000 -0.00021 -0.00021 -3.05374 D63 -0.94276 0.00000 0.00000 -0.00023 -0.00023 -0.94299 D64 0.56224 0.00000 0.00000 -0.00003 -0.00003 0.56220 D65 -1.54480 0.00000 0.00000 -0.00004 -0.00004 -1.54484 D66 2.72216 0.00000 0.00000 -0.00002 -0.00002 2.72214 D67 -2.96474 0.00000 0.00000 -0.00006 -0.00006 -2.96479 D68 1.21141 0.00000 0.00000 -0.00006 -0.00006 1.21134 D69 -0.80482 0.00000 0.00000 -0.00004 -0.00004 -0.80486 D70 -1.62049 0.00000 0.00000 -0.00007 -0.00007 -1.62057 D71 2.55565 0.00000 0.00000 -0.00008 -0.00008 2.55557 D72 0.53943 0.00000 0.00000 -0.00005 -0.00005 0.53937 D73 -0.58776 0.00000 0.00000 -0.00002 -0.00002 -0.58778 D74 2.72340 0.00000 0.00000 -0.00002 -0.00002 2.72339 D75 2.95356 0.00000 0.00000 0.00002 0.00002 2.95357 D76 -0.01847 0.00000 0.00000 0.00002 0.00002 -0.01845 D77 1.14981 0.00000 0.00000 0.00005 0.00005 1.14986 D78 -1.82222 0.00000 0.00000 0.00006 0.00006 -1.82216 D79 1.19940 0.00000 0.00000 0.00020 0.00020 1.19960 D80 -1.77262 0.00000 0.00000 0.00020 0.00020 -1.77242 D81 -1.00399 0.00000 0.00000 -0.00003 -0.00003 -1.00402 D82 -2.53492 0.00000 0.00000 0.00003 0.00003 -2.53489 D83 -1.00375 0.00000 0.00000 -0.00027 -0.00027 -1.00402 D84 0.94326 0.00000 0.00000 -0.00027 -0.00027 0.94299 D85 0.44620 0.00000 0.00000 -0.00005 -0.00005 0.44615 D86 2.64295 0.00000 0.00000 0.00001 0.00001 2.64297 D87 -2.22014 0.00000 0.00000 -0.00025 -0.00025 -2.22038 D88 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D89 2.00276 0.00000 0.00000 -0.00038 -0.00038 2.00238 D90 -2.09380 0.00000 0.00000 -0.00005 -0.00005 -2.09385 D91 0.10295 0.00000 0.00000 0.00001 0.00001 0.10297 D92 1.52305 0.00000 0.00000 -0.00025 -0.00025 1.52280 D93 -2.53978 0.00000 0.00000 -0.00022 -0.00022 -2.54000 D94 -0.53724 0.00000 0.00000 -0.00038 -0.00038 -0.53762 D95 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D96 2.97272 0.00000 0.00000 0.00001 0.00001 2.97273 D97 -2.97275 0.00000 0.00000 0.00002 0.00002 -2.97273 D98 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D99 0.00787 0.00000 0.00000 0.00045 0.00045 0.00831 D100 -1.77249 0.00000 0.00000 0.00020 0.00020 -1.77228 D101 1.86251 0.00000 0.00000 0.00015 0.00015 1.86265 D102 0.51662 0.00000 0.00000 0.00034 0.00034 0.51696 D103 -1.26373 0.00000 0.00000 0.00010 0.00010 -1.26363 D104 2.37127 0.00000 0.00000 0.00004 0.00004 2.37130 D105 0.90870 0.00000 0.00000 0.00034 0.00034 0.90904 D106 -0.87165 0.00000 0.00000 0.00010 0.00010 -0.87156 D107 2.76334 0.00000 0.00000 0.00004 0.00004 2.76338 D108 -0.00061 0.00000 0.00000 0.00061 0.00061 0.00000 D109 -1.78096 0.00000 0.00000 0.00036 0.00036 -1.78060 D110 1.85403 0.00000 0.00000 0.00031 0.00031 1.85434 D111 1.78016 0.00000 0.00000 0.00043 0.00043 1.78060 D112 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D113 -2.64838 0.00000 0.00000 0.00013 0.00013 -2.64825 D114 -1.85470 0.00000 0.00000 0.00036 0.00036 -1.85434 D115 2.64813 0.00000 0.00000 0.00012 0.00012 2.64825 D116 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D117 2.32534 0.00000 0.00000 -0.00001 -0.00001 2.32533 D118 -0.82638 0.00000 0.00000 -0.00003 -0.00003 -0.82642 D119 1.20257 0.00000 0.00000 -0.00003 -0.00003 1.20254 D120 -1.94916 0.00000 0.00000 -0.00005 -0.00005 -1.94921 D121 1.26756 0.00000 0.00000 0.00018 0.00018 1.26774 D122 -1.88416 0.00000 0.00000 0.00016 0.00016 -1.88401 D123 0.72690 0.00000 0.00000 0.00029 0.00029 0.72719 D124 -2.42482 0.00000 0.00000 0.00027 0.00027 -2.42456 D125 0.79748 0.00000 0.00000 -0.00008 -0.00008 0.79739 D126 -2.35425 0.00000 0.00000 -0.00010 -0.00010 -2.35436 D127 -0.44400 0.00000 0.00000 -0.00008 -0.00008 -0.44409 D128 2.68745 0.00000 0.00000 -0.00010 -0.00010 2.68735 D129 -3.12575 0.00000 0.00000 -0.00003 -0.00003 -3.12577 D130 0.00571 0.00000 0.00000 -0.00005 -0.00005 0.00566 D131 -1.20245 0.00000 0.00000 -0.00009 -0.00009 -1.20254 D132 1.94931 0.00000 0.00000 -0.00010 -0.00010 1.94921 D133 -0.79726 0.00000 0.00000 -0.00013 -0.00013 -0.79739 D134 2.35450 0.00000 0.00000 -0.00014 -0.00014 2.35436 D135 3.12582 0.00000 0.00000 -0.00005 -0.00005 3.12577 D136 -0.00560 0.00000 0.00000 -0.00006 -0.00006 -0.00566 D137 0.44417 0.00000 0.00000 -0.00009 -0.00009 0.44409 D138 -2.68725 0.00000 0.00000 -0.00010 -0.00010 -2.68735 D139 -0.00922 0.00000 0.00000 0.00001 0.00001 -0.00921 D140 3.12435 0.00000 0.00000 -0.00001 -0.00001 3.12435 D141 0.00918 0.00000 0.00000 0.00003 0.00003 0.00921 D142 -3.12437 0.00000 0.00000 0.00002 0.00002 -3.12435 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-4.499083D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1261 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1224 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3931 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1024 -DE/DX = 0.0 ! ! R7 R(2,15) 2.9153 -DE/DX = 0.0 ! ! R8 R(2,17) 2.1624 -DE/DX = 0.0 ! ! R9 R(2,18) 2.3992 -DE/DX = 0.0 ! ! R10 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R11 R(3,11) 1.3931 -DE/DX = 0.0 ! ! R12 R(3,13) 1.1024 -DE/DX = 0.0 ! ! R13 R(3,15) 2.1624 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3993 -DE/DX = 0.0 ! ! R15 R(4,7) 1.1261 -DE/DX = 0.0 ! ! R16 R(4,8) 1.1224 -DE/DX = 0.0 ! ! R17 R(4,15) 2.7277 -DE/DX = 0.0 ! ! R18 R(8,15) 2.7211 -DE/DX = 0.0 ! ! R19 R(9,10) 1.1006 -DE/DX = 0.0 ! ! R20 R(9,11) 1.3972 -DE/DX = 0.0 ! ! R21 R(11,12) 1.1006 -DE/DX = 0.0 ! ! R22 R(13,15) 2.5608 -DE/DX = 0.0 ! ! R23 R(14,17) 2.5608 -DE/DX = 0.0 ! ! R24 R(15,16) 1.0929 -DE/DX = 0.0 ! ! R25 R(15,17) 1.4085 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4892 -DE/DX = 0.0 ! ! R27 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R28 R(17,20) 1.4892 -DE/DX = 0.0 ! ! R29 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R30 R(19,23) 1.409 -DE/DX = 0.0 ! ! R31 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R32 R(20,23) 1.409 -DE/DX = 0.0 ! ! A1 A(2,1,4) 113.5609 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.4557 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.0821 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.0786 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.9438 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.439 -DE/DX = 0.0 ! ! A7 A(1,2,9) 119.9228 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2565 -DE/DX = 0.0 ! ! A9 A(1,2,15) 82.4913 -DE/DX = 0.0 ! ! A10 A(1,2,17) 94.8366 -DE/DX = 0.0 ! ! A11 A(1,2,18) 83.0029 -DE/DX = 0.0 ! ! A12 A(9,2,14) 119.9726 -DE/DX = 0.0 ! ! A13 A(9,2,15) 81.8838 -DE/DX = 0.0 ! ! A14 A(9,2,17) 96.7478 -DE/DX = 0.0 ! ! A15 A(9,2,18) 123.7096 -DE/DX = 0.0 ! ! A16 A(14,2,15) 125.4605 -DE/DX = 0.0 ! ! A17 A(14,2,18) 81.5984 -DE/DX = 0.0 ! ! A18 A(15,2,18) 48.5469 -DE/DX = 0.0 ! ! A19 A(4,3,11) 119.9226 -DE/DX = 0.0 ! ! A20 A(4,3,13) 116.2577 -DE/DX = 0.0 ! ! A21 A(4,3,16) 82.9858 -DE/DX = 0.0 ! ! A22 A(11,3,13) 119.9718 -DE/DX = 0.0 ! ! A23 A(11,3,15) 96.7533 -DE/DX = 0.0 ! ! A24 A(11,3,16) 123.7154 -DE/DX = 0.0 ! ! A25 A(13,3,16) 81.6099 -DE/DX = 0.0 ! ! A26 A(1,4,3) 113.5586 -DE/DX = 0.0 ! ! A27 A(1,4,7) 109.0783 -DE/DX = 0.0 ! ! A28 A(1,4,8) 109.945 -DE/DX = 0.0 ! ! A29 A(1,4,15) 88.7942 -DE/DX = 0.0 ! ! A30 A(3,4,7) 107.4566 -DE/DX = 0.0 ! ! A31 A(3,4,8) 110.0819 -DE/DX = 0.0 ! ! A32 A(7,4,8) 106.4399 -DE/DX = 0.0 ! ! A33 A(7,4,15) 158.1077 -DE/DX = 0.0 ! ! A34 A(2,9,10) 120.7316 -DE/DX = 0.0 ! ! A35 A(2,9,11) 118.2161 -DE/DX = 0.0 ! ! A36 A(10,9,11) 120.3284 -DE/DX = 0.0 ! ! A37 A(3,11,9) 118.2166 -DE/DX = 0.0 ! ! A38 A(3,11,12) 120.7316 -DE/DX = 0.0 ! ! A39 A(9,11,12) 120.328 -DE/DX = 0.0 ! ! A40 A(2,15,3) 62.5789 -DE/DX = 0.0 ! ! A41 A(2,15,4) 52.9452 -DE/DX = 0.0 ! ! A42 A(2,15,8) 71.402 -DE/DX = 0.0 ! ! A43 A(2,15,13) 87.8061 -DE/DX = 0.0 ! ! A44 A(2,15,16) 122.0877 -DE/DX = 0.0 ! ! A45 A(2,15,19) 113.6687 -DE/DX = 0.0 ! ! A46 A(3,15,8) 50.7239 -DE/DX = 0.0 ! ! A47 A(3,15,17) 107.5781 -DE/DX = 0.0 ! ! A48 A(3,15,19) 100.0169 -DE/DX = 0.0 ! ! A49 A(4,15,13) 49.3139 -DE/DX = 0.0 ! ! A50 A(4,15,16) 75.1303 -DE/DX = 0.0 ! ! A51 A(4,15,17) 91.2099 -DE/DX = 0.0 ! ! A52 A(4,15,19) 132.8466 -DE/DX = 0.0 ! ! A53 A(8,15,13) 56.3038 -DE/DX = 0.0 ! ! A54 A(8,15,16) 52.5218 -DE/DX = 0.0 ! ! A55 A(8,15,17) 99.3202 -DE/DX = 0.0 ! ! A56 A(8,15,19) 146.0621 -DE/DX = 0.0 ! ! A57 A(13,15,16) 73.8993 -DE/DX = 0.0 ! ! A58 A(13,15,17) 132.8041 -DE/DX = 0.0 ! ! A59 A(13,15,19) 89.8541 -DE/DX = 0.0 ! ! A60 A(16,15,17) 126.1479 -DE/DX = 0.0 ! ! A61 A(16,15,19) 120.5101 -DE/DX = 0.0 ! ! A62 A(17,15,19) 107.0002 -DE/DX = 0.0 ! ! A63 A(2,17,20) 100.0308 -DE/DX = 0.0 ! ! A64 A(14,17,15) 132.8028 -DE/DX = 0.0 ! ! A65 A(14,17,18) 73.8845 -DE/DX = 0.0 ! ! A66 A(14,17,20) 89.8778 -DE/DX = 0.0 ! ! A67 A(15,17,18) 126.1494 -DE/DX = 0.0 ! ! A68 A(15,17,20) 106.9974 -DE/DX = 0.0 ! ! A69 A(18,17,20) 120.5083 -DE/DX = 0.0 ! ! A70 A(15,19,21) 134.7622 -DE/DX = 0.0 ! ! A71 A(15,19,23) 109.0169 -DE/DX = 0.0 ! ! A72 A(21,19,23) 116.2187 -DE/DX = 0.0 ! ! A73 A(17,20,22) 134.7614 -DE/DX = 0.0 ! ! A74 A(17,20,23) 109.018 -DE/DX = 0.0 ! ! A75 A(22,20,23) 116.2184 -DE/DX = 0.0 ! ! A76 A(19,23,20) 107.9647 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.2063 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 169.8745 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 43.8973 -DE/DX = 0.0 ! ! D4 D(4,1,2,17) 68.4406 -DE/DX = 0.0 ! ! D5 D(4,1,2,18) 92.8588 -DE/DX = 0.0 ! ! D6 D(5,1,2,9) 88.5195 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) -69.3997 -DE/DX = 0.0 ! ! D8 D(5,1,2,15) 164.6232 -DE/DX = 0.0 ! ! D9 D(5,1,2,17) -170.8335 -DE/DX = 0.0 ! ! D10 D(5,1,2,18) -146.4153 -DE/DX = 0.0 ! ! D11 D(6,1,2,9) -155.9608 -DE/DX = 0.0 ! ! D12 D(6,1,2,14) 46.1199 -DE/DX = 0.0 ! ! D13 D(6,1,2,15) -79.8572 -DE/DX = 0.0 ! ! D14 D(6,1,2,17) -55.3139 -DE/DX = 0.0 ! ! D15 D(6,1,2,18) -30.8957 -DE/DX = 0.0 ! ! D16 D(2,1,4,3) -0.0049 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) 119.8024 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -123.8337 -DE/DX = 0.0 ! ! D19 D(2,1,4,15) -47.2954 -DE/DX = 0.0 ! ! D20 D(5,1,4,3) -119.8128 -DE/DX = 0.0 ! ! D21 D(5,1,4,7) -0.0055 -DE/DX = 0.0 ! ! D22 D(5,1,4,8) 116.3584 -DE/DX = 0.0 ! ! D23 D(5,1,4,15) -167.1032 -DE/DX = 0.0 ! ! D24 D(6,1,4,3) 123.8249 -DE/DX = 0.0 ! ! D25 D(6,1,4,7) -116.3678 -DE/DX = 0.0 ! ! D26 D(6,1,4,8) -0.0039 -DE/DX = 0.0 ! ! D27 D(6,1,4,15) 76.5344 -DE/DX = 0.0 ! ! D28 D(1,2,9,10) -156.0412 -DE/DX = 0.0 ! ! D29 D(1,2,9,11) 33.6743 -DE/DX = 0.0 ! ! D30 D(14,2,9,10) 1.0556 -DE/DX = 0.0 ! ! D31 D(14,2,9,11) -169.2288 -DE/DX = 0.0 ! ! D32 D(15,2,9,10) 127.5138 -DE/DX = 0.0 ! ! D33 D(15,2,9,11) -42.7706 -DE/DX = 0.0 ! ! D34 D(17,2,9,10) 104.4 -DE/DX = 0.0 ! ! D35 D(17,2,9,11) -65.8845 -DE/DX = 0.0 ! ! D36 D(18,2,9,10) 101.5419 -DE/DX = 0.0 ! ! D37 D(18,2,9,11) -68.7425 -DE/DX = 0.0 ! ! D38 D(1,2,15,3) -64.0001 -DE/DX = 0.0 ! ! D39 D(1,2,15,4) -26.4008 -DE/DX = 0.0 ! ! D40 D(1,2,15,8) -9.3032 -DE/DX = 0.0 ! ! D41 D(1,2,15,13) -64.3509 -DE/DX = 0.0 ! ! D42 D(1,2,15,16) 5.0645 -DE/DX = 0.0 ! ! D43 D(1,2,15,19) -153.2292 -DE/DX = 0.0 ! ! D44 D(9,2,15,3) 57.8052 -DE/DX = 0.0 ! ! D45 D(9,2,15,4) 95.4045 -DE/DX = 0.0 ! ! D46 D(9,2,15,8) 112.5021 -DE/DX = 0.0 ! ! D47 D(9,2,15,13) 57.4544 -DE/DX = 0.0 ! ! D48 D(9,2,15,16) 126.8698 -DE/DX = 0.0 ! ! D49 D(9,2,15,19) -31.4239 -DE/DX = 0.0 ! ! D50 D(14,2,15,3) 179.0024 -DE/DX = 0.0 ! ! D51 D(14,2,15,4) -143.3983 -DE/DX = 0.0 ! ! D52 D(14,2,15,8) -126.3007 -DE/DX = 0.0 ! ! D53 D(14,2,15,13) 178.6516 -DE/DX = 0.0 ! ! D54 D(14,2,15,16) -111.933 -DE/DX = 0.0 ! ! D55 D(14,2,15,19) 89.7733 -DE/DX = 0.0 ! ! D56 D(18,2,15,3) -151.2764 -DE/DX = 0.0 ! ! D57 D(18,2,15,4) -113.6771 -DE/DX = 0.0 ! ! D58 D(18,2,15,8) -96.5795 -DE/DX = 0.0 ! ! D59 D(18,2,15,13) -151.6272 -DE/DX = 0.0 ! ! D60 D(18,2,15,16) -82.2118 -DE/DX = 0.0 ! ! D61 D(18,2,15,19) 119.4945 -DE/DX = 0.0 ! ! D62 D(1,2,17,20) -174.9544 -DE/DX = 0.0 ! ! D63 D(9,2,17,20) -54.0159 -DE/DX = 0.0 ! ! D64 D(11,3,4,1) 32.2138 -DE/DX = 0.0 ! ! D65 D(11,3,4,7) -88.5108 -DE/DX = 0.0 ! ! D66 D(11,3,4,8) 155.9681 -DE/DX = 0.0 ! ! D67 D(13,3,4,1) -169.8668 -DE/DX = 0.0 ! ! D68 D(13,3,4,7) 69.4086 -DE/DX = 0.0 ! ! D69 D(13,3,4,8) -46.1125 -DE/DX = 0.0 ! ! D70 D(16,3,4,1) -92.8475 -DE/DX = 0.0 ! ! D71 D(16,3,4,7) 146.4279 -DE/DX = 0.0 ! ! D72 D(16,3,4,8) 30.9068 -DE/DX = 0.0 ! ! D73 D(4,3,11,9) -33.6761 -DE/DX = 0.0 ! ! D74 D(4,3,11,12) 156.0394 -DE/DX = 0.0 ! ! D75 D(13,3,11,9) 169.2265 -DE/DX = 0.0 ! ! D76 D(13,3,11,12) -1.0581 -DE/DX = 0.0 ! ! D77 D(15,3,11,9) 65.8792 -DE/DX = 0.0 ! ! D78 D(15,3,11,12) -104.4054 -DE/DX = 0.0 ! ! D79 D(16,3,11,9) 68.7206 -DE/DX = 0.0 ! ! D80 D(16,3,11,12) -101.5639 -DE/DX = 0.0 ! ! D81 D(11,3,15,2) -57.5242 -DE/DX = 0.0 ! ! D82 D(11,3,15,8) -145.2401 -DE/DX = 0.0 ! ! D83 