Entering Link 1 = C:\G09W\l1.exe PID= 3788. 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 05-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\Exo_TS_2.c hk ------------------------------------------------------------------ # opt=(calcfc,ts,maxcycle=1000,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,6=1000,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,6=1000,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,6=1000,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- exo_prdt_ts ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 1.13351 0.00959 -0.58068 C 0.46656 2.32203 -0.58424 C -0.79929 1.44605 -0.58204 H 0.49795 2.98122 -1.48614 H -1.42757 1.648 -1.48395 C -0.29686 0.00959 -0.58068 O -0.96439 -1.02032 -0.58068 C 1.6355 1.34898 -0.58068 O 2.83417 1.6126 -0.58068 C -1.86179 1.90893 1.32082 C 0.33487 3.39119 1.32327 C -2.16554 3.41846 1.34607 C -1.04184 4.07912 1.30834 H -3.10732 3.90796 1.62825 H -0.94602 5.14456 1.55702 C -0.91886 1.55387 2.49432 C 0.33287 2.38083 2.48549 H -0.71296 0.52922 2.88892 H -1.6998 2.02551 3.13907 H 0.84186 3.32088 2.80952 H 0.33141 1.64787 3.32861 H 1.12559 4.10466 1.42636 H -2.7687 1.34506 1.38769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4304 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4304 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.5394 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1176 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5209 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.1907 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.1176 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.5218 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.228 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2273 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2273 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.54 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.5467 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.5391 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.54 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.07 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3041 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5003 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1171 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.1171 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.117 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.1172 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 110.5455 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 111.0937 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 105.5413 calculate D2E/DX2 analytically ! ! A4 A(3,2,11) 103.1234 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 110.957 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 114.6154 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.8796 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 110.9963 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 105.4054 calculate D2E/DX2 analytically ! ! A10 A(2,3,10) 105.9704 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 110.9103 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 112.5575 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 110.6578 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 109.2782 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 122.9492 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 127.7726 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 109.2293 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 122.9492 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 127.8214 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 108.1621 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 108.0331 calculate D2E/DX2 analytically ! ! A22 A(3,10,23) 110.3704 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 109.4401 calculate D2E/DX2 analytically ! ! A24 A(12,10,23) 110.3867 calculate D2E/DX2 analytically ! ! A25 A(16,10,23) 110.3853 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 105.276 calculate D2E/DX2 analytically ! ! A27 A(2,11,17) 109.6954 calculate D2E/DX2 analytically ! ! A28 A(2,11,22) 111.4012 calculate D2E/DX2 analytically ! ! A29 A(13,11,17) 107.4217 calculate D2E/DX2 analytically ! ! A30 A(13,11,22) 111.3413 calculate D2E/DX2 analytically ! ! A31 A(17,11,22) 111.452 calculate D2E/DX2 analytically ! ! A32 A(10,12,13) 109.0357 calculate D2E/DX2 analytically ! ! A33 A(10,12,14) 127.6062 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 121.3693 calculate D2E/DX2 analytically ! ! A35 A(11,13,12) 122.9603 calculate D2E/DX2 analytically ! ! A36 A(11,13,15) 110.6939 calculate D2E/DX2 analytically ! ! A37 A(12,13,15) 124.0624 calculate D2E/DX2 analytically ! ! A38 A(10,16,17) 112.1881 calculate D2E/DX2 analytically ! ! A39 A(10,16,18) 126.221 calculate D2E/DX2 analytically ! ! A40 A(10,16,19) 85.112 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 110.7248 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 110.7282 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 108.193 calculate D2E/DX2 analytically ! ! A44 A(11,17,16) 111.5412 calculate D2E/DX2 analytically ! ! A45 A(11,17,20) 70.5 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 147.3894 calculate D2E/DX2 analytically ! ! A47 A(16,17,21) 68.4588 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 109.5 calculate D2E/DX2 analytically ! ! A49 L(11,17,21,16,-1) 180.0 calculate D2E/DX2 analytically ! ! A50 L(11,17,21,16,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) 0.0543 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) -0.1419 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) 0.0606 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 120.2121 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,10) -122.4342 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -120.2826 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -0.1311 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,10) 117.2226 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,5) 123.314 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,6) -116.5345 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,10) 0.8191 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) 0.1688 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) -179.9819 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -120.264 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 59.5853 calculate D2E/DX2 analytically ! ! D18 D(11,2,8,1) 111.1654 calculate D2E/DX2 analytically ! ! D19 D(11,2,8,9) -68.9853 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,13) -54.8396 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,17) 60.4643 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,22) -175.6522 calculate D2E/DX2 analytically ! ! D23 D(4,2,11,13) 66.0443 calculate D2E/DX2 analytically ! ! D24 D(4,2,11,17) -178.6518 calculate D2E/DX2 analytically ! ! D25 D(4,2,11,22) -54.7683 calculate D2E/DX2 analytically ! ! D26 D(8,2,11,13) -167.3833 calculate D2E/DX2 analytically ! ! D27 D(8,2,11,17) -52.0794 calculate D2E/DX2 analytically ! ! D28 D(8,2,11,22) 71.8042 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 0.0527 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -179.8897 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 120.2608 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -59.6815 calculate D2E/DX2 analytically ! ! D33 D(10,3,6,1) -114.0828 calculate D2E/DX2 analytically ! ! D34 D(10,3,6,7) 65.9749 calculate D2E/DX2 analytically ! ! D35 D(2,3,10,12) 58.203 calculate D2E/DX2 analytically ! ! D36 D(2,3,10,16) -60.1672 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,23) 179.0592 calculate D2E/DX2 analytically ! ! D38 D(5,3,10,12) -63.2935 calculate D2E/DX2 analytically ! ! D39 D(5,3,10,16) 178.3363 calculate D2E/DX2 analytically ! ! D40 D(5,3,10,23) 57.5627 calculate D2E/DX2 analytically ! ! D41 D(6,3,10,12) 171.9813 calculate D2E/DX2 analytically ! ! D42 D(6,3,10,16) 53.611 calculate D2E/DX2 analytically ! ! D43 D(6,3,10,23) -67.1625 calculate D2E/DX2 analytically ! ! D44 D(3,10,12,13) -61.2486 calculate D2E/DX2 analytically ! ! D45 D(3,10,12,14) 134.8364 calculate D2E/DX2 analytically ! ! D46 D(16,10,12,13) 56.221 calculate D2E/DX2 analytically ! ! D47 D(16,10,12,14) -107.694 calculate D2E/DX2 analytically ! ! D48 D(23,10,12,13) 177.9053 calculate D2E/DX2 analytically ! ! D49 D(23,10,12,14) 13.9903 calculate D2E/DX2 analytically ! ! D50 D(3,10,16,17) 62.5916 calculate D2E/DX2 analytically ! ! D51 D(3,10,16,18) -77.984 calculate D2E/DX2 analytically ! ! D52 D(3,10,16,19) 173.0029 calculate D2E/DX2 analytically ! ! D53 D(12,10,16,17) -54.9589 calculate D2E/DX2 analytically ! ! D54 D(12,10,16,18) 164.4655 calculate D2E/DX2 analytically ! ! D55 D(12,10,16,19) 55.4524 calculate D2E/DX2 analytically ! ! D56 D(23,10,16,17) -176.6441 calculate D2E/DX2 analytically ! ! D57 D(23,10,16,18) 42.7803 calculate D2E/DX2 analytically ! ! D58 D(23,10,16,19) -66.2328 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,12) 67.2042 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,15) -129.3572 calculate D2E/DX2 analytically ! ! D61 D(17,11,13,12) -49.6591 calculate D2E/DX2 analytically ! ! D62 D(17,11,13,15) 113.7795 calculate D2E/DX2 analytically ! ! D63 D(22,11,13,12) -171.944 calculate D2E/DX2 analytically ! ! D64 D(22,11,13,15) -8.5054 calculate D2E/DX2 analytically ! ! D65 D(2,11,17,16) -67.3334 calculate D2E/DX2 analytically ! ! D66 D(2,11,17,20) 147.4891 calculate D2E/DX2 analytically ! ! D67 D(13,11,17,16) 46.5967 calculate D2E/DX2 analytically ! ! D68 D(13,11,17,20) -98.5808 calculate D2E/DX2 analytically ! ! D69 D(22,11,17,16) 168.8128 calculate D2E/DX2 analytically ! ! D70 D(22,11,17,20) 23.6353 calculate D2E/DX2 analytically ! ! D71 D(10,12,13,11) -3.305 calculate D2E/DX2 analytically ! ! D72 D(10,12,13,15) -164.5284 calculate D2E/DX2 analytically ! ! D73 D(14,12,13,11) 161.7986 calculate D2E/DX2 analytically ! ! D74 D(14,12,13,15) 0.5751 calculate D2E/DX2 analytically ! ! D75 D(10,16,17,11) 1.2622 calculate D2E/DX2 analytically ! ! D76 D(10,16,17,20) 88.4585 calculate D2E/DX2 analytically ! ! D77 D(10,16,17,21) -178.7378 calculate D2E/DX2 analytically ! ! D78 D(18,16,17,11) 148.0476 calculate D2E/DX2 analytically ! ! D79 D(18,16,17,20) -124.7561 calculate D2E/DX2 analytically ! ! D80 D(18,16,17,21) -31.9524 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,11) -91.9452 calculate D2E/DX2 analytically ! ! D82 D(19,16,17,20) -4.749 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,21) 88.0548 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 8 0 1.133511 0.009586 -0.580680 2 6 0 0.466563 2.322030 -0.584237 3 6 0 -0.799289 1.446050 -0.582042 4 1 0 0.497952 2.981221 -1.486141 5 1 0 -1.427568 1.648003 -1.483946 6 6 0 -0.296860 0.009586 -0.580680 7 8 0 -0.964393 -1.020321 -0.580679 8 6 0 1.635502 1.348976 -0.580680 9 8 0 2.834171 1.612601 -0.580679 10 6 0 -1.861793 1.908928 1.320822 11 6 0 0.334874 3.391188 1.323268 12 6 0 -2.165540 3.418465 1.346071 13 6 0 -1.041842 4.079118 1.308339 14 1 0 -3.107323 3.907962 1.628253 15 1 0 -0.946024 5.144556 1.557017 16 6 0 -0.918858 1.553870 2.494325 17 6 0 0.332866 2.380827 2.485492 18 1 0 -0.712960 0.529215 2.888918 19 1 0 -1.699799 2.025510 3.139065 20 1 0 0.841861 3.320883 2.809519 21 1 0 0.331410 1.647874 3.328613 22 1 0 1.125594 4.104656 1.426355 23 1 0 -2.768702 1.345062 1.387690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406705 0.000000 3 C 2.408142 1.539392 0.000000 4 H 3.170869 1.117564 2.203855 0.000000 5 H 3.171660 2.202617 1.117564 2.342029 0.000000 6 C 1.430371 2.435205 1.521797 3.206587 2.186047 7 O 2.337072 3.635788 2.471891 4.355531 2.854886 8 C 1.430371 1.520942 2.436725 2.185887 3.207445 9 O 2.337072 2.471613 3.637276 2.854978 4.356554 10 C 4.024308 3.036634 2.228017 3.820634 2.850150 11 C 3.962079 2.190666 2.949592 2.843843 3.745043 12 C 5.120211 3.443287 3.078097 3.912390 3.418791 13 C 4.986145 2.990733 3.250448 3.374234 3.722359 14 H 6.169391 4.492544 4.034034 4.853484 4.196995 15 H 5.938193 3.814057 4.275050 4.003236 4.658887 16 C 4.006580 3.462225 3.080577 4.459684 4.011768 17 C 3.957932 3.073202 3.400787 4.020149 4.403703 18 H 3.964540 4.082678 3.591044 5.159436 4.569933 19 H 5.091964 4.317873 3.872122 5.209225 4.646381 20 H 4.747968 3.557546 4.208451 4.322769 5.136407 21 H 4.313922 3.972800 4.075835 4.998740 5.123936 22 H 4.560466 2.766687 3.847989 3.184128 4.585153 23 H 4.570037 3.912787 2.787226 4.648327 3.183820 6 7 8 9 10 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.351167 3.517530 0.000000 9 O 3.517530 4.621836 1.227317 0.000000 10 C 3.110020 3.605764 4.019991 5.074997 0.000000 11 C 3.931837 4.977401 3.080143 3.610384 2.649990 12 C 4.338754 4.985774 4.737412 5.654257 1.540000 13 C 4.548019 5.438626 4.265001 4.967451 2.319956 14 H 5.289180 5.810293 5.824275 6.741618 2.375288 15 H 5.599918 6.525013 5.063641 5.597708 3.371010 16 C 3.496763 4.010509 4.002798 4.852250 1.546707 17 C 3.926927 4.759422 3.487548 4.030894 2.528968 18 H 3.532883 3.808200 4.269120 5.078776 2.383769 19 H 4.457431 4.863579 5.041669 5.879105 1.829165 20 H 4.873892 5.796727 4.001466 4.287303 3.394051 21 H 4.285006 4.907232 4.131896 4.641941 2.984881 22 H 4.777150 5.887412 3.447023 3.627363 3.709021 23 H 3.430449 3.567218 4.824055 5.944598 1.070000 11 12 13 14 15 11 C 0.000000 12 C 2.500667 0.000000 13 C 1.539096 1.304064 0.000000 14 H 3.494108 1.098267 2.097106 0.000000 15 H 2.183950 2.123937 1.098263 2.491074 0.000000 16 C 2.513754 2.519805 2.792591 3.328845 3.711106 17 C 1.540000 2.935474 2.481875 3.860299 3.183681 18 H 3.426384 3.583033 3.899769 4.328762 4.809330 19 H 3.049933 2.317772 2.828740 2.794156 3.577639 20 H 1.571916 3.345992 2.525232 4.163665 2.844482 21 H 2.657173 3.646947 3.446487 4.452427 4.122763 22 H 1.070000 3.362866 2.170797 4.242291 2.321652 23 H 3.717925 2.159754 3.234718 2.596342 4.217462 16 17 18 19 20 16 C 0.000000 17 C 1.500250 0.000000 18 H 1.117146 2.164479 0.000000 19 H 1.117140 2.164517 1.809785 0.000000 20 H 2.514322 1.117038 3.196433 2.871694 0.000000 21 H 1.506002 1.117173 1.592306 2.074692 1.824549 22 H 3.439019 2.172964 4.278217 3.903725 1.614913 23 H 2.165678 3.449305 2.673081 2.161684 4.354495 21 22 23 21 H 0.000000 22 H 3.207037 0.000000 23 H 3.670091 4.773090 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 8 0 -2.357041 0.077180 0.376725 2 6 0 -0.565591 -0.787950 -0.977707 3 6 0 -0.491109 0.749597 -0.989034 4 1 0 -0.700779 -1.191700 -2.010983 5 1 0 -0.588632 1.147575 -2.028771 6 6 0 -1.648120 1.216810 -0.117883 7 8 0 -1.968867 2.370664 0.150536 8 6 0 -1.758447 -1.131692 -0.098958 9 8 0 -2.185744 -2.245931 0.187739 10 6 0 1.460646 1.275708 -0.052058 11 6 0 1.311169 -1.369714 -0.009029 12 6 0 2.581252 0.605495 -0.868548 13 6 0 2.419846 -0.687984 -0.830549 14 1 0 3.525622 1.054158 -1.204785 15 1 0 3.194405 -1.413132 -1.114096 16 6 0 1.466970 0.713665 1.388904 17 6 0 1.364525 -0.782876 1.413777 18 1 0 0.951459 1.159977 2.273816 19 1 0 2.536068 1.037176 1.408221 20 1 0 1.899815 -1.763113 1.394414 21 1 0 1.403231 -0.357163 2.445932 22 1 0 1.432004 -2.432818 0.001363 23 1 0 1.593177 2.337383 -0.038602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1922859 0.7161728 0.5646059 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 453.5730708637 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) = 0.276204080988 A.U. after 16 cycles Convg = 0.9706D-08 -V/T = 1.0059 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 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= 69 RMS=1.28D-02 Max=1.12D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=2.59D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.83D-04 Max=6.19D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.35D-04 Max=1.41D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.93D-05 Max=3.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.00D-06 Max=8.56D-05 LinEq1: Iter= 6 NonCon= 4 RMS=1.31D-06 Max=1.13D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.41D-07 Max=2.34D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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 -- -1.49406 -1.45578 -1.42282 -1.35559 -1.20935 Alpha occ. eigenvalues -- -1.18349 -1.15294 -0.95660 -0.90870 -0.83679 Alpha occ. eigenvalues -- -0.80978 -0.77792 -0.67167 -0.65146 -0.64779 Alpha occ. eigenvalues -- -0.62265 -0.62132 -0.59711 -0.56662 -0.56102 Alpha occ. eigenvalues -- -0.55087 -0.53964 -0.51769 -0.50561 -0.50416 Alpha occ. eigenvalues -- -0.47036 -0.44526 -0.44355 -0.43370 -0.41232 Alpha occ. eigenvalues -- -0.40846 -0.39698 -0.37334 -0.31898 Alpha virt. eigenvalues -- -0.02271 -0.01452 0.01967 0.03470 0.05422 Alpha virt. eigenvalues -- 0.06306 0.06627 0.09905 0.10923 0.11233 Alpha virt. eigenvalues -- 0.11468 0.12434 0.12614 0.13483 0.13611 Alpha virt. eigenvalues -- 0.13934 0.14413 0.14632 0.15063 0.15316 Alpha virt. eigenvalues -- 0.15638 0.16540 0.16772 0.17096 0.18769 Alpha virt. eigenvalues -- 0.20972 0.23418 0.24108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.268759 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.236180 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.179953 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864503 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864025 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.680467 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.271652 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.672541 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.272544 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.014061 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.910040 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.145046 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.171356 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840056 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.871851 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.132667 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.421182 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871888 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.934143 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.843140 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.758966 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884982 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.889997 Mulliken atomic charges: 1 1 O -0.268759 2 C -0.236180 3 C -0.179953 4 H 0.135497 5 H 0.135975 6 C 0.319533 7 O -0.271652 8 C 0.327459 9 O -0.272544 10 C -0.014061 11 C 0.089960 12 C -0.145046 13 C -0.171356 14 H 0.159944 15 H 0.128149 16 C -0.132667 17 C -0.421182 18 H 0.128112 19 H 0.065857 20 H 0.156860 21 H 0.241034 22 H 0.115018 23 H 0.110003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.268759 2 C -0.100683 3 C -0.043979 6 C 0.319533 7 O -0.271652 8 C 0.327459 9 O -0.272544 10 C 0.095941 11 C 0.204977 12 C 0.014898 13 C -0.043206 16 C 0.061302 17 C -0.023288 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.268759 2 C -0.236180 3 C -0.179953 4 H 0.135497 5 H 0.135975 6 C 0.319533 7 O -0.271652 8 C 0.327459 9 O -0.272544 10 C -0.014061 11 C 0.089960 12 C -0.145046 13 C -0.171356 14 H 0.159944 15 H 0.128149 16 C -0.132667 17 C -0.421182 18 H 0.128112 19 H 0.065857 20 H 0.156860 21 H 0.241034 22 H 0.115018 23 H 0.110003 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.268759 2 C -0.100683 3 C -0.043979 4 H 0.000000 5 H 0.000000 6 C 0.319533 7 O -0.271652 8 C 0.327459 9 O -0.272544 10 C 0.095941 11 C 0.204977 12 C 0.014898 13 C -0.043206 14 H 0.000000 15 H 0.000000 16 C 0.061302 17 C -0.023288 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.4153 Y= -0.1527 Z= -0.5732 Tot= 7.4390 N-N= 4.535730708637D+02 E-N=-8.105197193033D+02 KE=-4.642531664680D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.294 3.740 108.933 7.873 3.030 59.564 Calling FoFJK, ICntrl= 100147 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 8 -0.008141931 0.007322728 -0.000352534 2 6 -0.032217360 -0.016895138 0.036571795 3 6 0.022790448 0.024564161 0.036724322 4 1 0.002219873 0.007083186 0.020152989 5 1 -0.008568668 0.000463708 0.020359073 6 6 -0.000106532 0.035156476 0.012053859 7 8 0.028429585 0.007155106 -0.000556983 8 6 -0.033552869 0.016964960 0.010790482 9 8 -0.017227664 -0.024673753 -0.000615973 10 6 0.026682423 0.010115257 -0.039340358 11 6 -0.047456004 -0.064264080 -0.064926216 12 6 -0.000652951 -0.077163315 -0.000533581 13 6 0.098087482 0.021183805 0.009562517 14 1 -0.005878323 -0.013135693 -0.012356336 15 1 -0.001834327 0.006574586 -0.011180901 16 6 -0.082984977 0.052908125 -0.035220429 17 6 -0.022250101 0.033733718 -0.041689984 18 1 -0.013216443 -0.012337153 -0.024926247 19 1 -0.002139698 -0.003194974 0.040410776 20 1 -0.014312271 0.006519074 0.077768251 21 1 0.100870042 -0.011873759 0.009924889 22 1 0.027097099 0.015570729 -0.026093594 23 1 -0.015636831 -0.021777755 -0.016525816 ------------------------------------------------------------------- Cartesian Forces: Max 0.100870042 RMS 0.033348847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083147279 RMS 0.021543186 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 --- -0.02497 -0.01162 -0.00481 -0.00014 0.00197 Eigenvalues --- 0.00649 0.00978 0.01018 0.01380 0.01647 Eigenvalues --- 0.01714 0.02029 0.02150 0.02323 0.02693 Eigenvalues --- 0.02787 0.02908 0.03089 0.03187 0.03336 Eigenvalues --- 0.03524 0.03650 0.04034 0.04067 0.04917 Eigenvalues --- 0.05174 0.05358 0.06199 0.07686 0.08390 Eigenvalues --- 0.08779 0.09164 0.10545 0.10793 0.11537 Eigenvalues --- 0.12274 0.14695 0.15183 0.16231 0.18416 Eigenvalues --- 0.24324 0.25624 0.26068 0.26619 0.28293 Eigenvalues --- 0.28671 0.31432 0.32102 0.32486 0.32555 Eigenvalues --- 0.33397 0.33753 0.35829 0.36107 0.36803 Eigenvalues --- 0.37615 0.41376 0.43316 0.47109 0.49728 Eigenvalues --- 0.80952 1.10698 1.11451 Eigenvectors required to have negative eigenvalues: R6 R9 D68 D62 R3 1 -0.70732 -0.55957 0.10428 -0.09948 0.09900 D61 D67 D47 D8 D6 1 -0.09883 0.09557 0.08234 0.07948 -0.07574 RFO step: Lambda0=6.888695043D-02 Lambda=-1.89830458D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.03401233 RMS(Int)= 0.00212821 Iteration 2 RMS(Cart)= 0.00189257 RMS(Int)= 0.00052282 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00052279 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.03710 0.00000 -0.01057 -0.01067 2.69234 R2 2.70301 -0.03408 0.00000 -0.00880 -0.00888 2.69413 R3 2.90903 -0.04199 0.00000 -0.04992 -0.05014 2.85889 R4 2.11189 -0.01202 0.00000 -0.00754 -0.00754 2.10435 R5 2.87416 -0.02816 0.00000 -0.01673 -0.01668 2.85748 R6 4.13976 -0.07437 0.00000 0.12863 0.12853 4.26829 R7 2.11189 -0.01153 0.00000 -0.00729 -0.00729 2.10460 R8 2.87578 -0.02563 0.00000 -0.01443 -0.01441 2.86137 R9 4.21034 -0.07783 0.00000 0.13074 0.13068 4.34102 R10 2.31929 -0.02147 0.00000 -0.00298 -0.00298 2.31631 R11 2.31929 -0.02213 0.00000 -0.00304 -0.00304 2.31626 R12 2.91018 -0.06070 0.00000 -0.05883 -0.05860 2.85158 R13 2.92285 -0.02897 0.00000 -0.02520 -0.02505 2.89780 R14 2.02201 0.02370 0.00000 0.01080 0.01080 2.03281 R15 2.90847 -0.04763 0.00000 -0.04832 -0.04825 2.86022 R16 2.91018 0.00878 0.00000 -0.01967 -0.01981 2.89036 R17 2.02201 0.02789 0.00000 0.01138 0.01138 2.03339 R18 2.46432 0.05934 0.00000 0.02339 0.02371 2.48803 R19 2.07542 -0.00399 0.00000 -0.00048 -0.00048 2.07494 R20 2.07542 0.00369 0.00000 0.00255 0.00255 2.07797 R21 2.83506 0.06428 0.00000 0.00791 0.00792 2.84298 R22 2.11110 0.00008 0.00000 -0.00387 -0.00387 2.10723 R23 2.11109 0.02347 0.00000 0.00937 0.00937 2.12046 R24 2.11090 0.02152 0.00000 0.01937 0.01937 2.13027 R25 2.11115 0.01515 0.00000 0.00098 0.00098 2.11213 A1 1.92938 -0.01161 0.00000 -0.01004 -0.01015 1.91924 A2 1.93895 -0.00062 0.00000 0.01735 0.01724 1.95619 A3 1.84204 -0.00301 0.00000 0.00540 0.00536 1.84740 A4 1.79984 0.01134 0.00000 -0.00145 -0.00167 1.79818 A5 1.93656 0.00931 0.00000 0.02065 0.02012 1.95668 A6 2.00042 -0.00967 0.00000 -0.02002 -0.01984 1.98057 A7 1.93521 -0.00696 0.00000 -0.02120 -0.02113 1.91408 A8 1.93725 0.00136 0.00000 0.01797 0.01782 1.95507 A9 1.83967 -0.00422 0.00000 0.00430 0.00435 1.84402 A10 1.84953 0.01178 0.00000 0.00396 0.00380 1.85334 A11 1.93575 0.00937 0.00000 0.02166 0.02108 1.95683 A12 1.96450 -0.01179 0.00000 -0.02533 -0.02511 1.93938 A13 1.93134 -0.00596 0.00000 -0.02133 -0.02136 1.90998 A14 1.90726 0.00965 0.00000 0.00025 0.00027 1.90753 A15 2.14587 -0.02798 0.00000 -0.01808 -0.01809 2.12778 A16 2.23005 0.01833 0.00000 0.01783 0.01782 2.24787 A17 1.90641 0.00919 0.00000 0.00009 0.00015 1.90656 A18 2.14587 -0.02825 0.00000 -0.01912 -0.01916 2.12671 A19 2.23090 0.01906 0.00000 0.01905 0.01901 2.24991 A20 1.88778 -0.01346 0.00000 -0.02587 -0.02545 1.86233 A21 1.88553 -0.00723 0.00000 -0.02898 -0.02848 1.85705 A22 1.92633 -0.00235 0.00000 -0.00888 -0.00889 1.91743 A23 1.91009 0.01062 0.00000 0.02792 0.02676 1.93685 A24 1.92661 0.00842 0.00000 0.02082 0.02034 1.94695 A25 1.92659 0.00345 0.00000 0.01348 0.01282 1.93940 A26 1.83741 -0.01475 0.00000 -0.02362 -0.02316 1.81425 A27 1.91455 -0.00524 0.00000 -0.02751 -0.02723 1.88732 A28 1.94432 -0.00235 0.00000 -0.00854 -0.00865 1.93567 A29 1.87486 0.02043 0.00000 0.03158 0.03057 1.90543 A30 1.94327 0.00015 0.00000 0.01372 0.01331 1.95658 A31 1.94520 0.00164 0.00000 0.01328 0.01283 1.95803 A32 1.90303 0.01121 0.00000 0.01776 0.01767 1.92070 A33 2.22715 -0.01703 0.00000 -0.01118 -0.01122 2.21593 A34 2.11829 0.00823 0.00000 -0.00246 -0.00248 2.11581 A35 2.14606 -0.01165 0.00000 0.00015 -0.00013 2.14594 A36 1.93197 0.00780 0.00000 0.01069 0.01083 1.94280 A37 2.16530 0.00582 0.00000 -0.00862 -0.00854 2.15676 A38 1.95805 0.01213 0.00000 0.01156 0.01105 1.96910 A39 2.20297 -0.04081 0.00000 -0.03188 -0.03153 2.17145 A40 1.48548 0.02998 0.00000 0.03435 0.03458 1.52006 A41 1.93251 0.01630 0.00000 0.01236 0.01260 1.94512 A42 1.93257 -0.00641 0.00000 -0.01694 -0.01744 1.91513 A43 1.88832 -0.00895 0.00000 -0.00898 -0.00868 1.87965 A44 1.94676 -0.02820 0.00000 0.00107 0.00115 1.94791 A45 1.23046 0.04132 0.00000 0.03261 0.03594 1.26640 A46 2.57243 -0.02451 0.00000 -0.07595 -0.07720 2.49523 A47 1.19483 0.08315 0.00000 0.08042 0.08189 1.27672 A48 1.91114 -0.06159 0.00000 -0.05446 -0.05062 1.86052 A49 3.14159 0.05495 0.00000 0.08149 0.08303 3.22462 A50 3.14159 -0.04678 0.00000 -0.08480 -0.08404 3.05755 D1 0.00095 -0.00083 0.00000 0.00335 0.00348 0.00443 D2 -3.14159 -0.00184 0.00000 0.00685 0.00696 -3.13463 D3 -0.00248 0.00115 0.00000 -0.00422 -0.00436 -0.00684 D4 3.14159 0.00184 0.00000 -0.00877 -0.00885 3.13274 D5 0.00106 0.00010 0.00000 -0.00201 -0.00199 -0.00093 D6 2.09810 0.00953 0.00000 0.03632 0.03639 2.13449 D7 -2.13688 0.00619 0.00000 0.01588 0.01586 -2.12102 D8 -2.09933 -0.00893 0.00000 -0.03967 -0.03974 -2.13906 D9 -0.00229 0.00050 0.00000 -0.00134 -0.00135 -0.00364 D10 2.04592 -0.00284 0.00000 -0.02178 -0.02188 2.02404 D11 2.15223 -0.00483 0.00000 -0.01763 -0.01766 2.13457 D12 -2.03391 0.00460 0.00000 0.02070 0.02072 -2.01319 D13 0.01430 0.00126 0.00000 0.00026 0.00019 0.01448 D14 0.00295 -0.00098 0.00000 0.00338 0.00349 0.00644 D15 -3.14128 -0.00181 0.00000 0.00814 0.00833 -3.13295 D16 -2.09900 -0.00350 0.00000 -0.03207 -0.03238 -2.13138 D17 1.03996 -0.00433 0.00000 -0.02731 -0.02754 1.01242 D18 1.94020 0.00752 0.00000 -0.00494 -0.00505 1.93515 D19 -1.20402 0.00670 0.00000 -0.00018 -0.00022 -1.20424 D20 -0.95713 -0.00409 0.00000 -0.00413 -0.00405 -0.96118 D21 1.05530 0.00943 0.00000 0.00720 0.00708 1.06238 D22 -3.06571 0.00616 0.00000 -0.00136 -0.00136 -3.06707 D23 1.15269 -0.00249 0.00000 0.00527 0.00517 1.15786 D24 -3.11806 0.01104 0.00000 0.01659 0.01629 -3.10177 D25 -0.95589 0.00776 0.00000 0.00804 0.00786 -0.94803 D26 -2.92139 -0.00356 0.00000 -0.00087 -0.00079 -2.92218 D27 -0.90896 0.00996 0.00000 0.01046 0.01033 -0.89863 D28 1.25322 0.00669 0.00000 0.00190 0.00189 1.25511 D29 0.00092 0.00017 0.00000 -0.00112 -0.00120 -0.00029 D30 -3.13967 0.00128 0.00000 -0.00481 -0.00497 3.13855 D31 2.09895 0.00433 0.00000 0.03475 0.03506 2.13401 D32 -1.04164 0.00543 0.00000 0.03105 0.03130 -1.01034 D33 -1.99112 -0.00851 0.00000 0.00200 0.00208 -1.98904 D34 1.15148 -0.00740 0.00000 -0.00169 -0.00169 1.14979 D35 1.01583 -0.00165 0.00000 -0.00150 -0.00152 1.01432 D36 -1.05012 -0.00291 0.00000 -0.00457 -0.00460 -1.05472 D37 3.12517 -0.00120 0.00000 0.00240 0.00233 3.12750 D38 -1.10468 -0.00416 0.00000 -0.01133 -0.01110 -1.11578 D39 3.11256 -0.00543 0.00000 -0.01440 -0.01419 3.09836 D40 1.00466 -0.00372 0.00000 -0.00743 -0.00726 0.99740 D41 3.00164 -0.00311 0.00000 -0.00456 -0.00460 2.99704 D42 0.93569 -0.00437 0.00000 -0.00763 -0.00768 0.92801 D43 -1.17221 -0.00266 0.00000 -0.00066 -0.00075 -1.17296 D44 -1.06899 0.00601 0.00000 -0.00387 -0.00404 -1.07303 D45 2.35334 -0.00569 0.00000 -0.02060 -0.02063 2.33271 D46 0.98124 -0.00441 0.00000 -0.03779 -0.03815 0.94309 D47 -1.87961 -0.01612 0.00000 -0.05452 -0.05474 -1.93435 D48 3.10503 0.01227 0.00000 0.01070 0.01085 3.11589 D49 0.24418 0.00056 0.00000 -0.00603 -0.00573 0.23844 D50 1.09243 -0.00793 0.00000 0.00831 0.00839 1.10082 D51 -1.36108 0.00250 0.00000 0.01375 0.01361 -1.34747 D52 3.01947 -0.00204 0.00000 0.00454 0.00475 3.02422 D53 -0.95921 0.00642 0.00000 0.04029 0.04064 -0.91858 D54 2.87046 0.01684 0.00000 0.04573 0.04586 2.91632 D55 0.96783 0.01231 0.00000 0.03652 0.03700 1.00483 D56 -3.08302 -0.01326 0.00000 -0.01262 -0.01262 -3.09564 D57 0.74666 -0.00283 0.00000 -0.00718 -0.00740 0.73925 D58 -1.15598 -0.00737 0.00000 -0.01639 -0.01626 -1.17224 D59 1.17293 -0.00384 0.00000 0.01688 0.01684 1.18977 D60 -2.25771 0.00452 0.00000 0.02337 0.02332 -2.23439 D61 -0.86671 -0.00010 0.00000 0.04532 0.04571 -0.82100 D62 1.98583 0.00826 0.00000 0.05180 0.05220 2.03802 D63 -3.00099 -0.01571 0.00000 -0.00046 -0.00066 -3.00165 D64 -0.14845 -0.00736 0.00000 0.00602 0.00583 -0.14262 D65 -1.17519 0.00407 0.00000 -0.01540 -0.01540 -1.19059 D66 2.57417 0.02144 0.00000 0.06047 0.06003 2.63421 D67 0.81327 -0.00505 0.00000 -0.04020 -0.04062 0.77264 D68 -1.72056 0.01232 0.00000 0.03567 0.03481 -1.68574 D69 2.94634 0.00968 0.00000 0.00593 0.00611 2.95245 D70 0.41251 0.02705 0.00000 0.08180 0.08154 0.49406 D71 -0.05768 -0.00134 0.00000 -0.00582 -0.00585 -0.06353 D72 -2.87156 -0.01056 0.00000 -0.01660 -0.01652 -2.88808 D73 2.82392 0.00463 0.00000 0.00772 0.00770 2.83162 D74 0.01004 -0.00459 0.00000 -0.00305 -0.00297 0.00707 D75 0.02203 0.00209 0.00000 0.00274 0.00281 0.02484 D76 1.54389 0.02850 0.00000 0.04158 0.04145 1.58534 D77 -3.11956 0.04887 0.00000 0.08755 0.08685 -3.03271 D78 2.58392 -0.02982 0.00000 -0.01994 -0.01967 2.56425 D79 -2.17741 -0.00342 0.00000 0.01890 0.01897 -2.15844 D80 -0.55767 0.01695 0.00000 0.06487 0.06437 -0.49330 D81 -1.60475 -0.03457 0.00000 -0.03421 -0.03380 -1.63854 D82 -0.08289 -0.00817 0.00000 0.00464 0.00484 -0.07805 D83 1.53685 0.01221 0.00000 0.05060 0.05024 1.58709 Item Value Threshold Converged? Maximum Force 0.083147 0.000450 NO RMS Force 0.021543 0.000300 NO Maximum Displacement 0.240978 0.001800 NO RMS Displacement 0.034179 0.001200 NO Predicted change in Energy=-4.147350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.128497 0.008444 -0.560075 2 6 0 0.459936 2.308410 -0.613392 3 6 0 -0.786184 1.450555 -0.609324 4 1 0 0.501465 2.982136 -1.499066 5 1 0 -1.434008 1.651088 -1.492759 6 6 0 -0.296114 0.018293 -0.575096 7 8 0 -0.951462 -1.017404 -0.558214 8 6 0 1.624713 1.344874 -0.576153 9 8 0 2.825695 1.589188 -0.558288 10 6 0 -1.886593 1.928859 1.349580 11 6 0 0.324007 3.413118 1.352004 12 6 0 -2.164390 3.412026 1.339999 13 6 0 -1.032270 4.083025 1.300963 14 1 0 -3.111720 3.907942 1.589532 15 1 0 -0.955151 5.158604 1.516215 16 6 0 -0.927377 1.557440 2.486868 17 6 0 0.332028 2.380359 2.480170 18 1 0 -0.731453 0.515003 2.830943 19 1 0 -1.674257 2.013699 3.189084 20 1 0 0.790566 3.327060 2.885482 21 1 0 0.458930 1.600305 3.270515 22 1 0 1.124328 4.125932 1.447952 23 1 0 -2.795832 1.356889 1.407043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.395759 0.000000 3 C 2.397522 1.512861 0.000000 4 H 3.180836 1.113575 2.189846 0.000000 5 H 3.183490 2.189151 1.113709 2.348996 0.000000 6 C 1.424725 2.411994 1.514171 3.205342 2.191559 7 O 2.319180 3.613327 2.474014 4.358041 2.868288 8 C 1.425670 1.512116 2.413440 2.189539 3.207757 9 O 2.319318 2.473283 3.614899 2.868346 4.361437 10 C 4.052845 3.082778 2.297168 3.863548 2.891520 11 C 3.986860 2.258680 2.988475 2.888915 3.779952 12 C 5.102721 3.452650 3.089770 3.918147 3.414510 13 C 4.973388 3.006774 3.261848 3.377049 3.725667 14 H 6.148685 4.490891 4.035075 4.842691 4.172364 15 H 5.930997 3.829008 4.277394 3.993828 4.646063 16 C 3.988718 3.478536 3.101252 4.467552 4.012839 17 C 3.937440 3.097041 3.414661 4.028047 4.408502 18 H 3.900643 4.061916 3.565626 5.133791 4.525337 19 H 5.092413 4.370407 3.941283 5.258364 4.702007 20 H 4.795756 3.659109 4.268616 4.407585 5.189085 21 H 4.201876 3.947930 4.077485 4.965901 5.125873 22 H 4.581038 2.827356 3.878155 3.221978 4.617112 23 H 4.592191 3.948111 2.848367 4.686051 3.217138 6 7 8 9 10 6 C 0.000000 7 O 1.225738 0.000000 8 C 2.334394 3.495334 0.000000 9 O 3.494808 4.589252 1.225710 0.000000 10 C 3.143925 3.632439 4.047068 5.095193 0.000000 11 C 3.952606 4.990518 3.112435 3.637908 2.662665 12 C 4.321512 4.969331 4.722505 5.641558 1.508989 13 C 4.536912 5.429313 4.252128 4.955798 2.317900 14 H 5.267126 5.791248 5.804593 6.726265 2.339931 15 H 5.588444 6.515086 5.057493 5.598133 3.365502 16 C 3.484693 3.987847 3.992549 4.833170 1.533451 17 C 3.912616 4.735389 3.476258 4.009557 2.530685 18 H 3.469487 3.725997 4.224750 5.029320 2.351122 19 H 4.477719 4.873629 5.050499 5.871334 1.853661 20 H 4.909624 5.811030 4.075264 4.361364 3.388383 21 H 4.226296 4.847759 4.027549 4.501270 3.049495 22 H 4.794067 5.898094 3.475870 3.654411 3.728600 23 H 3.459668 3.591824 4.845042 5.959702 1.075717 11 12 13 14 15 11 C 0.000000 12 C 2.488427 0.000000 13 C 1.513562 1.316609 0.000000 14 H 3.479295 1.098013 2.106665 0.000000 15 H 2.170239 2.131630 1.099614 2.494058 0.000000 16 C 2.509466 2.506991 2.792123 3.331880 3.729789 17 C 1.529515 2.931968 2.480103 3.871195 3.210092 18 H 3.420575 3.559349 3.893856 4.326524 4.831313 19 H 3.053899 2.369529 2.873893 2.865838 3.634011 20 H 1.605191 3.335791 2.530793 4.152679 2.876972 21 H 2.642950 3.727068 3.502387 4.571699 4.211732 22 H 1.076022 3.367044 2.162027 4.244016 2.322779 23 H 3.736911 2.151000 3.248572 2.577005 4.225289 16 17 18 19 20 16 C 0.000000 17 C 1.504441 0.000000 18 H 1.115100 2.175681 0.000000 19 H 1.122100 2.159208 1.806442 0.000000 20 H 2.498355 1.127288 3.197997 2.809349 0.000000 21 H 1.593043 1.117691 1.669765 2.174399 1.799978 22 H 3.447607 2.177209 4.288986 3.914735 1.678119 23 H 2.167341 3.461590 2.645359 2.205675 4.350817 21 22 23 21 H 0.000000 22 H 3.184853 0.000000 23 H 3.758358 4.799680 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 8 0 -2.348381 0.075748 0.380477 2 6 0 -0.586771 -0.774025 -1.003097 3 6 0 -0.511762 0.736952 -1.011555 4 1 0 -0.703380 -1.193116 -2.028190 5 1 0 -0.586011 1.152906 -2.042000 6 6 0 -1.644721 1.207255 -0.123900 7 8 0 -1.968045 2.353463 0.166103 8 6 0 -1.754561 -1.124505 -0.108713 9 8 0 -2.184138 -2.230583 0.198563 10 6 0 1.497176 1.283893 -0.040984 11 6 0 1.345941 -1.374158 -0.000053 12 6 0 2.571834 0.612965 -0.860747 13 6 0 2.413894 -0.693754 -0.829147 14 1 0 3.504360 1.065032 -1.223604 15 1 0 3.186628 -1.407587 -1.149266 16 6 0 1.458684 0.716634 1.383167 17 6 0 1.353328 -0.783857 1.410941 18 1 0 0.902689 1.180171 2.231372 19 1 0 2.534553 1.022537 1.472819 20 1 0 1.967546 -1.728762 1.436784 21 1 0 1.262437 -0.433080 2.468262 22 1 0 1.458968 -2.444208 0.006550 23 1 0 1.618459 2.352688 -0.029336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957057 0.7147767 0.5662350 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 453.6365050253 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) = 0.234720371989 A.U. after 15 cycles Convg = 0.8139D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005671057 0.004987266 0.000013979 2 6 -0.029858645 -0.013916758 0.031697039 3 6 0.019717780 0.021928038 0.030808643 4 1 0.002635351 0.008731797 0.019138050 5 1 -0.009874883 0.000564829 0.019338467 6 6 -0.002023566 0.030015001 0.011668889 7 8 0.023502072 0.004524804 -0.000621816 8 6 -0.027721500 0.015531430 0.010661536 9 8 -0.013048540 -0.020757734 -0.000722880 10 6 0.020513769 0.005975340 -0.035769455 11 6 -0.037381824 -0.057353605 -0.058887582 12 6 0.004859740 -0.064418857 0.001323552 13 6 0.083329253 0.018687507 0.011195598 14 1 -0.005618198 -0.011354161 -0.012773578 15 1 -0.002227765 0.005566077 -0.012000971 16 6 -0.071398120 0.052901374 -0.022519696 17 6 -0.024671189 0.028766178 -0.028315561 18 1 -0.010323170 -0.008844764 -0.021889361 19 1 0.001102164 -0.005022138 0.034798475 20 1 -0.018420643 0.000104788 0.069198177 21 1 0.090855769 -0.008131884 -0.006093850 22 1 0.023783621 0.010902260 -0.024280276 23 1 -0.012060418 -0.019386788 -0.015967379 ------------------------------------------------------------------- Cartesian Forces: Max 0.090855769 RMS 0.029065836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074585296 RMS 0.018976202 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03233 -0.00972 -0.00252 0.00109 0.00212 Eigenvalues --- 0.00651 0.00978 0.01018 0.01375 0.01645 Eigenvalues --- 0.01721 0.02029 0.02149 0.02323 0.02706 Eigenvalues --- 0.02789 0.02906 0.03086 0.03182 0.03342 Eigenvalues --- 0.03532 0.03648 0.04033 0.04067 0.04924 Eigenvalues --- 0.05173 0.05346 0.06186 0.07722 0.08388 Eigenvalues --- 0.08778 0.09161 0.10545 0.10791 0.11549 Eigenvalues --- 0.12271 0.14695 0.15188 0.16230 0.18411 Eigenvalues --- 0.24304 0.25626 0.26065 0.26614 0.28291 Eigenvalues --- 0.28680 0.31432 0.32118 0.32492 0.32544 Eigenvalues --- 0.33397 0.33753 0.35832 0.36114 0.36804 Eigenvalues --- 0.37612 0.41379 0.43313 0.47121 0.49717 Eigenvalues --- 0.80900 1.10698 1.11451 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D61 R3 1 -0.67606 -0.58357 -0.10929 -0.10721 0.10475 D67 D68 D47 D8 D6 1 0.10210 0.09466 0.09324 0.08621 -0.08105 RFO step: Lambda0=5.054606892D-02 Lambda=-1.72166186D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03673466 RMS(Int)= 0.00244592 Iteration 2 RMS(Cart)= 0.00222643 RMS(Int)= 0.00062659 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00062655 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69234 -0.02938 0.00000 -0.00589 -0.00601 2.68633 R2 2.69413 -0.02723 0.00000 -0.00989 -0.01001 2.68412 R3 2.85889 -0.03512 0.00000 -0.04841 -0.04867 2.81022 R4 2.10435 -0.00984 0.00000 -0.00633 -0.00633 2.09802 R5 2.85748 -0.02235 0.00000 -0.01034 -0.01030 2.84719 R6 4.26829 -0.06828 0.00000 0.05841 0.05838 4.32666 R7 2.10460 -0.00949 0.00000 -0.00718 -0.00718 2.09743 R8 2.86137 -0.02062 0.00000 -0.01505 -0.01501 2.84636 R9 4.34102 -0.06975 0.00000 0.16631 0.16613 4.50715 R10 2.31631 -0.01640 0.00000 -0.00264 -0.00264 2.31367 R11 2.31626 -0.01693 0.00000 -0.00259 -0.00259 2.31367 R12 2.85158 -0.05133 0.00000 -0.05728 -0.05682 2.79475 R13 2.89780 -0.02404 0.00000 -0.02428 -0.02387 2.87393 R14 2.03281 0.01965 0.00000 0.00934 0.00934 2.04215 R15 2.86022 -0.04059 0.00000 -0.04589 -0.04600 2.81421 R16 2.89036 0.00592 0.00000 -0.01551 -0.01589 2.87447 R17 2.03339 0.02275 0.00000 0.01044 0.01044 2.04382 R18 2.48803 0.04886 0.00000 0.02405 0.02439 2.51242 R19 2.07494 -0.00318 0.00000 -0.00027 -0.00027 2.07467 R20 2.07797 0.00294 0.00000 0.00209 0.00209 2.08006 R21 2.84298 0.04987 0.00000 0.00351 0.00357 2.84655 R22 2.10723 -0.00030 0.00000 -0.00311 -0.00311 2.10413 R23 2.12046 0.01900 0.00000 0.00821 0.00821 2.12867 R24 2.13027 0.01748 0.00000 0.01407 0.01407 2.14433 R25 2.11213 0.01168 0.00000 0.00021 0.00021 2.11234 A1 1.91924 -0.00973 0.00000 -0.00911 -0.00925 1.90999 A2 1.95619 0.00064 0.00000 0.01720 0.01722 1.97341 A3 1.84740 -0.00216 0.00000 0.00394 0.00393 1.85133 A4 1.79818 0.00922 0.00000 0.00706 0.00689 1.80507 A5 1.95668 0.00838 0.00000 0.01892 0.01828 1.97497 A6 1.98057 -0.00929 0.00000 -0.02397 -0.02392 1.95666 A7 1.91408 -0.00656 0.00000 -0.02289 -0.02280 1.89128 A8 1.95507 0.00222 0.00000 0.02031 0.02002 1.97509 A9 1.84402 -0.00315 0.00000 0.00635 0.00634 1.85036 A10 1.85334 0.00993 0.00000 -0.00463 -0.00490 1.84844 A11 1.95683 0.00835 0.00000 0.02205 0.02138 1.97821 A12 1.93938 -0.01108 0.00000 -0.02548 -0.02508 1.91431 A13 1.90998 -0.00592 0.00000 -0.01904 -0.01908 1.89090 A14 1.90753 0.00773 0.00000 -0.00089 -0.00082 1.90671 A15 2.12778 -0.02405 0.00000 -0.01817 -0.01820 2.10958 A16 2.24787 0.01632 0.00000 0.01904 0.01901 2.26688 A17 1.90656 0.00730 0.00000 -0.00032 -0.00026 1.90630 A18 2.12671 -0.02418 0.00000 -0.01563 -0.01566 2.11105 A19 2.24991 0.01688 0.00000 0.01594 0.01591 2.26582 A20 1.86233 -0.01239 0.00000 -0.03381 -0.03334 1.82899 A21 1.85705 -0.00701 0.00000 -0.03624 -0.03567 1.82138 A22 1.91743 -0.00276 0.00000 -0.00518 -0.00504 1.91240 A23 1.93685 0.00915 0.00000 0.02982 0.02832 1.96517 A24 1.94695 0.00804 0.00000 0.02406 0.02330 1.97025 A25 1.93940 0.00344 0.00000 0.01597 0.01504 1.95444 A26 1.81425 -0.01258 0.00000 -0.01341 -0.01283 1.80143 A27 1.88732 -0.00529 0.00000 -0.02415 -0.02390 1.86342 A28 1.93567 -0.00240 0.00000 -0.01073 -0.01108 1.92459 A29 1.90543 0.01787 0.00000 0.02953 0.02846 1.93389 A30 1.95658 -0.00024 0.00000 0.00873 0.00861 1.96520 A31 1.95803 0.00170 0.00000 0.00773 0.00753 1.96556 A32 1.92070 0.01003 0.00000 0.01712 0.01725 1.93796 A33 2.21593 -0.01489 0.00000 -0.01055 -0.01069 2.20524 A34 2.11581 0.00693 0.00000 -0.00246 -0.00260 2.11321 A35 2.14594 -0.01000 0.00000 -0.00072 -0.00118 2.14475 A36 1.94280 0.00781 0.00000 0.01322 0.01344 1.95624 A37 2.15676 0.00401 0.00000 -0.00987 -0.00970 2.14706 A38 1.96910 0.00998 0.00000 0.00681 0.00641 1.97551 A39 2.17145 -0.03537 0.00000 -0.02930 -0.02893 2.14251 A40 1.52006 0.02871 0.00000 0.03489 0.03496 1.55502 A41 1.94512 0.01378 0.00000 0.01284 0.01295 1.95807 A42 1.91513 -0.00703 0.00000 -0.01427 -0.01464 1.90049 A43 1.87965 -0.00738 0.00000 -0.00916 -0.00884 1.87081 A44 1.94791 -0.02227 0.00000 0.00546 0.00545 1.95336 A45 1.26640 0.03823 0.00000 0.04140 0.04549 1.31189 A46 2.49523 -0.02653 0.00000 -0.08329 -0.08487 2.41035 A47 1.27672 0.07459 0.00000 0.08302 0.08466 1.36138 A48 1.86052 -0.04957 0.00000 -0.04771 -0.04324 1.81728 A49 3.22462 0.05232 0.00000 0.08847 0.09011 3.31473 A50 3.05755 -0.04469 0.00000 -0.08925 -0.08828 2.96927 D1 0.00443 -0.00024 0.00000 0.00704 0.00719 0.01162 D2 -3.13463 -0.00101 0.00000 0.01009 0.01022 -3.12441 D3 -0.00684 0.00047 0.00000 -0.00540 -0.00554 -0.01238 D4 3.13274 0.00099 0.00000 -0.00803 -0.00818 3.12456 D5 -0.00093 0.00015 0.00000 -0.00459 -0.00472 -0.00565 D6 2.13449 0.00964 0.00000 0.03861 0.03865 2.17313 D7 -2.12102 0.00598 0.00000 0.01779 0.01767 -2.10335 D8 -2.13906 -0.00913 0.00000 -0.04075 -0.04089 -2.17996 D9 -0.00364 0.00036 0.00000 0.00244 0.00247 -0.00117 D10 2.02404 -0.00330 0.00000 -0.01838 -0.01851 2.00553 D11 2.13457 -0.00490 0.00000 -0.01986 -0.02001 2.11456 D12 -2.01319 0.00459 0.00000 0.02333 0.02335 -1.98984 D13 0.01448 0.00093 0.00000 0.00251 0.00238 0.01686 D14 0.00644 -0.00048 0.00000 0.00167 0.00177 0.00820 D15 -3.13295 -0.00098 0.00000 0.00459 0.00476 -3.12819 D16 -2.13138 -0.00483 0.00000 -0.03340 -0.03376 -2.16514 D17 1.01242 -0.00534 0.00000 -0.03048 -0.03077 0.98165 D18 1.93515 0.00620 0.00000 0.00170 0.00161 1.93676 D19 -1.20424 0.00569 0.00000 0.00462 0.00461 -1.19963 D20 -0.96118 -0.00394 0.00000 -0.00924 -0.00906 -0.97024 D21 1.06238 0.00800 0.00000 0.00737 0.00693 1.06930 D22 -3.06707 0.00502 0.00000 -0.00615 -0.00623 -3.07330 D23 1.15786 -0.00215 0.00000 0.00339 0.00336 1.16122 D24 -3.10177 0.00980 0.00000 0.01999 0.01934 -3.08243 D25 -0.94803 0.00681 0.00000 0.00648 0.00619 -0.94184 D26 -2.92218 -0.00333 0.00000 -0.00802 -0.00771 -2.92989 D27 -0.89863 0.00862 0.00000 0.00859 0.00827 -0.89036 D28 1.25511 0.00563 0.00000 -0.00493 -0.00488 1.25023 D29 -0.00029 -0.00010 0.00000 -0.00579 -0.00593 -0.00622 D30 3.13855 0.00066 0.00000 -0.00919 -0.00940 3.12915 D31 2.13401 0.00547 0.00000 0.03633 0.03663 2.17064 D32 -1.01034 0.00623 0.00000 0.03293 0.03316 -0.97718 D33 -1.98904 -0.00724 0.00000 0.00514 0.00532 -1.98373 D34 1.14979 -0.00648 0.00000 0.00175 0.00185 1.15164 D35 1.01432 -0.00137 0.00000 -0.00626 -0.00604 1.00828 D36 -1.05472 -0.00227 0.00000 -0.00572 -0.00596 -1.06068 D37 3.12750 -0.00072 0.00000 -0.00057 -0.00063 3.12687 D38 -1.11578 -0.00393 0.00000 -0.01322 -0.01285 -1.12864 D39 3.09836 -0.00483 0.00000 -0.01269 -0.01277 3.08559 D40 0.99740 -0.00328 0.00000 -0.00753 -0.00744 0.98996 D41 2.99704 -0.00272 0.00000 -0.01023 -0.00999 2.98706 D42 0.92801 -0.00362 0.00000 -0.00970 -0.00991 0.91810 D43 -1.17296 -0.00207 0.00000 -0.00454 -0.00457 -1.17753 D44 -1.07303 0.00470 0.00000 0.00595 0.00581 -1.06722 D45 2.33271 -0.00574 0.00000 -0.01166 -0.01171 2.32100 D46 0.94309 -0.00595 0.00000 -0.04096 -0.04137 0.90172 D47 -1.93435 -0.01639 0.00000 -0.05857 -0.05890 -1.99325 D48 3.11589 0.01125 0.00000 0.01971 0.01998 3.13586 D49 0.23844 0.00080 0.00000 0.00210 0.00245 0.24090 D50 1.10082 -0.00682 0.00000 -0.00756 -0.00748 1.09334 D51 -1.34747 0.00347 0.00000 0.00054 0.00030 -1.34717 D52 3.02422 -0.00113 0.00000 -0.00743 -0.00732 3.01691 D53 -0.91858 0.00718 0.00000 0.03787 0.03831 -0.88027 D54 2.91632 0.01747 0.00000 0.04597 0.04609 2.96241 D55 1.00483 0.01286 0.00000 0.03800 0.03847 1.04330 D56 -3.09564 -0.01252 0.00000 -0.02706 -0.02705 -3.12269 D57 0.73925 -0.00223 0.00000 -0.01896 -0.01928 0.71998 D58 -1.17224 -0.00684 0.00000 -0.02693 -0.02689 -1.19913 D59 1.18977 -0.00272 0.00000 0.02548 0.02548 1.21526 D60 -2.23439 0.00494 0.00000 0.03363 0.03363 -2.20076 D61 -0.82100 0.00182 0.00000 0.04693 0.04719 -0.77381 D62 2.03802 0.00948 0.00000 0.05508 0.05533 2.09336 D63 -3.00165 -0.01340 0.00000 0.00896 0.00882 -2.99282 D64 -0.14262 -0.00574 0.00000 0.01712 0.01697 -0.12565 D65 -1.19059 0.00291 0.00000 -0.03357 -0.03357 -1.22416 D66 2.63421 0.02198 0.00000 0.04608 0.04525 2.67946 D67 0.77264 -0.00561 0.00000 -0.04690 -0.04716 0.72548 D68 -1.68574 0.01345 0.00000 0.03275 0.03166 -1.65408 D69 2.95245 0.00850 0.00000 -0.00831 -0.00816 2.94429 D70 0.49406 0.02757 0.00000 0.07134 0.07067 0.56472 D71 -0.06353 -0.00083 0.00000 0.00030 0.00018 -0.06335 D72 -2.88808 -0.00961 0.00000 -0.01277 -0.01272 -2.90080 D73 2.83162 0.00501 0.00000 0.01506 0.01499 2.84660 D74 0.00707 -0.00377 0.00000 0.00199 0.00208 0.00915 D75 0.02484 0.00196 0.00000 0.00873 0.00884 0.03368 D76 1.58534 0.02752 0.00000 0.05462 0.05439 1.63973 D77 -3.03271 0.04666 0.00000 0.09798 0.09712 -2.93559 D78 2.56425 -0.02692 0.00000 -0.01523 -0.01491 2.54934 D79 -2.15844 -0.00137 0.00000 0.03066 0.03065 -2.12779 D80 -0.49330 0.01777 0.00000 0.07402 0.07338 -0.41993 D81 -1.63854 -0.03200 0.00000 -0.02782 -0.02737 -1.66592 D82 -0.07805 -0.00644 0.00000 0.01807 0.01818 -0.05987 D83 1.58709 0.01269 0.00000 0.06143 0.06091 1.64800 Item Value Threshold Converged? Maximum Force 0.074585 0.000450 NO RMS Force 0.018976 0.000300 NO Maximum Displacement 0.245591 0.001800 NO RMS Displacement 0.036944 0.001200 NO Predicted change in Energy=-4.175955D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.132201 0.015550 -0.534906 2 6 0 0.450509 2.300916 -0.630274 3 6 0 -0.771371 1.453302 -0.636820 4 1 0 0.504207 2.993414 -1.496395 5 1 0 -1.436337 1.652565 -1.502856 6 6 0 -0.288845 0.028001 -0.570379 7 8 0 -0.927165 -1.016343 -0.540269 8 6 0 1.617245 1.350331 -0.558473 9 8 0 2.818218 1.584767 -0.517127 10 6 0 -1.923144 1.951037 1.391552 11 6 0 0.309421 3.421399 1.361397 12 6 0 -2.167427 3.408701 1.339175 13 6 0 -1.022724 4.082844 1.286249 14 1 0 -3.115457 3.917872 1.556661 15 1 0 -0.956732 5.167443 1.461951 16 6 0 -0.942813 1.561827 2.487160 17 6 0 0.328801 2.368826 2.459340 18 1 0 -0.763511 0.504736 2.787483 19 1 0 -1.642529 2.009885 3.247763 20 1 0 0.746033 3.304759 2.946743 21 1 0 0.588891 1.549882 3.174296 22 1 0 1.121104 4.130582 1.450678 23 1 0 -2.835222 1.373548 1.441036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.386776 0.000000 3 C 2.387698 1.487106 0.000000 4 H 3.191632 1.110227 2.176676 0.000000 5 H 3.195955 2.177601 1.109912 2.358734 0.000000 6 C 1.421543 2.390895 1.506230 3.206262 2.196693 7 O 2.303437 3.593090 2.476437 4.363617 2.882516 8 C 1.420375 1.506666 2.392118 2.195056 3.210540 9 O 2.303349 2.476231 3.593990 2.880608 4.367779 10 C 4.097863 3.137582 2.385081 3.913926 2.950198 11 C 3.984060 2.289572 3.005726 2.896220 3.792148 12 C 5.090501 3.458251 3.110806 3.917977 3.419890 13 C 4.950070 3.003122 3.267394 3.355813 3.722424 14 H 6.135583 4.484790 4.047247 4.824701 4.160735 15 H 5.907037 3.817683 4.270134 3.951272 4.623253 16 C 3.978635 3.493707 3.130562 4.473479 4.021446 17 C 3.892154 3.092755 3.410977 4.008580 4.396332 18 H 3.856332 4.047366 3.553264 5.113926 4.491906 19 H 5.097556 4.416410 4.019786 5.299324 4.768498 20 H 4.805196 3.726940 4.309563 4.460593 5.224118 21 H 4.050622 3.880457 4.047745 4.889408 5.097827 22 H 4.569043 2.850918 3.886764 3.218532 4.626492 23 H 4.635617 3.993289 2.929731 4.733313 3.271273 6 7 8 9 10 6 C 0.000000 7 O 1.224342 0.000000 8 C 2.319888 3.474983 0.000000 9 O 3.475658 4.560067 1.224339 0.000000 10 C 3.196588 3.678213 4.086294 5.124229 0.000000 11 C 3.950295 4.983877 3.112174 3.632648 2.673428 12 C 4.313305 4.965035 4.707621 5.623989 1.478919 13 C 4.519669 5.417288 4.223632 4.923961 2.316559 14 H 5.257865 5.790701 5.784854 6.704661 2.305930 15 H 5.566894 6.499921 5.027705 5.567995 3.359193 16 C 3.482648 3.976497 3.984283 4.813691 1.520819 17 C 3.878162 4.694089 3.435784 3.958699 2.527048 18 H 3.424591 3.662567 4.192667 4.991563 2.320595 19 H 4.509826 4.900916 5.054560 5.852639 1.878224 20 H 4.917140 5.799204 4.106743 4.387564 3.372786 21 H 4.136319 4.762555 3.876970 4.312507 3.106351 22 H 4.785791 5.886434 3.465925 3.637805 3.744510 23 H 3.512879 3.643875 4.880885 5.986685 1.080662 11 12 13 14 15 11 C 0.000000 12 C 2.476981 0.000000 13 C 1.489218 1.329517 0.000000 14 H 3.466181 1.097870 2.116570 0.000000 15 H 2.159149 2.138699 1.100718 2.496096 0.000000 16 C 2.508673 2.495695 2.793582 3.337239 3.748562 17 C 1.521106 2.926989 2.478028 3.882949 3.237227 18 H 3.419331 3.535759 3.888927 4.323896 4.851310 19 H 3.059552 2.423822 2.920421 2.944445 3.691831 20 H 1.648501 3.329163 2.547775 4.149619 2.928072 21 H 2.620549 3.797389 3.546536 4.684689 4.290434 22 H 1.081545 3.368676 2.150654 4.243221 2.322199 23 H 3.753507 2.144335 3.263341 2.562321 4.233534 16 17 18 19 20 16 C 0.000000 17 C 1.506328 0.000000 18 H 1.113456 2.185328 0.000000 19 H 1.126444 2.153276 1.802777 0.000000 20 H 2.470066 1.134731 3.184998 2.733595 0.000000 21 H 1.678813 1.117800 1.752411 2.279525 1.776532 22 H 3.454352 2.179203 4.299486 3.919763 1.749536 23 H 2.170493 3.469664 2.619111 2.256480 4.338446 21 22 23 21 H 0.000000 22 H 3.148670 0.000000 23 H 3.841853 4.822224 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 8 0 -2.338402 0.079469 0.380299 2 6 0 -0.599511 -0.758814 -1.023352 3 6 0 -0.528941 0.726555 -1.036821 4 1 0 -0.694314 -1.199037 -2.038152 5 1 0 -0.576559 1.156665 -2.058899 6 6 0 -1.638136 1.203532 -0.136318 7 8 0 -1.963980 2.342713 0.172077 8 6 0 -1.747178 -1.113684 -0.113974 9 8 0 -2.176618 -2.212197 0.214443 10 6 0 1.555274 1.291209 -0.023991 11 6 0 1.351815 -1.374318 0.004083 12 6 0 2.573727 0.604728 -0.847822 13 6 0 2.396735 -0.712767 -0.825533 14 1 0 3.500736 1.045499 -1.237300 15 1 0 3.156118 -1.426045 -1.180713 16 6 0 1.458544 0.719395 1.381912 17 6 0 1.317038 -0.780110 1.403893 18 1 0 0.872771 1.208977 2.192445 19 1 0 2.540667 0.986029 1.545592 20 1 0 1.988486 -1.690667 1.491405 21 1 0 1.085317 -0.509273 2.463342 22 1 0 1.447639 -2.451582 0.011755 23 1 0 1.674943 2.365198 -0.016495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1997032 0.7155594 0.5690063 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 453.9562730781 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) = 0.192804509787 A.U. after 16 cycles Convg = 0.7343D-08 -V/T = 1.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003679457 0.003154180 0.000267846 2 6 -0.029005416 -0.014657989 0.022871269 3 6 0.021541599 0.019714883 0.020212572 4 1 0.002869555 0.010624636 0.018775866 5 1 -0.011644461 0.000819705 0.018961995 6 6 -0.004120851 0.024531595 0.012147373 7 8 0.019195080 0.002768459 -0.000765737 8 6 -0.021627131 0.013968805 0.011430278 9 8 -0.009706050 -0.017229555 -0.001101379 10 6 0.011256757 0.005607866 -0.026756261 11 6 -0.031324883 -0.046905575 -0.049123597 12 6 0.006390827 -0.055723341 0.003019217 13 6 0.074352390 0.016803827 0.011547834 14 1 -0.005470869 -0.009732477 -0.013481784 15 1 -0.002519974 0.004548667 -0.013013604 16 6 -0.059135894 0.050270982 -0.012376169 17 6 -0.023136471 0.024450635 -0.015685193 18 1 -0.007614227 -0.006366778 -0.018751069 19 1 0.003305216 -0.006221066 0.029058590 20 1 -0.019891435 -0.005996333 0.059260881 21 1 0.078292964 -0.004029096 -0.019233467 22 1 0.020703834 0.006757987 -0.022125394 23 1 -0.009031101 -0.017160016 -0.015140066 ------------------------------------------------------------------- Cartesian Forces: Max 0.078292964 RMS 0.025010732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065945528 RMS 0.016547395 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. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05166 -0.00801 -0.00067 0.00188 0.00624 Eigenvalues --- 0.00811 0.00979 0.01024 0.01381 0.01643 Eigenvalues --- 0.01767 0.02027 0.02147 0.02322 0.02717 Eigenvalues --- 0.02847 0.02907 0.03077 0.03177 0.03356 Eigenvalues --- 0.03565 0.03646 0.04029 0.04070 0.04942 Eigenvalues --- 0.05174 0.05348 0.06193 0.07791 0.08398 Eigenvalues --- 0.08778 0.09158 0.10544 0.10784 0.11567 Eigenvalues --- 0.12268 0.14693 0.15200 0.16221 0.18395 Eigenvalues --- 0.24231 0.25604 0.26055 0.26596 0.28286 Eigenvalues --- 0.28683 0.31431 0.32119 0.32489 0.32521 Eigenvalues --- 0.33396 0.33753 0.35832 0.36119 0.36806 Eigenvalues --- 0.37594 0.41381 0.43298 0.47134 0.49694 Eigenvalues --- 0.80737 1.10698 1.11450 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D61 1 0.63846 0.59362 -0.11888 0.11832 0.11248 D67 D47 D8 D46 D6 1 -0.10955 -0.10878 -0.09466 -0.08934 0.08857 RFO step: Lambda0=2.095373424D-02 Lambda=-1.52922798D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.04406614 RMS(Int)= 0.00217864 Iteration 2 RMS(Cart)= 0.00216037 RMS(Int)= 0.00053614 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00053607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68633 -0.02269 0.00000 -0.00105 -0.00116 2.68517 R2 2.68412 -0.02131 0.00000 -0.01313 -0.01325 2.67087 R3 2.81022 -0.03037 0.00000 -0.04325 -0.04364 2.76658 R4 2.09802 -0.00788 0.00000 -0.00418 -0.00418 2.09385 R5 2.84719 -0.01681 0.00000 -0.00015 -0.00013 2.84706 R6 4.32666 -0.05900 0.00000 -0.09310 -0.09301 4.23365 R7 2.09743 -0.00767 0.00000 -0.00663 -0.00663 2.09080 R8 2.84636 -0.01591 0.00000 -0.01515 -0.01509 2.83127 R9 4.50715 -0.05759 0.00000 0.17808 0.17770 4.68485 R10 2.31367 -0.01239 0.00000 -0.00275 -0.00275 2.31092 R11 2.31367 -0.01286 0.00000 -0.00271 -0.00271 2.31095 R12 2.79475 -0.04369 0.00000 -0.05520 -0.05470 2.74005 R13 2.87393 -0.01890 0.00000 -0.02057 -0.01986 2.85407 R14 2.04215 0.01610 0.00000 0.00829 0.00829 2.05044 R15 2.81421 -0.03589 0.00000 -0.04231 -0.04256 2.77166 R16 2.87447 0.00349 0.00000 -0.00304 -0.00353 2.87095 R17 2.04382 0.01814 0.00000 0.01021 0.01021 2.05403 R18 2.51242 0.04291 0.00000 0.02695 0.02720 2.53962 R19 2.07467 -0.00246 0.00000 -0.00052 -0.00052 2.07416 R20 2.08006 0.00225 0.00000 0.00114 0.00114 2.08120 R21 2.84655 0.03834 0.00000 0.00360 0.00393 2.85047 R22 2.10413 -0.00024 0.00000 -0.00161 -0.00161 2.10251 R23 2.12867 0.01509 0.00000 0.00715 0.00715 2.13582 R24 2.14433 0.01319 0.00000 0.00357 0.00357 2.14790 R25 2.11234 0.00887 0.00000 0.00066 0.00066 2.11300 A1 1.90999 -0.00817 0.00000 -0.00728 -0.00746 1.90253 A2 1.97341 0.00183 0.00000 0.01366 0.01399 1.98740 A3 1.85133 -0.00133 0.00000 0.00094 0.00098 1.85231 A4 1.80507 0.00768 0.00000 0.02148 0.02129 1.82636 A5 1.97497 0.00761 0.00000 0.01344 0.01279 1.98775 A6 1.95666 -0.00926 0.00000 -0.02693 -0.02709 1.92956 A7 1.89128 -0.00654 0.00000 -0.02195 -0.02183 1.86945 A8 1.97509 0.00299 0.00000 0.02014 0.01979 1.99488 A9 1.85036 -0.00202 0.00000 0.00806 0.00800 1.85836 A10 1.84844 0.00826 0.00000 -0.01699 -0.01752 1.83092 A11 1.97821 0.00750 0.00000 0.01927 0.01865 1.99685 A12 1.91431 -0.01055 0.00000 -0.02257 -0.02200 1.89231 A13 1.89090 -0.00615 0.00000 -0.01046 -0.01042 1.88048 A14 1.90671 0.00596 0.00000 -0.00153 -0.00146 1.90525 A15 2.10958 -0.02022 0.00000 -0.01880 -0.01884 2.09074 A16 2.26688 0.01426 0.00000 0.02033 0.02029 2.28717 A17 1.90630 0.00556 0.00000 -0.00031 -0.00029 1.90601 A18 2.11105 -0.02015 0.00000 -0.01072 -0.01073 2.10032 A19 2.26582 0.01460 0.00000 0.01104 0.01103 2.27685 A20 1.82899 -0.01165 0.00000 -0.04244 -0.04197 1.78702 A21 1.82138 -0.00707 0.00000 -0.04147 -0.04100 1.78038 A22 1.91240 -0.00281 0.00000 0.00140 0.00172 1.91412 A23 1.96517 0.00823 0.00000 0.02838 0.02659 1.99176 A24 1.97025 0.00738 0.00000 0.02612 0.02513 1.99539 A25 1.95444 0.00321 0.00000 0.01719 0.01616 1.97060 A26 1.80143 -0.01071 0.00000 0.00605 0.00672 1.80815 A27 1.86342 -0.00574 0.00000 -0.01166 -0.01167 1.85175 A28 1.92459 -0.00253 0.00000 -0.01659 -0.01714 1.90745 A29 1.93389 0.01587 0.00000 0.02444 0.02344 1.95733 A30 1.96520 -0.00030 0.00000 -0.00251 -0.00235 1.96284 A31 1.96556 0.00183 0.00000 -0.00043 -0.00017 1.96540 A32 1.93796 0.00881 0.00000 0.01388 0.01437 1.95233 A33 2.20524 -0.01271 0.00000 -0.00935 -0.00964 2.19560 A34 2.11321 0.00569 0.00000 -0.00130 -0.00160 2.11161 A35 2.14475 -0.00878 0.00000 -0.00366 -0.00394 2.14081 A36 1.95624 0.00788 0.00000 0.01702 0.01713 1.97337 A37 2.14706 0.00258 0.00000 -0.00989 -0.00983 2.13723 A38 1.97551 0.00777 0.00000 0.00107 0.00118 1.97669 A39 2.14251 -0.02985 0.00000 -0.02691 -0.02680 2.11572 A40 1.55502 0.02661 0.00000 0.03379 0.03370 1.58872 A41 1.95807 0.01130 0.00000 0.01252 0.01230 1.97037 A42 1.90049 -0.00696 0.00000 -0.00713 -0.00740 1.89310 A43 1.87081 -0.00591 0.00000 -0.00921 -0.00887 1.86194 A44 1.95336 -0.01678 0.00000 0.00397 0.00379 1.95714 A45 1.31189 0.03537 0.00000 0.04793 0.05094 1.36283 A46 2.41035 -0.02726 0.00000 -0.06791 -0.06929 2.34106 A47 1.36138 0.06595 0.00000 0.07464 0.07581 1.43719 A48 1.81728 -0.03789 0.00000 -0.03803 -0.03488 1.78240 A49 3.31473 0.04917 0.00000 0.07860 0.07960 3.39433 A50 2.96927 -0.04137 0.00000 -0.07823 -0.07749 2.89178 D1 0.01162 0.00040 0.00000 0.01285 0.01299 0.02461 D2 -3.12441 -0.00020 0.00000 0.01395 0.01412 -3.11028 D3 -0.01238 -0.00023 0.00000 -0.00663 -0.00679 -0.01917 D4 3.12456 0.00021 0.00000 -0.00529 -0.00553 3.11903 D5 -0.00565 0.00012 0.00000 -0.00733 -0.00765 -0.01331 D6 2.17313 0.01009 0.00000 0.03593 0.03588 2.20901 D7 -2.10335 0.00593 0.00000 0.02005 0.01979 -2.08356 D8 -2.17996 -0.00972 0.00000 -0.03376 -0.03394 -2.21390 D9 -0.00117 0.00025 0.00000 0.00950 0.00959 0.00842 D10 2.00553 -0.00391 0.00000 -0.00638 -0.00650 1.99903 D11 2.11456 -0.00517 0.00000 -0.01878 -0.01902 2.09554 D12 -1.98984 0.00480 0.00000 0.02448 0.02451 -1.96532 D13 0.01686 0.00064 0.00000 0.00860 0.00842 0.02528 D14 0.00820 0.00002 0.00000 -0.00211 -0.00204 0.00617 D15 -3.12819 -0.00035 0.00000 -0.00353 -0.00338 -3.13157 D16 -2.16514 -0.00624 0.00000 -0.02870 -0.02907 -2.19421 D17 0.98165 -0.00661 0.00000 -0.03012 -0.03042 0.95124 D18 1.93676 0.00533 0.00000 0.01330 0.01316 1.94992 D19 -1.19963 0.00496 0.00000 0.01188 0.01182 -1.18782 D20 -0.97024 -0.00390 0.00000 -0.01890 -0.01879 -0.98902 D21 1.06930 0.00666 0.00000 0.00650 0.00572 1.07502 D22 -3.07330 0.00376 0.00000 -0.01126 -0.01145 -3.08474 D23 1.16122 -0.00183 0.00000 -0.00338 -0.00347 1.15775 D24 -3.08243 0.00873 0.00000 0.02202 0.02104 -3.06139 D25 -0.94184 0.00583 0.00000 0.00426 0.00388 -0.93796 D26 -2.92989 -0.00334 0.00000 -0.02111 -0.02067 -2.95057 D27 -0.89036 0.00723 0.00000 0.00428 0.00384 -0.88652 D28 1.25023 0.00432 0.00000 -0.01347 -0.01333 1.23690 D29 -0.00622 -0.00044 0.00000 -0.01390 -0.01412 -0.02034 D30 3.12915 0.00008 0.00000 -0.01531 -0.01560 3.11354 D31 2.17064 0.00675 0.00000 0.02996 0.03017 2.20081 D32 -0.97718 0.00727 0.00000 0.02856 0.02869 -0.94849 D33 -1.98373 -0.00614 0.00000 0.00645 0.00685 -1.97688 D34 1.15164 -0.00562 0.00000 0.00505 0.00536 1.15700 D35 1.00828 -0.00083 0.00000 -0.01401 -0.01334 0.99493 D36 -1.06068 -0.00189 0.00000 -0.00915 -0.00954 -1.07022 D37 3.12687 -0.00030 0.00000 -0.00685 -0.00675 3.12012 D38 -1.12864 -0.00347 0.00000 -0.01521 -0.01465 -1.14329 D39 3.08559 -0.00452 0.00000 -0.01035 -0.01085 3.07474 D40 0.98996 -0.00293 0.00000 -0.00804 -0.00806 0.98191 D41 2.98706 -0.00194 0.00000 -0.01774 -0.01710 2.96996 D42 0.91810 -0.00300 0.00000 -0.01288 -0.01329 0.90480 D43 -1.17753 -0.00141 0.00000 -0.01057 -0.01050 -1.18803 D44 -1.06722 0.00355 0.00000 0.02141 0.02134 -1.04587 D45 2.32100 -0.00584 0.00000 0.00649 0.00646 2.32746 D46 0.90172 -0.00752 0.00000 -0.03820 -0.03865 0.86307 D47 -1.99325 -0.01692 0.00000 -0.05311 -0.05353 -2.04678 D48 3.13586 0.01034 0.00000 0.03244 0.03281 -3.11451 D49 0.24090 0.00095 0.00000 0.01752 0.01793 0.25883 D50 1.09334 -0.00583 0.00000 -0.03807 -0.03796 1.05538 D51 -1.34717 0.00407 0.00000 -0.02455 -0.02486 -1.37203 D52 3.01691 -0.00038 0.00000 -0.03051 -0.03047 2.98643 D53 -0.88027 0.00808 0.00000 0.02216 0.02264 -0.85762 D54 2.96241 0.01798 0.00000 0.03568 0.03575 2.99816 D55 1.04330 0.01353 0.00000 0.02972 0.03014 1.07344 D56 -3.12269 -0.01177 0.00000 -0.05243 -0.05238 3.10811 D57 0.71998 -0.00187 0.00000 -0.03891 -0.03928 0.68070 D58 -1.19913 -0.00632 0.00000 -0.04487 -0.04489 -1.24402 D59 1.21526 -0.00163 0.00000 0.03324 0.03343 1.24869 D60 -2.20076 0.00548 0.00000 0.04516 0.04532 -2.15543 D61 -0.77381 0.00379 0.00000 0.03310 0.03314 -0.74068 D62 2.09336 0.01091 0.00000 0.04502 0.04503 2.13839 D63 -2.99282 -0.01127 0.00000 0.01587 0.01590 -2.97693 D64 -0.12565 -0.00416 0.00000 0.02779 0.02779 -0.09786 D65 -1.22416 0.00180 0.00000 -0.06042 -0.06060 -1.28476 D66 2.67946 0.02104 0.00000 -0.00196 -0.00294 2.67652 D67 0.72548 -0.00623 0.00000 -0.04787 -0.04785 0.67764 D68 -1.65408 0.01301 0.00000 0.01059 0.00982 -1.64426 D69 2.94429 0.00768 0.00000 -0.03178 -0.03175 2.91254 D70 0.56472 0.02691 0.00000 0.02668 0.02591 0.59063 D71 -0.06335 -0.00030 0.00000 0.01423 0.01405 -0.04929 D72 -2.90080 -0.00871 0.00000 -0.00325 -0.00320 -2.90400 D73 2.84660 0.00549 0.00000 0.02676 0.02666 2.87326 D74 0.00915 -0.00293 0.00000 0.00928 0.00941 0.01855 D75 0.03368 0.00179 0.00000 0.02073 0.02086 0.05454 D76 1.63973 0.02602 0.00000 0.07004 0.06980 1.70953 D77 -2.93559 0.04317 0.00000 0.09897 0.09835 -2.83724 D78 2.54934 -0.02390 0.00000 -0.00706 -0.00679 2.54255 D79 -2.12779 0.00033 0.00000 0.04225 0.04215 -2.08564 D80 -0.41993 0.01748 0.00000 0.07117 0.07070 -0.34923 D81 -1.66592 -0.02886 0.00000 -0.01547 -0.01516 -1.68108 D82 -0.05987 -0.00463 0.00000 0.03383 0.03378 -0.02609 D83 1.64800 0.01252 0.00000 0.06276 0.06233 1.71033 Item Value Threshold Converged? Maximum Force 0.065946 0.000450 NO RMS Force 0.016547 0.000300 NO Maximum Displacement 0.244288 0.001800 NO RMS Displacement 0.044339 0.001200 NO Predicted change in Energy=-4.154168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.149475 0.040968 -0.503282 2 6 0 0.433654 2.308767 -0.617797 3 6 0 -0.756664 1.457164 -0.653044 4 1 0 0.497900 3.024665 -1.461041 5 1 0 -1.432383 1.654304 -1.506666 6 6 0 -0.270235 0.043000 -0.562131 7 8 0 -0.881286 -1.015702 -0.527302 8 6 0 1.612705 1.376181 -0.517992 9 8 0 2.810095 1.615376 -0.450633 10 6 0 -1.972867 1.974120 1.444483 11 6 0 0.290619 3.401586 1.332709 12 6 0 -2.176077 3.406077 1.341412 13 6 0 -1.011746 4.071974 1.257713 14 1 0 -3.117800 3.936333 1.532999 15 1 0 -0.943855 5.162930 1.392304 16 6 0 -0.969775 1.567343 2.497754 17 6 0 0.325087 2.336685 2.415709 18 1 0 -0.821946 0.499091 2.771375 19 1 0 -1.607375 2.025281 3.310877 20 1 0 0.744521 3.240783 2.962141 21 1 0 0.694750 1.489590 3.045024 22 1 0 1.115723 4.104738 1.411665 23 1 0 -2.889168 1.394592 1.487706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.380845 0.000000 3 C 2.379371 1.464011 0.000000 4 H 3.200671 1.108015 2.164220 0.000000 5 H 3.205561 2.168065 1.106405 2.367692 0.000000 6 C 1.420931 2.373238 1.498245 3.207553 2.199780 7 O 2.289350 3.576221 2.479196 4.370194 2.896860 8 C 1.413361 1.506598 2.374595 2.202188 3.213626 9 O 2.288927 2.481170 3.575999 2.890201 4.372109 10 C 4.156908 3.186900 2.479115 3.956059 3.017232 11 C 3.924570 2.240353 2.969982 2.826671 3.752836 12 C 5.078006 3.442860 3.129033 3.892219 3.425396 13 C 4.901121 2.952222 3.248582 3.281388 3.696465 14 H 6.126169 4.459565 4.062022 4.782122 4.157866 15 H 5.848912 3.752903 4.236885 3.846090 4.577461 16 C 3.978349 3.496567 3.159918 4.466532 4.031990 17 C 3.804003 3.035576 3.370606 3.941112 4.351939 18 H 3.849644 4.042022 3.556516 5.102339 4.473118 19 H 5.107400 4.436287 4.093792 5.310570 4.834974 20 H 4.734127 3.712309 4.301675 4.435320 5.217860 21 H 3.859502 3.762377 3.972828 4.764434 5.026899 22 H 4.492481 2.794538 3.844281 3.130607 4.584117 23 H 4.701805 4.038565 3.022301 4.777497 3.340051 6 7 8 9 10 6 C 0.000000 7 O 1.222885 0.000000 8 C 2.307548 3.455602 0.000000 9 O 3.460235 4.533734 1.222904 0.000000 10 C 3.264151 3.744131 4.131000 5.157217 0.000000 11 C 3.896803 4.934110 3.045532 3.566316 2.678343 12 C 4.308827 4.971992 4.683239 5.592847 1.449972 13 C 4.482666 5.393306 4.160309 4.853843 2.315087 14 H 5.258920 5.811152 5.756615 6.667951 2.273541 15 H 5.521527 6.470263 4.952242 5.483949 3.351134 16 C 3.489394 3.978808 3.974980 4.794028 1.510311 17 C 3.805644 4.621163 3.344716 3.861537 2.520977 18 H 3.409496 3.630342 4.185301 4.981882 2.293681 19 H 4.551656 4.950394 5.044847 5.816444 1.902532 20 H 4.865802 5.739087 4.042500 4.307617 3.360344 21 H 4.004421 4.639169 3.681112 4.087802 3.148441 22 H 4.723818 5.828082 3.378696 3.540617 3.752332 23 H 3.589909 3.728453 4.928491 6.023911 1.085048 11 12 13 14 15 11 C 0.000000 12 C 2.466716 0.000000 13 C 1.466697 1.343909 0.000000 14 H 3.455921 1.097597 2.128295 0.000000 15 H 2.151700 2.146508 1.101322 2.500074 0.000000 16 C 2.512045 2.484599 2.795109 3.340191 3.761773 17 C 1.519240 2.924642 2.477762 3.897630 3.262703 18 H 3.425206 3.511272 3.884931 4.314992 4.864987 19 H 3.067531 2.471601 2.959596 3.015685 3.737115 20 H 1.699097 3.344245 2.584652 4.176572 3.001608 21 H 2.598283 3.849268 3.574258 4.775805 4.348557 22 H 1.086946 3.365859 2.133284 4.238607 2.315601 23 H 3.763389 2.139153 3.278107 2.552406 4.241901 16 17 18 19 20 16 C 0.000000 17 C 1.508405 0.000000 18 H 1.112603 2.195207 0.000000 19 H 1.130226 2.152373 1.799227 0.000000 20 H 2.440260 1.136620 3.163398 2.670295 0.000000 21 H 1.753909 1.118150 1.832031 2.378534 1.753860 22 H 3.459373 2.181563 4.313242 3.917449 1.813335 23 H 2.175800 3.475653 2.592901 2.316185 4.334290 21 22 23 21 H 0.000000 22 H 3.111925 0.000000 23 H 3.908802 4.836303 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 8 0 -2.323751 0.093868 0.370104 2 6 0 -0.589074 -0.743288 -1.029358 3 6 0 -0.528696 0.719134 -1.061059 4 1 0 -0.658159 -1.211010 -2.031436 5 1 0 -0.546876 1.153598 -2.078429 6 6 0 -1.619929 1.209131 -0.158922 7 8 0 -1.950135 2.342694 0.159585 8 6 0 -1.730944 -1.095262 -0.111705 9 8 0 -2.162463 -2.185422 0.235910 10 6 0 1.639504 1.290859 -0.003679 11 6 0 1.300450 -1.365933 0.000785 12 6 0 2.587999 0.567845 -0.828315 13 6 0 2.355352 -0.755710 -0.815310 14 1 0 3.521437 0.973502 -1.239236 15 1 0 3.085520 -1.487867 -1.194401 16 6 0 1.471012 0.722969 1.385619 17 6 0 1.236805 -0.767109 1.395579 18 1 0 0.878998 1.259349 2.160024 19 1 0 2.560049 0.915755 1.618518 20 1 0 1.904669 -1.672181 1.559009 21 1 0 0.874534 -0.552465 2.431410 22 1 0 1.361211 -2.451095 0.014299 23 1 0 1.774541 2.367468 -0.006358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2068267 0.7227104 0.5755107 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 455.0458261746 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) = 0.151298489796 A.U. after 16 cycles Convg = 0.6510D-08 -V/T = 1.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002424414 0.001329664 0.000596964 2 6 -0.024929650 -0.014349101 0.014085916 3 6 0.021989622 0.016162012 0.009367465 4 1 0.002925218 0.011853342 0.018333678 5 1 -0.013370594 0.000819938 0.018487186 6 6 -0.005786234 0.019361682 0.012377206 7 8 0.015237589 0.001383426 -0.000849553 8 6 -0.016763680 0.012929371 0.011912725 9 8 -0.006514670 -0.014011112 -0.001490267 10 6 0.001950267 0.004253549 -0.015622403 11 6 -0.025022186 -0.038109408 -0.039219374 12 6 0.007222522 -0.045329941 0.004060819 13 6 0.063666941 0.014434689 0.011067189 14 1 -0.005431583 -0.008244769 -0.014008435 15 1 -0.002888152 0.003640599 -0.013700881 16 6 -0.046602575 0.046956219 -0.005308169 17 6 -0.020141229 0.021140005 -0.005676023 18 1 -0.005237735 -0.004703417 -0.015915172 19 1 0.004717395 -0.006600791 0.023466961 20 1 -0.019204988 -0.009035507 0.050874098 21 1 0.065167320 -0.001940987 -0.029074843 22 1 0.017973925 0.003126865 -0.019868094 23 1 -0.006533109 -0.015066327 -0.013896991 ------------------------------------------------------------------- Cartesian Forces: Max 0.065167320 RMS 0.021171300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057537740 RMS 0.014205287 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. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06057 -0.00653 -0.00013 0.00190 0.00635 Eigenvalues --- 0.00970 0.00985 0.01092 0.01408 0.01638 Eigenvalues --- 0.01839 0.02026 0.02145 0.02319 0.02711 Eigenvalues --- 0.02882 0.02957 0.03084 0.03174 0.03365 Eigenvalues --- 0.03577 0.03658 0.04023 0.04072 0.04939 Eigenvalues --- 0.05172 0.05386 0.06216 0.07804 0.08398 Eigenvalues --- 0.08779 0.09146 0.10539 0.10773 0.11542 Eigenvalues --- 0.12267 0.14656 0.15209 0.16187 0.18379 Eigenvalues --- 0.24244 0.25591 0.26051 0.26573 0.28287 Eigenvalues --- 0.28694 0.31429 0.32151 0.32501 0.32513 Eigenvalues --- 0.33397 0.33752 0.35830 0.36119 0.36805 Eigenvalues --- 0.37588 0.41384 0.43290 0.47150 0.49621 Eigenvalues --- 0.80676 1.10698 1.11452 Eigenvectors required to have negative eigenvalues: R9 R6 D62 D47 R3 1 0.67819 0.52262 0.12127 -0.11773 -0.11732 D67 D61 D8 D46 D6 1 -0.11538 0.11235 -0.09736 -0.09732 0.09129 RFO step: Lambda0=5.634874603D-03 Lambda=-1.32367074D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.04829410 RMS(Int)= 0.00240784 Iteration 2 RMS(Cart)= 0.00238491 RMS(Int)= 0.00060052 Iteration 3 RMS(Cart)= 0.00000864 RMS(Int)= 0.00060046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68517 -0.01690 0.00000 -0.01086 -0.01102 2.67415 R2 2.67087 -0.01556 0.00000 0.00064 0.00062 2.67149 R3 2.76658 -0.02360 0.00000 -0.03526 -0.03558 2.73100 R4 2.09385 -0.00612 0.00000 -0.00685 -0.00685 2.08700 R5 2.84706 -0.01255 0.00000 -0.01540 -0.01526 2.83180 R6 4.23365 -0.04939 0.00000 0.15640 0.15635 4.39001 R7 2.09080 -0.00595 0.00000 -0.00397 -0.00397 2.08683 R8 2.83127 -0.01176 0.00000 -0.00086 -0.00094 2.83033 R9 4.68485 -0.04475 0.00000 -0.11027 -0.11044 4.57441 R10 2.31092 -0.00884 0.00000 -0.00161 -0.00161 2.30931 R11 2.31095 -0.00920 0.00000 -0.00183 -0.00183 2.30912 R12 2.74005 -0.03464 0.00000 -0.03540 -0.03549 2.70456 R13 2.85407 -0.01419 0.00000 -0.00847 -0.00870 2.84538 R14 2.05044 0.01301 0.00000 0.00969 0.00969 2.06013 R15 2.77166 -0.02939 0.00000 -0.04501 -0.04469 2.72697 R16 2.87095 0.00120 0.00000 -0.02993 -0.02956 2.84139 R17 2.05403 0.01422 0.00000 0.00690 0.00690 2.06093 R18 2.53962 0.03675 0.00000 0.02416 0.02441 2.56402 R19 2.07416 -0.00177 0.00000 -0.00044 -0.00044 2.07372 R20 2.08120 0.00175 0.00000 0.00104 0.00104 2.08224 R21 2.85047 0.02913 0.00000 -0.00104 -0.00085 2.84962 R22 2.10251 -0.00009 0.00000 -0.00201 -0.00201 2.10051 R23 2.13582 0.01155 0.00000 0.00308 0.00308 2.13889 R24 2.14790 0.01018 0.00000 0.01557 0.01557 2.16347 R25 2.11300 0.00665 0.00000 -0.00019 -0.00019 2.11281 A1 1.90253 -0.00632 0.00000 -0.00683 -0.00696 1.89557 A2 1.98740 0.00292 0.00000 0.02241 0.02207 2.00947 A3 1.85231 -0.00077 0.00000 0.00772 0.00735 1.85967 A4 1.82636 0.00631 0.00000 -0.01946 -0.01975 1.80662 A5 1.98775 0.00669 0.00000 0.01979 0.01913 2.00688 A6 1.92956 -0.00910 0.00000 -0.02051 -0.02015 1.90941 A7 1.86945 -0.00633 0.00000 -0.01417 -0.01398 1.85547 A8 1.99488 0.00373 0.00000 0.01387 0.01410 2.00898 A9 1.85836 -0.00138 0.00000 0.00000 0.00033 1.85869 A10 1.83092 0.00657 0.00000 0.03066 0.03048 1.86140 A11 1.99685 0.00659 0.00000 0.01223 0.01144 2.00829 A12 1.89231 -0.01001 0.00000 -0.02954 -0.02964 1.86267 A13 1.88048 -0.00589 0.00000 -0.02765 -0.02777 1.85271 A14 1.90525 0.00442 0.00000 0.00040 0.00027 1.90552 A15 2.09074 -0.01660 0.00000 -0.01203 -0.01196 2.07878 A16 2.28717 0.01218 0.00000 0.01162 0.01168 2.29885 A17 1.90601 0.00402 0.00000 -0.00127 -0.00108 1.90493 A18 2.10032 -0.01635 0.00000 -0.01916 -0.01926 2.08106 A19 2.27685 0.01234 0.00000 0.02042 0.02032 2.29717 A20 1.78702 -0.01083 0.00000 -0.00792 -0.00770 1.77932 A21 1.78038 -0.00708 0.00000 0.00140 0.00186 1.78224 A22 1.91412 -0.00266 0.00000 -0.01921 -0.01951 1.89461 A23 1.99176 0.00722 0.00000 0.01368 0.01285 2.00461 A24 1.99539 0.00654 0.00000 0.00867 0.00872 2.00411 A25 1.97060 0.00286 0.00000 -0.00093 -0.00084 1.96976 A26 1.80815 -0.00896 0.00000 -0.04418 -0.04387 1.76428 A27 1.85175 -0.00587 0.00000 -0.03838 -0.03807 1.81368 A28 1.90745 -0.00293 0.00000 0.00431 0.00454 1.91200 A29 1.95733 0.01380 0.00000 0.02896 0.02749 1.98481 A30 1.96284 0.00008 0.00000 0.02234 0.02154 1.98439 A31 1.96540 0.00198 0.00000 0.01698 0.01609 1.98149 A32 1.95233 0.00746 0.00000 0.01547 0.01536 1.96769 A33 2.19560 -0.01041 0.00000 -0.01081 -0.01086 2.18475 A34 2.11161 0.00448 0.00000 -0.00087 -0.00088 2.11073 A35 2.14081 -0.00753 0.00000 -0.00795 -0.00763 2.13318 A36 1.97337 0.00779 0.00000 0.01767 0.01750 1.99087 A37 2.13723 0.00127 0.00000 -0.00668 -0.00685 2.13038 A38 1.97669 0.00611 0.00000 0.00225 0.00181 1.97849 A39 2.11572 -0.02485 0.00000 -0.02831 -0.02788 2.08784 A40 1.58872 0.02395 0.00000 0.04393 0.04392 1.63263 A41 1.97037 0.00880 0.00000 0.00828 0.00818 1.97855 A42 1.89310 -0.00657 0.00000 -0.01571 -0.01606 1.87704 A43 1.86194 -0.00449 0.00000 -0.00418 -0.00379 1.85815 A44 1.95714 -0.01207 0.00000 0.00637 0.00702 1.96416 A45 1.36283 0.03248 0.00000 0.04711 0.04986 1.41269 A46 2.34106 -0.02698 0.00000 -0.08131 -0.08243 2.25863 A47 1.43719 0.05754 0.00000 0.08199 0.08314 1.52033 A48 1.78240 -0.02815 0.00000 -0.02514 -0.02050 1.76190 A49 3.39433 0.04546 0.00000 0.08835 0.09016 3.48449 A50 2.89178 -0.03795 0.00000 -0.07781 -0.07696 2.81482 D1 0.02461 0.00092 0.00000 0.00001 0.00016 0.02477 D2 -3.11028 0.00056 0.00000 0.00133 0.00154 -3.10874 D3 -0.01917 -0.00080 0.00000 -0.00793 -0.00805 -0.02722 D4 3.11903 -0.00053 0.00000 -0.01155 -0.01161 3.10742 D5 -0.01331 -0.00004 0.00000 0.00843 0.00875 -0.00456 D6 2.20901 0.01018 0.00000 0.03438 0.03455 2.24356 D7 -2.08356 0.00587 0.00000 0.01683 0.01687 -2.06669 D8 -2.21390 -0.01005 0.00000 -0.03816 -0.03809 -2.25198 D9 0.00842 0.00016 0.00000 -0.01221 -0.01229 -0.00387 D10 1.99903 -0.00415 0.00000 -0.02976 -0.02996 1.96907 D11 2.09554 -0.00535 0.00000 -0.01717 -0.01709 2.07845 D12 -1.96532 0.00486 0.00000 0.00878 0.00870 -1.95662 D13 0.02528 0.00055 0.00000 -0.00877 -0.00897 0.01632 D14 0.00617 0.00041 0.00000 0.01275 0.01293 0.01910 D15 -3.13157 0.00018 0.00000 0.01697 0.01720 -3.11438 D16 -2.19421 -0.00733 0.00000 -0.03544 -0.03562 -2.22983 D17 0.95124 -0.00756 0.00000 -0.03122 -0.03136 0.91987 D18 1.94992 0.00448 0.00000 -0.01196 -0.01213 1.93780 D19 -1.18782 0.00425 0.00000 -0.00773 -0.00786 -1.19568 D20 -0.98902 -0.00370 0.00000 0.00620 0.00547 -0.98356 D21 1.07502 0.00521 0.00000 0.00209 0.00251 1.07753 D22 -3.08474 0.00250 0.00000 0.00218 0.00197 -3.08278 D23 1.15775 -0.00134 0.00000 0.00979 0.00917 1.16692 D24 -3.06139 0.00757 0.00000 0.00568 0.00621 -3.05518 D25 -0.93796 0.00486 0.00000 0.00576 0.00567 -0.93230 D26 -2.95057 -0.00303 0.00000 0.01191 0.01119 -2.93938 D27 -0.88652 0.00588 0.00000 0.00780 0.00823 -0.87829 D28 1.23690 0.00317 0.00000 0.00788 0.00769 1.24459 D29 -0.02034 -0.00074 0.00000 0.00785 0.00780 -0.01254 D30 3.11354 -0.00049 0.00000 0.00620 0.00605 3.11959 D31 2.20081 0.00778 0.00000 0.03481 0.03517 2.23598 D32 -0.94849 0.00803 0.00000 0.03316 0.03342 -0.91508 D33 -1.97688 -0.00495 0.00000 -0.01474 -0.01456 -1.99144 D34 1.15700 -0.00470 0.00000 -0.01639 -0.01631 1.14069 D35 0.99493 -0.00012 0.00000 0.01383 0.01356 1.00849 D36 -1.07022 -0.00147 0.00000 0.00132 0.00173 -1.06849 D37 3.12012 0.00021 0.00000 0.01031 0.01038 3.13050 D38 -1.14329 -0.00294 0.00000 -0.00424 -0.00411 -1.14740 D39 3.07474 -0.00429 0.00000 -0.01675 -0.01594 3.05880 D40 0.98191 -0.00261 0.00000 -0.00776 -0.00729 0.97461 D41 2.96996 -0.00116 0.00000 0.01619 0.01556 2.98552 D42 0.90480 -0.00251 0.00000 0.00369 0.00374 0.90854 D43 -1.18803 -0.00083 0.00000 0.01268 0.01238 -1.17565 D44 -1.04587 0.00250 0.00000 -0.03222 -0.03245 -1.07832 D45 2.32746 -0.00586 0.00000 -0.05088 -0.05100 2.27646 D46 0.86307 -0.00889 0.00000 -0.02963 -0.02959 0.83349 D47 -2.04678 -0.01725 0.00000 -0.04828 -0.04814 -2.09491 D48 -3.11451 0.00932 0.00000 -0.00836 -0.00837 -3.12288 D49 0.25883 0.00096 0.00000 -0.02702 -0.02692 0.23190 D50 1.05538 -0.00487 0.00000 0.03240 0.03275 1.08813 D51 -1.37203 0.00438 0.00000 0.05276 0.05257 -1.31946 D52 2.98643 0.00015 0.00000 0.03595 0.03622 3.02266 D53 -0.85762 0.00883 0.00000 0.03556 0.03570 -0.82192 D54 2.99816 0.01808 0.00000 0.05592 0.05552 3.05367 D55 1.07344 0.01385 0.00000 0.03911 0.03917 1.11261 D56 3.10811 -0.01085 0.00000 0.01014 0.01049 3.11860 D57 0.68070 -0.00159 0.00000 0.03050 0.03031 0.71101 D58 -1.24402 -0.00583 0.00000 0.01369 0.01396 -1.23006 D59 1.24869 -0.00046 0.00000 -0.01446 -0.01473 1.23395 D60 -2.15543 0.00614 0.00000 -0.00287 -0.00291 -2.15835 D61 -0.74068 0.00521 0.00000 0.04189 0.04221 -0.69847 D62 2.13839 0.01181 0.00000 0.05349 0.05403 2.19242 D63 -2.97693 -0.00924 0.00000 -0.02466 -0.02535 -3.00227 D64 -0.09786 -0.00264 0.00000 -0.01307 -0.01353 -0.11139 D65 -1.28476 0.00084 0.00000 0.02902 0.02909 -1.25568 D66 2.67652 0.01949 0.00000 0.09960 0.09879 2.77531 D67 0.67764 -0.00641 0.00000 -0.03075 -0.03124 0.64640 D68 -1.64426 0.01225 0.00000 0.03983 0.03846 -1.60580 D69 2.91254 0.00707 0.00000 0.03876 0.03907 2.95161 D70 0.59063 0.02572 0.00000 0.10933 0.10878 0.69941 D71 -0.04929 0.00023 0.00000 -0.01230 -0.01222 -0.06151 D72 -2.90400 -0.00776 0.00000 -0.02851 -0.02853 -2.93253 D73 2.87326 0.00584 0.00000 0.00368 0.00380 2.87706 D74 0.01855 -0.00214 0.00000 -0.01252 -0.01251 0.00605 D75 0.05454 0.00144 0.00000 0.00319 0.00289 0.05743 D76 1.70953 0.02401 0.00000 0.03934 0.03936 1.74889 D77 -2.83724 0.03939 0.00000 0.08100 0.07985 -2.75739 D78 2.54255 -0.02112 0.00000 -0.03062 -0.03063 2.51192 D79 -2.08564 0.00145 0.00000 0.00553 0.00584 -2.07980 D80 -0.34923 0.01683 0.00000 0.04720 0.04633 -0.30289 D81 -1.68108 -0.02570 0.00000 -0.04111 -0.04096 -1.72204 D82 -0.02609 -0.00312 0.00000 -0.00497 -0.00449 -0.03058 D83 1.71033 0.01225 0.00000 0.03670 0.03600 1.74632 Item Value Threshold Converged? Maximum Force 0.057538 0.000450 NO RMS Force 0.014205 0.000300 NO Maximum Displacement 0.223147 0.001800 NO RMS Displacement 0.048478 0.001200 NO Predicted change in Energy=-4.177868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.109976 0.033100 -0.466609 2 6 0 0.425703 2.299678 -0.633948 3 6 0 -0.764859 1.480466 -0.635161 4 1 0 0.496916 3.024927 -1.463782 5 1 0 -1.468276 1.677390 -1.463359 6 6 0 -0.303923 0.060212 -0.518251 7 8 0 -0.921282 -0.992613 -0.456654 8 6 0 1.588566 1.362582 -0.510761 9 8 0 2.791327 1.566530 -0.440788 10 6 0 -1.949267 1.975166 1.417178 11 6 0 0.294344 3.445103 1.382857 12 6 0 -2.155611 3.387131 1.307208 13 6 0 -0.992956 4.084640 1.255398 14 1 0 -3.114629 3.899362 1.455904 15 1 0 -0.963021 5.180659 1.364800 16 6 0 -0.951107 1.561184 2.465725 17 6 0 0.329065 2.356784 2.419759 18 1 0 -0.791773 0.481562 2.676802 19 1 0 -1.574227 1.966382 3.319323 20 1 0 0.661344 3.237398 3.071532 21 1 0 0.812835 1.502362 2.954516 22 1 0 1.126351 4.146047 1.459307 23 1 0 -2.862144 1.379793 1.442989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.373522 0.000000 3 C 2.374506 1.445180 0.000000 4 H 3.212666 1.104392 2.159640 0.000000 5 H 3.216299 2.159241 1.104304 2.382821 0.000000 6 C 1.415101 2.358166 1.497748 3.213239 2.205496 7 O 2.275564 3.561598 2.484441 4.377924 2.905438 8 C 1.413690 1.498524 2.359657 2.205299 3.217271 9 O 2.275745 2.484149 3.562534 2.904783 4.382027 10 C 4.084022 3.154823 2.420671 3.922465 2.935560 11 C 3.965797 2.323092 3.009005 2.884603 3.785840 12 C 5.005997 3.407906 3.056528 3.852982 3.327414 13 C 4.878791 2.961133 3.226138 3.276682 3.662297 14 H 6.040804 4.411396 3.968001 4.725722 4.021161 15 H 5.843692 3.771419 4.210766 3.844408 4.530636 16 C 3.896368 3.471159 3.107523 4.436252 3.964677 17 C 3.786878 3.055769 3.361122 3.944170 4.332507 18 H 3.701189 3.968483 3.459426 5.027311 4.362177 19 H 5.027505 4.442877 4.065604 5.318669 4.792576 20 H 4.794501 3.829547 4.342861 4.543264 5.247299 21 H 3.735120 3.696303 3.921145 4.683947 4.975110 22 H 4.541559 2.877795 3.881855 3.193360 4.622590 23 H 4.608457 3.996222 2.954226 4.736989 3.237018 6 7 8 9 10 6 C 0.000000 7 O 1.222033 0.000000 8 C 2.297333 3.442267 0.000000 9 O 3.443191 4.509205 1.221935 0.000000 10 C 3.181209 3.657282 4.075349 5.108058 0.000000 11 C 3.928056 4.955287 3.098014 3.617961 2.682477 12 C 4.222492 4.880259 4.628463 5.553582 1.431194 13 C 4.451586 5.358615 4.146465 4.851672 2.321763 14 H 5.151352 5.692105 5.694125 6.627206 2.249910 15 H 5.495386 6.436515 4.960448 5.515180 3.354193 16 C 3.402333 3.881116 3.917760 4.738529 1.505708 17 C 3.782435 4.588636 3.341067 3.856159 2.518254 18 H 3.259431 3.465329 4.074649 4.871871 2.270968 19 H 4.469242 4.841486 5.003736 5.775498 1.938786 20 H 4.890071 5.731125 4.148192 4.434526 3.338474 21 H 3.922633 4.568166 3.553792 3.930221 3.196273 22 H 4.759251 5.854018 3.441292 3.610598 3.764828 23 H 3.483138 3.606092 4.860684 5.961981 1.090174 11 12 13 14 15 11 C 0.000000 12 C 2.451809 0.000000 13 C 1.443051 1.356823 0.000000 14 H 3.439882 1.097363 2.139165 0.000000 15 H 2.143233 2.154607 1.101873 2.505881 0.000000 16 C 2.504576 2.475293 2.799012 3.341802 3.783223 17 C 1.503599 2.910842 2.467583 3.894559 3.279741 18 H 3.411234 3.489724 3.878535 4.309014 4.881822 19 H 3.070517 2.530839 3.014080 3.095413 3.811209 20 H 1.740532 3.327236 2.598628 4.160099 3.054138 21 H 2.552094 3.882995 3.579950 4.839051 4.383005 22 H 1.090597 3.371997 2.129979 4.248149 2.333415 23 H 3.772604 2.132377 3.293213 2.532221 4.249631 16 17 18 19 20 16 C 0.000000 17 C 1.507956 0.000000 18 H 1.111542 2.199729 0.000000 19 H 1.131854 2.141063 1.797153 0.000000 20 H 2.403475 1.144857 3.140381 2.583536 0.000000 21 H 1.831356 1.118050 1.921959 2.458956 1.745564 22 H 3.465577 2.181650 4.311606 3.937476 1.908178 23 H 2.175076 3.477414 2.572070 2.350201 4.303233 21 22 23 21 H 0.000000 22 H 3.053361 0.000000 23 H 3.975576 4.853918 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 8 0 -2.301889 0.086956 0.363470 2 6 0 -0.587691 -0.740064 -1.054686 3 6 0 -0.509584 0.702951 -1.067080 4 1 0 -0.629528 -1.216138 -2.050319 5 1 0 -0.496198 1.162860 -2.070968 6 6 0 -1.593236 1.195311 -0.157943 7 8 0 -1.922036 2.323001 0.179060 8 6 0 -1.714113 -1.098712 -0.133752 9 8 0 -2.155789 -2.179901 0.225522 10 6 0 1.582653 1.293475 -0.002434 11 6 0 1.366989 -1.380176 0.025241 12 6 0 2.535162 0.603665 -0.818034 13 6 0 2.362619 -0.742044 -0.801745 14 1 0 3.438826 1.051353 -1.250670 15 1 0 3.116109 -1.433363 -1.212175 16 6 0 1.404741 0.725591 1.380683 17 6 0 1.238855 -0.773146 1.394878 18 1 0 0.748015 1.248669 2.109123 19 1 0 2.469992 0.953922 1.687603 20 1 0 2.008551 -1.587416 1.629891 21 1 0 0.746403 -0.652454 2.391352 22 1 0 1.438283 -2.468385 0.036206 23 1 0 1.678902 2.379388 -0.005226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2101837 0.7349437 0.5844683 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 456.3774442196 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) = 0.109634245020 A.U. after 17 cycles Convg = 0.3640D-08 -V/T = 1.