D(11,3,15,17) -57.5105 -DE/DX = 0.0 ! ! D84 D(11,3,15,19) 54.0448 -DE/DX = 0.0 ! ! D85 D(1,4,15,2) 25.5655 -DE/DX = 0.0 ! ! D86 D(1,4,15,13) 151.4301 -DE/DX = 0.0 ! ! D87 D(1,4,15,16) -127.2044 -DE/DX = 0.0 ! ! D88 D(1,4,15,17) 0.0129 -DE/DX = 0.0 ! ! D89 D(1,4,15,19) 114.75 -DE/DX = 0.0 ! ! D90 D(7,4,15,2) -119.9658 -DE/DX = 0.0 ! ! D91 D(7,4,15,13) 5.8988 -DE/DX = 0.0 ! ! D92 D(7,4,15,16) 87.2643 -DE/DX = 0.0 ! ! D93 D(7,4,15,17) -145.5184 -DE/DX = 0.0 ! ! D94 D(7,4,15,19) -30.7813 -DE/DX = 0.0 ! ! D95 D(2,9,11,3) -0.001 -DE/DX = 0.0 ! ! D96 D(2,9,11,12) 170.3243 -DE/DX = 0.0 ! ! D97 D(10,9,11,3) -170.326 -DE/DX = 0.0 ! ! D98 D(10,9,11,12) -0.0008 -DE/DX = 0.0 ! ! D99 D(3,15,17,14) 0.4507 -DE/DX = 0.0 ! ! D100 D(3,15,17,18) -101.556 -DE/DX = 0.0 ! ! D101 D(3,15,17,20) 106.7139 -DE/DX = 0.0 ! ! D102 D(4,15,17,14) 29.6003 -DE/DX = 0.0 ! ! D103 D(4,15,17,18) -72.4063 -DE/DX = 0.0 ! ! D104 D(4,15,17,20) 135.8635 -DE/DX = 0.0 ! ! D105 D(8,15,17,14) 52.0647 -DE/DX = 0.0 ! ! D106 D(8,15,17,18) -49.942 -DE/DX = 0.0 ! ! D107 D(8,15,17,20) 158.3279 -DE/DX = 0.0 ! ! D108 D(13,15,17,14) -0.035 -DE/DX = 0.0 ! ! D109 D(13,15,17,18) -102.0416 -DE/DX = 0.0 ! ! D110 D(13,15,17,20) 106.2282 -DE/DX = 0.0 ! ! D111 D(16,15,17,14) 101.9959 -DE/DX = 0.0 ! ! D112 D(16,15,17,18) -0.0107 -DE/DX = 0.0 ! ! D113 D(16,15,17,20) -151.7409 -DE/DX = 0.0 ! ! D114 D(19,15,17,14) -106.2667 -DE/DX = 0.0 ! ! D115 D(19,15,17,18) 151.7266 -DE/DX = 0.0 ! ! D116 D(19,15,17,20) -0.0035 -DE/DX = 0.0 ! ! D117 D(2,15,19,21) 133.2324 -DE/DX = 0.0 ! ! D118 D(2,15,19,23) -47.3484 -DE/DX = 0.0 ! ! D119 D(3,15,19,21) 68.9023 -DE/DX = 0.0 ! ! D120 D(3,15,19,23) -111.6784 -DE/DX = 0.0 ! ! D121 D(4,15,19,21) 72.6261 -DE/DX = 0.0 ! ! D122 D(4,15,19,23) -107.9547 -DE/DX = 0.0 ! ! D123 D(8,15,19,21) 41.6486 -DE/DX = 0.0 ! ! D124 D(8,15,19,23) -138.9322 -DE/DX = 0.0 ! ! D125 D(13,15,19,21) 45.692 -DE/DX = 0.0 ! ! D126 D(13,15,19,23) -134.8888 -DE/DX = 0.0 ! ! D127 D(16,15,19,21) -25.4395 -DE/DX = 0.0 ! ! D128 D(16,15,19,23) 153.9797 -DE/DX = 0.0 ! ! D129 D(17,15,19,21) -179.0922 -DE/DX = 0.0 ! ! D130 D(17,15,19,23) 0.3271 -DE/DX = 0.0 ! ! D131 D(2,17,20,22) -68.8954 -DE/DX = 0.0 ! ! D132 D(2,17,20,23) 111.6871 -DE/DX = 0.0 ! ! D133 D(14,17,20,22) -45.6798 -DE/DX = 0.0 ! ! D134 D(14,17,20,23) 134.9027 -DE/DX = 0.0 ! ! D135 D(15,17,20,22) 179.0964 -DE/DX = 0.0 ! ! D136 D(15,17,20,23) -0.3211 -DE/DX = 0.0 ! ! D137 D(18,17,20,22) 25.4493 -DE/DX = 0.0 ! ! D138 D(18,17,20,23) -153.9682 -DE/DX = 0.0 ! ! D139 D(15,19,23,20) -0.5281 -DE/DX = 0.0 ! ! D140 D(21,19,23,20) 179.0122 -DE/DX = 0.0 ! ! D141 D(17,20,23,19) 0.5259 -DE/DX = 0.0 ! ! D142 D(22,20,23,19) -179.013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925990 -0.489577 -0.153883 2 6 0 -1.457041 -0.567330 -0.394419 3 6 0 -2.383393 1.972401 -0.148893 4 6 0 -3.445737 0.935325 -0.016195 5 1 0 -3.437785 -0.985423 -1.025858 6 1 0 -3.199603 -1.086550 0.756397 7 1 0 -4.208694 1.128279 -0.821679 8 1 0 -3.980743 1.054769 0.963290 9 6 0 -0.816199 0.439795 -1.112480 10 1 0 0.133073 0.242370 -1.633341 11 6 0 -1.293015 1.747072 -0.986091 12 1 0 -0.723049 2.589611 -1.406397 13 1 0 -2.672823 3.003347 0.113038 14 1 0 -1.004604 -1.570457 -0.329161 15 6 0 -1.393046 1.456597 1.702891 16 1 0 -2.293690 1.765045 2.239749 17 6 0 -0.912112 0.138914 1.575372 18 1 0 -1.372382 -0.758894 1.995622 19 6 0 -0.212073 2.360533 1.625568 20 6 0 0.566206 0.228251 1.419125 21 8 0 -0.048500 3.568354 1.690363 22 8 0 1.467312 -0.584565 1.288270 23 8 0 0.949754 1.583722 1.446930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490542 0.000000 3 C 2.521065 2.714525 0.000000 4 C 1.522971 2.521099 1.490540 0.000000 5 H 1.126117 2.120581 3.260296 2.169967 0.000000 6 H 1.122431 2.151857 3.292860 2.178407 1.800942 7 H 2.169962 3.260251 2.120591 1.126116 2.259142 8 H 2.178436 3.292971 2.151866 1.122448 2.900672 9 C 2.496770 1.393051 2.394468 2.891689 2.985207 10 H 3.475975 2.172326 3.395466 3.987885 3.824596 11 C 2.891673 2.394460 1.393053 2.496767 3.473924 12 H 3.987873 3.395455 2.172327 3.475968 4.505048 13 H 3.512244 3.805966 1.102374 2.211518 4.218120 14 H 2.211503 1.102370 3.805968 3.512267 2.597695 15 C 3.095984 2.915319 2.162393 2.727732 4.194102 16 H 3.348522 3.616462 2.399303 2.665508 4.420206 17 C 2.727825 2.162361 2.915378 3.096225 3.795992 18 H 2.665821 2.399200 3.616775 3.349118 3.666954 19 C 4.319133 3.768643 2.830899 3.896561 5.350766 20 C 3.896801 2.831151 3.768404 4.319234 4.845914 21 O 5.305468 4.840887 3.373670 4.624543 6.293011 22 O 4.624924 3.373955 4.840603 5.305633 5.438368 23 O 4.677880 3.716215 3.715856 4.677766 5.653820 6 7 8 9 10 6 H 0.000000 7 H 2.900698 0.000000 8 H 2.288718 1.800966 0.000000 9 C 3.391614 3.473845 3.834235 0.000000 10 H 4.310870 4.504949 4.932136 1.100631 0.000000 11 C 3.834156 2.985150 3.391644 1.397248 2.171817 12 H 4.932053 3.824540 4.310885 2.171813 2.508782 13 H 4.173567 2.597784 2.496105 3.394223 4.306494 14 H 2.496121 4.218049 4.173685 2.165686 2.506299 15 C 3.259922 3.795934 2.721150 3.048434 3.864431 16 H 3.339552 3.666749 2.231589 3.895729 4.817525 17 C 2.721231 4.194299 3.260358 2.706340 3.376234 18 H 2.231989 4.420777 3.340455 3.377350 4.054417 19 C 4.643616 4.845662 4.043081 3.398692 3.902080 20 C 4.043418 5.350786 4.643885 2.892199 3.083075 21 O 5.698234 5.437971 4.723270 4.270031 4.705544 22 O 4.723872 6.293072 5.698626 3.468044 3.316598 23 O 4.982404 5.653636 4.982319 3.313267 3.457494 11 12 13 14 15 11 C 0.000000 12 H 1.100631 0.000000 13 H 2.165683 2.506288 0.000000 14 H 3.394221 4.306492 4.888576 0.000000 15 C 2.706474 3.376431 2.560839 3.666494 0.000000 16 H 3.377531 4.054775 2.489986 4.403023 1.092940 17 C 3.048336 3.864273 3.666538 2.560811 1.408491 18 H 3.895739 4.817453 4.403377 2.489681 2.234842 19 C 2.892322 3.083243 2.959095 4.461138 1.489220 20 C 3.398320 3.901509 4.460754 2.959611 2.329812 21 O 3.468326 3.317059 3.113560 5.603569 2.503493 22 O 4.269503 4.704711 5.603124 3.114231 3.538347 23 O 3.313048 3.457103 4.113109 4.113741 2.360167 16 17 18 19 20 16 H 0.000000 17 C 2.234828 0.000000 18 H 2.697903 1.092940 0.000000 19 C 2.250545 2.329842 3.348743 0.000000 20 C 3.348756 1.489234 2.250539 2.279246 0.000000 21 O 2.931659 3.538376 4.535518 1.220568 3.407010 22 O 4.535539 2.503499 2.931654 3.407008 1.220568 23 O 3.343856 2.360194 3.343835 1.408967 