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000999093 0.000834458 0.000471491 2 6 -0.024218733 -0.016284653 0.004782516 3 6 0.022170058 0.012936256 0.001068599 4 1 0.003382047 0.013650556 0.018143056 5 1 -0.014197664 0.001498758 0.018378888 6 6 -0.006795946 0.014120933 0.013413659 7 8 0.011848934 0.000523242 -0.001380274 8 6 -0.010512736 0.011223861 0.013122699 9 8 -0.004871665 -0.010890336 -0.001647283 10 6 -0.004617834 0.003139054 -0.009648491 11 6 -0.019938397 -0.024637881 -0.029074531 12 6 0.006466653 -0.038627369 0.004080608 13 6 0.055385829 0.015324076 0.012541563 14 1 -0.004426860 -0.006587266 -0.014772771 15 1 -0.002629788 0.002675950 -0.014180998 16 6 -0.038509926 0.039270764 -0.000818640 17 6 -0.014553374 0.014758668 0.003667650 18 1 -0.002388724 -0.003613032 -0.013696419 19 1 0.004132760 -0.007356496 0.018084220 20 1 -0.019324135 -0.014202435 0.038904663 21 1 0.052725909 0.004584093 -0.030609181 22 1 0.015579202 0.000488002 -0.017888140 23 1 -0.003706517 -0.012829205 -0.012942884 ------------------------------------------------------------------- Cartesian Forces: Max 0.055385829 RMS 0.017862885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049186614 RMS 0.012109810 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. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06574 -0.01021 -0.00036 0.00191 0.00646 Eigenvalues --- 0.00978 0.01017 0.01303 0.01561 0.01648 Eigenvalues --- 0.02024 0.02121 0.02151 0.02315 0.02702 Eigenvalues --- 0.02892 0.03004 0.03064 0.03147 0.03378 Eigenvalues --- 0.03630 0.03836 0.04031 0.04098 0.04967 Eigenvalues --- 0.05167 0.05379 0.06126 0.07862 0.08452 Eigenvalues --- 0.08786 0.09141 0.10537 0.10760 0.11552 Eigenvalues --- 0.12248 0.14595 0.15220 0.16163 0.18368 Eigenvalues --- 0.24184 0.25592 0.26042 0.26540 0.28286 Eigenvalues --- 0.28653 0.31428 0.32176 0.32492 0.32515 Eigenvalues --- 0.33397 0.33752 0.35828 0.36114 0.36806 Eigenvalues --- 0.37581 0.41378 0.43279 0.47133 0.49549 Eigenvalues --- 0.80689 1.10698 1.11450 Eigenvectors required to have negative eigenvalues: R9 R6 D62 D47 R3 1 -0.60278 -0.57895 -0.13618 0.12499 0.12399 D61 D67 D8 D6 D46 1 -0.12313 0.12313 0.10710 -0.10134 0.09978 RFO step: Lambda0=1.957008839D-04 Lambda=-1.10395224D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.04431708 RMS(Int)= 0.00144415 Iteration 2 RMS(Cart)= 0.00145509 RMS(Int)= 0.00049665 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00049665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67415 -0.01171 0.00000 0.00283 0.00281 2.67697 R2 2.67149 -0.01137 0.00000 -0.01155 -0.01160 2.65989 R3 2.73100 -0.01905 0.00000 -0.01991 -0.02024 2.71076 R4 2.08700 -0.00445 0.00000 -0.00176 -0.00176 2.08524 R5 2.83180 -0.00786 0.00000 0.00639 0.00638 2.83818 R6 4.39001 -0.03881 0.00000 -0.19063 -0.19058 4.19943 R7 2.08683 -0.00447 0.00000 -0.00496 -0.00496 2.08187 R8 2.83033 -0.00806 0.00000 -0.01120 -0.01117 2.81917 R9 4.57441 -0.03626 0.00000 0.09619 0.09594 4.67034 R10 2.30931 -0.00651 0.00000 -0.00205 -0.00205 2.30726 R11 2.30912 -0.00671 0.00000 -0.00210 -0.00210 2.30703 R12 2.70456 -0.02716 0.00000 -0.03470 -0.03430 2.67027 R13 2.84538 -0.00999 0.00000 -0.01716 -0.01696 2.82842 R14 2.06013 0.00980 0.00000 0.00553 0.00553 2.06566 R15 2.72697 -0.02437 0.00000 -0.02055 -0.02047 2.70650 R16 2.84139 0.00255 0.00000 0.00595 0.00566 2.84705 R17 2.06093 0.01094 0.00000 0.00668 0.00668 2.06761 R18 2.56402 0.03378 0.00000 0.02426 0.02476 2.58878 R19 2.07372 -0.00121 0.00000 -0.00055 -0.00055 2.07317 R20 2.08224 0.00118 0.00000 -0.00019 -0.00019 2.08205 R21 2.84962 0.02334 0.00000 -0.00130 -0.00142 2.84820 R22 2.10051 0.00057 0.00000 -0.00097 -0.00097 2.09954 R23 2.13889 0.00873 0.00000 0.00517 0.00517 2.14406 R24 2.16347 0.00562 0.00000 -0.00313 -0.00313 2.16034 R25 2.11281 0.00467 0.00000 -0.00046 -0.00046 2.11234 A1 1.89557 -0.00469 0.00000 -0.00306 -0.00314 1.89243 A2 2.00947 0.00362 0.00000 0.00954 0.00982 2.01930 A3 1.85967 -0.00046 0.00000 -0.00166 -0.00157 1.85809 A4 1.80662 0.00538 0.00000 0.03187 0.03185 1.83847 A5 2.00688 0.00600 0.00000 0.00646 0.00602 2.01290 A6 1.90941 -0.00924 0.00000 -0.03309 -0.03333 1.87608 A7 1.85547 -0.00603 0.00000 -0.01178 -0.01178 1.84369 A8 2.00898 0.00414 0.00000 0.01654 0.01618 2.02516 A9 1.85869 -0.00046 0.00000 0.00515 0.00511 1.86380 A10 1.86140 0.00576 0.00000 -0.02070 -0.02099 1.84040 A11 2.00829 0.00582 0.00000 0.01367 0.01333 2.02162 A12 1.86267 -0.00965 0.00000 -0.01106 -0.01068 1.85199 A13 1.85271 -0.00640 0.00000 -0.00859 -0.00860 1.84410 A14 1.90552 0.00287 0.00000 -0.00049 -0.00047 1.90505 A15 2.07878 -0.01284 0.00000 -0.01633 -0.01634 2.06244 A16 2.29885 0.00998 0.00000 0.01680 0.01679 2.31564 A17 1.90493 0.00269 0.00000 -0.00005 -0.00009 1.90484 A18 2.08106 -0.01270 0.00000 -0.00651 -0.00650 2.07456 A19 2.29717 0.01001 0.00000 0.00659 0.00661 2.30378 A20 1.77932 -0.00999 0.00000 -0.03824 -0.03796 1.74136 A21 1.78224 -0.00648 0.00000 -0.04761 -0.04705 1.73519 A22 1.89461 -0.00303 0.00000 0.00637 0.00662 1.90123 A23 2.00461 0.00670 0.00000 0.02269 0.02066 2.02527 A24 2.00411 0.00602 0.00000 0.02248 0.02184 2.02594 A25 1.96976 0.00263 0.00000 0.01674 0.01579 1.98555 A26 1.76428 -0.00791 0.00000 0.01225 0.01236 1.77664 A27 1.81368 -0.00630 0.00000 0.01476 0.01503 1.82871 A28 1.91200 -0.00259 0.00000 -0.02040 -0.02070 1.89130 A29 1.98481 0.01219 0.00000 0.00101 0.00027 1.98508 A30 1.98439 0.00012 0.00000 0.00010 0.00044 1.98483 A31 1.98149 0.00173 0.00000 -0.00574 -0.00556 1.97593 A32 1.96769 0.00654 0.00000 0.01227 0.01255 1.98024 A33 2.18475 -0.00835 0.00000 -0.00887 -0.00908 2.17566 A34 2.11073 0.00317 0.00000 0.00054 0.00028 2.11101 A35 2.13318 -0.00693 0.00000 -0.00587 -0.00593 2.12725 A36 1.99087 0.00776 0.00000 0.01527 0.01524 2.00610 A37 2.13038 0.00060 0.00000 -0.00708 -0.00705 2.12333 A38 1.97849 0.00436 0.00000 0.01193 0.01181 1.99030 A39 2.08784 -0.02021 0.00000 -0.02175 -0.02156 2.06628 A40 1.63263 0.02067 0.00000 0.02590 0.02585 1.65848 A41 1.97855 0.00675 0.00000 -0.00262 -0.00264 1.97591 A42 1.87704 -0.00552 0.00000 -0.01000 -0.01033 1.86671 A43 1.85815 -0.00322 0.00000 0.00169 0.00187 1.86002 A44 1.96416 -0.00845 0.00000 -0.00203 -0.00236 1.96180 A45 1.41269 0.02895 0.00000 0.05852 0.06068 1.47337 A46 2.25863 -0.02462 0.00000 -0.06882 -0.06957 2.18907 A47 1.52033 0.04919 0.00000 0.07871 0.07999 1.60032 A48 1.76190 -0.01938 0.00000 -0.00937 -0.00563 1.75627 A49 3.48449 0.04074 0.00000 0.07669 0.07763 3.56212 A50 2.81482 -0.03282 0.00000 -0.08897 -0.08809 2.72673 D1 0.02477 0.00142 0.00000 0.00715 0.00723 0.03200 D2 -3.10874 0.00106 0.00000 0.00877 0.00882 -3.09992 D3 -0.02722 -0.00130 0.00000 -0.00320 -0.00325 -0.03047 D4 3.10742 -0.00100 0.00000 0.00032 0.00020 3.10761 D5 -0.00456 0.00003 0.00000 -0.01451 -0.01481 -0.01937 D6 2.24356 0.01058 0.00000 0.02063 0.02053 2.26409 D7 -2.06669 0.00569 0.00000 0.00389 0.00372 -2.06297 D8 -2.25198 -0.01037 0.00000 -0.02900 -0.02914 -2.28112 D9 -0.00387 0.00017 0.00000 0.00614 0.00620 0.00234 D10 1.96907 -0.00472 0.00000 -0.01059 -0.01061 1.95846 D11 2.07845 -0.00575 0.00000 -0.02859 -0.02883 2.04962 D12 -1.95662 0.00479 0.00000 0.00656 0.00651 -1.95011 D13 0.01632 -0.00010 0.00000 -0.01018 -0.01030 0.00602 D14 0.01910 0.00074 0.00000 -0.00196 -0.00196 0.01714 D15 -3.11438 0.00052 0.00000 -0.00599 -0.00594 -3.12031 D16 -2.22983 -0.00827 0.00000 -0.01822 -0.01845 -2.24829 D17 0.91987 -0.00849 0.00000 -0.02225 -0.02243 0.89744 D18 1.93780 0.00406 0.00000 0.02820 0.02816 1.96596 D19 -1.19568 0.00383 0.00000 0.02417 0.02418 -1.17150 D20 -0.98356 -0.00379 0.00000 0.00162 0.00185 -0.98171 D21 1.07753 0.00422 0.00000 0.01266 0.01263 1.09016 D22 -3.08278 0.00135 0.00000 0.00392 0.00396 -3.07882 D23 1.16692 -0.00119 0.00000 0.01417 0.01395 1.18087 D24 -3.05518 0.00682 0.00000 0.02521 0.02474 -3.03044 D25 -0.93230 0.00395 0.00000 0.01647 0.01607 -0.91623 D26 -2.93938 -0.00323 0.00000 -0.00526 -0.00495 -2.94433 D27 -0.87829 0.00478 0.00000 0.00579 0.00583 -0.87246 D28 1.24459 0.00191 0.00000 -0.00295 -0.00284 1.24175 D29 -0.01254 -0.00101 0.00000 -0.00833 -0.00844 -0.02098 D30 3.11959 -0.00075 0.00000 -0.01045 -0.01058 3.10901 D31 2.23598 0.00855 0.00000 0.02847 0.02849 2.26447 D32 -0.91508 0.00881 0.00000 0.02634 0.02635 -0.88873 D33 -1.99144 -0.00448 0.00000 0.01670 0.01688 -1.97456 D34 1.14069 -0.00422 0.00000 0.01457 0.01474 1.15544 D35 1.00849 0.00012 0.00000 0.00297 0.00333 1.01182 D36 -1.06849 -0.00118 0.00000 0.00942 0.00874 -1.05976 D37 3.13050 0.00043 0.00000 0.01164 0.01149 -3.14119 D38 -1.14740 -0.00261 0.00000 0.00112 0.00153 -1.14587 D39 3.05880 -0.00391 0.00000 0.00757 0.00694 3.06574 D40 0.97461 -0.00231 0.00000 0.00979 0.00969 0.98430 D41 2.98552 -0.00072 0.00000 -0.00425 -0.00373 2.98180 D42 0.90854 -0.00202 0.00000 0.00220 0.00168 0.91022 D43 -1.17565 -0.00041 0.00000 0.00442 0.00444 -1.17122 D44 -1.07832 0.00153 0.00000 0.03190 0.03177 -1.04655 D45 2.27646 -0.00623 0.00000 0.01085 0.01072 2.28718 D46 0.83349 -0.00910 0.00000 -0.03659 -0.03692 0.79657 D47 -2.09491 -0.01686 0.00000 -0.05764 -0.05796 -2.15288 D48 -3.12288 0.00858 0.00000 0.03761 0.03782 -3.08505 D49 0.23190 0.00082 0.00000 0.01656 0.01678 0.24868 D50 1.08813 -0.00377 0.00000 0.00650 0.00650 1.09462 D51 -1.31946 0.00460 0.00000 0.02288 0.02267 -1.29679 D52 3.02266 0.00112 0.00000 0.01070 0.01075 3.03340 D53 -0.82192 0.00896 0.00000 0.06935 0.06971 -0.75221 D54 3.05367 0.01734 0.00000 0.08573 0.08589 3.13956 D55 1.11261 0.01386 0.00000 0.07355 0.07396 1.18657 D56 3.11860 -0.00989 0.00000 -0.00597 -0.00603 3.11256 D57 0.71101 -0.00152 0.00000 0.01041 0.01014 0.72115 D58 -1.23006 -0.00500 0.00000 -0.00177 -0.00178 -1.23184 D59 1.23395 -0.00057 0.00000 0.03180 0.03186 1.26581 D60 -2.15835 0.00583 0.00000 0.04087 0.04094 -2.11741 D61 -0.69847 0.00643 0.00000 0.00771 0.00750 -0.69097 D62 2.19242 0.01282 0.00000 0.01679 0.01658 2.20900 D63 -3.00227 -0.00827 0.00000 0.01506 0.01497 -2.98731 D64 -0.11139 -0.00187 0.00000 0.02414 0.02404 -0.08734 D65 -1.25568 0.00078 0.00000 0.00334 0.00325 -1.25242 D66 2.77531 0.01702 0.00000 0.05496 0.05404 2.82935 D67 0.64640 -0.00688 0.00000 0.02618 0.02626 0.67266 D68 -1.60580 0.00936 0.00000 0.07780 0.07705 -1.52875 D69 2.95161 0.00700 0.00000 0.02166 0.02173 2.97333 D70 0.69941 0.02324 0.00000 0.07328 0.07251 0.77192 D71 -0.06151 0.00039 0.00000 0.00229 0.00198 -0.05953 D72 -2.93253 -0.00739 0.00000 -0.01067 -0.01085 -2.94338 D73 2.87706 0.00617 0.00000 0.02095 0.02079 2.89786 D74 0.00605 -0.00162 0.00000 0.00800 0.00796 0.01400 D75 0.05743 0.00145 0.00000 -0.06053 -0.06050 -0.00307 D76 1.74889 0.02164 0.00000 -0.01636 -0.01631 1.73257 D77 -2.75739 0.03426 0.00000 0.02844 0.02759 -2.72981 D78 2.51192 -0.01799 0.00000 -0.08464 -0.08443 2.42750 D79 -2.07980 0.00220 0.00000 -0.04047 -0.04024 -2.12004 D80 -0.30289 0.01482 0.00000 0.00433 0.00366 -0.29923 D81 -1.72204 -0.02164 0.00000 -0.09058 -0.09029 -1.81233 D82 -0.03058 -0.00145 0.00000 -0.04641 -0.04610 -0.07669 D83 1.74632 0.01118 0.00000 -0.00161 -0.00221 1.74412 Item Value Threshold Converged? Maximum Force 0.049187 0.000450 NO RMS Force 0.012110 0.000300 NO Maximum Displacement 0.187382 0.001800 NO RMS Displacement 0.044511 0.001200 NO Predicted change in Energy=-3.673275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.102159 0.050084 -0.426680 2 6 0 0.411535 2.312640 -0.591057 3 6 0 -0.765964 1.494472 -0.633520 4 1 0 0.504565 3.059528 -1.397981 5 1 0 -1.470508 1.703301 -1.454314 6 6 0 -0.311612 0.078772 -0.511268 7 8 0 -0.913488 -0.982479 -0.464267 8 6 0 1.576022 1.375338 -0.445659 9 8 0 2.776480 1.573455 -0.345315 10 6 0 -1.985409 1.986760 1.458995 11 6 0 0.289435 3.419023 1.332319 12 6 0 -2.159798 3.381336 1.312559 13 6 0 -0.980272 4.071160 1.214812 14 1 0 -3.112237 3.908603 1.448278 15 1 0 -0.945972 5.170363 1.281727 16 6 0 -0.952347 1.554468 2.452028 17 6 0 0.326348 2.350193 2.393480 18 1 0 -0.784479 0.466184 2.599825 19 1 0 -1.527806 1.919270 3.359254 20 1 0 0.603813 3.210887 3.092861 21 1 0 0.906767 1.513970 2.855358 22 1 0 1.135889 4.110167 1.386749 23 1 0 -2.899769 1.388350 1.485800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.371317 0.000000 3 C 2.370427 1.434470 0.000000 4 H 3.218277 1.103460 2.155933 0.000000 5 H 3.226109 2.158377 1.101679 2.396548 0.000000 6 C 1.416590 2.349355 1.491840 3.215169 2.207140 7 O 2.265046 3.553810 2.487105 4.384121 2.916140 8 C 1.407553 1.501901 2.352527 2.211659 3.225878 9 O 2.265089 2.489929 3.555025 2.911721 4.391314 10 C 4.103604 3.170844 2.471439 3.938669 2.972010 11 C 3.886432 2.222243 2.946572 2.762256 3.715700 12 C 4.976199 3.373072 3.047991 3.814370 3.308550 13 C 4.816645 2.879354 3.178298 3.170935 3.601572 14 H 6.013716 4.372980 3.958145 4.680104 3.997959 15 H 5.773280 3.676510 4.148825 3.706820 4.447649 16 C 3.843323 3.419848 3.091754 4.382964 3.943368 17 C 3.720980 2.985989 3.329885 3.861360 4.295658 18 H 3.590581 3.875767 3.392968 4.936549 4.293848 19 H 4.974320 4.418227 4.086942 5.297358 4.818751 20 H 4.756700 3.796718 4.325307 4.494488 5.220386 21 H 3.599015 3.572240 3.869195 4.543282 4.925500 22 H 4.446789 2.769026 3.813186 3.042554 4.545101 23 H 4.632922 4.016513 3.009303 4.764296 3.284243 6 7 8 9 10 6 C 0.000000 7 O 1.220950 0.000000 8 C 2.290971 3.428893 0.000000 9 O 3.434811 4.490302 1.220826 0.000000 10 C 3.213091 3.696529 4.084769 5.109006 0.000000 11 C 3.862298 4.903872 2.998860 3.522211 2.691160 12 C 4.201078 4.873733 4.590393 5.512152 1.413044 13 C 4.400638 5.325695 4.069307 4.773438 2.326939 14 H 5.133315 5.693418 5.655458 6.583835 2.227855 15 H 5.435213 6.395859 4.873042 5.426017 3.353681 16 C 3.371846 3.865538 3.849848 4.661506 1.496733 17 C 3.742179 4.561865 3.251575 3.755991 2.519835 18 H 3.170582 3.391743 3.958977 4.751876 2.248528 19 H 4.455052 4.839094 4.940341 5.689489 1.955745 20 H 4.861881 5.704356 4.103115 4.384372 3.297283 21 H 3.857254 4.534919 3.371029 3.707246 3.246235 22 H 4.685068 5.793206 3.321254 3.482311 3.775788 23 H 3.521623 3.656351 4.874773 5.967164 1.093100 11 12 13 14 15 11 C 0.000000 12 C 2.449603 0.000000 13 C 1.432217 1.369924 0.000000 14 H 3.438678 1.097074 2.150861 0.000000 15 H 2.143824 2.162162 1.101772 2.512465 0.000000 16 C 2.504464 2.468557 2.804500 3.348819 3.800571 17 C 1.506594 2.900443 2.461350 3.891775 3.287575 18 H 3.388085 3.470830 3.866839 4.312165 4.888022 19 H 3.108068 2.593456 3.086917 3.181148 3.901827 20 H 1.800462 3.291820 2.603165 4.123166 3.085707 21 H 2.515944 3.907826 3.576524 4.885339 4.390690 22 H 1.094132 3.376130 2.123493 4.253350 2.338630 23 H 3.783941 2.132970 3.309889 2.529471 4.261758 16 17 18 19 20 16 C 0.000000 17 C 1.507205 0.000000 18 H 1.111029 2.196817 0.000000 19 H 1.134588 2.134549 1.800201 0.000000 20 H 2.361361 1.143203 3.115097 2.506599 0.000000 21 H 1.902792 1.117804 2.005858 2.518992 1.740033 22 H 3.468017 2.183202 4.293946 3.973169 2.000657 23 H 2.180285 3.486668 2.562400 2.382013 4.263728 21 22 23 21 H 0.000000 22 H 2.991579 0.000000 23 H 4.047367 4.868740 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 8 0 -2.280054 0.086742 0.347388 2 6 0 -0.546840 -0.725206 -1.052559 3 6 0 -0.491019 0.707947 -1.078228 4 1 0 -0.560833 -1.221229 -2.038151 5 1 0 -0.448439 1.172377 -2.076320 6 6 0 -1.576197 1.197596 -0.179218 7 8 0 -1.926310 2.316320 0.162244 8 6 0 -1.676803 -1.090701 -0.133155 9 8 0 -2.114292 -2.169460 0.234676 10 6 0 1.627158 1.304466 0.046717 11 6 0 1.306683 -1.366982 -0.008077 12 6 0 2.540107 0.605668 -0.774806 13 6 0 2.321805 -0.746406 -0.805360 14 1 0 3.451141 1.039986 -1.204872 15 1 0 3.054116 -1.440539 -1.247855 16 6 0 1.365556 0.707376 1.394032 17 6 0 1.186412 -0.789059 1.378056 18 1 0 0.655353 1.226182 2.072882 19 1 0 2.406283 0.911722 1.797048 20 1 0 1.990876 -1.555633 1.646599 21 1 0 0.601114 -0.762389 2.330002 22 1 0 1.346676 -2.460343 -0.017472 23 1 0 1.727789 2.392851 0.059265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170489 0.7503766 0.5947305 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 458.1628252050 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) = 0.735180655944E-01 A.U. after 16 cycles Convg = 0.3007D-08 -V/T = 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000987098 -0.000660145 0.000812310 2 6 -0.016043988 -0.009932671 0.003718839 3 6 0.015757890 0.008134972 -0.000506206 4 1 0.003230069 0.012772194 0.016732222 5 1 -0.014390549 0.001140403 0.016994328 6 6 -0.006462894 0.011304478 0.012435268 7 8 0.008703728 -0.000792087 -0.001157122 8 6 -0.009158467 0.010822313 0.011616062 9 8 -0.002243642 -0.008341940 -0.001620422 10 6 -0.005031434 -0.002555306 -0.008275145 11 6 -0.010470107 -0.022954718 -0.023057278 12 6 0.011186196 -0.022130630 0.002972056 13 6 0.037275281 0.012362200 0.012247262 14 1 -0.004211659 -0.005370452 -0.014219662 15 1 -0.002965760 0.001871623 -0.014021328 16 6 -0.030745138 0.031613498 0.005280479 17 6 -0.010734879 0.013951452 0.005536367 18 1 -0.001377223 -0.003216783 -0.011538048 19 1 0.004302308 -0.007850431 0.013829893 20 1 -0.017342726 -0.014545718 0.030729584 21 1 0.040805220 0.007088128 -0.031159921 22 1 0.013226236 -0.001719646 -0.015766520 23 1 -0.002321364 -0.010990734 -0.011583016 ------------------------------------------------------------------- Cartesian Forces: Max 0.040805220 RMS 0.014271846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040323340 RMS 0.010069784 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. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06540 -0.00625 -0.00036 0.00191 0.00651 Eigenvalues --- 0.00979 0.01021 0.01318 0.01601 0.01645 Eigenvalues --- 0.02023 0.02138 0.02184 0.02308 0.02667 Eigenvalues --- 0.02877 0.03003 0.03053 0.03176 0.03406 Eigenvalues --- 0.03627 0.03905 0.04026 0.04131 0.04932 Eigenvalues --- 0.05152 0.05306 0.06027 0.07807 0.08365 Eigenvalues --- 0.08748 0.09114 0.10542 0.10746 0.11493 Eigenvalues --- 0.12248 0.14530 0.15198 0.16110 0.18398 Eigenvalues --- 0.24445 0.25634 0.26030 0.26529 0.28289 Eigenvalues --- 0.28684 0.31431 0.32279 0.32493 0.32731 Eigenvalues --- 0.33410 0.33752 0.35822 0.36150 0.36805 Eigenvalues --- 0.37611 0.41414 0.43279 0.47106 0.49656 Eigenvalues --- 0.80643 1.10698 1.11465 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D67 D61 1 0.61689 0.56933 0.13619 -0.13141 0.12401 R3 D47 D8 D68 D6 1 -0.12275 -0.11842 -0.10450 -0.10151 0.10013 RFO step: Lambda0=9.601201425D-04 Lambda=-9.23289924D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.06093965 RMS(Int)= 0.00219289 Iteration 2 RMS(Cart)= 0.00229117 RMS(Int)= 0.00046370 Iteration 3 RMS(Cart)= 0.00000672 RMS(Int)= 0.00046365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67697 -0.00828 0.00000 -0.00741 -0.00766 2.66931 R2 2.65989 -0.00681 0.00000 0.00283 0.00275 2.66264 R3 2.71076 -0.01061 0.00000 -0.02200 -0.02221 2.68855 R4 2.08524 -0.00332 0.00000 -0.00625 -0.00625 2.07899 R5 2.83818 -0.00646 0.00000 -0.01058 -0.01039 2.82780 R6 4.19943 -0.03504 0.00000 0.09136 0.09142 4.29085 R7 2.08187 -0.00324 0.00000 -0.00400 -0.00400 2.07787 R8 2.81917 -0.00594 0.00000 0.00202 0.00194 2.82111 R9 4.67034 -0.03228 0.00000 -0.19810 -0.19839 4.47196 R10 2.30726 -0.00365 0.00000 -0.00104 -0.00104 2.30622 R11 2.30703 -0.00369 0.00000 -0.00111 -0.00111 2.30592 R12 2.67027 -0.01451 0.00000 -0.01721 -0.01757 2.65270 R13 2.82842 -0.00562 0.00000 -0.00458 -0.00469 2.82372 R14 2.06566 0.00767 0.00000 0.00641 0.00641 2.07207 R15 2.70650 -0.01477 0.00000 -0.03279 -0.03246 2.67403 R16 2.84705 -0.00015 0.00000 -0.01759 -0.01711 2.82994 R17 2.06761 0.00836 0.00000 0.00488 0.00488 2.07249 R18 2.58878 0.02267 0.00000 0.02165 0.02161 2.61039 R19 2.07317 -0.00068 0.00000 -0.00014 -0.00014 2.07303 R20 2.08205 0.00092 0.00000 -0.00051 -0.00051 2.08153 R21 2.84820 0.01913 0.00000 0.00383 0.00427 2.85248 R22 2.09954 0.00141 0.00000 0.00189 0.00189 2.10144 R23 2.14406 0.00635 0.00000 0.00055 0.00055 2.14462 R24 2.16034 0.00364 0.00000 0.00287 0.00287 2.16321 R25 2.11234 0.00301 0.00000 -0.00071 -0.00071 2.11164 A1 1.89243 -0.00287 0.00000 -0.00337 -0.00354 1.88889 A2 2.01930 0.00411 0.00000 0.03234 0.03196 2.05125 A3 1.85809 -0.00068 0.00000 0.00599 0.00545 1.86355 A4 1.83847 0.00440 0.00000 -0.01263 -0.01290 1.82557 A5 2.01290 0.00497 0.00000 0.02033 0.01906 2.03196 A6 1.87608 -0.00871 0.00000 -0.03846 -0.03800 1.83808 A7 1.84369 -0.00491 0.00000 -0.01501 -0.01473 1.82897 A8 2.02516 0.00416 0.00000 0.02343 0.02372 2.04888 A9 1.86380 -0.00026 0.00000 -0.00027 0.00011 1.86390 A10 1.84040 0.00441 0.00000 0.03186 0.03151 1.87191 A11 2.02162 0.00488 0.00000 0.01580 0.01433 2.03595 A12 1.85199 -0.00862 0.00000 -0.03893 -0.03892 1.81307 A13 1.84410 -0.00568 0.00000 -0.03665 -0.03684 1.80726 A14 1.90505 0.00184 0.00000 -0.00061 -0.00070 1.90435 A15 2.06244 -0.01000 0.00000 -0.00897 -0.00893 2.05351 A16 2.31564 0.00816 0.00000 0.00959 0.00963 2.32527 A17 1.90484 0.00193 0.00000 -0.00186 -0.00154 1.90331 A18 2.07456 -0.00994 0.00000 -0.01560 -0.01576 2.05880 A19 2.30378 0.00801 0.00000 0.01745 0.01729 2.32106 A20 1.74136 -0.00902 0.00000 -0.00779 -0.00755 1.73381 A21 1.73519 -0.00516 0.00000 0.00230 0.00248 1.73766 A22 1.90123 -0.00310 0.00000 -0.03109 -0.03118 1.87005 A23 2.02527 0.00511 0.00000 0.01178 0.01103 2.03629 A24 2.02594 0.00550 0.00000 0.01346 0.01321 2.03916 A25 1.98555 0.00180 0.00000 0.00140 0.00145 1.98700 A26 1.77664 -0.00659 0.00000 -0.04724 -0.04682 1.72982 A27 1.82871 -0.00546 0.00000 -0.03214 -0.03210 1.79661 A28 1.89130 -0.00312 0.00000 0.00314 0.00343 1.89473 A29 1.98508 0.01023 0.00000 0.02343 0.02214 2.00723 A30 1.98483 0.00075 0.00000 0.02492 0.02391 2.00873 A31 1.97593 0.00167 0.00000 0.01381 0.01307 1.98900 A32 1.98024 0.00574 0.00000 0.01697 0.01674 1.99698 A33 2.17566 -0.00658 0.00000 -0.01057 -0.01077 2.16489 A34 2.11101 0.00198 0.00000 -0.00035 -0.00049 2.11051 A35 2.12725 -0.00578 0.00000 -0.01218 -0.01159 2.11567 A36 2.00610 0.00727 0.00000 0.02375 0.02333 2.02944 A37 2.12333 -0.00012 0.00000 -0.00564 -0.00609 2.11724 A38 1.99030 0.00172 0.00000 0.00284 0.00225 1.99256 A39 2.06628 -0.01624 0.00000 -0.03051 -0.03019 2.03609 A40 1.65848 0.01829 0.00000 0.04322 0.04315 1.70163 A41 1.97591 0.00615 0.00000 -0.00078 -0.00111 1.97480 A42 1.86671 -0.00462 0.00000 -0.00759 -0.00790 1.85881 A43 1.86002 -0.00278 0.00000 0.00326 0.00367 1.86369 A44 1.96180 -0.00455 0.00000 0.00340 0.00388 1.96568 A45 1.47337 0.02505 0.00000 0.04401 0.04523 1.51860 A46 2.18907 -0.02176 0.00000 -0.05126 -0.05191 2.13716 A47 1.60032 0.04032 0.00000 0.07048 0.07091 1.67123 A48 1.75627 -0.01232 0.00000 -0.00806 -0.00570 1.75057 A49 3.56212 0.03577 0.00000 0.07388 0.07479 3.63691 A50 2.72673 -0.02823 0.00000 -0.06550 -0.06520 2.66153 D1 0.03200 0.00149 0.00000 0.00063 0.00082 0.03282 D2 -3.09992 0.00133 0.00000 0.00040 0.00073 -3.09919 D3 -0.03047 -0.00134 0.00000 -0.00767 -0.00786 -0.03833 D4 3.10761 -0.00131 0.00000 -0.00986 -0.01002 3.09759 D5 -0.01937 -0.00033 0.00000 0.00616 0.00660 -0.01277 D6 2.26409 0.00961 0.00000 0.04700 0.04730 2.31139 D7 -2.06297 0.00503 0.00000 0.01955 0.01950 -2.04348 D8 -2.28112 -0.00969 0.00000 -0.05191 -0.05184 -2.33296 D9 0.00234 0.00024 0.00000 -0.01107 -0.01114 -0.00880 D10 1.95846 -0.00433 0.00000 -0.03851 -0.03894 1.91952 D11 2.04962 -0.00578 0.00000 -0.03213 -0.03209 2.01753 D12 -1.95011 0.00415 0.00000 0.00871 0.00861 -1.94150 D13 0.00602 -0.00043 0.00000 -0.01874 -0.01919 -0.01317 D14 0.01714 0.00069 0.00000 0.01192 0.01211 0.02926 D15 -3.12031 0.00071 0.00000 0.01460 0.01483 -3.10549 D16 -2.24829 -0.00816 0.00000 -0.05284 -0.05310 -2.30138 D17 0.89744 -0.00814 0.00000 -0.05016 -0.05038 0.84706 D18 1.96596 0.00324 0.00000 -0.00621 -0.00638 1.95959 D19 -1.17150 0.00326 0.00000 -0.00353 -0.00366 -1.17516 D20 -0.98171 -0.00337 0.00000 0.01230 0.01119 -0.97052 D21 1.09016 0.00309 0.00000 0.00623 0.00634 1.09650 D22 -3.07882 0.00046 0.00000 0.00640 0.00591 -3.07291 D23 1.18087 -0.00075 0.00000 0.02249 0.02165 1.20253 D24 -3.03044 0.00570 0.00000 0.01642 0.01681 -3.01364 D25 -0.91623 0.00307 0.00000 0.01659 0.01637 -0.89986 D26 -2.94433 -0.00241 0.00000 0.01705 0.01624 -2.92810 D27 -0.87246 0.00404 0.00000 0.01099 0.01139 -0.86108 D28 1.24175 0.00142 0.00000 0.01115 0.01095 1.25270 D29 -0.02098 -0.00111 0.00000 0.00677 0.00668 -0.01430 D30 3.10901 -0.00106 0.00000 0.00689 0.00664 3.11565 D31 2.26447 0.00840 0.00000 0.05182 0.05238 2.31685 D32 -0.88873 0.00845 0.00000 0.05193 0.05233 -0.83639 D33 -1.97456 -0.00348 0.00000 -0.01297 -0.01268 -1.98724 D34 1.15544 -0.00344 0.00000 -0.01285 -0.01273 1.14271 D35 1.01182 0.00022 0.00000 0.02032 0.02019 1.03201 D36 -1.05976 -0.00112 0.00000 0.00945 0.01002 -1.04974 D37 -3.14119 0.00055 0.00000 0.01864 0.01883 -3.12236 D38 -1.14587 -0.00245 0.00000 -0.00349 -0.00308 -1.14895 D39 3.06574 -0.00380 0.00000 -0.01436 -0.01325 3.05249 D40 0.98430 -0.00213 0.00000 -0.00517 -0.00443 0.97987 D41 2.98180 -0.00059 0.00000 0.01809 0.01734 2.99913 D42 0.91022 -0.00193 0.00000 0.00723 0.00717 0.91739 D43 -1.17122 -0.00026 0.00000 0.01641 0.01599 -1.15523 D44 -1.04655 0.00075 0.00000 -0.03056 -0.03062 -1.07717 D45 2.28718 -0.00630 0.00000 -0.06620 -0.06619 2.22099 D46 0.79657 -0.00862 0.00000 -0.02851 -0.02853 0.76804 D47 -2.15288 -0.01567 0.00000 -0.06415 -0.06410 -2.21698 D48 -3.08505 0.00777 0.00000 0.00568 0.00581 -3.07924 D49 0.24868 0.00072 0.00000 -0.02996 -0.02976 0.21892 D50 1.09462 -0.00297 0.00000 0.05268 0.05291 1.14753 D51 -1.29679 0.00458 0.00000 0.08803 0.08774 -1.20905 D52 3.03340 0.00163 0.00000 0.06701 0.06722 3.10062 D53 -0.75221 0.00873 0.00000 0.05674 0.05682 -0.69539 D54 3.13956 0.01628 0.00000 0.09209 0.09165 -3.05197 D55 1.18657 0.01334 0.00000 0.07107 0.07113 1.25770 D56 3.11256 -0.00879 0.00000 0.01842 0.01872 3.13128 D57 0.72115 -0.00124 0.00000 0.05377 0.05355 0.77470 D58 -1.23184 -0.00419 0.00000 0.03275 0.03303 -1.19881 D59 1.26581 -0.00009 0.00000 -0.02017 -0.02052 1.24529 D60 -2.11741 0.00616 0.00000 0.00587 0.00591 -2.11150 D61 -0.69097 0.00583 0.00000 0.03423 0.03443 -0.65654 D62 2.20900 0.01207 0.00000 0.06027 0.06086 2.26986 D63 -2.98731 -0.00735 0.00000 -0.03328 -0.03413 -3.02144 D64 -0.08734 -0.00111 0.00000 -0.00724 -0.00770 -0.09504 D65 -1.25242 0.00024 0.00000 0.06125 0.06107 -1.19135 D66 2.82935 0.01392 0.00000 0.09752 0.09692 2.92627 D67 0.67266 -0.00608 0.00000 -0.00225 -0.00270 0.66996 D68 -1.52875 0.00760 0.00000 0.03402 0.03314 -1.49561 D69 2.97333 0.00655 0.00000 0.07029 0.07029 3.04363 D70 0.77192 0.02023 0.00000 0.10656 0.10614 0.87806 D71 -0.05953 0.00056 0.00000 -0.01870 -0.01873 -0.07826 D72 -2.94338 -0.00703 0.00000 -0.05039 -0.05045 -2.99383 D73 2.89786 0.00624 0.00000 0.01411 0.01427 2.91213 D74 0.01400 -0.00135 0.00000 -0.01757 -0.01744 -0.00344 D75 -0.00307 0.00136 0.00000 -0.02922 -0.02969 -0.03276 D76 1.73257 0.01964 0.00000 0.00491 0.00480 1.73738 D77 -2.72981 0.02959 0.00000 0.03628 0.03551 -2.69429 D78 2.42750 -0.01545 0.00000 -0.07580 -0.07602 2.35148 D79 -2.12004 0.00283 0.00000 -0.04167 -0.04153 -2.16156 D80 -0.29923 0.01277 0.00000 -0.01031 -0.01082 -0.31005 D81 -1.81233 -0.01836 0.00000 -0.07709 -0.07716 -1.88949 D82 -0.07669 -0.00008 0.00000 -0.04296 -0.04267 -0.11936 D83 1.74412 0.00987 0.00000 -0.01159 -0.01196 1.73216 Item Value Threshold Converged? Maximum Force 0.040323 0.000450 NO RMS Force 0.010070 0.000300 NO Maximum Displacement 0.277337 0.001800 NO RMS Displacement 0.061134 0.001200 NO Predicted change in Energy=-3.427473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.041663 0.045881 -0.367428 2 6 0 0.396287 2.312464 -0.584422 3 6 0 -0.790351 1.527697 -0.596956 4 1 0 0.507774 3.078198 -1.366445 5 1 0 -1.530698 1.742558 -1.381020 6 6 0 -0.367418 0.103823 -0.447410 7 8 0 -0.982600 -0.947744 -0.375797 8 6 0 1.540238 1.362895 -0.414358 9 8 0 2.745507 1.522421 -0.310150 10 6 0 -1.949645 1.976091 1.416773 11 6 0 0.301460 3.462059 1.371380 12 6 0 -2.130930 3.360519 1.271862 13 6 0 -0.957439 4.086073 1.203710 14 1 0 -3.101474 3.864868 1.356027 15 1 0 -0.963059 5.187277 1.228597 16 6 0 -0.916341 1.534408 2.401648 17 6 0 0.337181 2.375344 2.401138 18 1 0 -0.710414 0.442820 2.453064 19 1 0 -1.485815 1.805225 3.345212 20 1 0 0.525684 3.197339 3.175208 21 1 0 1.009976 1.573810 2.792977 22 1 0 1.157427 4.146246 1.415995 23 1 0 -2.853660 1.355572 1.414380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366642 0.000000 3 C 2.367433 1.422718 0.000000 4 H 3.236977 1.100153 2.163629 0.000000 5 H 3.243936 2.161627 1.099561 2.437112 0.000000 6 C 1.412538 2.340964 1.492868 3.233804 2.215919 7 O 2.254994 3.545957 2.492726 4.405769 2.923801 8 C 1.409008 1.496405 2.343533 2.216916 3.241793 9 O 2.255335 2.493637 3.547474 2.922952 4.413745 10 C 3.982086 3.101827 2.366458 3.872964 2.838609 11 C 3.904053 2.270622 2.967854 2.772292 3.726821 12 C 4.872314 3.306212 2.940896 3.742075 3.164785 13 C 4.773681 2.859314 3.132986 3.125437 3.535748 14 H 5.892414 4.290645 3.823323 4.588832 3.803021 15 H 5.744577 3.660521 4.093287 3.653191 4.358716 16 C 3.703684 3.353354 3.001257 4.313921 3.837882 17 C 3.686143 2.986808 3.313367 3.836377 4.265456 18 H 3.344026 3.734526 3.238205 4.797692 4.130664 19 H 4.823601 4.386528 4.012653 5.272055 4.726861 20 H 4.769506 3.864527 4.329996 4.543250 5.206179 21 H 3.510517 3.511275 3.838613 4.451537 4.889351 22 H 4.472918 2.818468 3.834398 3.050368 4.563664 23 H 4.479249 3.933575 2.886580 4.690380 3.116769 6 7 8 9 10 6 C 0.000000 7 O 1.220398 0.000000 8 C 2.285936 3.421293 0.000000 9 O 3.423676 4.472672 1.220238 0.000000 10 C 3.079612 3.563326 3.988525 5.023199 0.000000 11 C 3.877260 4.914041 3.021577 3.544448 2.697709 12 C 4.083129 4.753376 4.506808 5.446192 1.403747 13 C 4.351164 5.275868 4.033885 4.751409 2.341344 14 H 4.987275 5.536251 5.562340 6.515397 2.213115 15 H 5.385656 6.341368 4.857129 5.436210 3.364592 16 C 3.234969 3.725543 3.740867 4.556656 1.494249 17 C 3.710862 4.527263 3.224813 3.725399 2.521498 18 H 2.940292 3.163892 3.759532 4.554589 2.227221 19 H 4.304598 4.655961 4.846341 5.598726 1.990782 20 H 4.846734 5.662708 4.156860 4.458776 3.272735 21 H 3.815519 4.513283 3.257708 3.555855 3.288636 22 H 4.705169 5.808526 3.353175 3.519380 3.789918 23 H 3.348812 3.465670 4.759272 5.861101 1.096490 11 12 13 14 15 11 C 0.000000 12 C 2.436541 0.000000 13 C 1.415038 1.381359 0.000000 14 H 3.426726 1.096999 2.160791 0.000000 15 H 2.143775 2.168602 1.101500 2.517503 0.000000 16 C 2.502065 2.467048 2.819173 3.361425 3.836885 17 C 1.497540 2.887456 2.456922 3.890410 3.312468 18 H 3.362995 3.453415 3.859430 4.316373 4.906427 19 H 3.136154 2.670935 3.172929 3.287756 4.023880 20 H 1.836885 3.272147 2.622271 4.112334 3.156819 21 H 2.467472 3.920639 3.564822 4.921158 4.404237 22 H 1.096715 3.383997 2.126346 4.268608 2.369668 23 H 3.793931 2.135992 3.331016 2.522178 4.276780 16 17 18 19 20 16 C 0.000000 17 C 1.509467 0.000000 18 H 1.112032 2.198818 0.000000 19 H 1.134881 2.130639 1.803697 0.000000 20 H 2.333060 1.144724 3.104321 2.452144 0.000000 21 H 1.966059 1.117430 2.086725 2.566610 1.736804 22 H 3.477603 2.186185 4.275478 4.023554 2.096272 23 H 2.181716 3.492147 2.550585 2.408589 4.232326 21 22 23 21 H 0.000000 22 H 2.921516 0.000000 23 H 4.108021 4.886377 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 8 0 -2.243865 0.067432 0.329220 2 6 0 -0.512540 -0.723823 -1.076990 3 6 0 -0.450099 0.697517 -1.081501 4 1 0 -0.478057 -1.237392 -2.049304 5 1 0 -0.358627 1.196780 -2.056901 6 6 0 -1.539351 1.179976 -0.181825 7 8 0 -1.898195 2.290445 0.175191 8 6 0 -1.634431 -1.103900 -0.162589 9 8 0 -2.076997 -2.178522 0.209306 10 6 0 1.527626 1.316793 0.060964 11 6 0 1.369770 -1.375862 0.012725 12 6 0 2.471283 0.661018 -0.745247 13 6 0 2.331843 -0.712699 -0.785375 14 1 0 3.344470 1.152312 -1.191994 15 1 0 3.088788 -1.351022 -1.267951 16 6 0 1.245192 0.705940 1.395082 17 6 0 1.179797 -0.802060 1.382867 18 1 0 0.435344 1.173752 1.996674 19 1 0 2.225936 0.982032 1.894951 20 1 0 2.057884 -1.457637 1.713889 21 1 0 0.514880 -0.892614 2.276362 22 1 0 1.423466 -2.471066 -0.007979 23 1 0 1.563838 2.412609 0.073859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185494 0.7758297 0.6107545 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 460.5324460373 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) = 0.395982886587E-01 A.U. after 16 cycles Convg = 0.4251D-08 -V/T = 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000327255 -0.000739984 0.001016644 2 6 -0.011304232 -0.006912652 0.001099200 3 6 0.009998911 0.003882507 -0.002274704 4 1 0.003089382 0.012110479 0.015378981 5 1 -0.012924316 0.001482656 0.015491991 6 6 -0.005474911 0.008381301 0.011373885 7 8 0.005899880 -0.001277859 -0.001215460 8 6 -0.005859178 0.008914968 0.010733964 9 8 -0.001169604 -0.005959858 -0.001572254 10 6 -0.004986970 -0.004320089 -0.007759194 11 6 -0.003115224 -0.016999100 -0.018537491 12 6 0.011996318 -0.012859907 0.002644616 13 6 0.022482653 0.010951508 0.012744774 14 1 -0.002924801 -0.004079346 -0.013541496 15 1 -0.002171946 0.000867140 -0.013220488 16 6 -0.024242548 0.024246766 0.008546600 17 6 -0.008534488 0.009549668 0.008535614 18 1 0.000146833 -0.001971367 -0.009514747 19 1 0.003610250 -0.007898432 0.009313522 20 1 -0.015718631 -0.015497752 0.023281176 21 1 0.031315205 0.009620716 -0.028336973 22 1 0.010778500 -0.003032353 -0.014002865 23 1 -0.000563829 -0.008459007 -0.010185292 ------------------------------------------------------------------- Cartesian Forces: Max 0.031315205 RMS 0.011433605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032213355 RMS 0.008269375 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. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06454 -0.00389 0.00018 0.00195 0.00650 Eigenvalues --- 0.00980 0.01020 0.01325 0.01604 0.01637 Eigenvalues --- 0.02020 0.02130 0.02192 0.02303 0.02662 Eigenvalues --- 0.02855 0.02989 0.03040 0.03178 0.03389 Eigenvalues --- 0.03616 0.03918 0.04027 0.04123 0.04888 Eigenvalues --- 0.05142 0.05271 0.05973 0.07759 0.08311 Eigenvalues --- 0.08706 0.09083 0.10530 0.10728 0.11446 Eigenvalues --- 0.12228 0.14454 0.15200 0.16042 0.18374 Eigenvalues --- 0.24446 0.25623 0.26018 0.26479 0.28289 Eigenvalues --- 0.28664 0.31428 0.32292 0.32477 0.32793 Eigenvalues --- 0.33419 0.33752 0.35814 0.36139 0.36804 Eigenvalues --- 0.37651 0.41407 0.43304 0.47085 0.49718 Eigenvalues --- 0.80597 1.10698 1.11468 Eigenvectors required to have negative eigenvalues: R9 R6 D67 D62 D61 1 0.59899 0.59710 -0.13608 0.13275 0.12339 R3 D47 D68 D8 D6 1 -0.12123 -0.11338 -0.10766 -0.10018 0.09749 RFO step: Lambda0=1.236664187D-03 Lambda=-7.54855880D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.359 Iteration 1 RMS(Cart)= 0.04695119 RMS(Int)= 0.00146574 Iteration 2 RMS(Cart)= 0.00148425 RMS(Int)= 0.00049444 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00049444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66931 -0.00493 0.00000 0.00352 0.00347 2.67278 R2 2.66264 -0.00404 0.00000 -0.00477 -0.00488 2.65775 R3 2.68855 -0.00528 0.00000 -0.00110 -0.00147 2.68708 R4 2.07899 -0.00219 0.00000 -0.00186 -0.00186 2.07713 R5 2.82780 -0.00409 0.00000 0.00378 0.00377 2.83156 R6 4.29085 -0.02932 0.00000 -0.18822 -0.18814 4.10272 R7 2.07787 -0.00206 0.00000 -0.00509 -0.00509 2.07278 R8 2.82111 -0.00393 0.00000 -0.01122 -0.01114 2.80997 R9 4.47196 -0.02773 0.00000 0.12352 0.12318 4.59514 R10 2.30622 -0.00194 0.00000 0.00006 0.00006 2.30627 R11 2.30592 -0.00207 0.00000 -0.00023 -0.00023 2.30569 R12 2.65270 -0.00777 0.00000 -0.00442 -0.00389 2.64880 R13 2.82372 -0.00270 0.00000 -0.00727 -0.00686 2.81686 R14 2.07207 0.00527 0.00000 0.00254 0.00254 2.07461 R15 2.67403 -0.00744 0.00000 -0.00316 -0.00337 2.67067 R16 2.82994 0.00098 0.00000 -0.01242 -0.01268 2.81726 R17 2.07249 0.00595 0.00000 0.00467 0.00467 2.07716 R18 2.61039 0.01510 0.00000 0.01490 0.01521 2.62561 R19 2.07303 -0.00033 0.00000 -0.00007 -0.00007 2.07296 R20 2.08153 0.00058 0.00000 -0.00092 -0.00092 2.08061 R21 2.85248 0.01386 0.00000 0.00321 0.00334 2.85582 R22 2.10144 0.00152 0.00000 0.00333 0.00333 2.10476 R23 2.14462 0.00405 0.00000 0.00047 0.00047 2.14508 R24 2.16321 0.00203 0.00000 -0.00453 -0.00453 2.15869 R25 2.11164 0.00202 0.00000 -0.00105 -0.00105 2.11059 A1 1.88889 -0.00152 0.00000 -0.00078 -0.00090 1.88798 A2 2.05125 0.00392 0.00000 0.01490 0.01516 2.06642 A3 1.86355 -0.00068 0.00000 -0.00442 -0.00426 1.85929 A4 1.82557 0.00344 0.00000 0.02857 0.02842 1.85399 A5 2.03196 0.00395 0.00000 0.00793 0.00735 2.03931 A6 1.83808 -0.00786 0.00000 -0.03211 -0.03233 1.80575 A7 1.82897 -0.00399 0.00000 -0.01693 -0.01680 1.81216 A8 2.04888 0.00396 0.00000 0.02237 0.02174 2.07062 A9 1.86390 -0.00008 0.00000 0.00484 0.00468 1.86858 A10 1.87191 0.00346 0.00000 -0.02272 -0.02309 1.84882 A11 2.03595 0.00379 0.00000 0.01714 0.01649 2.05243 A12 1.81307 -0.00758 0.00000 -0.02159 -0.02101 1.79206 A13 1.80726 -0.00500 0.00000 -0.00978 -0.00978 1.79748 A14 1.90435 0.00101 0.00000 -0.00059 -0.00049 1.90386 A15 2.05351 -0.00700 0.00000 -0.01246 -0.01251 2.04100 A16 2.32527 0.00599 0.00000 0.01301 0.01295 2.33823 A17 1.90331 0.00121 0.00000 0.00086 0.00083 1.90413 A18 2.05880 -0.00710 0.00000 -0.00557 -0.00555 2.05324 A19 2.32106 0.00589 0.00000 0.00471 0.00472 2.32579 A20 1.73381 -0.00747 0.00000 -0.04431 -0.04380 1.69001 A21 1.73766 -0.00423 0.00000 -0.03978 -0.03931 1.69836 A22 1.87005 -0.00312 0.00000 0.00475 0.00494 1.87499 A23 2.03629 0.00442 0.00000 0.02007 0.01819 2.05448 A24 2.03916 0.00444 0.00000 0.02026 0.01935 2.05851 A25 1.98700 0.00128 0.00000 0.01350 0.01259 1.99959 A26 1.72982 -0.00528 0.00000 0.01360 0.01363 1.74345 A27 1.79661 -0.00478 0.00000 0.00781 0.00800 1.80461 A28 1.89473 -0.00300 0.00000 -0.03294 -0.03329 1.86143 A29 2.00723 0.00789 0.00000 0.00859 0.00796 2.01519 A30 2.00873 0.00078 0.00000 -0.00006 0.00026 2.00899 A31 1.98900 0.00141 0.00000 0.00101 0.00110 1.99010 A32 1.99698 0.00461 0.00000 0.01172 0.01229 2.00927 A33 2.16489 -0.00497 0.00000 -0.00947 -0.00997 2.15493 A34 2.11051 0.00121 0.00000 0.00209 0.00157 2.11209 A35 2.11567 -0.00462 0.00000 -0.00874 -0.00890 2.10677 A36 2.02944 0.00620 0.00000 0.01772 0.01763 2.04707 A37 2.11724 -0.00041 0.00000 -0.00371 -0.00380 2.11345 A38 1.99256 0.00053 0.00000 -0.00649 -0.00616 1.98639 A39 2.03609 -0.01277 0.00000 -0.01937 -0.01937 2.01672 A40 1.70163 0.01509 0.00000 0.02729 0.02697 1.72860 A41 1.97480 0.00460 0.00000 0.00256 0.00198 1.97678 A42 1.85881 -0.00334 0.00000 0.00283 0.00279 1.86160 A43 1.86369 -0.00204 0.00000 0.00016 0.00041 1.86410 A44 1.96568 -0.00240 0.00000 0.01484 0.01497 1.98065 A45 1.51860 0.02179 0.00000 0.07127 0.07361 1.59222 A46 2.13716 -0.01919 0.00000 -0.06824 -0.06963 2.06753 A47 1.67123 0.03221 0.00000 0.06027 0.06096 1.73219 A48 1.75057 -0.00730 0.00000 -0.00801 -0.00513 1.74544 A49 3.63691 0.02981 0.00000 0.07511 0.07593 3.71284 A50 2.66153 -0.02394 0.00000 -0.07851 -0.07776 2.58377 D1 0.03282 0.00147 0.00000 0.00672 0.00685 0.03967 D2 -3.09919 0.00143 0.00000 0.01029 0.01037 -3.08882 D3 -0.03833 -0.00131 0.00000 -0.00189 -0.00196 -0.04029 D4 3.09759 -0.00135 0.00000 -0.00228 -0.00240 3.09519 D5 -0.01277 -0.00016 0.00000 -0.02157 -0.02196 -0.03473 D6 2.31139 0.00879 0.00000 0.02807 0.02804 2.33943 D7 -2.04348 0.00460 0.00000 0.00916 0.00902 -2.03446 D8 -2.33296 -0.00870 0.00000 -0.04198 -0.04225 -2.37521 D9 -0.00880 0.00026 0.00000 0.00766 0.00776 -0.00105 D10 1.91952 -0.00394 0.00000 -0.01124 -0.01127 1.90825 D11 2.01753 -0.00542 0.00000 -0.03337 -0.03370 1.98383 D12 -1.94150 0.00353 0.00000 0.01627 0.01630 -1.92520 D13 -0.01317 -0.00066 0.00000 -0.00264 -0.00272 -0.01590 D14 0.02926 0.00066 0.00000 -0.00382 -0.00381 0.02544 D15 -3.10549 0.00076 0.00000 -0.00330 -0.00322 -3.10871 D16 -2.30138 -0.00778 0.00000 -0.02782 -0.02808 -2.32946 D17 0.84706 -0.00767 0.00000 -0.02730 -0.02749 0.81957 D18 1.95959 0.00255 0.00000 0.01920 0.01914 1.97872 D19 -1.17516 0.00266 0.00000 0.01972 0.01973 -1.15543 D20 -0.97052 -0.00283 0.00000 -0.01104 -0.01091 -0.98144 D21 1.09650 0.00232 0.00000 0.00528 0.00511 1.10161 D22 -3.07291 -0.00001 0.00000 -0.00492 -0.00492 -3.07783 D23 1.20253 -0.00052 0.00000 0.00455 0.00429 1.20682 D24 -3.01364 0.00463 0.00000 0.02088 0.02032 -2.99332 D25 -0.89986 0.00231 0.00000 0.01067 0.01028 -0.88958 D26 -2.92810 -0.00188 0.00000 -0.01075 -0.01047 -2.93857 D27 -0.86108 0.00327 0.00000 0.00558 0.00556 -0.85552 D28 1.25270 0.00095 0.00000 -0.00463 -0.00448 1.24822 D29 -0.01430 -0.00108 0.00000 -0.00908 -0.00923 -0.02353 D30 3.11565 -0.00114 0.00000 -0.01364 -0.01382 3.10183 D31 2.31685 0.00790 0.00000 0.04301 0.04307 2.35992 D32 -0.83639 0.00784 0.00000 0.03846 0.03849 -0.79791 D33 -1.98724 -0.00276 0.00000 0.01857 0.01883 -1.96841 D34 1.14271 -0.00282 0.00000 0.01402 0.01424 1.15695 D35 1.03201 0.00030 0.00000 -0.00237 -0.00187 1.03014 D36 -1.04974 -0.00103 0.00000 0.00039 -0.00022 -1.04996 D37 -3.12236 0.00056 0.00000 0.00140 0.00139 -3.12097 D38 -1.14895 -0.00195 0.00000 -0.00481 -0.00440 -1.15335 D39 3.05249 -0.00327 0.00000 -0.00204 -0.00275 3.04974 D40 0.97987 -0.00169 0.00000 -0.00104 -0.00114 0.97873 D41 2.99913 -0.00062 0.00000 -0.01013 -0.00953 2.98961 D42 0.91739 -0.00195 0.00000 -0.00736 -0.00788 0.90951 D43 -1.15523 -0.00036 0.00000 -0.00636 -0.00627 -1.16150 D44 -1.07717 0.00022 0.00000 0.02721 0.02699 -1.05017 D45 2.22099 -0.00606 0.00000 -0.00436 -0.00447 2.21652 D46 0.76804 -0.00755 0.00000 -0.03791 -0.03825 0.72979 D47 -2.21698 -0.01383 0.00000 -0.06948 -0.06972 -2.28670 D48 -3.07924 0.00684 0.00000 0.04118 0.04128 -3.03796 D49 0.21892 0.00056 0.00000 0.00961 0.00981 0.22873 D50 1.14753 -0.00213 0.00000 -0.02174 -0.02166 1.12587 D51 -1.20905 0.00444 0.00000 0.00374 0.00344 -1.20561 D52 3.10062 0.00232 0.00000 -0.00595 -0.00596 3.09466 D53 -0.69539 0.00756 0.00000 0.04606 0.04624 -0.64915 D54 -3.05197 0.01414 0.00000 0.07154 0.07134 -2.98063 D55 1.25770 0.01201 0.00000 0.06185 0.06194 1.31964 D56 3.13128 -0.00761 0.00000 -0.03328 -0.03326 3.09803 D57 0.77470 -0.00103 0.00000 -0.00780 -0.00815 0.76655 D58 -1.19881 -0.00316 0.00000 -0.01749 -0.01756 -1.21637 D59 1.24529 -0.00026 0.00000 0.03749 0.03758 1.28287 D60 -2.11150 0.00569 0.00000 0.06399 0.06419 -2.04731 D61 -0.65654 0.00554 0.00000 0.01821 0.01795 -0.63859 D62 2.26986 0.01148 0.00000 0.04471 0.04456 2.31441 D63 -3.02144 -0.00661 0.00000 0.00686 0.00666 -3.01477 D64 -0.09504 -0.00067 0.00000 0.03336 0.03327 -0.06177 D65 -1.19135 0.00010 0.00000 -0.02948 -0.02935 -1.22070 D66 2.92627 0.01164 0.00000 0.00935 0.00798 2.93425 D67 0.66996 -0.00572 0.00000 -0.00601 -0.00571 0.66425 D68 -1.49561 0.00581 0.00000 0.03282 0.03162 -1.46399 D69 3.04363 0.00597 0.00000 0.00468 0.00503 3.04866 D70 0.87806 0.01751 0.00000 0.04351 0.04236 0.92042 D71 -0.07826 0.00066 0.00000 0.01033 0.01004 -0.06823 D72 -2.99383 -0.00635 0.00000 -0.02009 -0.02018 -3.01401 D73 2.91213 0.00610 0.00000 0.03963 0.03949 2.95162 D74 -0.00344 -0.00091 0.00000 0.00922 0.00927 0.00583 D75 -0.03276 0.00109 0.00000 -0.02070 -0.02068 -0.05344 D76 1.73738 0.01721 0.00000 0.04561 0.04514 1.78252 D77 -2.69429 0.02503 0.00000 0.05780 0.05708 -2.63721 D78 2.35148 -0.01305 0.00000 -0.05504 -0.05476 2.29672 D79 -2.16156 0.00307 0.00000 0.01127 0.01106 -2.15050 D80 -0.31005 0.01089 0.00000 0.02347 0.02300 -0.28705 D81 -1.88949 -0.01512 0.00000 -0.05165 -0.05139 -1.94088 D82 -0.11936 0.00100 0.00000 0.01466 0.01443 -0.10493 D83 1.73216 0.00882 0.00000 0.02686 0.02637 1.75853 Item Value Threshold Converged? Maximum Force 0.032213 0.000450 NO RMS Force 0.008269 0.000300 NO Maximum Displacement 0.264246 0.001800 NO RMS Displacement 0.047131 0.001200 NO Predicted change in Energy=-2.539523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.045463 0.071814 -0.324192 2 6 0 0.388359 2.334840 -0.546017 3 6 0 -0.788113 1.537924 -0.598520 4 1 0 0.518771 3.124671 -1.299234 5 1 0 -1.539252 1.759405 -1.366542 6 6 0 -0.363391 0.121911 -0.438510 7 8 0 -0.961359 -0.940125 -0.375587 8 6 0 1.534874 1.390068 -0.350813 9 8 0 2.736505 1.550668 -0.213051 10 6 0 -1.989705 1.984881 1.467704 11 6 0 0.295203 3.431505 1.325392 12 6 0 -2.139285 3.365623 1.278222 13 6 0 -0.951523 4.077769 1.166287 14 1 0 -3.105258 3.882584 1.332775 15 1 0 -0.949237 5.178334 1.135002 16 6 0 -0.928084 1.525165 2.407685 17 6 0 0.332834 2.356692 2.357832 18 1 0 -0.732072 0.428766 2.411853 19 1 0 -1.441154 1.770563 3.390056 20 1 0 0.512174 3.123719 3.185129 21 1 0 1.074640 1.575714 2.653144 22 1 0 1.167947 4.099509 1.342803 23 1 0 -2.894985 1.363844 1.462566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366913 0.000000 3 C 2.363627 1.421941 0.000000 4 H 3.247776 1.099171 2.171799 0.000000 5 H 3.258099 2.172572 1.096869 2.470615 0.000000 6 C 1.414372 2.339603 1.486972 3.245863 2.219298 7 O 2.248109 3.546291 2.494081 4.423400 2.933158 8 C 1.406423 1.498397 2.340830 2.222794 3.258583 9 O 2.249219 2.497916 3.545657 2.928416 4.433533 10 C 4.010356 3.135719 2.431641 3.904807 2.878663 11 C 3.817269 2.171065 2.908721 2.651941 3.661646 12 C 4.853816 3.283192 2.947594 3.710337 3.151944 13 C 4.717749 2.786588 3.097105 3.024724 3.483599 14 H 5.873329 4.258019 3.820536 4.542630 3.774463 15 H 5.673149 3.563769 4.035300 3.506863 4.277256 16 C 3.670186 3.333609 3.009489 4.288713 3.830559 17 C 3.594685 2.904462 3.266025 3.741456 4.210988 18 H 3.282223 3.692896 3.208695 4.754438 4.086369 19 H 4.781700 4.377008 4.048374 5.259692 4.757623 20 H 4.681224 3.815641 4.303661 4.484368 5.175656 21 H 3.335731 3.358852 3.747612 4.281303 4.798339 22 H 4.360757 2.699899 3.762529 2.890000 4.488381 23 H 4.515415 3.969583 2.952506 4.730939 3.162014 6 7 8 9 10 6 C 0.000000 7 O 1.220428 0.000000 8 C 2.284584 3.414907 0.000000 9 O 3.420751 4.461464 1.220118 0.000000 10 C 3.122371 3.607059 4.010419 5.034932 0.000000 11 C 3.807691 4.856276 2.917861 3.444461 2.708095 12 C 4.077086 4.760468 4.478394 5.412142 1.401687 13 C 4.309302 5.249450 3.963268 4.678714 2.355601 14 H 4.979753 5.547371 5.529730 6.477160 2.205435 15 H 5.327905 6.302187 4.767537 5.344333 3.375116 16 C 3.223170 3.718247 3.700502 4.505343 1.490618 17 C 3.646711 4.473870 3.117052 3.610643 2.514907 18 H 2.890442 3.113881 3.700738 4.492194 2.212364 19 H 4.305525 4.664558 4.795375 5.521193 2.010542 20 H 4.786254 5.600430 4.068703 4.355429 3.241281 21 H 3.706724 4.432600 3.044674 3.313231 3.311026 22 H 4.619454 5.734519 3.216215 3.373077 3.802370 23 H 3.400802 3.525052 4.786719 5.878459 1.097836 11 12 13 14 15 11 C 0.000000 12 C 2.435836 0.000000 13 C 1.413257 1.389410 0.000000 14 H 3.430256 1.096963 2.168960 0.000000 15 H 2.153204 2.173166 1.101012 2.523194 0.000000 16 C 2.510362 2.475879 2.838556 3.384219 3.868567 17 C 1.490829 2.880082 2.455902 3.898661 3.331768 18 H 3.354420 3.448260 3.861971 4.327272 4.922998 19 H 3.168044 2.737050 3.241618 3.385599 4.115842 20 H 1.897480 3.274912 2.669896 4.134357 3.249644 21 H 2.411309 3.927276 3.546316 4.953440 4.402238 22 H 1.099188 3.388295 2.126918 4.278718 2.385269 23 H 3.804121 2.147599 3.351151 2.530832 4.294598 16 17 18 19 20 16 C 0.000000 17 C 1.511237 0.000000 18 H 1.113791 2.203144 0.000000 19 H 1.135128 2.134495 1.805575 0.000000 20 H 2.287823 1.142328 3.067389 2.385061 0.000000 21 H 2.018343 1.116876 2.153583 2.628730 1.730807 22 H 3.486339 2.182912 4.269343 4.052486 2.185490 23 H 2.188144 3.493718 2.540416 2.448318 4.203941 21 22 23 21 H 0.000000 22 H 2.845214 0.000000 23 H 4.149733 4.899553 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 8 0 -2.221651 0.082421 0.310798 2 6 0 -0.478130 -0.721232 -1.073600 3 6 0 -0.428927 0.699602 -1.100571 4 1 0 -0.413678 -1.264709 -2.026833 5 1 0 -0.295318 1.202758 -2.066027 6 6 0 -1.515725 1.190721 -0.212451 7 8 0 -1.884358 2.298697 0.142431 8 6 0 -1.605411 -1.091465 -0.158526 9 8 0 -2.049764 -2.158813 0.231356 10 6 0 1.587398 1.320623 0.108413 11 6 0 1.294928 -1.369393 -0.001370 12 6 0 2.491865 0.630191 -0.710103 13 6 0 2.293032 -0.743058 -0.781619 14 1 0 3.370031 1.098901 -1.171040 15 1 0 3.014026 -1.395842 -1.297630 16 6 0 1.223248 0.702106 1.414848 17 6 0 1.099292 -0.803174 1.363801 18 1 0 0.387599 1.193940 1.962864 19 1 0 2.173698 0.931032 1.991695 20 1 0 1.957857 -1.434369 1.775350 21 1 0 0.345302 -0.948772 2.174796 22 1 0 1.298617 -2.468095 -0.033843 23 1 0 1.638637 2.417190 0.121051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214157 0.7907274 0.6203628 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 462.0388389242 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) = 0.150037416780E-01 A.U. after 13 cycles Convg = 0.9051D-08 -V/T = 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000007530 -0.000403306 0.001329108 2 6 -0.009502761 -0.005435104 0.000986121 3 6 0.008156475 0.003639334 -0.001555896 4 1 0.002340703 0.010251507 0.013154480 5 1 -0.011936161 0.001238213 0.014050577 6 6 -0.004864279 0.006550044 0.010081862 7 8 0.004250461 -0.001179937 -0.001159416 8 6 -0.004834153 0.006511031 0.009085200 9 8 -0.000417076 -0.004347150 -0.001537121 10 6 -0.003555616 0.000456494 -0.008051451 11 6 -0.001525580 -0.010983892 -0.018332942 12 6 0.015461493 -0.011305888 0.002437316 13 6 0.011579254 0.006614395 0.013202824 14 1 -0.002331972 -0.003726872 -0.012309563 15 1 -0.001958565 -0.000061245 -0.012000974 16 6 -0.018782457 0.019884024 0.007095465 17 6 -0.004991464 0.005021506 0.015650722 18 1 0.000617235 -0.000946849 -0.007886592 19 1 0.003377458 -0.007166794 0.006450214 20 1 -0.012503814 -0.012735981 0.016750333 21 1 0.022558477 0.008314233 -0.026658488 22 1 0.008776441 -0.003807934 -0.011946247 23 1 0.000093432 -0.006379826 -0.008835532 ------------------------------------------------------------------- Cartesian Forces: Max 0.026658488 RMS 0.009533622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026184247 RMS 0.006814777 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. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06235 -0.00100 0.00055 0.00196 0.00648 Eigenvalues --- 0.00979 0.01029 0.01322 0.01599 0.01671 Eigenvalues --- 0.02016 0.02136 0.02269 0.02297 0.02693 Eigenvalues --- 0.02850 0.03007 0.03078 0.03178 0.03365 Eigenvalues --- 0.03627 0.03947 0.04020 0.04515 0.04952 Eigenvalues --- 0.05115 0.05255 0.05899 0.07721 0.08266 Eigenvalues --- 0.08686 0.09041 0.10505 0.10701 0.11420 Eigenvalues --- 0.12215 0.14366 0.15192 0.16007 0.18344 Eigenvalues --- 0.24475 0.25633 0.26002 0.26505 0.28285 Eigenvalues --- 0.28648 0.31426 0.32289 0.32465 0.32802 Eigenvalues --- 0.33416 0.33751 0.35810 0.36148 0.36804 Eigenvalues --- 0.37643 0.41421 0.43294 0.47071 0.49662 Eigenvalues --- 0.80741 1.10698 1.11468 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D62 R3 1 0.65727 0.54865 -0.14093 0.12588 -0.12564 D68 D61 D47 D6 D8 1 -0.12265 0.12080 -0.10067 0.09437 -0.09396 RFO step: Lambda0=2.600659818D-03 Lambda=-5.93514231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.04916940 RMS(Int)= 0.00222223 Iteration 2 RMS(Cart)= 0.00223100 RMS(Int)= 0.00059689 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00059685 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67278 -0.00329 0.00000 -0.00413 -0.00429 2.66849 R2 2.65775 -0.00304 0.00000 0.00356 0.00351 2.66127 R3 2.68708 -0.00490 0.00000 -0.01567 -0.01613 2.67095 R4 2.07713 -0.00137 0.00000 -0.00367 -0.00367 2.07346 R5 2.83156 -0.00292 0.00000 -0.00549 -0.00537 2.82619 R6 4.10272 -0.02514 0.00000 0.10256 0.10261 4.20533 R7 2.07278 -0.00141 0.00000 -0.00067 -0.00067 2.07211 R8 2.80997 -0.00299 0.00000 0.00558 0.00553 2.81550 R9 4.59514 -0.02583 0.00000 -0.18095 -0.18133 4.41380 R10 2.30627 -0.00112 0.00000 -0.00086 -0.00086 2.30541 R11 2.30569 -0.00116 0.00000 -0.00067 -0.00067 2.30502 R12 2.64880 -0.00892 0.00000 -0.01193 -0.01169 2.63712 R13 2.81686 -0.00190 0.00000 0.00746 0.00719 2.82405 R14 2.07461 0.00357 0.00000 0.00371 0.00371 2.07832 R15 2.67067 -0.00486 0.00000 -0.02612 -0.02584 2.64483 R16 2.81726 0.00291 0.00000 -0.01147 -0.01117 2.80609 R17 2.07716 0.00446 0.00000 0.00146 0.00146 2.07862 R18 2.62561 0.00687 0.00000 0.01590 0.01642 2.64203 R19 2.07296 -0.00032 0.00000 0.00044 0.00044 2.07340 R20 2.08061 0.00028 0.00000 -0.00083 -0.00083 2.07978 R21 2.85582 0.00938 0.00000 -0.00205 -0.00199 2.85383 R22 2.10476 0.00101 0.00000 0.00209 0.00209 2.10685 R23 2.14508 0.00251 0.00000 -0.00428 -0.00428 2.14080 R24 2.15869 0.00162 0.00000 0.00060 0.00060 2.15929 R25 2.11059 0.00212 0.00000 -0.00144 -0.00144 2.10915 A1 1.88798 -0.00124 0.00000 -0.00100 -0.00120 1.88679 A2 2.06642 0.00326 0.00000 0.02359 0.02300 2.08942 A3 1.85929 -0.00024 0.00000 0.00437 0.00406 1.86335 A4 1.85399 0.00255 0.00000 -0.01901 -0.01904 1.83495 A5 2.03931 0.00304 0.00000 0.01599 0.01531 2.05462 A6 1.80575 -0.00653 0.00000 -0.02797 -0.02761 1.77814 A7 1.81216 -0.00330 0.00000 -0.00706 -0.00698 1.80518 A8 2.07062 0.00328 0.00000 0.01304 0.01329 2.08391 A9 1.86858 0.00007 0.00000 0.00067 0.00096 1.86955 A10 1.84882 0.00287 0.00000 0.03311 0.03290 1.88172 A11 2.05243 0.00307 0.00000 0.00650 0.00570 2.05813 A12 1.79206 -0.00670 0.00000 -0.03530 -0.03539 1.75667 A13 1.79748 -0.00423 0.00000 -0.02208 -0.02217 1.77530 A14 1.90386 0.00063 0.00000 -0.00265 -0.00277 1.90109 A15 2.04100 -0.00511 0.00000 -0.00148 -0.00142 2.03957 A16 2.33823 0.00448 0.00000 0.00416 0.00422 2.34245 A17 1.90413 0.00072 0.00000 -0.00221 -0.00207 1.90206 A18 2.05324 -0.00514 0.00000 -0.00798 -0.00805 2.04520 A19 2.32579 0.00442 0.00000 0.01018 0.01012 2.33591 A20 1.69001 -0.00612 0.00000 -0.00347 -0.00347 1.68654 A21 1.69836 -0.00272 0.00000 0.02022 0.02076 1.71911 A22 1.87499 -0.00311 0.00000 -0.03020 -0.03054 1.84445 A23 2.05448 0.00342 0.00000 0.00906 0.00820 2.06268 A24 2.05851 0.00339 0.00000 0.00397 0.00409 2.06260 A25 1.99959 0.00052 0.00000 -0.00407 -0.00370 1.99589 A26 1.74345 -0.00474 0.00000 -0.03964 -0.03925 1.70420 A27 1.80461 -0.00366 0.00000 -0.05309 -0.05236 1.75225 A28 1.86143 -0.00286 0.00000 0.01469 0.01451 1.87595 A29 2.01519 0.00574 0.00000 0.02777 0.02561 2.04081 A30 2.00899 0.00170 0.00000 0.02225 0.02192 2.03091 A31 1.99010 0.00103 0.00000 0.00809 0.00713 1.99724 A32 2.00927 0.00506 0.00000 0.01366 0.01370 2.02297 A33 2.15493 -0.00459 0.00000 -0.00640 -0.00648 2.14845 A34 2.11209 0.00014 0.00000 -0.00571 -0.00577 2.10631 A35 2.10677 -0.00382 0.00000 -0.01158 -0.01151 2.09526 A36 2.04707 0.00511 0.00000 0.01925 0.01915 2.06622 A37 2.11345 -0.00029 0.00000 -0.00436 -0.00445 2.10900 A38 1.98639 0.00047 0.00000 -0.01813 -0.01873 1.96767 A39 2.01672 -0.01000 0.00000 -0.01907 -0.01851 1.99821 A40 1.72860 0.01215 0.00000 0.03639 0.03616 1.76476 A41 1.97678 0.00300 0.00000 0.01109 0.01086 1.98765 A42 1.86160 -0.00257 0.00000 0.00268 0.00279 1.86439 A43 1.86410 -0.00143 0.00000 -0.00667 -0.00654 1.85756 A44 1.98065 -0.00284 0.00000 0.02237 0.02254 2.00319 A45 1.59222 0.01849 0.00000 0.06017 0.06281 1.65503 A46 2.06753 -0.01532 0.00000 -0.08475 -0.08592 1.98161 A47 1.73219 0.02618 0.00000 0.06924 0.07006 1.80225 A48 1.74544 -0.00319 0.00000 0.00553 0.00947 1.75491 A49 3.71284 0.02334 0.00000 0.09160 0.09260 3.80544 A50 2.58377 -0.01990 0.00000 -0.06276 -0.06198 2.52179 D1 0.03967 0.00121 0.00000 0.01657 0.01662 0.05629 D2 -3.08882 0.00119 0.00000 0.01456 0.01471 -3.07411 D3 -0.04029 -0.00103 0.00000 -0.01867 -0.01876 -0.05905 D4 3.09519 -0.00118 0.00000 -0.01922 -0.01927 3.07592 D5 -0.03473 -0.00048 0.00000 0.02313 0.02347 -0.01127 D6 2.33943 0.00758 0.00000 0.04689 0.04714 2.38657 D7 -2.03446 0.00408 0.00000 0.03645 0.03665 -1.99781 D8 -2.37521 -0.00777 0.00000 -0.02708 -0.02703 -2.40224 D9 -0.00105 0.00029 0.00000 -0.00332 -0.00336 -0.00440 D10 1.90825 -0.00320 0.00000 -0.01375 -0.01384 1.89441 D11 1.98383 -0.00504 0.00000 -0.01292 -0.01288 1.97095 D12 -1.92520 0.00303 0.00000 0.01085 0.01079 -1.91440 D13 -0.01590 -0.00047 0.00000 0.00041 0.00031 -0.01559 D14 0.02544 0.00046 0.00000 0.01362 0.01371 0.03915 D15 -3.10871 0.00069 0.00000 0.01439 0.01444 -3.09427 D16 -2.32946 -0.00684 0.00000 -0.03983 -0.03984 -2.36930 D17 0.81957 -0.00662 0.00000 -0.03906 -0.03911 0.78047 D18 1.97872 0.00182 0.00000 -0.00879 -0.00879 1.96993 D19 -1.15543 0.00204 0.00000 -0.00802 -0.00806 -1.16349 D20 -0.98144 -0.00134 0.00000 -0.00721 -0.00801 -0.98945 D21 1.10161 0.00188 0.00000 -0.00964 -0.00909 1.09252 D22 -3.07783 -0.00003 0.00000 -0.01968 -0.01994 -3.09777 D23 1.20682 0.00027 0.00000 -0.00419 -0.00474 1.20208 D24 -2.99332 0.00348 0.00000 -0.00662 -0.00581 -2.99913 D25 -0.88958 0.00157 0.00000 -0.01667 -0.01666 -0.90624 D26 -2.93857 -0.00068 0.00000 -0.00183 -0.00256 -2.94113 D27 -0.85552 0.00254 0.00000 -0.00426 -0.00364 -0.85916 D28 1.24822 0.00062 0.00000 -0.01430 -0.01449 1.23374 D29 -0.02353 -0.00096 0.00000 -0.00802 -0.00806 -0.03159 D30 3.10183 -0.00103 0.00000 -0.00560 -0.00576 3.09607 D31 2.35992 0.00714 0.00000 0.01883 0.01912 2.37904 D32 -0.79791 0.00706 0.00000 0.02125 0.02142 -0.77649 D33 -1.96841 -0.00239 0.00000 -0.03570 -0.03549 -2.00390 D34 1.15695 -0.00247 0.00000 -0.03329 -0.03319 1.12376 D35 1.03014 0.00017 0.00000 0.00316 0.00275 1.03289 D36 -1.04996 -0.00147 0.00000 -0.00965 -0.00937 -1.05934 D37 -3.12097 0.00012 0.00000 -0.00424 -0.00417 -3.12514 D38 -1.15335 -0.00156 0.00000 -0.00959 -0.00954 -1.16289 D39 3.04974 -0.00320 0.00000 -0.02241 -0.02166 3.02808 D40 0.97873 -0.00161 0.00000 -0.01700 -0.01645 0.96227 D41 2.98961 -0.00040 0.00000 0.00712 0.00645 2.99605 D42 0.90951 -0.00204 0.00000 -0.00569 -0.00568 0.90383 D43 -1.16150 -0.00046 0.00000 -0.00028 -0.00047 -1.16197 D44 -1.05017 -0.00036 0.00000 -0.03808 -0.03835 -1.08853 D45 2.21652 -0.00597 0.00000 -0.05171 -0.05196 2.16456 D46 0.72979 -0.00615 0.00000 -0.01459 -0.01434 0.71545 D47 -2.28670 -0.01176 0.00000 -0.02821 -0.02794 -2.31465 D48 -3.03796 0.00597 0.00000 -0.00141 -0.00137 -3.03934 D49 0.22873 0.00036 0.00000 -0.01503 -0.01498 0.21375 D50 1.12587 -0.00144 0.00000 -0.00511 -0.00442 1.12145 D51 -1.20561 0.00408 0.00000 0.01773 0.01760 -1.18800 D52 3.09466 0.00240 0.00000 0.01133 0.01141 3.10607 D53 -0.64915 0.00634 0.00000 -0.01467 -0.01435 -0.66350 D54 -2.98063 0.01186 0.00000 0.00818 0.00767 -2.97296 D55 1.31964 0.01018 0.00000 0.00178 0.00147 1.32111 D56 3.09803 -0.00634 0.00000 -0.03003 -0.02937 3.06866 D57 0.76655 -0.00082 0.00000 -0.00719 -0.00735 0.75920 D58 -1.21637 -0.00250 0.00000 -0.01359 -0.01354 -1.22991 D59 1.28287 -0.00074 0.00000 -0.02938 -0.02965 1.25322 D60 -2.04731 0.00517 0.00000 -0.01034 -0.01024 -2.05755 D61 -0.63859 0.00417 0.00000 0.04507 0.04513 -0.59346 D62 2.31441 0.01008 0.00000 0.06411 0.06454 2.37896 D63 -3.01477 -0.00622 0.00000 -0.02666 -0.02761 -3.04238 D64 -0.06177 -0.00031 0.00000 -0.00762 -0.00820 -0.06997 D65 -1.22070 0.00032 0.00000 -0.00391 -0.00402 -1.22472 D66 2.93425 0.00876 0.00000 0.05362 0.05235 2.98660 D67 0.66425 -0.00506 0.00000 -0.07009 -0.07078 0.59347 D68 -1.46399 0.00337 0.00000 -0.01257 -0.01441 -1.47840 D69 3.04866 0.00547 0.00000 0.00691 0.00683 3.05549 D70 0.92042 0.01390 0.00000 0.06444 0.06319 0.98361 D71 -0.06823 0.00085 0.00000 0.00179 0.00190 -0.06633 D72 -3.01401 -0.00585 0.00000 -0.02049 -0.02052 -3.03454 D73 2.95162 0.00593 0.00000 0.01494 0.01505 2.96666 D74 0.00583 -0.00077 0.00000 -0.00734 -0.00737 -0.00154 D75 -0.05344 0.00090 0.00000 0.06139 0.06090 0.00746 D76 1.78252 0.01358 0.00000 0.10327 0.10264 1.88515 D77 -2.63721 0.02080 0.00000 0.12416 0.12288 -2.51433 D78 2.29672 -0.01056 0.00000 0.02534 0.02537 2.32210 D79 -2.15050 0.00212 0.00000 0.06721 0.06711 -2.08339 D80 -0.28705 0.00934 0.00000 0.08810 0.08736 -0.19969 D81 -1.94088 -0.01228 0.00000 0.02507 0.02525 -1.91563 D82 -0.10493 0.00040 0.00000 0.06695 0.06699 -0.03793 D83 1.75853 0.00762 0.00000 0.08784 0.08724 1.84576 Item Value Threshold Converged? Maximum Force 0.026184 0.000450 NO RMS Force 0.006815 0.000300 NO Maximum Displacement 0.256616 0.001800 NO RMS Displacement 0.049220 0.001200 NO Predicted change in Energy=-2.163101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.018900 0.076188 -0.293502 2 6 0 0.376076 2.337316 -0.546536 3 6 0 -0.802147 1.556707 -0.558767 4 1 0 0.503085 3.141898 -1.281671 5 1 0 -1.582675 1.771781 -1.298269 6 6 0 -0.389673 0.137218 -0.372461 7 8 0 -0.993776 -0.917542 -0.268193 8 6 0 1.517561 1.392207 -0.345371 9 8 0 2.721993 1.537100 -0.218175 10 6 0 -1.959545 1.978712 1.425612 11 6 0 0.301384 3.472093 1.366299 12 6 0 -2.115398 3.351954 1.232362 13 6 0 -0.934411 4.097112 1.163824 14 1 0 -3.092599 3.850830 1.239010 15 1 0 -0.962918 5.196179 1.113882 16 6 0 -0.917646 1.515680 2.391708 17 6 0 0.337544 2.353983 2.342776 18 1 0 -0.727746 0.417197 2.375299 19 1 0 -1.422564 1.738829 3.380970 20 1 0 0.472060 3.027916 3.255662 21 1 0 1.150004 1.608901 2.517349 22 1 0 1.182539 4.129858 1.394956 23 1 0 -2.856696 1.343727 1.387221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364307 0.000000 3 C 2.361888 1.413404 0.000000 4 H 3.262073 1.097227 2.176936 0.000000 5 H 3.263861 2.172934 1.096514 2.495574 0.000000 6 C 1.412104 2.336044 1.489897 3.263707 2.225348 7 O 2.244772 3.542325 2.498612 4.443735 2.939442 8 C 1.408282 1.495555 2.335304 2.228730 3.265511 9 O 2.245098 2.500298 3.540615 2.937678 4.444306 10 C 3.930151 3.077839 2.335684 3.840174 2.757604 11 C 3.847329 2.225362 2.931274 2.676091 3.679764 12 C 4.783589 3.225122 2.855816 3.636061 3.030648 13 C 4.701814 2.782012 3.072210 2.993205 3.448088 14 H 5.787999 4.184568 3.706909 4.448074 3.611107 15 H 5.667683 3.566930 4.008660 3.479642 4.234273 16 C 3.610083 3.313922 2.953020 4.261077 3.758162 17 C 3.550008 2.889617 3.217685 3.712792 4.157332 18 H 3.207733 3.666387 3.148454 4.723597 4.007605 19 H 4.714538 4.361032 3.992445 5.236120 4.682094 20 H 4.648473 3.865599 4.282281 4.538871 5.151515 21 H 3.204260 3.242984 3.643640 4.147426 4.696063 22 H 4.394304 2.762785 3.791717 2.932927 4.523317 23 H 4.410411 3.895826 2.837852 4.652369 3.003035 6 7 8 9 10 6 C 0.000000 7 O 1.219971 0.000000 8 C 2.283259 3.412874 0.000000 9 O 3.415544 4.453618 1.219766 0.000000 10 C 3.014741 3.491414 3.945965 4.981352 0.000000 11 C 3.823904 4.859825 2.955474 3.480533 2.710259 12 C 3.985989 4.662435 4.419077 5.366387 1.395503 13 C 4.282251 5.215453 3.950487 4.672566 2.367922 14 H 4.867603 5.423476 5.459731 6.425436 2.196237 15 H 5.303858 6.268067 4.769947 5.361138 3.382682 16 C 3.133615 3.605751 3.665662 4.478719 1.494421 17 C 3.579861 4.392317 3.089269 3.593239 2.501726 18 H 2.782600 2.973273 3.659793 4.458810 2.203988 19 H 4.209545 4.533934 4.759212 5.492896 2.041891 20 H 4.718262 5.489342 4.090972 4.399123 3.219102 21 H 3.589911 4.328736 2.894342 3.155852 3.316315 22 H 4.640774 5.742705 3.261243 3.419723 3.808026 23 H 3.261648 3.365146 4.705141 5.808311 1.099800 11 12 13 14 15 11 C 0.000000 12 C 2.423470 0.000000 13 C 1.399583 1.398102 0.000000 14 H 3.417421 1.097198 2.173496 0.000000 15 H 2.152822 2.177938 1.100570 2.522135 0.000000 16 C 2.522905 2.480039 2.858631 3.392943 3.896275 17 C 1.484919 2.871566 2.458921 3.901888 3.358490 18 H 3.377806 3.441610 3.879710 4.321287 4.948246 19 H 3.167823 2.774655 3.273458 3.440576 4.159836 20 H 1.948362 3.300559 2.738088 4.177424 3.368642 21 H 2.348735 3.918198 3.516818 4.965891 4.393486 22 H 1.099959 3.392339 2.129782 4.287072 2.412267 23 H 3.808392 2.146271 3.365445 2.522535 4.301453 16 17 18 19 20 16 C 0.000000 17 C 1.510181 0.000000 18 H 1.114897 2.210665 0.000000 19 H 1.132863 2.134068 1.800238 0.000000 20 H 2.228129 1.142647 3.005067 2.295006 0.000000 21 H 2.073560 1.116116 2.228515 2.716768 1.737331 22 H 3.498316 2.183142 4.288835 4.055593 2.276243 23 H 2.190543 3.483802 2.523328 2.487544 4.172312 21 22 23 21 H 0.000000 22 H 2.759718 0.000000 23 H 4.171469 4.906935 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 8 0 -2.205796 0.087332 0.282522 2 6 0 -0.458063 -0.732456 -1.082514 3 6 0 -0.386299 0.678986 -1.102357 4 1 0 -0.352410 -1.295615 -2.018247 5 1 0 -0.214736 1.195902 -2.054044 6 6 0 -1.474001 1.185829 -0.219290 7 8 0 -1.827414 2.295626 0.143726 8 6 0 -1.592300 -1.093976 -0.177254 9 8 0 -2.052746 -2.151648 0.219167 10 6 0 1.522686 1.314173 0.084122 11 6 0 1.339302 -1.389697 0.053159 12 6 0 2.442105 0.628543 -0.710867 13 6 0 2.303165 -0.762234 -0.744393 14 1 0 3.293193 1.118156 -1.200533 15 1 0 3.042946 -1.390756 -1.262986 16 6 0 1.162689 0.729105 1.411296 17 6 0 1.058955 -0.777107 1.376459 18 1 0 0.305466 1.228979 1.919518 19 1 0 2.085698 0.980210 2.018238 20 1 0 1.918869 -1.306232 1.911452 21 1 0 0.218349 -0.992151 2.078494 22 1 0 1.346187 -2.489635 0.053261 23 1 0 1.534651 2.413672 0.061350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229049 0.8094944 0.6315725 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 463.7417043014 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) = -0.586236591261E-02 A.U. after 15 cycles Convg = 0.7233D-08 -V/T = 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000021130 -0.000477016 0.002110850 2 6 -0.005625941 -0.004741691 -0.001402707 3 6 0.004284141 0.000328511 -0.004291732 4 1 0.002463285 0.009633473 0.012580960 5 1 -0.010719443 0.001311869 0.013102173 6 6 -0.003388381 0.005642960 0.008639305 7 8 0.003013365 -0.001250103 -0.001292356 8 6 -0.003891736 0.006022475 0.008377234 9 8 0.000008797 -0.003287120 -0.001524434 10 6 -0.004601655 -0.003496710 -0.004084672 11 6 0.000457243 -0.007665386 -0.013561156 12 6 0.015642017 -0.003698656 0.003477254 13 6 0.001501814 0.004892456 0.013210800 14 1 -0.001542037 -0.003155907 -0.012037142 15 1 -0.001241129 -0.000401400 -0.011439782 16 6 -0.015896318 0.015842371 0.000968581 17 6 0.000069338 0.002482929 0.021241505 18 1 0.001927577 -0.000361196 -0.007060646 19 1 0.001800191 -0.005883896 0.004481729 20 1 -0.007407441 -0.010052879 0.009579201 21 1 0.014733054 0.007404890 -0.022317779 22 1 0.007456259 -0.004070506 -0.011035858 23 1 0.000935871 -0.005019466 -0.007721329 ------------------------------------------------------------------- Cartesian Forces: Max 0.022317779 RMS 0.007924440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021375364 RMS 0.005384845 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. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06041 0.00041 0.00155 0.00226 0.00644 Eigenvalues --- 0.00980 0.01026 0.01267 0.01566 0.01619 Eigenvalues --- 0.02008 0.02148 0.02192 0.02315 0.02674 Eigenvalues --- 0.02832 0.02982 0.03061 0.03193 0.03346 Eigenvalues --- 0.03621 0.03975 0.04006 0.04668 0.04969 Eigenvalues --- 0.05117 0.05603 0.05933 0.07686 0.08286 Eigenvalues --- 0.08644 0.09018 0.10481 0.10675 0.11481 Eigenvalues --- 0.12205 0.14263 0.15183 0.15956 0.18322 Eigenvalues --- 0.24518 0.25668 0.26064 0.26493 0.28280 Eigenvalues --- 0.28624 0.31421 0.32283 0.32448 0.32821 Eigenvalues --- 0.33422 0.33749 0.35816 0.36140 0.36803 Eigenvalues --- 0.37643 0.41414 0.43300 0.47058 0.49701 Eigenvalues --- 0.80695 1.10697 1.11467 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D68 R3 1 -0.63451 -0.58378 0.13448 0.13075 0.12499 D62 D61 D47 D8 D46 1 -0.12301 -0.11665 0.10475 0.09577 0.09455 RFO step: Lambda0=2.443120186D-03 Lambda=-4.61125901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.07104950 RMS(Int)= 0.00359098 Iteration 2 RMS(Cart)= 0.00367325 RMS(Int)= 0.00087743 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00087730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66849 -0.00215 0.00000 -0.00067 -0.00117 2.66732 R2 2.66127 -0.00185 0.00000 0.00096 0.00045 2.66171 R3 2.67095 -0.00165 0.00000 -0.02372 -0.02334 2.64761 R4 2.07346 -0.00108 0.00000 -0.00719 -0.00719 2.06627 R5 2.82619 -0.00260 0.00000 -0.00821 -0.00804 2.81815 R6 4.20533 -0.02052 0.00000 -0.00442 -0.00438 4.20094 R7 2.07211 -0.00095 0.00000 -0.00713 -0.00713 2.06498 R8 2.81550 -0.00232 0.00000 -0.00562 -0.00543 2.81007 R9 4.41380 -0.02138 0.00000 -0.06982 -0.07001 4.34380 R10 2.30541 -0.00052 0.00000 0.00038 0.00038 2.30580 R11 2.30502 -0.00054 0.00000 0.00044 0.00044 2.30547 R12 2.63712 -0.00377 0.00000 -0.02461 -0.02474 2.61238 R13 2.82405 -0.00300 0.00000 -0.01403 -0.01408 2.80997 R14 2.07832 0.00240 0.00000 0.00307 0.00307 2.08139 R15 2.64483 0.00078 0.00000 -0.01491 -0.01459 2.63024 R16 2.80609 0.00343 0.00000 0.00093 0.00101 2.80710 R17 2.07862 0.00325 0.00000 0.00285 0.00285 2.08147 R18 2.64203 0.00253 0.00000 0.01461 0.01483 2.65686 R19 2.07340 -0.00013 0.00000 0.00150 0.00150 2.07491 R20 2.07978 0.00015 0.00000 -0.00250 -0.00250 2.07728 R21 2.85383 0.00865 0.00000 0.01785 0.01789 2.87172 R22 2.10685 0.00079 0.00000 0.00691 0.00691 2.11376 R23 2.14080 0.00195 0.00000 -0.00227 -0.00227 2.13853 R24 2.15929 0.00085 0.00000 -0.01296 -0.01296 2.14633 R25 2.10915 0.00229 0.00000 0.00141 0.00141 2.11056 A1 1.88679 -0.00070 0.00000 -0.00461 -0.00494 1.88185 A2 2.08942 0.00294 0.00000 0.05057 0.04924 2.13866 A3 1.86335 -0.00023 0.00000 0.00491 0.00464 1.86799 A4 1.83495 0.00247 0.00000 0.01051 0.01046 1.84541 A5 2.05462 0.00252 0.00000 0.02725 0.02264 2.07726 A6 1.77814 -0.00597 0.00000 -0.07283 -0.07200 1.70614 A7 1.80518 -0.00317 0.00000 -0.04511 -0.04516 1.76002 A8 2.08391 0.00340 0.00000 0.05308 0.05151 2.13542 A9 1.86955 -0.00023 0.00000 0.00278 0.00240 1.87195 A10 1.88172 0.00189 0.00000 0.00635 0.00614 1.88786 A11 2.05813 0.00252 0.00000 0.02870 0.02409 2.08222 A12 1.75667 -0.00601 0.00000 -0.07498 -0.07375 1.68292 A13 1.77530 -0.00326 0.00000 -0.04260 -0.04270 1.73261 A14 1.90109 0.00053 0.00000 -0.00161 -0.00114 1.89995 A15 2.03957 -0.00386 0.00000 -0.01151 -0.01176 2.02781 A16 2.34245 0.00333 0.00000 0.01302 0.01278 2.35522 A17 1.90206 0.00057 0.00000 -0.00223 -0.00180 1.90026 A18 2.04520 -0.00389 0.00000 -0.01263 -0.01286 2.03234 A19 2.33591 0.00332 0.00000 0.01481 0.01458 2.35049 A20 1.68654 -0.00473 0.00000 -0.03661 -0.03587 1.65067 A21 1.71911 -0.00222 0.00000 -0.01890 -0.01841 1.70071 A22 1.84445 -0.00317 0.00000 -0.04887 -0.04847 1.79597 A23 2.06268 0.00226 0.00000 0.02246 0.02053 2.08321 A24 2.06260 0.00298 0.00000 0.02785 0.02545 2.08805 A25 1.99589 0.00078 0.00000 0.01162 0.00957 2.00546 A26 1.70420 -0.00405 0.00000 -0.03844 -0.03763 1.66657 A27 1.75225 -0.00266 0.00000 -0.03545 -0.03497 1.71728 A28 1.87595 -0.00327 0.00000 -0.04152 -0.04117 1.83477 A29 2.04081 0.00428 0.00000 0.03644 0.03477 2.07558 A30 2.03091 0.00206 0.00000 0.03348 0.03073 2.06164 A31 1.99724 0.00049 0.00000 0.00834 0.00522 2.00246 A32 2.02297 0.00403 0.00000 0.02539 0.02516 2.04813 A33 2.14845 -0.00357 0.00000 -0.01819 -0.01922 2.12923 A34 2.10631 0.00006 0.00000 -0.00030 -0.00124 2.10507 A35 2.09526 -0.00270 0.00000 -0.01443 -0.01457 2.08068 A36 2.06622 0.00411 0.00000 0.03386 0.03235 2.09857 A37 2.10900 -0.00050 0.00000 -0.00627 -0.00799 2.10101 A38 1.96767 0.00213 0.00000 0.01166 0.01106 1.97873 A39 1.99821 -0.00784 0.00000 -0.04730 -0.04723 1.95098 A40 1.76476 0.00831 0.00000 0.05071 0.05053 1.81530 A41 1.98765 0.00057 0.00000 -0.00932 -0.00993 1.97772 A42 1.86439 -0.00157 0.00000 0.00182 0.00085 1.86524 A43 1.85756 -0.00036 0.00000 0.00360 0.00441 1.86197 A44 2.00319 -0.00389 0.00000 -0.00843 -0.00820 1.99499 A45 1.65503 0.01400 0.00000 0.06302 0.06329 1.71832 A46 1.98161 -0.00937 0.00000 -0.03120 -0.03138 1.95024 A47 1.80225 0.01974 0.00000 0.08788 0.08781 1.89006 A48 1.75491 -0.00060 0.00000 0.03600 0.03623 1.79114 A49 3.80544 0.01585 0.00000 0.07944 0.07962 3.88505 A50 2.52179 -0.01560 0.00000 -0.13113 -0.13115 2.39064 D1 0.05629 0.00093 0.00000 0.01163 0.01182 0.06811 D2 -3.07411 0.00121 0.00000 0.01912 0.01923 -3.05488 D3 -0.05905 -0.00079 0.00000 -0.01069 -0.01087 -0.06992 D4 3.07592 -0.00096 0.00000 -0.01721 -0.01734 3.05858 D5 -0.01127 -0.00031 0.00000 -0.00194 -0.00205 -0.01332 D6 2.38657 0.00700 0.00000 0.10294 0.10385 2.49042 D7 -1.99781 0.00401 0.00000 0.05851 0.05907 -1.93873 D8 -2.40224 -0.00708 0.00000 -0.10344 -0.10444 -2.50668 D9 -0.00440 0.00022 0.00000 0.00145 0.00146 -0.00294 D10 1.89441 -0.00276 0.00000 -0.04298 -0.04332 1.85109 D11 1.97095 -0.00448 0.00000 -0.05939 -0.06016 1.91079 D12 -1.91440 0.00282 0.00000 0.04549 0.04575 -1.86866 D13 -0.01559 -0.00017 0.00000 0.00106 0.00097 -0.01462 D14 0.03915 0.00035 0.00000 0.00576 0.00590 0.04505 D15 -3.09427 0.00060 0.00000 0.01398 0.01421 -3.08006 D16 -2.36930 -0.00651 0.00000 -0.10533 -0.10595 -2.47525 D17 0.78047 -0.00626 0.00000 -0.09711 -0.09764 0.68283 D18 1.96993 0.00170 0.00000 0.00065 0.00073 1.97066 D19 -1.16349 0.00195 0.00000 0.00886 0.00904 -1.15445 D20 -0.98945 -0.00096 0.00000 -0.01221 -0.01229 -1.00174 D21 1.09252 0.00169 0.00000 0.00591 0.00623 1.09876 D22 -3.09777 -0.00029 0.00000 -0.01769 -0.01753 -3.11530 D23 1.20208 0.00060 0.00000 0.01452 0.01334 1.21542 D24 -2.99913 0.00324 0.00000 0.03265 0.03187 -2.96727 D25 -0.90624 0.00126 0.00000 0.00904 0.00810 -0.89814 D26 -2.94113 -0.00039 0.00000 -0.00399 -0.00367 -2.94480 D27 -0.85916 0.00226 0.00000 0.01413 0.01486 -0.84430 D28 1.23374 0.00028 0.00000 -0.00948 -0.00891 1.22483 D29 -0.03159 -0.00073 0.00000 -0.00824 -0.00840 -0.03999 D30 3.09607 -0.00115 0.00000 -0.01781 -0.01804 3.07802 D31 2.37904 0.00691 0.00000 0.10716 0.10768 2.48672 D32 -0.77649 0.00649 0.00000 0.09759 0.09804 -0.67845 D33 -2.00390 -0.00136 0.00000 0.00176 0.00170 -2.00219 D34 1.12376 -0.00178 0.00000 -0.00782 -0.00795 1.11582 D35 1.03289 -0.00006 0.00000 0.00334 0.00278 1.03566 D36 -1.05934 -0.00078 0.00000 -0.00699 -0.00690 -1.06624 D37 -3.12514 0.00028 0.00000 0.00363 0.00378 -3.12136 D38 -1.16289 -0.00165 0.00000 -0.02066 -0.02034 -1.18323 D39 3.02808 -0.00236 0.00000 -0.03100 -0.03002 2.99805 D40 0.96227 -0.00131 0.00000 -0.02037 -0.01934 0.94293 D41 2.99605 -0.00106 0.00000 -0.00977 -0.01071 2.98534 D42 0.90383 -0.00178 0.00000 -0.02010 -0.02039 0.88344 D43 -1.16197 -0.00072 0.00000 -0.00948 -0.00971 -1.17168 D44 -1.08853 -0.00054 0.00000 -0.03203 -0.03200 -1.12053 D45 2.16456 -0.00592 0.00000 -0.10253 -0.10211 2.06245 D46 0.71545 -0.00530 0.00000 -0.06959 -0.06981 0.64564 D47 -2.31465 -0.01068 0.00000 -0.14009 -0.13991 -2.45456 D48 -3.03934 0.00515 0.00000 0.03921 0.03991 -2.99942 D49 0.21375 -0.00023 0.00000 -0.03129 -0.03019 0.18356 D50 1.12145 -0.00101 0.00000 0.00826 0.00830 1.12975 D51 -1.18800 0.00372 0.00000 0.05679 0.05633 -1.13168 D52 3.10607 0.00254 0.00000 0.04260 0.04304 -3.13407 D53 -0.66350 0.00519 0.00000 0.05587 0.05588 -0.60763 D54 -2.97296 0.00991 0.00000 0.10439 0.10391 -2.86906 D55 1.32111 0.00874 0.00000 0.09021 0.09062 1.41173 D56 3.06866 -0.00560 0.00000 -0.05426 -0.05405 3.01461 D57 0.75920 -0.00087 0.00000 -0.00574 -0.00603 0.75317 D58 -1.22991 -0.00204 0.00000 -0.01993 -0.01931 -1.24922 D59 1.25322 -0.00093 0.00000 -0.01040 -0.01076 1.24246 D60 -2.05755 0.00506 0.00000 0.07589 0.07668 -1.98087 D61 -0.59346 0.00322 0.00000 0.04205 0.04269 -0.55077 D62 2.37896 0.00921 0.00000 0.12834 0.13013 2.50908 D63 -3.04238 -0.00646 0.00000 -0.07003 -0.07151 -3.11389 D64 -0.06997 -0.00046 0.00000 0.01626 0.01593 -0.05404 D65 -1.22472 0.00072 0.00000 -0.00087 -0.00045 -1.22517 D66 2.98660 0.00490 0.00000 0.00205 0.00226 2.98885 D67 0.59347 -0.00416 0.00000 -0.05432 -0.05468 0.53879 D68 -1.47840 0.00002 0.00000 -0.05141 -0.05198 -1.53038 D69 3.05549 0.00591 0.00000 0.06515 0.06524 3.12073 D70 0.98361 0.01008 0.00000 0.06806 0.06795 1.05156 D71 -0.06633 0.00079 0.00000 0.01669 0.01673 -0.04960 D72 -3.03454 -0.00580 0.00000 -0.07565 -0.07480 -3.10934 D73 2.96666 0.00577 0.00000 0.08407 0.08454 3.05121 D74 -0.00154 -0.00082 0.00000 -0.00827 -0.00699 -0.00853 D75 0.00746 0.00056 0.00000 0.01216 0.01198 0.01943 D76 1.88515 0.00996 0.00000 0.06679 0.06662 1.95177 D77 -2.51433 0.01616 0.00000 0.14329 0.14313 -2.37120 D78 2.32210 -0.00828 0.00000 -0.05479 -0.05486 2.26724 D79 -2.08339 0.00112 0.00000 -0.00016 -0.00022 -2.08361 D80 -0.19969 0.00733 0.00000 0.07634 0.07630 -0.12340 D81 -1.91563 -0.00942 0.00000 -0.05446 -0.05450 -1.97013 D82 -0.03793 -0.00002 0.00000 0.00017 0.00014 -0.03779 D83 1.84576 0.00619 0.00000 0.07667 0.07665 1.92242 Item Value Threshold Converged? Maximum Force 0.021375 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 0.382484 0.001800 NO RMS Displacement 0.071300 0.001200 NO Predicted change in Energy=-2.767156D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.984751 0.107537 -0.196865 2 6 0 0.346476 2.355439 -0.523392 3 6 0 -0.822930 1.583856 -0.533345 4 1 0 0.495955 3.205389 -1.194816 5 1 0 -1.657815 1.796127 -1.205650 6 6 0 -0.421896 0.172037 -0.294213 7 8 0 -1.020395 -0.881582 -0.151002 8 6 0 1.482901 1.422827 -0.272899 9 8 0 2.684923 1.558549 -0.114395 10 6 0 -1.960982 1.982111 1.423687 11 6 0 0.305367 3.487704 1.389251 12 6 0 -2.095853 3.339391 1.198602 13 6 0 -0.918514 4.106421 1.151377 14 1 0 -3.079142 3.817668 1.098684 15 1 0 -0.969553 5.194758 1.005568 16 6 0 -0.910757 1.499040 2.358971 17 6 0 0.357816 2.335029 2.324750 18 1 0 -0.721922 0.402905 2.240705 19 1 0 -1.370022 1.640895 3.383474 20 1 0 0.507945 2.911536 3.291767 21 1 0 1.233919 1.642403 2.314947 22 1 0 1.213669 4.110587 1.374072 23 1 0 -2.840589 1.325220 1.334707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359466 0.000000 3 C 2.358061 1.401054 0.000000 4 H 3.291127 1.093421 2.192344 0.000000 5 H 3.294259 2.189861 1.092742 2.573881 0.000000 6 C 1.411486 2.325975 1.487026 3.294656 2.235147 7 O 2.236307 3.533457 2.502712 4.482432 2.947663 8 C 1.408518 1.491299 2.326075 2.236408 3.297496 9 O 2.236699 2.504126 3.532874 2.944652 4.484045 10 C 3.849359 3.042179 