1.408966 21 22 23 21 O 0.000000 22 O 4.439155 0.000000 23 O 2.234845 2.234840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401778 0.761213 -0.516046 2 6 0 -1.303645 1.357315 0.296655 3 6 0 -1.303320 -1.357210 0.297246 4 6 0 -2.401644 -0.761758 -0.515669 5 1 0 -3.376431 1.129322 -0.088629 6 1 0 -2.352510 1.143816 -1.570104 7 1 0 -3.376194 -1.129820 -0.087976 8 1 0 -2.352381 -1.144902 -1.569549 9 6 0 -0.846216 0.698983 1.435931 10 1 0 -0.349208 1.254989 2.245393 11 6 0 -0.846040 -0.698265 1.436229 12 1 0 -0.348878 -1.253793 2.245925 13 1 0 -1.153075 -2.444238 0.192249 14 1 0 -1.153718 2.444338 0.191191 15 6 0 0.277286 -0.704247 -1.026109 16 1 0 -0.142382 -1.348963 -1.802470 17 6 0 0.277319 0.704244 -1.026166 18 1 0 -0.142165 1.348939 -1.802643 19 6 0 1.466970 -1.139654 -0.243262 20 6 0 1.467005 1.139592 -0.243261 21 8 0 1.949462 -2.219618 0.057845 22 8 0 1.949526 2.219538 0.057863 23 8 0 2.154927 -0.000041 0.218458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577895 0.8580915 0.6509493 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45885 -1.44114 -1.36646 -1.22985 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140041 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083413 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083430 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140034 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.900621 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909899 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909896 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.150360 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847286 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861272 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861280 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206911 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826733 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206882 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826730 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678876 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678885 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265266 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265261 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258671 Mulliken atomic charges: 1 1 C -0.140041 2 C -0.083413 3 C -0.083430 4 C -0.140034 5 H 0.099379 6 H 0.090101 7 H 0.099377 8 H 0.090104 9 C -0.150346 10 H 0.152715 11 C -0.150360 12 H 0.152714 13 H 0.138728 14 H 0.138720 15 C -0.206911 16 H 0.173267 17 C -0.206882 18 H 0.173270 19 C 0.321124 20 C 0.321115 21 O -0.265266 22 O -0.265261 23 O -0.258671 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049439 2 C 0.055307 3 C 0.055298 4 C 0.049448 9 C 0.002369 11 C 0.002354 15 C -0.033644 17 C -0.033613 19 C 0.321124 20 C 0.321115 21 O -0.265266 22 O -0.265261 23 O -0.258671 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041909 2 C -0.066521 3 C -0.066527 4 C -0.041874 5 H 0.050502 6 H 0.036081 7 H 0.050496 8 H 0.036083 9 C -0.188995 10 H 0.147450 11 C -0.188988 12 H 0.147448 13 H 0.098174 14 H 0.098171 15 C -0.150757 16 H 0.116800 17 C -0.150639 18 H 0.116788 19 C 1.115043 20 C 1.114980 21 O -0.711040 22 O -0.711013 23 O -0.809754 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044674 2 C 0.031650 3 C 0.031647 4 C 0.044704 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.041545 10 H 0.000000 11 C -0.041540 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.033956 16 H 0.000000 17 C -0.033851 18 H 0.000000 19 C 1.115043 20 C 1.114980 21 O -0.711040 22 O -0.711013 23 O -0.809754 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0003 Z= -1.9278 Tot= 6.1663 N-N= 4.686213433175D+02 E-N=-8.394462179169D+02 KE=-4.711700971308D+01 Exact polarizability: 98.589 -0.003 121.595 -0.849 -0.001 82.628 Approx polarizability: 66.325 -0.004 116.030 -0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3792 -1.2817 -0.6610 -0.0104 0.3612 0.6291 Low frequencies --- 2.3006 62.4671 111.7425 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3792 62.4671 111.7425 Red. masses -- 6.7025 4.3332 6.8018 Frc consts -- 2.5678 0.0100 0.0500 IR Inten -- 71.5717 1.5333 3.4384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 5 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 6 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 7 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 9 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 10 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 11 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 12 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 13 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 14 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 15 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 16 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 17 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 18 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 19 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 22 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6085 166.3864 188.1018 Red. masses -- 7.1835 15.5207 2.2264 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2327 0.9929 0.4167 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 0.11 0.07 -0.06 0.02 0.00 -0.01 -0.09 0.05 0.03 3 6 -0.11 0.07 0.06 0.02 0.00 0.00 0.09 0.05 -0.03 4 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 5 1 0.07 0.16 0.11 0.01 0.00 0.04 -0.11 -0.24 0.37 6 1 -0.06 0.16 0.02 -0.01 0.00 0.02 -0.38 0.17 0.18 7 1 -0.07 0.16 -0.12 0.01 0.00 0.04 0.11 -0.24 -0.37 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 9 6 0.07 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 10 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 11 6 -0.07 0.08 0.04 0.05 0.00 -0.01 0.02 0.08 0.00 12 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 0.09 0.02 13 1 -0.24 0.05 0.13 0.01 0.00 -0.01 0.11 0.05 0.03 14 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 15 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 16 1 0.02 -0.26 0.12 0.04 0.00 -0.04 0.06 -0.02 -0.04 17 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 -0.06 -0.02 0.04 19 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 20 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 21 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 22 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.8066 241.4703 340.3597 Red. masses -- 4.0735 3.2192 3.0430 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6968 0.6176 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 5 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 6 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 7 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 0.03 0.00 0.34 8 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 9 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 10 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 11 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 12 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 13 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 14 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 15 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 16 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 17 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 18 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 19 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 20 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 21 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2937 447.5344 492.3840 Red. masses -- 10.8438 7.7060 2.1132 Frc consts -- 0.9832 0.9093 0.3019 IR Inten -- 18.4964 0.2208 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 3 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 4 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 5 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 6 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 7 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 8 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 9 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 10 1 0.07 0.00 0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 11 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 12 1 0.07 0.00 0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 13 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 14 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 15 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 16 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 17 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 18 1 -0.20 -0.01 -0.11 0.08 -0.18 -0.37 -0.03 0.05 0.07 19 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 20 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 21 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 22 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 23 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6601 583.2036 600.5797 Red. masses -- 6.4143 5.5393 5.4336 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8655 0.8285 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 0.15 0.03 0.11 2 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 0.05 0.31 -0.02 3 6 0.04 -0.02 0.04 0.09 -0.06 0.12 0.05 -0.31 -0.02 4 6 0.06 0.09 0.06 0.18 0.20 0.12 0.15 -0.03 0.11 5 1 -0.08 0.10 -0.12 -0.19 0.14 -0.08 0.16 -0.13 0.28 6 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 -0.11 -0.03 0.08 7 1 0.08 0.10 0.12 0.19 0.14 0.08 0.16 0.13 0.28 8 1 0.05 0.05 0.07 0.28 0.17 0.12 -0.11 0.03 0.08 9 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 -0.11 0.02 -0.19 10 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 -0.15 -0.19 -0.01 11 6 0.01 -0.06 0.06 0.10 -0.18 0.17 -0.11 -0.02 -0.19 12 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 -0.15 0.19 -0.01 13 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 0.07 -0.30 0.00 14 1 0.03 -0.02 0.02 0.06 -0.06 0.06 0.07 0.30 0.00 15 6 0.19 -0.13 0.01 -0.06 0.05 0.02 -0.04 0.01 0.05 16 1 0.32 -0.33 0.11 -0.12 0.09 0.01 -0.06 0.00 0.06 17 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 -0.04 -0.01 0.05 18 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 -0.06 0.00 0.06 19 6 0.23 0.13 0.04 -0.09 -0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 -0.07 0.00 0.08 21 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 0.02 0.01 -0.02 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 0.02 -0.01 -0.02 23 8 0.00 0.20 0.00 0.00 -0.06 0.00 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8603 698.3393 732.3279 Red. masses -- 7.2721 12.1325 5.9017 Frc consts -- 1.9687 3.4860 1.8648 IR Inten -- 6.6295 1.3979 5.9389 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 2 6 -0.03 0.11 0.02 0.00 0.02 0.00 0.03 0.01 -0.02 3 6 -0.03 -0.11 0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 4 6 0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 5 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 0.02 -0.01 6 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 7 1 -0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 0.01 8 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 9 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 10 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 11 6 -0.01 0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 12 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 13 1 -0.21 -0.15 0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 14 1 -0.21 0.15 0.18 0.00 0.02 0.02 -0.15 0.05 0.12 15 6 -0.05 -0.03 0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 16 1 -0.31 0.09 0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 17 6 -0.05 0.03 0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 18 1 -0.31 -0.09 0.15 0.01 0.25 0.13 -0.41 0.19 0.20 19 6 0.26 -0.04 -0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 20 6 0.26 0.04 -0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 21 8 -0.05 -0.06 0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 22 8 -0.05 0.06 0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 23 8 -0.13 0.00 0.18 0.33 0.00 0.26 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 773.3544 800.3577 801.8354 Red. masses -- 6.3601 1.2579 1.1393 Frc consts -- 2.2412 0.4747 0.4316 IR Inten -- 2.2942 0.9329 62.5676 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 5 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 6 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 7 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 8 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 9 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 10 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 11 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 12 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 13 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 14 1 -0.13 0.05 0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 15 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 16 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 17 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 19 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6946 895.8670 974.0259 Red. masses -- 1.5252 1.1396 1.5971 Frc consts -- 0.6954 0.5389 0.8928 IR Inten -- 1.6602 15.7345 0.1953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 2 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 4 6 0.07 0.02 -0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 5 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 6 1 0.12 0.02 0.01 -0.06 0.09 0.03 0.09 0.07 0.02 7 1 0.15 0.02 0.20 0.01 0.11 0.09 0.12 0.03 0.14 8 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 9 6 -0.01 0.05 0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 10 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 11 6 0.01 0.04 -0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 12 1 -0.17 0.01 0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 13 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 14 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 15 6 0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 16 1 -0.01 0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 17 6 -0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 18 1 0.02 0.06 -0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 19 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7861 982.9164 995.1743 Red. masses -- 1.3121 1.4260 1.8983 Frc consts -- 0.7436 0.8117 1.1077 IR Inten -- 1.7851 6.1635 0.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 -0.01 0.01 0.00 -0.04 0.08 2 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 4 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 5 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 6 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 7 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 8 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 9 6 0.05 0.00 0.00 0.11 -0.02 -0.07 -0.04 -0.06 -0.08 10 1 -0.19 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 11 6 0.05 0.00 0.00 -0.11 -0.02 0.07 0.04 -0.06 0.08 12 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 13 1 0.38 0.05 -0.23 -0.20 -0.03 0.14 -0.26 0.06 0.14 14 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.26 0.06 -0.14 15 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 16 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.34 -0.15 0.31 17 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 18 1 0.24 -0.18 -0.27 -0.22 0.11 0.22 0.34 -0.15 -0.31 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7298 1060.4156 1071.3977 Red. masses -- 2.1781 1.6522 1.9838 Frc consts -- 1.4385 1.0946 1.3417 IR Inten -- 1.7686 2.3271 7.1462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 2 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 4 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 5 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 6 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 7 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 8 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 9 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 10 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 11 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 12 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 13 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 14 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 15 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 16 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 17 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 18 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 19 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 20 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 21 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.0821 1099.5551 1099.6912 Red. masses -- 1.6030 2.3234 1.7802 Frc consts -- 1.1306 1.6550 1.2684 IR Inten -- 5.1834 7.7846 13.9707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.01 0.02 -0.01 0.10 0.01 0.02 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 3 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 4 6 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 -0.10 0.01 -0.02 5 1 0.05 0.19 0.01 0.01 0.03 0.03 0.23 0.18 0.22 6 1 -0.06 -0.05 -0.05 0.01 0.03 0.00 0.08 0.25 0.10 7 1 0.05 -0.19 0.01 0.01 -0.03 0.04 -0.23 0.18 -0.22 8 1 -0.06 0.05 -0.05 0.01 -0.04 0.01 -0.08 0.25 -0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 10 1 0.02 -0.03 0.01 0.00 -0.02 0.01 -0.14 0.34 -0.19 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 12 1 0.02 0.03 0.01 -0.01 0.01 0.00 0.14 0.34 0.19 13 1 -0.03 -0.03 0.16 0.03 0.00 0.05 -0.05 -0.11 0.16 14 1 -0.03 0.03 0.16 0.03 0.00 0.05 0.05 -0.11 -0.16 15 6 0.11 0.03 0.06 0.12 -0.01 0.10 0.04 0.02 -0.01 16 1 -0.27 0.55 -0.16 0.43 -0.42 0.28 -0.01 -0.13 0.14 17 6 0.11 -0.03 0.07 0.12 0.01 0.10 -0.04 0.02 0.01 18 1 -0.27 -0.55 -0.16 0.42 0.43 0.28 0.02 -0.12 -0.14 19 6 -0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 20 6 -0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 21 8 -0.02 0.06 -0.02 -0.04 0.06 -0.02 0.00 0.02 0.00 22 8 -0.02 -0.06 -0.02 -0.04 -0.06 -0.02 0.00 0.02 0.00 23 8 -0.03 0.00 -0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 34 35 36 A A A Frequencies -- 1165.4762 1170.7473 1182.0156 Red. masses -- 1.2129 1.1503 1.2223 Frc consts -- 0.9707 0.9289 1.0062 IR Inten -- 1.6767 1.5617 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.04 0.00 0.07 0.04 0.02 0.02 2 6 -0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 -0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 0.00 0.00 -0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 5 1 0.22 0.36 0.16 0.16 0.51 0.07 0.12 0.14 0.11 6 1 -0.26 -0.35 -0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 7 1 0.22 -0.36 0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 8 1 -0.26 0.35 -0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 9 6 0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 10 1 0.03 0.01 0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 11 6 0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 12 1 0.03 -0.01 0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 13 1 -0.05 -0.03 -0.19 0.09 0.00 0.12 0.28 0.05 0.34 14 1 -0.05 0.03 -0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 15 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.12 -0.06 -0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.12 0.06 -0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 19 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5352 1204.1117 1208.9121 Red. masses -- 1.4136 1.1509 3.0574 Frc consts -- 1.2024 0.9832 2.6326 IR Inten -- 1.1210 33.5029 233.6090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 2 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 0.01 0.01 0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 5 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 6 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 7 1 -0.13 0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 8 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 9 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 10 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 11 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 12 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 13 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.19 0.00 0.31 14 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 15 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 16 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 17 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 18 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 19 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 20 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4299 1306.5618 1335.6833 Red. masses -- 1.1164 2.8464 1.3215 Frc consts -- 1.0121 2.8629 1.3891 IR Inten -- 2.6928 10.9503 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 6 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 7 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 8 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 9 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 10 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 11 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 12 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 0.07 0.39 0.22 13 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 14 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 15 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 16 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 17 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 18 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 19 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4468 1391.4758 1403.8583 Red. masses -- 1.1143 7.9879 1.4363 Frc consts -- 1.2711 9.1124 1.6678 IR Inten -- 2.8838 207.3598 10.5358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.06 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.06 5 1 0.07 -0.25 0.41 -0.02 0.06 -0.10 0.11 -0.17 0.41 6 1 0.44 -0.24 -0.08 -0.11 0.04 0.01 0.48 -0.11 -0.03 7 1 -0.07 -0.25 -0.41 -0.03 -0.11 -0.18 0.11 0.17 0.42 8 1 -0.43 -0.24 0.08 -0.19 -0.08 0.02 0.48 0.12 -0.03 9 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 10 1 0.01 -0.04 0.03 0.00 -0.02 -0.01 0.01 0.04 0.00 11 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 12 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 13 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 14 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 15 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 16 1 0.03 -0.02 0.00 -0.22 0.24 -0.18 -0.04 0.02 0.00 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 1 -0.03 -0.01 0.01 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 19 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 20 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 21 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2349 1441.3910 1480.0405 Red. masses -- 2.0954 2.3164 5.6583 Frc consts -- 2.4483 2.8354 7.3027 IR Inten -- 1.5406 3.1183 98.2212 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.21 0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 2 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 3 6 -0.02 0.05 -0.01 0.07 -0.08 0.04 0.15 0.06 0.07 4 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 5 1 -0.05 -0.34 0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 6 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 7 1 -0.05 0.34 0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 8 1 0.21 0.37 -0.16 0.26 -0.35 0.10 -0.08 0.10 -0.05 9 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 10 1 0.00 -0.07 0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 11 6 0.00 0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 12 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 13 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 14 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 16 1 -0.02 0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 18 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 20 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9452 1672.4886 1695.3793 Red. masses -- 4.5385 9.5411 8.4341 Frc consts -- 6.3824 15.7244 14.2831 IR Inten -- 2.8017 13.5511 18.2364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 -0.21 -0.14 -0.34 4 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 5 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 6 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 7 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 8 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 9 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 10 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 11 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 12 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 13 1 -0.19 0.05 -0.34 0.04 0.10 0.12 0.11 -0.15 0.08 14 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 15 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 0.02 0.00 0.00 16 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 17 6 0.01 0.06 0.00 -0.01 0.33 0.03 -0.02 0.01 0.00 18 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3524 2175.7802 2985.5339 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7042 IR Inten -- 616.8022 199.8027 0.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 5 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 -0.20 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 0.20 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 0.03 0.06 0.01 0.04 0.00 0.00 0.00 16 1 0.00 0.02 -0.03 0.02 0.07 0.03 0.00 0.00 0.00 17 6 -0.03 -0.04 -0.03 0.06 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 0.02 -0.07 0.03 0.00 0.00 0.00 19 6 -0.27 0.49 -0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 20 6 0.27 0.49 0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 0.14 -0.31 0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 0.14 0.31 0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0548 3078.3360 3079.2324 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8566 5.8768 IR Inten -- 11.2865 6.3320 2.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 5 1 0.51 -0.20 -0.21 0.32 -0.11 -0.16 0.38 -0.13 -0.18 6 1 0.00 0.14 -0.36 -0.04 -0.18 0.53 -0.04 -0.19 0.56 7 1 0.51 0.20 -0.21 0.35 0.12 -0.18 -0.35 -0.12 0.17 8 1 0.00 -0.14 -0.36 -0.04 0.20 0.57 0.04 -0.17 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4192 3165.3879 3179.5118 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3634 6.3607 6.4201 IR Inten -- 49.7365 10.4839 45.9649 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 3 6 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 10 1 -0.07 -0.08 -0.11 0.08 0.10 0.14 0.31 0.35 0.51 11 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 12 1 0.07 -0.08 0.12 0.08 -0.10 0.14 -0.31 0.35 -0.51 13 1 -0.10 0.69 0.07 -0.09 0.66 0.07 -0.02 0.16 0.02 14 1 0.09 0.67 -0.07 -0.10 -0.68 0.07 0.02 0.16 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8807 3220.0979 3226.9086 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6015 6.6716 IR Inten -- 73.9084 52.8124 86.2341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 13 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 14 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 16 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.42 0.50 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.01 -0.02 0.02 -0.28 0.42 -0.50 0.27 -0.42 0.50 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.851542103.203582772.47579 X 0.99984 0.00001 0.01763 Y -0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85809 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.2 (Joules/Mol) 116.08872 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.88 160.77 163.46 239.39 270.64 (Kelvin) 319.13 347.42 489.70 564.42 643.90 708.43 790.84 839.10 864.10 975.29 1004.75 1053.66 1112.68 1151.53 1153.66 1265.68 1288.95 1401.40 1411.13 1414.20 1431.83 1523.27 1525.70 1541.50 1574.14 1582.01 1582.21 1676.86 1684.44 1700.65 1728.74 1732.45 1739.35 1784.70 1879.85 1921.75 2001.98 2002.02 2019.84 2026.13 2073.84 2129.45 2222.83 2406.34 2439.27 3020.50 3130.46 4295.51 4327.91 4429.03 4430.32 4552.89 4554.28 4574.60 4589.52 4633.00 4642.80 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.559 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339682D-68 -68.468927 -157.655531 Total V=0 0.421300D+17 16.624591 38.279536 Vib (Bot) 0.351263D-82 -82.454367 -189.858197 Vib (Bot) 1 0.330482D+01 0.519148 1.195382 Vib (Bot) 2 0.183221D+01 0.262974 0.605521 Vib (Bot) 3 0.180138D+01 0.255606 0.588554 Vib (Bot) 4 0.121261D+01 0.083720 0.192772 Vib (Bot) 5 0.106473D+01 0.027240 0.062722 Vib (Bot) 6 0.891107D+00 -0.050070 -0.115290 Vib (Bot) 7 0.811484D+00 -0.090720 -0.208891 Vib (Bot) 8 0.545431D+00 -0.263260 -0.606178 Vib (Bot) 9 0.456892D+00 -0.340186 -0.783308 Vib (Bot) 10 0.383948D+00 -0.415728 -0.957248 Vib (Bot) 11 0.336040D+00 -0.473609 -1.090525 Vib (Bot) 12 0.285601D+00 -0.544240 -1.253158 Vib (Bot) 13 0.260446D+00 -0.584283 -1.345360 Vib (Bot) 14 0.248478D+00 -0.604712 -1.392402 Vib (V=0) 0.435664D+03 2.639151 6.076870 Vib (V=0) 1 0.384243D+01 0.584606 1.346105 Vib (V=0) 2 0.239921D+01 0.380067 0.875138 Vib (V=0) 3 0.236948D+01 0.374654 0.862673 Vib (V=0) 4 0.181165D+01 0.258073 0.594236 Vib (V=0) 5 0.167629D+01 0.224349 0.516582 Vib (V=0) 6 0.152180D+01 0.182357 0.419893 Vib (V=0) 7 0.145316D+01 0.162312 0.373737 Vib (V=0) 8 0.123993D+01 0.093397 0.215054 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113041D+01 0.053236 0.122580 Vib (V=0) 11 0.110243D+01 0.042351 0.097518 Vib (V=0) 12 0.107582D+01 0.031739 0.073083 Vib (V=0) 13 0.106377D+01 0.026846 0.061815 Vib (V=0) 14 0.105834D+01 0.024624 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103544D+07 6.015124 13.850336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004266 0.000001771 -0.000000649 2 6 -0.000004223 0.000000038 0.000002298 3 6 -0.000004854 0.000000067 0.000001307 4 6 0.000006155 0.000001637 0.000001656 5 1 -0.000000101 0.000001009 0.000000331 6 1 0.000000681 -0.000000617 -0.000000670 7 1 0.000000285 0.000000229 0.000001842 8 1 0.000003004 -0.000002268 -0.000012043 9 6 -0.000004737 0.000006450 0.000000945 10 1 -0.000000541 0.000000108 -0.000000095 11 6 -0.000001930 -0.000005907 0.000001095 12 1 -0.000000404 -0.000000166 0.000000092 13 1 0.000000239 -0.000005777 -0.000000999 14 1 -0.000001628 0.000002588 -0.000000811 15 6 -0.000009742 0.000001806 0.000005048 16 1 0.000007925 -0.000001526 -0.000000722 17 6 -0.000001319 -0.000000824 0.000004393 18 1 0.000001806 0.000006597 -0.000001061 19 6 0.000005175 -0.000007612 -0.000002827 20 6 0.000000151 0.000004256 0.000000706 21 8 0.000000604 -0.000001368 0.000000193 22 8 -0.000000213 0.000001239 0.000000189 23 8 -0.000000598 -0.000001727 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012043 RMS 0.000003418 1|1|UNPC-CHWS-LAP82|Freq|RAM1|ZDO|C10H10O3|RG2010|14-Mar-2013|0||# opt =(calcall,ts,noeigen) am1||AM1_TS||0,1|C,-2.925989882,-0.4895765775,-0 .1538829879|C,-1.457040518,-0.5673301369,-0.3944191478|C,-2.3833925281 ,1.9724007224,-0.1488933394|C,-3.4457372308,0.935325358,-0.0161949905| H,-3.4377848032,-0.9854225874,-1.0258584692|H,-3.1996030799,-1.0865496 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File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 14 20:38:35 2013.