2.298639 3.793350 2.653284 11 C 3.795110 2.223043 2.931564 2.606421 3.667292 12 C 4.677856 3.146172 2.775226 3.530422 2.890324 13 C 4.629390 2.733311 3.034923 2.883956 3.382248 14 H 5.653207 4.062524 3.569863 4.291427 3.378869 15 H 5.580768 3.483014 3.927896 3.308624 4.112650 16 C 3.472972 3.259152 2.894892 4.185674 3.654160 17 C 3.422472 2.848238 3.182315 3.628216 4.100843 18 H 2.990272 3.548816 3.016654 4.597819 3.833318 19 H 4.551371 4.326725 3.955254 5.185581 4.600759 20 H 4.501146 3.858854 4.262094 4.496211 5.114823 21 H 2.954167 3.058128 3.513805 3.912282 4.558549 22 H 4.306351 2.726342 3.764352 2.816679 4.500790 23 H 4.296707 3.830309 2.761785 4.589776 2.841500 6 7 8 9 10 6 C 0.000000 7 O 1.220174 0.000000 8 C 2.278855 3.404652 0.000000 9 O 3.406915 4.436774 1.220000 0.000000 10 C 2.931951 3.400748 3.879631 4.912183 0.000000 11 C 3.789012 4.818785 2.900526 3.412460 2.721091 12 C 3.881078 4.560116 4.318104 5.267940 1.382412 13 C 4.220869 5.156234 3.872601 4.591143 2.381928 14 H 4.721413 5.280445 5.331861 6.308695 2.173747 15 H 5.217000 6.185641 4.677229 5.275560 3.388046 16 C 3.006545 3.461120 3.558392 4.364631 1.486972 17 C 3.485033 4.286654 2.974173 3.459448 2.512626 18 H 2.563031 2.731164 3.495667 4.299838 2.167182 19 H 4.072085 4.356335 4.642822 5.355788 2.075194 20 H 4.607463 5.345674 3.984173 4.262834 3.232515 21 H 3.422195 4.187283 2.609052 2.830928 3.334238 22 H 4.579347 5.677909 3.163709 3.300459 3.822470 23 H 3.135807 3.223416 4.613728 5.717134 1.101423 11 12 13 14 15 11 C 0.000000 12 C 2.413339 0.000000 13 C 1.391862 1.405949 0.000000 14 H 3.412947 1.097993 2.180474 0.000000 15 H 2.164871 2.179037 1.099247 2.520995 0.000000 16 C 2.524698 2.477458 2.873461 3.415589 3.936177 17 C 1.485453 2.880529 2.478640 3.938799 3.417631 18 H 3.360994 3.405380 3.865400 4.303638 4.954669 19 H 3.192892 2.861011 3.356328 3.588829 4.294736 20 H 1.998142 3.368110 2.836160 4.300916 3.552859 21 H 2.263683 3.900433 3.472499 4.981322 4.380524 22 H 1.101465 3.402715 2.143785 4.311596 2.465295 23 H 3.817899 2.151753 3.385714 2.514938 4.310735 16 17 18 19 20 16 C 0.000000 17 C 1.519647 0.000000 18 H 1.118552 2.214949 0.000000 19 H 1.131660 2.141996 1.805152 0.000000 20 H 2.208613 1.135791 2.985052 2.269295 0.000000 21 H 2.149914 1.116863 2.316718 2.814652 1.758384 22 H 3.507619 2.188351 4.271354 4.100309 2.369245 23 H 2.191707 3.497098 2.481984 2.541587 4.190365 21 22 23 21 H 0.000000 22 H 2.641512 0.000000 23 H 4.202748 4.919027 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 8 0 -2.156171 0.080362 0.248113 2 6 0 -0.403672 -0.722357 -1.112573 3 6 0 -0.336874 0.677015 -1.128336 4 1 0 -0.210827 -1.330348 -2.000676 5 1 0 -0.075895 1.239849 -2.027888 6 6 0 -1.421162 1.180349 -0.243903 7 8 0 -1.777093 2.281757 0.142152 8 6 0 -1.531710 -1.095591 -0.211352 9 8 0 -1.989562 -2.149570 0.198405 10 6 0 1.485186 1.321579 0.116001 11 6 0 1.336922 -1.395391 0.095432 12 6 0 2.398599 0.635147 -0.662170 13 6 0 2.296796 -0.766784 -0.692462 14 1 0 3.200702 1.149413 -1.207835 15 1 0 3.016074 -1.364028 -1.270632 16 6 0 1.048742 0.739084 1.412651 17 6 0 0.953784 -0.777435 1.390772 18 1 0 0.124072 1.235011 1.800208 19 1 0 1.884363 1.005542 2.127768 20 1 0 1.747116 -1.258130 2.046195 21 1 0 0.004469 -1.076574 1.897426 22 1 0 1.290489 -2.495742 0.078167 23 1 0 1.442359 2.420918 0.063548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238193 0.8477753 0.6549296 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 467.2379674157 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) = -0.322640577447E-01 A.U. after 15 cycles Convg = 0.4598D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000170199 -0.000211627 0.002313032 2 6 -0.001510586 -0.003269449 -0.006846065 3 6 0.002109735 -0.002187614 -0.008576741 4 1 0.001398545 0.007742503 0.009366783 5 1 -0.008127942 0.001566695 0.009750652 6 6 -0.001843346 0.000331929 0.006776312 7 8 0.000863005 -0.000700296 -0.001807220 8 6 0.000314504 0.002434709 0.006647686 9 8 0.000229444 -0.001114661 -0.001779131 10 6 -0.005780548 -0.003374278 -0.000129311 11 6 -0.002685607 0.001647030 -0.006084808 12 6 0.007757712 0.003086652 0.002318463 13 6 0.001931091 0.000486945 0.011800720 14 1 -0.000076673 -0.001511666 -0.009533954 15 1 0.000210762 -0.000970875 -0.008333828 16 6 -0.002132372 0.008323816 0.003902170 17 6 -0.001762426 0.001860278 0.012507988 18 1 0.003359744 0.000391597 -0.003242111 19 1 0.000625364 -0.004352809 0.001129926 20 1 -0.004625523 -0.007790449 0.006801954 21 1 0.004930130 0.003504495 -0.013961059 22 1 0.003991097 -0.003441834 -0.008199977 23 1 0.000994090 -0.002451091 -0.004821482 ------------------------------------------------------------------- Cartesian Forces: Max 0.013961059 RMS 0.005140567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009771124 RMS 0.003091099 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. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06110 0.00068 0.00176 0.00242 0.00655 Eigenvalues --- 0.00979 0.01052 0.01338 0.01587 0.01947 Eigenvalues --- 0.02001 0.02137 0.02245 0.02551 0.02676 Eigenvalues --- 0.02803 0.02918 0.02999 0.03171 0.03361 Eigenvalues --- 0.03609 0.03948 0.03961 0.04634 0.04914 Eigenvalues --- 0.05061 0.05466 0.05884 0.07583 0.08171 Eigenvalues --- 0.08497 0.08972 0.10332 0.10606 0.11416 Eigenvalues --- 0.12169 0.14152 0.15219 0.15855 0.18249 Eigenvalues --- 0.24530 0.25630 0.26036 0.26460 0.28271 Eigenvalues --- 0.28680 0.31411 0.32283 0.32405 0.32801 Eigenvalues --- 0.33428 0.33744 0.35808 0.36123 0.36833 Eigenvalues --- 0.37697 0.41417 0.43393 0.47104 0.49618 Eigenvalues --- 0.80540 1.10697 1.11466 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D68 D62 1 -0.63041 -0.58690 0.13612 0.12773 -0.12706 R3 D61 D47 D8 D6 1 0.12309 -0.12016 0.10664 0.09866 -0.09619 RFO step: Lambda0=1.147251841D-04 Lambda=-2.30722370D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.06566606 RMS(Int)= 0.00275603 Iteration 2 RMS(Cart)= 0.00267212 RMS(Int)= 0.00082480 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00082478 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66732 -0.00005 0.00000 -0.00165 -0.00211 2.66521 R2 2.66171 0.00034 0.00000 0.00136 0.00090 2.66262 R3 2.64761 0.00173 0.00000 0.00712 0.00752 2.65513 R4 2.06627 0.00046 0.00000 -0.00214 -0.00214 2.06413 R5 2.81815 0.00074 0.00000 0.00286 0.00303 2.82118 R6 4.20094 -0.00894 0.00000 -0.06058 -0.06044 4.14050 R7 2.06498 0.00052 0.00000 -0.00219 -0.00219 2.06280 R8 2.81007 0.00097 0.00000 0.00481 0.00497 2.81504 R9 4.34380 -0.00977 0.00000 -0.12789 -0.12812 4.21568 R10 2.30580 -0.00003 0.00000 0.00011 0.00011 2.30591 R11 2.30547 -0.00013 0.00000 -0.00007 -0.00007 2.30540 R12 2.61238 0.00254 0.00000 0.01818 0.01812 2.63050 R13 2.80997 0.00251 0.00000 0.01388 0.01378 2.82375 R14 2.08139 0.00106 0.00000 -0.00060 -0.00060 2.08078 R15 2.63024 -0.00255 0.00000 -0.02243 -0.02224 2.60800 R16 2.80710 0.00367 0.00000 -0.00172 -0.00159 2.80550 R17 2.08147 0.00146 0.00000 -0.00013 -0.00013 2.08134 R18 2.65686 0.00065 0.00000 0.00673 0.00684 2.66370 R19 2.07491 0.00028 0.00000 0.00072 0.00072 2.07562 R20 2.07728 0.00013 0.00000 -0.00050 -0.00050 2.07677 R21 2.87172 -0.00003 0.00000 0.00563 0.00568 2.87739 R22 2.11376 0.00053 0.00000 0.00916 0.00916 2.12292 R23 2.13853 0.00022 0.00000 -0.00814 -0.00814 2.13039 R24 2.14633 0.00123 0.00000 -0.01055 -0.01055 2.13578 R25 2.11056 0.00182 0.00000 0.01233 0.01233 2.12290 A1 1.88185 0.00046 0.00000 0.00210 0.00184 1.88369 A2 2.13866 0.00243 0.00000 0.04662 0.04566 2.18431 A3 1.86799 -0.00040 0.00000 -0.00198 -0.00231 1.86568 A4 1.84541 0.00100 0.00000 0.01581 0.01590 1.86130 A5 2.07726 0.00121 0.00000 0.01793 0.01433 2.09159 A6 1.70614 -0.00438 0.00000 -0.08621 -0.08560 1.62054 A7 1.76002 -0.00136 0.00000 -0.02067 -0.02054 1.73947 A8 2.13542 0.00246 0.00000 0.04598 0.04428 2.17970 A9 1.87195 -0.00008 0.00000 -0.00037 -0.00065 1.87130 A10 1.88786 0.00044 0.00000 0.00031 0.00029 1.88815 A11 2.08222 0.00106 0.00000 0.01872 0.01533 2.09755 A12 1.68292 -0.00396 0.00000 -0.07432 -0.07306 1.60986 A13 1.73261 -0.00168 0.00000 -0.02266 -0.02297 1.70963 A14 1.89995 -0.00011 0.00000 -0.00019 0.00022 1.90017 A15 2.02781 -0.00098 0.00000 -0.00055 -0.00075 2.02706 A16 2.35522 0.00109 0.00000 0.00070 0.00049 2.35571 A17 1.90026 0.00008 0.00000 0.00085 0.00128 1.90154 A18 2.03234 -0.00113 0.00000 -0.00349 -0.00371 2.02863 A19 2.35049 0.00104 0.00000 0.00263 0.00241 2.35290 A20 1.65067 -0.00292 0.00000 -0.03509 -0.03490 1.61577 A21 1.70071 -0.00066 0.00000 0.00617 0.00654 1.70724 A22 1.79597 -0.00276 0.00000 -0.05443 -0.05419 1.74178 A23 2.08321 0.00071 0.00000 0.01170 0.01097 2.09418 A24 2.08805 0.00173 0.00000 0.01369 0.01118 2.09923 A25 2.00546 0.00064 0.00000 0.01526 0.01439 2.01985 A26 1.66657 -0.00193 0.00000 -0.03382 -0.03358 1.63299 A27 1.71728 -0.00134 0.00000 -0.01163 -0.01145 1.70582 A28 1.83477 -0.00295 0.00000 -0.05289 -0.05241 1.78236 A29 2.07558 0.00200 0.00000 0.01691 0.01634 2.09192 A30 2.06164 0.00089 0.00000 0.03429 0.03173 2.09337 A31 2.00246 0.00062 0.00000 0.00386 0.00164 2.00410 A32 2.04813 0.00077 0.00000 0.01248 0.01237 2.06050 A33 2.12923 -0.00051 0.00000 -0.00742 -0.00902 2.12021 A34 2.10507 -0.00012 0.00000 -0.00190 -0.00352 2.10156 A35 2.08068 -0.00008 0.00000 -0.00728 -0.00745 2.07323 A36 2.09857 0.00090 0.00000 0.01654 0.01443 2.11300 A37 2.10101 -0.00049 0.00000 -0.00211 -0.00421 2.09680 A38 1.97873 0.00004 0.00000 -0.01115 -0.01137 1.96736 A39 1.95098 -0.00280 0.00000 -0.02713 -0.02754 1.92344 A40 1.81530 0.00482 0.00000 0.03343 0.03273 1.84803 A41 1.97772 -0.00078 0.00000 -0.01896 -0.02027 1.95745 A42 1.86524 -0.00032 0.00000 0.02868 0.02871 1.89395 A43 1.86197 -0.00032 0.00000 0.00469 0.00529 1.86726 A44 1.99499 -0.00018 0.00000 0.01330 0.01349 2.00848 A45 1.71832 0.00893 0.00000 0.10696 0.10842 1.82674 A46 1.95024 -0.00653 0.00000 -0.05433 -0.05663 1.89361 A47 1.89006 0.00685 0.00000 0.03464 0.03503 1.92509 A48 1.79114 0.00140 0.00000 0.01740 0.01963 1.81077 A49 3.88505 0.00667 0.00000 0.04794 0.04852 3.93357 A50 2.39064 -0.00907 0.00000 -0.11926 -0.11889 2.27175 D1 0.06811 0.00059 0.00000 -0.00493 -0.00491 0.06320 D2 -3.05488 0.00078 0.00000 -0.00311 -0.00311 -3.05799 D3 -0.06992 -0.00055 0.00000 0.00483 0.00483 -0.06509 D4 3.05858 -0.00064 0.00000 0.00407 0.00406 3.06264 D5 -0.01332 -0.00022 0.00000 -0.00449 -0.00467 -0.01798 D6 2.49042 0.00497 0.00000 0.09221 0.09319 2.58361 D7 -1.93873 0.00322 0.00000 0.06651 0.06706 -1.87168 D8 -2.50668 -0.00510 0.00000 -0.09673 -0.09787 -2.60455 D9 -0.00294 0.00009 0.00000 -0.00004 -0.00002 -0.00296 D10 1.85109 -0.00166 0.00000 -0.02574 -0.02615 1.82494 D11 1.91079 -0.00383 0.00000 -0.07933 -0.08044 1.83036 D12 -1.86866 0.00136 0.00000 0.01737 0.01742 -1.85124 D13 -0.01462 -0.00039 0.00000 -0.00833 -0.00871 -0.02334 D14 0.04505 0.00025 0.00000 -0.00307 -0.00307 0.04199 D15 -3.08006 0.00040 0.00000 -0.00203 -0.00202 -3.08208 D16 -2.47525 -0.00499 0.00000 -0.10443 -0.10455 -2.57980 D17 0.68283 -0.00484 0.00000 -0.10339 -0.10351 0.57932 D18 1.97066 0.00068 0.00000 0.00537 0.00546 1.97612 D19 -1.15445 0.00082 0.00000 0.00640 0.00650 -1.14795 D20 -1.00174 -0.00095 0.00000 -0.00949 -0.00976 -1.01150 D21 1.09876 0.00040 0.00000 -0.00205 -0.00211 1.09665 D22 -3.11530 -0.00038 0.00000 -0.01905 -0.01955 -3.13485 D23 1.21542 0.00013 0.00000 0.00891 0.00823 1.22365 D24 -2.96727 0.00148 0.00000 0.01635 0.01589 -2.95138 D25 -0.89814 0.00070 0.00000 -0.00065 -0.00155 -0.89969 D26 -2.94480 -0.00033 0.00000 -0.00453 -0.00429 -2.94908 D27 -0.84430 0.00103 0.00000 0.00290 0.00336 -0.84093 D28 1.22483 0.00025 0.00000 -0.01409 -0.01408 1.21076 D29 -0.03999 -0.00041 0.00000 0.00309 0.00306 -0.03692 D30 3.07802 -0.00069 0.00000 0.00077 0.00076 3.07878 D31 2.48672 0.00521 0.00000 0.10837 0.10830 2.59503 D32 -0.67845 0.00494 0.00000 0.10604 0.10600 -0.57246 D33 -2.00219 -0.00019 0.00000 0.01201 0.01205 -1.99014 D34 1.11582 -0.00047 0.00000 0.00969 0.00975 1.12556 D35 1.03566 -0.00007 0.00000 0.00930 0.00885 1.04451 D36 -1.06624 -0.00011 0.00000 0.00326 0.00338 -1.06285 D37 -3.12136 0.00017 0.00000 -0.00035 0.00025 -3.12111 D38 -1.18323 -0.00104 0.00000 -0.00549 -0.00585 -1.18908 D39 2.99805 -0.00108 0.00000 -0.01154 -0.01132 2.98674 D40 0.94293 -0.00080 0.00000 -0.01515 -0.01445 0.92848 D41 2.98534 -0.00073 0.00000 -0.00048 -0.00124 2.98409 D42 0.88344 -0.00076 0.00000 -0.00653 -0.00671 0.87673 D43 -1.17168 -0.00049 0.00000 -0.01014 -0.00984 -1.18152 D44 -1.12053 -0.00125 0.00000 -0.03459 -0.03459 -1.15512 D45 2.06245 -0.00500 0.00000 -0.12200 -0.12198 1.94047 D46 0.64564 -0.00360 0.00000 -0.04583 -0.04575 0.59989 D47 -2.45456 -0.00736 0.00000 -0.13324 -0.13314 -2.58770 D48 -2.99942 0.00337 0.00000 0.04789 0.04810 -2.95132 D49 0.18356 -0.00039 0.00000 -0.03952 -0.03930 0.14427 D50 1.12975 -0.00014 0.00000 0.01265 0.01271 1.14247 D51 -1.13168 0.00341 0.00000 0.07309 0.07261 -1.05907 D52 -3.13407 0.00239 0.00000 0.06150 0.06151 -3.07256 D53 -0.60763 0.00350 0.00000 0.04738 0.04729 -0.56034 D54 -2.86906 0.00705 0.00000 0.10782 0.10718 -2.76188 D55 1.41173 0.00603 0.00000 0.09623 0.09609 1.50782 D56 3.01461 -0.00345 0.00000 -0.04171 -0.04162 2.97299 D57 0.75317 0.00009 0.00000 0.01873 0.01828 0.77145 D58 -1.24922 -0.00093 0.00000 0.00714 0.00718 -1.24204 D59 1.24246 -0.00019 0.00000 -0.01339 -0.01381 1.22865 D60 -1.98087 0.00437 0.00000 0.08646 0.08689 -1.89398 D61 -0.55077 0.00205 0.00000 0.01627 0.01616 -0.53461 D62 2.50908 0.00662 0.00000 0.11612 0.11687 2.62595 D63 -3.11389 -0.00455 0.00000 -0.08560 -0.08744 3.08185 D64 -0.05404 0.00001 0.00000 0.01424 0.01327 -0.04077 D65 -1.22517 0.00040 0.00000 0.02879 0.02937 -1.19580 D66 2.98885 0.00281 0.00000 0.02337 0.02195 3.01080 D67 0.53879 -0.00214 0.00000 -0.01333 -0.01290 0.52588 D68 -1.53038 0.00028 0.00000 -0.01876 -0.02032 -1.55070 D69 3.12073 0.00432 0.00000 0.09477 0.09500 -3.06746 D70 1.05156 0.00673 0.00000 0.08935 0.08757 1.13914 D71 -0.04960 0.00078 0.00000 0.01547 0.01520 -0.03440 D72 -3.10934 -0.00386 0.00000 -0.08542 -0.08544 3.08841 D73 3.05121 0.00447 0.00000 0.10146 0.10148 -3.13050 D74 -0.00853 -0.00017 0.00000 0.00057 0.00084 -0.00769 D75 0.01943 0.00017 0.00000 -0.00930 -0.00985 0.00958 D76 1.95177 0.00709 0.00000 0.09783 0.09679 2.04856 D77 -2.37120 0.00924 0.00000 0.10996 0.10904 -2.26216 D78 2.26724 -0.00445 0.00000 -0.07476 -0.07452 2.19272 D79 -2.08361 0.00247 0.00000 0.03236 0.03212 -2.05149 D80 -0.12340 0.00462 0.00000 0.04450 0.04437 -0.07903 D81 -1.97013 -0.00548 0.00000 -0.06131 -0.06139 -2.03152 D82 -0.03779 0.00144 0.00000 0.04582 0.04525 0.00746 D83 1.92242 0.00359 0.00000 0.05795 0.05750 1.97992 Item Value Threshold Converged? Maximum Force 0.009771 0.000450 NO RMS Force 0.003091 0.000300 NO Maximum Displacement 0.292998 0.001800 NO RMS Displacement 0.065753 0.001200 NO Predicted change in Energy=-1.534684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.947176 0.132995 -0.127139 2 6 0 0.315311 2.381060 -0.483795 3 6 0 -0.857738 1.607774 -0.494041 4 1 0 0.481399 3.279697 -1.082096 5 1 0 -1.744890 1.827043 -1.091068 6 6 0 -0.457403 0.195913 -0.238204 7 8 0 -1.056181 -0.856819 -0.089241 8 6 0 1.448579 1.446730 -0.216408 9 8 0 2.650350 1.577545 -0.052243 10 6 0 -1.947673 1.970970 1.418233 11 6 0 0.311278 3.502573 1.398471 12 6 0 -2.072080 3.333434 1.161562 13 6 0 -0.897756 4.112530 1.132302 14 1 0 -3.047323 3.789320 0.943636 15 1 0 -0.950946 5.181661 0.883529 16 6 0 -0.889101 1.480470 2.351860 17 6 0 0.366015 2.342038 2.322715 18 1 0 -0.664879 0.398323 2.150099 19 1 0 -1.338117 1.536817 3.384400 20 1 0 0.511621 2.798206 3.346473 21 1 0 1.276909 1.699180 2.184846 22 1 0 1.246228 4.080174 1.325545 23 1 0 -2.807426 1.298208 1.274550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362255 0.000000 3 C 2.359513 1.405033 0.000000 4 H 3.321238 1.092291 2.221356 0.000000 5 H 3.323579 2.218140 1.091586 2.658317 0.000000 6 C 1.410367 2.330723 1.489655 3.332151 2.246238 7 O 2.234861 3.538434 2.505486 4.523348 2.946370 8 C 1.408997 1.492905 2.328543 2.246024 3.332854 9 O 2.234532 2.506847 3.535927 2.943173 4.523223 10 C 3.761180 2.984456 2.230843 3.723547 2.521592 11 C 3.753120 2.191058 2.922065 2.496363 3.637724 12 C 4.584699 3.051861 2.682080 3.399580 2.729581 13 C 4.563623 2.661069 2.986703 2.738473 3.299161 14 H 5.520080 3.915107 3.408862 4.100633 3.112376 15 H 5.487562 3.363978 3.831325 3.087517 3.972763 16 C 3.366458 3.209768 2.848920 4.111879 3.564582 17 C 3.349538 2.807239 3.157662 3.533448 4.046611 18 H 2.802665 3.439391 2.914008 4.479214 3.703084 19 H 4.418618 4.290629 3.908721 5.128143 4.503278 20 H 4.399890 3.857914 4.247566 4.454769 5.072156 21 H 2.811927 2.917409 3.426589 3.715344 4.458614 22 H 4.216627 2.650907 3.721603 2.649993 4.456839 23 H 4.173665 3.743772 2.650477 4.505158 2.646658 6 7 8 9 10 6 C 0.000000 7 O 1.220233 0.000000 8 C 2.279865 3.405338 0.000000 9 O 3.406115 4.434621 1.219966 0.000000 10 C 2.848775 3.326203 3.805445 4.843439 0.000000 11 C 3.768764 4.804948 2.850927 3.358804 2.729296 12 C 3.796126 4.489408 4.225340 5.182453 1.392000 13 C 4.172779 5.119735 3.798789 4.518667 2.402157 14 H 4.584431 5.159272 5.200631 6.192512 2.177353 15 H 5.134156 6.117237 4.573543 5.180218 3.404101 16 C 2.923164 3.383757 3.473023 4.279819 1.494264 17 C 3.441247 4.251218 2.901839 3.382760 2.511759 18 H 2.405828 2.596756 3.341589 4.151098 2.157408 19 H 3.961937 4.227903 4.554076 5.264983 2.103773 20 H 4.534407 5.255600 3.924092 4.197076 3.232732 21 H 3.337488 4.141003 2.420584 2.627871 3.325583 22 H 4.520526 5.628197 3.058365 3.183239 3.828621 23 H 3.004344 3.093691 4.512049 5.623675 1.101103 11 12 13 14 15 11 C 0.000000 12 C 2.401068 0.000000 13 C 1.380093 1.409569 0.000000 14 H 3.401368 1.098373 2.181903 0.000000 15 H 2.162802 2.179492 1.098981 2.517345 0.000000 16 C 2.537471 2.499945 2.900885 3.460030 3.982290 17 C 1.484609 2.876708 2.479686 3.955674 3.445156 18 H 3.339789 3.401808 3.858170 4.316301 4.956445 19 H 3.244782 2.950855 3.449661 3.735302 4.437245 20 H 2.081100 3.425757 2.935360 4.407041 3.726399 21 H 2.191588 3.864405 3.414861 4.960673 4.334102 22 H 1.101396 3.405243 2.152919 4.320305 2.497244 23 H 3.821112 2.166944 3.404039 2.524419 4.322108 16 17 18 19 20 16 C 0.000000 17 C 1.522651 0.000000 18 H 1.123399 2.206936 0.000000 19 H 1.127354 2.163243 1.809120 0.000000 20 H 2.165111 1.130208 2.928293 2.239212 0.000000 21 H 2.183421 1.123389 2.337515 2.881606 1.772823 22 H 3.517302 2.188662 4.229450 4.169699 2.503445 23 H 2.207665 3.501279 2.483321 2.582106 4.190338 21 22 23 21 H 0.000000 22 H 2.531496 0.000000 23 H 4.203714 4.916711 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 8 0 -2.115883 0.044865 0.219154 2 6 0 -0.326459 -0.720301 -1.119776 3 6 0 -0.289837 0.684206 -1.131440 4 1 0 -0.035546 -1.363925 -1.952973 5 1 0 0.049601 1.292963 -1.971533 6 6 0 -1.400806 1.161507 -0.261380 7 8 0 -1.788095 2.253407 0.121674 8 6 0 -1.462020 -1.117392 -0.235703 9 8 0 -1.908222 -2.179365 0.166086 10 6 0 1.412067 1.346868 0.149602 11 6 0 1.354167 -1.381661 0.120723 12 6 0 2.345298 0.671684 -0.631980 13 6 0 2.294062 -0.736726 -0.657294 14 1 0 3.075781 1.212634 -1.248576 15 1 0 2.981795 -1.302403 -1.301337 16 6 0 0.942926 0.748908 1.436138 17 6 0 0.910069 -0.772957 1.399910 18 1 0 -0.049199 1.187210 1.728722 19 1 0 1.689016 1.072401 2.216926 20 1 0 1.636850 -1.165736 2.171197 21 1 0 -0.086557 -1.149850 1.755848 22 1 0 1.259612 -2.477947 0.072856 23 1 0 1.299448 2.438588 0.060763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211893 0.8809466 0.6740675 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 470.1080822298 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) = -0.463531351874E-01 A.U. after 15 cycles Convg = 0.6543D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000161351 0.000026704 0.002259466 2 6 -0.000738643 -0.005944741 -0.005317615 3 6 0.004114981 -0.002128170 -0.005816181 4 1 0.000109361 0.003166407 0.004526967 5 1 -0.003338088 0.000868884 0.004665869 6 6 -0.000432350 0.002309296 0.001646769 7 8 0.000155057 -0.000826633 -0.001864468 8 6 -0.001854986 0.001836662 0.001406279 9 8 0.000853753 -0.000410327 -0.001627259 10 6 -0.000094213 0.006421228 0.000597052 11 6 0.005688795 -0.002217929 0.001187402 12 6 0.007713671 -0.002600791 0.004453829 13 6 -0.014364956 0.001842352 0.006796424 14 1 0.000728109 -0.001336695 -0.005475263 15 1 0.000119228 -0.000765171 -0.004876063 16 6 -0.003696931 0.006554933 -0.005487388 17 6 0.001338139 -0.004492343 0.011979494 18 1 0.002192196 0.001748063 0.000624425 19 1 0.000738991 -0.002082171 0.000318247 20 1 -0.000993630 -0.000774906 0.001773880 21 1 -0.000593227 0.001020291 -0.005667676 22 1 0.002058626 -0.001435891 -0.004666549 23 1 0.000457468 -0.000779052 -0.001437640 ------------------------------------------------------------------- Cartesian Forces: Max 0.014364956 RMS 0.003858372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007958317 RMS 0.001672417 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. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06150 0.00103 0.00172 0.00242 0.00593 Eigenvalues --- 0.00914 0.00989 0.01225 0.01496 0.01931 Eigenvalues --- 0.01979 0.02124 0.02231 0.02358 0.02661 Eigenvalues --- 0.02798 0.02948 0.03145 0.03213 0.03391 Eigenvalues --- 0.03567 0.03898 0.03917 0.04603 0.04847 Eigenvalues --- 0.04974 0.05706 0.06346 0.07472 0.07978 Eigenvalues --- 0.08345 0.08898 0.10072 0.10537 0.11381 Eigenvalues --- 0.12134 0.13999 0.15204 0.15742 0.18162 Eigenvalues --- 0.24524 0.25617 0.26056 0.26681 0.28266 Eigenvalues --- 0.28699 0.31409 0.32280 0.32367 0.32780 Eigenvalues --- 0.33421 0.33743 0.35796 0.36108 0.36855 Eigenvalues --- 0.37689 0.41428 0.43407 0.47070 0.49503 Eigenvalues --- 0.80571 1.10697 1.11465 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D67 D68 1 0.62550 0.57575 0.13637 -0.13594 -0.12995 R3 D61 D47 D8 D6 1 -0.12417 0.11918 -0.11681 -0.10675 0.10416 RFO step: Lambda0=1.092922828D-04 Lambda=-9.80708168D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.07773642 RMS(Int)= 0.00322235 Iteration 2 RMS(Cart)= 0.00389354 RMS(Int)= 0.00095968 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00095965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66521 -0.00053 0.00000 0.00011 -0.00055 2.66466 R2 2.66262 -0.00055 0.00000 0.00122 0.00086 2.66348 R3 2.65513 -0.00190 0.00000 -0.00065 -0.00046 2.65467 R4 2.06413 0.00014 0.00000 0.00138 0.00138 2.06551 R5 2.82118 -0.00143 0.00000 -0.00653 -0.00611 2.81507 R6 4.14050 0.00003 0.00000 -0.03243 -0.03203 4.10847 R7 2.06280 0.00034 0.00000 0.00216 0.00216 2.06495 R8 2.81504 -0.00106 0.00000 -0.00157 -0.00162 2.81342 R9 4.21568 -0.00068 0.00000 -0.12611 -0.12677 4.08892 R10 2.30591 0.00041 0.00000 0.00046 0.00046 2.30636 R11 2.30540 0.00058 0.00000 0.00116 0.00116 2.30656 R12 2.63050 -0.00611 0.00000 -0.02273 -0.02326 2.60723 R13 2.82375 -0.00177 0.00000 -0.01013 -0.00920 2.81455 R14 2.08078 0.00031 0.00000 0.00196 0.00196 2.08275 R15 2.60800 0.00796 0.00000 0.05654 0.05703 2.66503 R16 2.80550 0.00287 0.00000 0.01222 0.01166 2.81717 R17 2.08134 0.00130 0.00000 -0.00119 -0.00119 2.08015 R18 2.66370 -0.00672 0.00000 -0.01240 -0.01244 2.65126 R19 2.07562 -0.00011 0.00000 0.00093 0.00093 2.07655 R20 2.07677 0.00035 0.00000 -0.00475 -0.00475 2.07202 R21 2.87739 -0.00236 0.00000 0.00685 0.00732 2.88471 R22 2.12292 -0.00136 0.00000 0.00095 0.00095 2.12386 R23 2.13039 -0.00011 0.00000 -0.00187 -0.00187 2.12852 R24 2.13578 0.00117 0.00000 -0.00980 -0.00980 2.12599 R25 2.12290 -0.00037 0.00000 -0.00561 -0.00561 2.11729 A1 1.88369 -0.00073 0.00000 0.00016 -0.00054 1.88315 A2 2.18431 0.00057 0.00000 0.02033 0.02093 2.20524 A3 1.86568 0.00054 0.00000 0.00398 0.00263 1.86831 A4 1.86130 0.00008 0.00000 0.02366 0.02296 1.88426 A5 2.09159 -0.00019 0.00000 -0.00109 -0.00125 2.09034 A6 1.62054 -0.00171 0.00000 -0.08966 -0.08975 1.53079 A7 1.73947 0.00008 0.00000 0.03424 0.03470 1.77417 A8 2.17970 0.00142 0.00000 0.02292 0.02113 2.20083 A9 1.87130 -0.00032 0.00000 -0.00236 -0.00185 1.86946 A10 1.88815 -0.00048 0.00000 -0.01914 -0.01980 1.86835 A11 2.09755 -0.00015 0.00000 0.00107 0.00154 2.09909 A12 1.60986 -0.00241 0.00000 -0.07101 -0.06967 1.54019 A13 1.70963 0.00140 0.00000 0.06069 0.05994 1.76957 A14 1.90017 0.00044 0.00000 0.00174 0.00151 1.90167 A15 2.02706 -0.00056 0.00000 0.00056 0.00057 2.02763 A16 2.35571 0.00013 0.00000 -0.00184 -0.00183 2.35388 A17 1.90154 0.00008 0.00000 -0.00008 0.00045 1.90199 A18 2.02863 -0.00037 0.00000 -0.00044 -0.00074 2.02789 A19 2.35290 0.00029 0.00000 0.00071 0.00041 2.35331 A20 1.61577 -0.00084 0.00000 -0.03855 -0.03946 1.57631 A21 1.70724 0.00126 0.00000 0.06735 0.06739 1.77463 A22 1.74178 -0.00180 0.00000 -0.05468 -0.05486 1.68693 A23 2.09418 0.00071 0.00000 0.00828 0.00903 2.10321 A24 2.09923 -0.00025 0.00000 -0.00152 -0.00363 2.09560 A25 2.01985 0.00010 0.00000 0.00403 0.00504 2.02490 A26 1.63299 -0.00235 0.00000 -0.06257 -0.06154 1.57146 A27 1.70582 0.00213 0.00000 0.07728 0.07669 1.78251 A28 1.78236 -0.00214 0.00000 -0.05802 -0.05993 1.72243 A29 2.09192 -0.00063 0.00000 0.00268 0.00310 2.09503 A30 2.09337 0.00109 0.00000 -0.00617 -0.01023 2.08314 A31 2.00410 0.00063 0.00000 0.02402 0.02625 2.03036 A32 2.06050 0.00209 0.00000 0.00083 0.00011 2.06061 A33 2.12021 -0.00139 0.00000 -0.01377 -0.01500 2.10521 A34 2.10156 -0.00079 0.00000 0.00953 0.00824 2.10980 A35 2.07323 -0.00119 0.00000 -0.01633 -0.01754 2.05569 A36 2.11300 0.00098 0.00000 0.00212 -0.00104 2.11195 A37 2.09680 0.00016 0.00000 0.01203 0.00863 2.10543 A38 1.96736 0.00262 0.00000 0.02965 0.02920 1.99657 A39 1.92344 -0.00026 0.00000 -0.00226 -0.00182 1.92163 A40 1.84803 0.00080 0.00000 0.01503 0.01475 1.86278 A41 1.95745 -0.00267 0.00000 -0.02533 -0.02507 1.93238 A42 1.89395 -0.00038 0.00000 0.00026 -0.00051 1.89344 A43 1.86726 -0.00004 0.00000 -0.01743 -0.01760 1.84966 A44 2.00848 -0.00339 0.00000 -0.04611 -0.04704 1.96144 A45 1.82674 0.00265 0.00000 0.00214 0.00342 1.83015 A46 1.89361 0.00004 0.00000 0.05579 0.05506 1.94867 A47 1.92509 0.00224 0.00000 0.01064 0.01047 1.93556 A48 1.81077 0.00081 0.00000 0.04874 0.04628 1.85704 A49 3.93357 -0.00115 0.00000 -0.03546 -0.03658 3.89700 A50 2.27175 -0.00344 0.00000 -0.10692 -0.10722 2.16453 D1 0.06320 -0.00019 0.00000 -0.04376 -0.04375 0.01945 D2 -3.05799 -0.00036 0.00000 -0.06234 -0.06238 -3.12036 D3 -0.06509 0.00023 0.00000 0.04753 0.04745 -0.01765 D4 3.06264 0.00042 0.00000 0.05917 0.05904 3.12168 D5 -0.01798 0.00001 0.00000 0.00729 0.00693 -0.01106 D6 2.58361 0.00160 0.00000 0.04565 0.04615 2.62976 D7 -1.87168 0.00285 0.00000 0.10536 0.10478 -1.76690 D8 -2.60455 -0.00156 0.00000 -0.03248 -0.03336 -2.63791 D9 -0.00296 0.00004 0.00000 0.00588 0.00586 0.00290 D10 1.82494 0.00128 0.00000 0.06558 0.06449 1.88943 D11 1.83036 -0.00190 0.00000 -0.08183 -0.08316 1.74720 D12 -1.85124 -0.00031 0.00000 -0.04347 -0.04394 -1.89518 D13 -0.02334 0.00094 0.00000 0.01623 0.01469 -0.00864 D14 0.04199 -0.00014 0.00000 -0.03305 -0.03301 0.00897 D15 -3.08208 -0.00037 0.00000 -0.04775 -0.04767 -3.12975 D16 -2.57980 -0.00188 0.00000 -0.07831 -0.07845 -2.65825 D17 0.57932 -0.00211 0.00000 -0.09301 -0.09310 0.48621 D18 1.97612 0.00014 0.00000 0.00719 0.00705 1.98317 D19 -1.14795 -0.00009 0.00000 -0.00751 -0.00760 -1.15555 D20 -1.01150 0.00050 0.00000 -0.02858 -0.02813 -1.03963 D21 1.09665 -0.00027 0.00000 -0.02620 -0.02783 1.06882 D22 -3.13485 0.00049 0.00000 0.00798 0.00542 -3.12942 D23 1.22365 0.00043 0.00000 -0.03702 -0.03564 1.18801 D24 -2.95138 -0.00035 0.00000 -0.03465 -0.03535 -2.98673 D25 -0.89969 0.00042 0.00000 -0.00046 -0.00210 -0.90179 D26 -2.94908 -0.00014 0.00000 -0.05313 -0.05275 -3.00184 D27 -0.84093 -0.00092 0.00000 -0.05076 -0.05246 -0.89339 D28 1.21076 -0.00015 0.00000 -0.01657 -0.01920 1.19155 D29 -0.03692 0.00008 0.00000 0.02302 0.02306 -0.01387 D30 3.07878 0.00027 0.00000 0.04666 0.04669 3.12547 D31 2.59503 0.00216 0.00000 0.06737 0.06687 2.66189 D32 -0.57246 0.00236 0.00000 0.09101 0.09050 -0.48195 D33 -1.99014 0.00014 0.00000 0.02071 0.02115 -1.96899 D34 1.12556 0.00033 0.00000 0.04434 0.04479 1.17035 D35 1.04451 0.00091 0.00000 0.02831 0.02853 1.07304 D36 -1.06285 0.00018 0.00000 0.01804 0.01885 -1.04401 D37 -3.12111 0.00018 0.00000 0.00927 0.01125 -3.10985 D38 -1.18908 0.00058 0.00000 0.04080 0.03886 -1.15022 D39 2.98674 -0.00015 0.00000 0.03053 0.02918 3.01591 D40 0.92848 -0.00015 0.00000 0.02176 0.02158 0.95006 D41 2.98409 0.00100 0.00000 0.04509 0.04491 3.02901 D42 0.87673 0.00027 0.00000 0.03482 0.03523 0.91196 D43 -1.18152 0.00027 0.00000 0.02605 0.02763 -1.15389 D44 -1.15512 -0.00164 0.00000 -0.08200 -0.08183 -1.23695 D45 1.94047 -0.00376 0.00000 -0.16687 -0.16659 1.77388 D46 0.59989 -0.00057 0.00000 -0.02524 -0.02554 0.57435 D47 -2.58770 -0.00269 0.00000 -0.11011 -0.11030 -2.69800 D48 -2.95132 0.00102 0.00000 0.00584 0.00606 -2.94526 D49 0.14427 -0.00110 0.00000 -0.07903 -0.07870 0.06557 D50 1.14247 -0.00026 0.00000 0.00867 0.00875 1.15122 D51 -1.05907 0.00148 0.00000 0.02143 0.02125 -1.03782 D52 -3.07256 0.00123 0.00000 0.03482 0.03483 -3.03774 D53 -0.56034 -0.00018 0.00000 0.01173 0.01209 -0.54825 D54 -2.76188 0.00156 0.00000 0.02449 0.02459 -2.73729 D55 1.50782 0.00131 0.00000 0.03788 0.03816 1.54598 D56 2.97299 -0.00162 0.00000 -0.01667 -0.01627 2.95672 D57 0.77145 0.00012 0.00000 -0.00392 -0.00377 0.76768 D58 -1.24204 -0.00013 0.00000 0.00947 0.00981 -1.23223 D59 1.22865 0.00044 0.00000 -0.02195 -0.02225 1.20640 D60 -1.89398 0.00358 0.00000 0.11089 0.11015 -1.78382 D61 -0.53461 -0.00053 0.00000 -0.07520 -0.07536 -0.60997 D62 2.62595 0.00260 0.00000 0.05764 0.05704 2.68299 D63 3.08185 -0.00328 0.00000 -0.13033 -0.13010 2.95175 D64 -0.04077 -0.00014 0.00000 0.00251 0.00230 -0.03847 D65 -1.19580 0.00087 0.00000 0.08705 0.08550 -1.11030 D66 3.01080 0.00092 0.00000 0.04232 0.04200 3.05280 D67 0.52588 -0.00075 0.00000 0.06062 0.05999 0.58587 D68 -1.55070 -0.00070 0.00000 0.01588 0.01649 -1.53421 D69 -3.06746 0.00200 0.00000 0.10554 0.10386 -2.96360 D70 1.13914 0.00205 0.00000 0.06080 0.06037 1.19950 D71 -0.03440 0.00068 0.00000 0.04685 0.04608 0.01169 D72 3.08841 -0.00242 0.00000 -0.08482 -0.08591 3.00250 D73 -3.13050 0.00279 0.00000 0.13142 0.13171 -2.99879 D74 -0.00769 -0.00031 0.00000 -0.00026 -0.00028 -0.00797 D75 0.00958 -0.00009 0.00000 -0.03373 -0.03355 -0.02397 D76 2.04856 0.00120 0.00000 -0.02053 -0.02163 2.02693 D77 -2.26216 0.00335 0.00000 0.07319 0.07367 -2.18850 D78 2.19272 -0.00050 0.00000 -0.03349 -0.03331 2.15941 D79 -2.05149 0.00080 0.00000 -0.02029 -0.02138 -2.07287 D80 -0.07903 0.00294 0.00000 0.07343 0.07391 -0.00512 D81 -2.03152 -0.00238 0.00000 -0.06990 -0.06948 -2.10100 D82 0.00746 -0.00108 0.00000 -0.05670 -0.05756 -0.05010 D83 1.97992 0.00106 0.00000 0.03703 0.03774 2.01766 Item Value Threshold Converged? Maximum Force 0.007958 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.378781 0.001800 NO RMS Displacement 0.077691 0.001200 NO Predicted change in Energy=-6.515685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.929161 0.131141 -0.214441 2 6 0 0.280572 2.389923 -0.434391 3 6 0 -0.890688 1.614512 -0.452375 4 1 0 0.431224 3.347786 -0.938873 5 1 0 -1.821336 1.865831 -0.966947 6 6 0 -0.476877 0.192330 -0.301785 7 8 0 -1.067072 -0.874128 -0.239356 8 6 0 1.424741 1.449130 -0.276560 9 8 0 2.635971 1.573761 -0.191716 10 6 0 -1.911339 1.963429 1.423363 11 6 0 0.339029 3.472476 1.450129 12 6 0 -2.039857 3.301663 1.113272 13 6 0 -0.884274 4.097088 1.130341 14 1 0 -2.994240 3.701282 0.743194 15 1 0 -0.912405 5.131164 0.766845 16 6 0 -0.891811 1.510542 2.410158 17 6 0 0.372972 2.364499 2.446956 18 1 0 -0.637085 0.430134 2.234127 19 1 0 -1.380756 1.552605 3.423990 20 1 0 0.500408 2.874889 3.441412 21 1 0 1.286116 1.733020 2.296148 22 1 0 1.281097 4.021049 1.297601 23 1 0 -2.750198 1.271720 1.242893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360326 0.000000 3 C 2.359842 1.404790 0.000000 4 H 3.334598 1.093023 2.233466 0.000000 5 H 3.337761 2.230763 1.092727 2.696480 0.000000 6 C 1.410076 2.328246 1.488798 3.344762 2.247359 7 O 2.235203 3.536695 2.503961 4.534179 2.933545 8 C 1.409451 1.489673 2.327976 2.242907 3.344741 9 O 2.234920 2.504579 3.536513 2.926827 4.533638 10 C 3.756078 2.904758 2.163761 3.603360 2.393995 11 C 3.779360 2.174109 2.929804 2.394029 3.618112 12 C 4.542036 2.934437 2.572609 3.212424 2.537061 13 C 4.563521 2.592231 2.944183 2.563910 3.202376 14 H 5.390366 3.718973 3.195140 3.832507 2.769326 15 H 5.417981 3.221888 3.722071 2.809849 3.807176 16 C 3.479541 3.199882 2.864420 4.042510 3.520665 17 C 3.518560 2.882940 3.250451 3.526199 4.088813 18 H 2.921987 3.435673 2.946923 4.440935 3.702776 19 H 4.538112 4.283481 3.907711 5.053763 4.424088 20 H 4.590995 3.912207 4.322646 4.406281 5.083534 21 H 2.999415 2.983033 3.508119 3.715329 4.507959 22 H 4.188259 2.580972 3.683814 2.485434 4.404343 23 H 4.118547 3.639948 2.539531 4.380822 2.469645 6 7 8 9 10 6 C 0.000000 7 O 1.220475 0.000000 8 C 2.279546 3.407057 0.000000 9 O 3.407387 4.439252 1.220578 0.000000 10 C 2.858428 3.395461 3.779374 4.841317 0.000000 11 C 3.807133 4.870774 2.873004 3.402457 2.709630 12 C 3.756760 4.495903 4.167367 5.152863 1.379689 13 C 4.179007 5.159698 3.784522 4.528481 2.386048 14 H 4.443179 5.061004 5.063544 6.090950 2.157646 15 H 5.071858 6.090969 4.484230 5.115166 3.385769 16 C 3.043762 3.568934 3.548046 4.383946 1.489398 17 C 3.605015 4.447325 3.059682 3.564971 2.535089 18 H 2.552070 2.829153 3.404853 4.231488 2.152220 19 H 4.068015 4.405399 4.644953 5.404431 2.110166 20 H 4.707730 5.482716 4.087847 4.410576 3.274110 21 H 3.497303 4.331685 2.592033 2.834949 3.322433 22 H 4.506395 5.642596 3.018838 3.169064 3.800166 23 H 2.952813 3.103973 4.446384 5.582128 1.102141 11 12 13 14 15 11 C 0.000000 12 C 2.408681 0.000000 13 C 1.410274 1.402984 0.000000 14 H 3.415083 1.098864 2.181400 0.000000 15 H 2.187284 2.176749 1.096465 2.525700 0.000000 16 C 2.507151 2.491593 2.885863 3.463859 3.976155 17 C 1.490781 2.911826 2.513167 4.003488 3.482730 18 H 3.289877 3.386703 3.837446 4.298775 4.932383 19 H 3.246489 2.972042 3.461461 3.795630 4.481725 20 H 2.085272 3.472076 2.958405 4.491755 3.773609 21 H 2.153701 3.862891 3.414457 4.960562 4.326621 22 H 1.100768 3.402973 2.173152 4.322977 2.515057 23 H 3.798630 2.154542 3.387779 2.492393 4.301094 16 17 18 19 20 16 C 0.000000 17 C 1.526523 0.000000 18 H 1.123901 2.192550 0.000000 19 H 1.126363 2.165486 1.796876 0.000000 20 H 2.205266 1.125025 2.954361 2.299460 0.000000 21 H 2.192227 1.120420 2.323803 2.901170 1.798007 22 H 3.501708 2.211304 4.177460 4.207162 2.553249 23 H 2.207520 3.521097 2.481141 2.590647 4.239112 21 22 23 21 H 0.000000 22 H 2.496437 0.000000 23 H 4.196901 4.879871 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 8 0 -2.129515 -0.021610 0.257050 2 6 0 -0.296835 -0.687699 -1.072894 3 6 0 -0.315322 0.716902 -1.059064 4 1 0 0.073033 -1.322820 -1.881917 5 1 0 0.047498 1.373392 -1.853693 6 6 0 -1.465711 1.131521 -0.209819 7 8 0 -1.928892 2.201975 0.149559 8 6 0 -1.439236 -1.147734 -0.234793 9 8 0 -1.877713 -2.236699 0.099429 10 6 0 1.360914 1.361538 0.147809 11 6 0 1.406461 -1.347390 0.106233 12 6 0 2.235779 0.754052 -0.729182 13 6 0 2.275708 -0.648098 -0.756481 14 1 0 2.789836 1.348591 -1.468808 15 1 0 2.855949 -1.175666 -1.522788 16 6 0 1.047180 0.731707 1.460514 17 6 0 1.087922 -0.794256 1.453454 18 1 0 0.055554 1.101214 1.839058 19 1 0 1.817396 1.106158 2.192120 20 1 0 1.897063 -1.190997 2.126928 21 1 0 0.123725 -1.221578 1.831686 22 1 0 1.283044 -2.434255 -0.016987 23 1 0 1.164693 2.443379 0.071443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116139 0.8647711 0.6677819 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 469.0015430538 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) = -0.479607038022E-01 A.U. after 16 cycles Convg = 0.3391D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000542372 0.000114041 0.001343512 2 6 0.006827975 0.001449395 -0.001819984 3 6 -0.001830411 -0.004116186 -0.002321706 4 1 -0.000130284 -0.000308275 -0.001075361 5 1 0.000165485 -0.000671311 -0.001510255 6 6 0.000361199 0.000287845 0.001506755 7 8 0.000281108 0.000431882 -0.000247261 8 6 -0.000450297 0.000435752 0.002140003 9 8 -0.000648289 -0.000174039 -0.000307818 10 6 0.001406523 -0.014197082 0.002731527 11 6 -0.016353909 0.009351785 -0.005519503 12 6 0.003863086 0.020006192 0.002980763 13 6 0.008337541 -0.010917206 0.007491495 14 1 0.000418685 0.001207183 -0.001571447 15 1 0.000622380 0.000497711 -0.001096359 16 6 0.002883652 0.000148493 0.004373629 17 6 -0.004601118 0.003698756 -0.008796527 18 1 0.001406814 0.000910822 -0.001594175 19 1 -0.000130624 -0.000226453 0.000607277 20 1 -0.002624994 -0.003808728 0.003037198 21 1 0.000133607 -0.002020012 -0.001330012 22 1 0.001089370 -0.000717658 -0.000400549 23 1 -0.000485128 -0.001382904 0.001378800 ------------------------------------------------------------------- Cartesian Forces: Max 0.020006192 RMS 0.004741513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015822793 RMS 0.002456753 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. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06126 0.00047 0.00181 0.00233 0.00448 Eigenvalues --- 0.00963 0.01008 0.01355 0.01673 0.01929 Eigenvalues --- 0.01992 0.02132 0.02218 0.02495 0.02785 Eigenvalues --- 0.02852 0.02925 0.03148 0.03234 0.03538 Eigenvalues --- 0.03771 0.03897 0.04031 0.04582 0.04866 Eigenvalues --- 0.05495 0.05726 0.06383 0.07421 0.07726 Eigenvalues --- 0.08242 0.08964 0.09595 0.10539 0.11369 Eigenvalues --- 0.12132 0.14043 0.15201 0.15798 0.18115 Eigenvalues --- 0.24521 0.25887 0.26069 0.27976 0.28272 Eigenvalues --- 0.29385 0.31435 0.32301 0.32399 0.32783 Eigenvalues --- 0.33420 0.33748 0.35803 0.36120 0.36937 Eigenvalues --- 0.37694 0.41520 0.43410 0.47144 0.49694 Eigenvalues --- 0.80431 1.10698 1.11467 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D67 D68 1 0.62724 0.56927 0.13960 -0.13271 -0.13073 R3 D47 D61 D8 D6 1 -0.12641 -0.11972 0.11717 -0.10948 0.10711 RFO step: Lambda0=4.638655163D-05 Lambda=-6.90445477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06491447 RMS(Int)= 0.00221157 Iteration 2 RMS(Cart)= 0.00258711 RMS(Int)= 0.00059542 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00059541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 0.00027 0.00000 0.00052 0.00060 2.66526 R2 2.66348 0.00095 0.00000 -0.00068 -0.00061 2.66286 R3 2.65467 0.00197 0.00000 0.02787 0.02776 2.68243 R4 2.06551 0.00021 0.00000 0.00136 0.00136 2.06687 R5 2.81507 -0.00093 0.00000 -0.00397 -0.00400 2.81108 R6 4.10847 -0.00011 0.00000 -0.08422 -0.08337 4.02510 R7 2.06495 0.00042 0.00000 0.00107 0.00107 2.06602 R8 2.81342 -0.00100 0.00000 -0.00736 -0.00738 2.80604 R9 4.08892 0.00298 0.00000 0.04774 0.04688 4.13579 R10 2.30636 -0.00053 0.00000 0.00060 0.00060 2.30696 R11 2.30656 -0.00068 0.00000 0.00009 0.00009 2.30665 R12 2.60723 0.01582 0.00000 0.05966 0.05973 2.66697 R13 2.81455 -0.00283 0.00000 -0.00561 -0.00548 2.80907 R14 2.08275 0.00101 0.00000 0.00061 0.00061 2.08336 R15 2.66503 -0.01387 0.00000 -0.03623 -0.03587 2.62916 R16 2.81717 -0.00088 0.00000 0.00697 0.00653 2.82370 R17 2.08015 0.00063 0.00000 0.00287 0.00287 2.08302 R18 2.65126 -0.00437 0.00000 -0.01257 -0.01212 2.63913 R19 2.07655 0.00060 0.00000 -0.00097 -0.00097 2.07558 R20 2.07202 0.00082 0.00000 0.00455 0.00455 2.07656 R21 2.88471 -0.00669 0.00000 -0.00918 -0.00960 2.87511 R22 2.12386 -0.00031 0.00000 0.00224 0.00224 2.12610 R23 2.12852 0.00059 0.00000 0.00037 0.00037 2.12889 R24 2.12599 0.00066 0.00000 -0.00469 -0.00469 2.12130 R25 2.11729 0.00143 0.00000 0.00951 0.00951 2.12680 A1 1.88315 0.00081 0.00000 0.00248 0.00097 1.88412 A2 2.20524 -0.00025 0.00000 -0.01599 -0.01595 2.18929 A3 1.86831 -0.00040 0.00000 -0.00443 -0.00489 1.86342 A4 1.88426 -0.00120 0.00000 0.00834 0.00836 1.89262 A5 2.09034 0.00097 0.00000 0.01940 0.01976 2.11010 A6 1.53079 0.00095 0.00000 0.01398 0.01397 1.54476 A7 1.77417 -0.00034 0.00000 -0.02117 -0.02074 1.75343 A8 2.20083 -0.00134 0.00000 -0.01305 -0.01300 2.18783 A9 1.86946 0.00072 0.00000 -0.00330 -0.00364 1.86581 A10 1.86835 -0.00017 0.00000 -0.01439 -0.01539 1.85296 A11 2.09909 0.00065 0.00000 0.01702 0.01739 2.11647 A12 1.54019 0.00244 0.00000 0.03192 0.03233 1.57252 A13 1.76957 -0.00271 0.00000 -0.02143 -0.02117 1.74839 A14 1.90167 -0.00080 0.00000 0.00385 0.00274 1.90442 A15 2.02763 0.00038 0.00000 -0.00299 -0.00247 2.02516 A16 2.35388 0.00042 0.00000 -0.00084 -0.00032 2.35357 A17 1.90199 -0.00033 0.00000 0.00330 0.00219 1.90418 A18 2.02789 0.00006 0.00000 -0.00120 -0.00066 2.02723 A19 2.35331 0.00026 0.00000 -0.00208 -0.00154 2.35177 A20 1.57631 0.00280 0.00000 0.06407 0.06285 1.63916 A21 1.77463 -0.00301 0.00000 -0.07057 -0.07051 1.70413 A22 1.68693 0.00029 0.00000 0.00678 0.00594 1.69287 A23 2.10321 -0.00255 0.00000 -0.00926 -0.00788 2.09532 A24 2.09560 0.00298 0.00000 0.02191 0.02130 2.11691 A25 2.02490 -0.00042 0.00000 -0.01252 -0.01324 2.01166 A26 1.57146 0.00690 0.00000 0.10073 0.10099 1.67244 A27 1.78251 -0.00555 0.00000 -0.04084 -0.04113 1.74138 A28 1.72243 -0.00113 0.00000 -0.04701 -0.04991 1.67251 A29 2.09503 -0.00020 0.00000 -0.01766 -0.01722 2.07781 A30 2.08314 -0.00023 0.00000 0.03923 0.04032 2.12346 A31 2.03036 0.00031 0.00000 -0.02578 -0.02747 2.00289 A32 2.06061 -0.00245 0.00000 -0.00281 -0.00415 2.05646 A33 2.10521 0.00268 0.00000 -0.00421 -0.00490 2.10031 A34 2.10980 -0.00040 0.00000 -0.00227 -0.00309 2.10671 A35 2.05569 0.00291 0.00000 0.00048 -0.00011 2.05558 A36 2.11195 -0.00206 0.00000 -0.00796 -0.00849 2.10347 A37 2.10543 -0.00089 0.00000 -0.00032 -0.00068 2.10475 A38 1.99657 -0.00260 0.00000 -0.01386 -0.01453 1.98204 A39 1.92163 -0.00021 0.00000 -0.00702 -0.00692 1.91470 A40 1.86278 0.00216 0.00000 0.01550 0.01554 1.87832 A41 1.93238 0.00102 0.00000 -0.00890 -0.00931 1.92307 A42 1.89344 -0.00025 0.00000 0.01293 0.01351 1.90695 A43 1.84966 0.00012 0.00000 0.00418 0.00416 1.85382 A44 1.96144 0.00477 0.00000 0.01361 0.01265 1.97409 A45 1.83015 0.00204 0.00000 0.05429 0.05510 1.88526 A46 1.94867 -0.00481 0.00000 -0.04082 -0.04108 1.90759 A47 1.93556 -0.00352 0.00000 -0.01036 -0.00997 1.92559 A48 1.85704 0.00240 0.00000 0.02054 0.02018 1.87722 A49 3.89700 0.00124 0.00000 0.00325 0.00269 3.89968 A50 2.16453 -0.00008 0.00000 -0.04294 -0.04304 2.12149 D1 0.01945 -0.00025 0.00000 -0.08732 -0.08730 -0.06785 D2 -3.12036 0.00012 0.00000 -0.09720 -0.09715 3.06567 D3 -0.01765 0.00003 0.00000 0.08891 0.08896 0.07131 D4 3.12168 -0.00020 0.00000 0.09548 0.09562 -3.06589 D5 -0.01106 0.00022 0.00000 0.00010 -0.00001 -0.01106 D6 2.62976 0.00058 0.00000 0.00712 0.00723 2.63699 D7 -1.76690 -0.00225 0.00000 -0.02456 -0.02436 -1.79125 D8 -2.63791 -0.00070 0.00000 -0.00452 -0.00461 -2.64252 D9 0.00290 -0.00034 0.00000 0.00249 0.00263 0.00553 D10 1.88943 -0.00317 0.00000 -0.02919 -0.02896 1.86047 D11 1.74720 0.00039 0.00000 0.01791 0.01756 1.76476 D12 -1.89518 0.00075 0.00000 0.02493 0.02480 -1.87037 D13 -0.00864 -0.00208 0.00000 -0.00675 -0.00679 -0.01543 D14 0.00897 0.00020 0.00000 -0.05640 -0.05639 -0.04742 D15 -3.12975 0.00049 0.00000 -0.06471 -0.06481 3.08862 D16 -2.65825 -0.00026 0.00000 -0.04886 -0.04866 -2.70691 D17 0.48621 0.00004 0.00000 -0.05717 -0.05708 0.42913 D18 1.98317 -0.00142 0.00000 -0.05768 -0.05746 1.92571 D19 -1.15555 -0.00113 0.00000 -0.06599 -0.06588 -1.22143 D20 -1.03963 0.00024 0.00000 0.02124 0.02116 -1.01847 D21 1.06882 0.00105 0.00000 0.02302 0.02201 1.09082 D22 -3.12942 -0.00064 0.00000 -0.03222 -0.03127 3.12249 D23 1.18801 0.00009 0.00000 0.01109 0.01121 1.19922 D24 -2.98673 0.00091 0.00000 0.01287 0.01206 -2.97467 D25 -0.90179 -0.00079 0.00000 -0.04237 -0.04121 -0.94300 D26 -3.00184 0.00127 0.00000 0.03241 0.03270 -2.96913 D27 -0.89339 0.00208 0.00000 0.03419 0.03355 -0.85984 D28 1.19155 0.00038 0.00000 -0.02105 -0.01973 1.17183 D29 -0.01387 0.00038 0.00000 0.05216 0.05191 0.03804 D30 3.12547 -0.00009 0.00000 0.06466 0.06439 -3.09332 D31 2.66189 0.00003 0.00000 0.04882 0.04870 2.71059 D32 -0.48195 -0.00044 0.00000 0.06133 0.06118 -0.42077 D33 -1.96899 0.00144 0.00000 0.07798 0.07845 -1.89054 D34 1.17035 0.00098 0.00000 0.09048 0.09094 1.26129 D35 1.07304 -0.00356 0.00000 -0.03558 -0.03673 1.03632 D36 -1.04401 -0.00122 0.00000 -0.03244 -0.03224 -1.07625 D37 -3.10985 -0.00014 0.00000 -0.00409 -0.00421 -3.11406 D38 -1.15022 -0.00298 0.00000 -0.03045 -0.03144 -1.18166 D39 3.01591 -0.00064 0.00000 -0.02730 -0.02696 2.98895 D40 0.95006 0.00044 0.00000 0.00105 0.00108 0.95114 D41 3.02901 -0.00394 0.00000 -0.05297 -0.05406 2.97495 D42 0.91196 -0.00160 0.00000 -0.04982 -0.04958 0.86238 D43 -1.15389 -0.00052 0.00000 -0.02147 -0.02154 -1.17543 D44 -1.23695 0.00263 0.00000 0.04893 0.04934 -1.18761 D45 1.77388 0.00119 0.00000 -0.03104 -0.03037 1.74351 D46 0.57435 0.00043 0.00000 0.00390 0.00362 0.57798 D47 -2.69800 -0.00101 0.00000 -0.07607 -0.07609 -2.77409 D48 -2.94526 0.00039 0.00000 0.00170 0.00135 -2.94391 D49 0.06557 -0.00105 0.00000 -0.07827 -0.07836 -0.01279 D50 1.15122 0.00173 0.00000 0.05433 0.05326 1.20448 D51 -1.03782 0.00254 0.00000 0.08271 0.08192 -0.95590 D52 -3.03774 0.00134 0.00000 0.07292 0.07210 -2.96564 D53 -0.54825 0.00097 0.00000 0.02421 0.02404 -0.52421 D54 -2.73729 0.00178 0.00000 0.05259 0.05270 -2.68459 D55 1.54598 0.00058 0.00000 0.04281 0.04288 1.58886 D56 2.95672 0.00027 0.00000 0.01917 0.01903 2.97575 D57 0.76768 0.00108 0.00000 0.04755 0.04768 0.81537 D58 -1.23223 -0.00011 0.00000 0.03777 0.03787 -1.19437 D59 1.20640 -0.00145 0.00000 -0.03697 -0.03735 1.16905 D60 -1.78382 -0.00117 0.00000 0.02105 0.02028 -1.76354 D61 -0.60997 0.00093 0.00000 -0.04691 -0.04637 -0.65634 D62 2.68299 0.00120 0.00000 0.01111 0.01127 2.69426 D63 2.95175 0.00117 0.00000 -0.02964 -0.02804 2.92371 D64 -0.03847 0.00144 0.00000 0.02838 0.02959 -0.00887 D65 -1.11030 -0.00376 0.00000 -0.01721 -0.01672 -1.12703 D66 3.05280 -0.00189 0.00000 -0.01014 -0.01031 3.04249 D67 0.58587 0.00102 0.00000 0.07273 0.07302 0.65889 D68 -1.53421 0.00289 0.00000 0.07980 0.07943 -1.45478 D69 -2.96360 0.00067 0.00000 0.07107 0.07166 -2.89194 D70 1.19950 0.00254 0.00000 0.07815 0.07807 1.27758 D71 0.01169 -0.00024 0.00000 0.01371 0.01405 0.02574 D72 3.00250 -0.00062 0.00000 -0.04477 -0.04434 2.95817 D73 -2.99879 0.00096 0.00000 0.09405 0.09421 -2.90457 D74 -0.00797 0.00058 0.00000 0.03557 0.03582 0.02785 D75 -0.02397 0.00073 0.00000 -0.04919 -0.04927 -0.07323 D76 2.02693 0.00324 0.00000 0.00127 0.00082 2.02775 D77 -2.18850 0.00081 0.00000 -0.00626 -0.00622 -2.19472 D78 2.15941 -0.00075 0.00000 -0.07678 -0.07682 2.08259 D79 -2.07287 0.00176 0.00000 -0.02632 -0.02674 -2.09961 D80 -0.00512 -0.00067 0.00000 -0.03385 -0.03378 -0.03890 D81 -2.10100 -0.00019 0.00000 -0.06916 -0.06917 -2.17017 D82 -0.05010 0.00232 0.00000 -0.01869 -0.01909 -0.06918 D83 2.01766 -0.00011 0.00000 -0.02622 -0.02613 1.99153 Item Value Threshold Converged? Maximum Force 0.015823 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.372409 0.001800 NO RMS Displacement 0.064941 0.001200 NO Predicted change in Energy=-4.298662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.927878 0.147441 -0.017371 2 6 0 0.290240 2.383152 -0.424041 3 6 0 -0.886818 1.590332 -0.454030 4 1 0 0.435784 3.322924 -0.964335 5 1 0 -1.795467 1.827906 -1.013672 6 6 0 -0.466151 0.184259 -0.228409 7 8 0 -1.041302 -0.892121 -0.197778 8 6 0 1.427552 1.453983 -0.187411 9 8 0 2.639735 1.579606 -0.118407 10 6 0 -1.936236 1.986242 1.425279 11 6 0 0.310454 3.490550 1.395335 12 6 0 -2.063148 3.369414 1.175294 13 6 0 -0.899596 4.141776 1.177680 14 1 0 -3.008060 3.779975 0.794567 15 1 0 -0.917778 5.181507 0.822512 16 6 0 -0.882080 1.490251 2.348545 17 6 0 0.362411 2.365031 2.376791 18 1 0 -0.607531 0.433254 2.077997 19 1 0 -1.327876 1.444770 3.382148 20 1 0 0.483903 2.804255 3.402667 21 1 0 1.278772 1.748363 2.160806 22 1 0 1.276683 3.988558 1.212514 23 1 0 -2.778017 1.294417 1.257304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360162 0.000000 3 C 2.359179 1.419481 0.000000 4 H 3.350013 1.093742 2.238652 0.000000 5 H 3.351595 2.237440 1.093291 2.686261 0.000000 6 C 1.410393 2.333566 1.484893 3.347580 2.255060 7 O 2.234033 3.542825 2.500420 4.531665 2.938196 8 C 1.409127 1.487557 2.333663 2.253919 3.348190 9 O 2.234225 2.501845 3.542504 2.934647 4.531465 10 C 3.696698 2.921424 2.188567 3.622632 2.448136 11 C 3.681484 2.129992 2.909371 2.368934 3.605912 12 C 4.555195 3.011482 2.683949 3.290113 2.690627 13 C 4.552199 2.659695 3.028615 2.653675 3.310378 14 H 5.417208 3.783503 3.294419 3.893930 2.924155 15 H 5.427124 3.293022 3.811438 2.911922 3.922825 16 C 3.267513 3.139879 2.804365 4.008819 3.500398 17 C 3.312019 2.801820 3.189714 3.476502 4.054649 18 H 2.613377 3.296709 2.797854 4.323712 3.593698 19 H 4.281146 4.240982 3.864191 5.052709 4.437191 20 H 4.353439 3.854676 4.269262 4.397959 5.064863 21 H 2.725900 2.839293 3.398841 3.599497 4.419795 22 H 4.048266 2.495738 3.634500 2.426695 4.366054 23 H 4.083382 3.664214 2.567657 4.402163 2.531274 6 7 8 9 10 6 C 0.000000 7 O 1.220790 0.000000 8 C 2.280349 3.405811 0.000000 9 O 3.406703 4.434610 1.220628 0.000000 10 C 2.853591 3.423477 3.768174 4.846425 0.000000 11 C 3.764468 4.855209 2.810800 3.371746 2.703970 12 C 3.829621 4.592404 4.208423 5.195594 1.411299 13 C 4.222192 5.220353 3.808322 4.557568 2.404633 14 H 4.520725 5.165400 5.103838 6.129660 2.182677 15 H 5.126490 6.159968 4.518291 5.149264 3.407390 16 C 2.918785 3.490674 3.430275 4.300816 1.486496 17 C 3.497048 4.382676 2.922270 3.468301 2.516473 18 H 2.324112 2.669069 3.211779 4.084490 2.145523 19 H 3.920150 4.284746 4.509347 5.292825 2.119582 20 H 4.577302 5.380766 3.949983 4.306430 3.230524 21 H 3.346569 4.232944 2.371269 2.659984 3.306639 22 H 4.425655 5.584174 2.899417 3.071206 3.791753 23 H 2.963869 3.148712 4.449659 5.596959 1.102466 11 12 13 14 15 11 C 0.000000 12 C 2.386855 0.000000 13 C 1.391291 1.396568 0.000000 14 H 3.384852 1.098349 2.173314 0.000000 15 H 2.167030 2.172558 1.098870 2.516814 0.000000 16 C 2.516335 2.510516 2.898589 3.489623 3.994424 17 C 1.494238 2.887164 2.487439 3.983161 3.462255 18 H 3.264319 3.399225 3.827402 4.313962 4.921220 19 H 3.288884 3.019119 3.509550 3.869338 4.547870 20 H 2.128490 3.430461 2.941700 4.466321 3.777994 21 H 2.135135 3.842847 3.382344 4.936697 4.289795 22 H 1.102286 3.396940 2.181944 4.310128 2.528021 23 H 3.792190 2.196219 3.412076 2.538709 4.331167 16 17 18 19 20 16 C 0.000000 17 C 1.521445 0.000000 18 H 1.125085 2.182161 0.000000 19 H 1.126560 2.171333 1.800797 0.000000 20 H 2.168799 1.122542 2.927050 2.265207 0.000000 21 H 2.184296 1.125454 2.300980 2.894556 1.813544 22 H 3.491756 2.197106 4.115763 4.238147 2.613015 23 H 2.196300 3.501678 2.475105 2.576912 4.185966 21 22 23 21 H 0.000000 22 H 2.432640 0.000000 23 H 4.180899 4.868367 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 8 0 -2.053794 -0.030570 0.300529 2 6 0 -0.266895 -0.699127 -1.088856 3 6 0 -0.303774 0.719871 -1.092308 4 1 0 0.114755 -1.325560 -1.900149 5 1 0 0.054165 1.360016 -1.903098 6 6 0 -1.450929 1.124017 -0.240481 7 8 0 -1.961647 2.189325 0.067116 8 6 0 -1.399254 -1.155745 -0.239098 9 8 0 -1.858668 -2.244089 0.068113 10 6 0 1.362291 1.375806 0.166184 11 6 0 1.385879 -1.327223 0.098873 12 6 0 2.339449 0.737026 -0.626840 13 6 0 2.354894 -0.659362 -0.643191 14 1 0 2.926140 1.312963 -1.355167 15 1 0 2.975216 -1.203334 -1.369009 16 6 0 0.908851 0.750297 1.436145 17 6 0 0.973486 -0.769713 1.422453 18 1 0 -0.135920 1.092269 1.675567 19 1 0 1.565595 1.142731 2.263080 20 1 0 1.714273 -1.116451 2.191288 21 1 0 -0.027610 -1.206082 1.694546 22 1 0 1.206812 -2.408042 -0.022786 23 1 0 1.175451 2.459087 0.082376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2284718 0.8768079 0.6712147 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 470.6726196991 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) = -0.488876954951E-01 A.U. after 15 cycles Convg = 0.9129D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000595474 -0.000522555 -0.002258366 2 6 -0.006232869 0.000558092 0.001218410 3 6 0.001306357 0.007623601 0.004235391 4 1 0.000496260 -0.001608632 -0.002175536 5 1 0.000704538 -0.001032763 0.000665531 6 6 -0.000583200 -0.000390553 -0.001044453 7 8 0.000083208 0.000118536 0.000622871 8 6 0.000237927 -0.000185283 0.000106974 9 8 -0.000024777 0.000008394 0.000423709 10 6 0.001173792 0.012541116 -0.008632414 11 6 0.008630836 -0.006841043 0.004717051 12 6 0.004798657 -0.015589902 0.000432651 13 6 -0.009299473 -0.000755464 -0.006204001 14 1 -0.000716393 0.000594579 0.002282251 15 1 -0.000826274 0.000960576 0.000674716 16 6 -0.000223737 0.000255298 0.003259264 17 6 0.000508926 -0.000496905 -0.004900752 18 1 0.000358483 0.000160734 0.002053211 19 1 0.000370312 0.000204679 -0.000066292 20 1 0.000842616 0.000369953 0.000724945 21 1 -0.000836175 -0.001093648 0.003674924 22 1 -0.000628121 0.002728929 0.000633257 23 1 -0.000736365 0.002392260 -0.000443339 ------------------------------------------------------------------- Cartesian Forces: Max 0.015589902 RMS 0.003776223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015602767 RMS 0.001878699 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. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06172 -0.00111 0.00181 0.00353 0.00418 Eigenvalues --- 0.00966 0.01111 0.01341 0.01871 0.01948 Eigenvalues --- 0.02111 0.02180 0.02210 0.02655 0.02810 Eigenvalues --- 0.02859 0.02930 0.03151 0.03225 0.03556 Eigenvalues --- 0.03863 0.03898 0.04042 0.04580 0.04880 Eigenvalues --- 0.05540 0.05789 0.06668 0.07168 0.07788 Eigenvalues --- 0.08222 0.08934 0.09385 0.10531 0.11351 Eigenvalues --- 0.12135 0.14000 0.15198 0.15882 0.18144 Eigenvalues --- 0.24525 0.26042 0.26059 0.28233 0.28449 Eigenvalues --- 0.30853 0.31494 0.32345 0.32484 0.32993 Eigenvalues --- 0.33471 0.33751 0.35804 0.36109 0.37079 Eigenvalues --- 0.37699 0.41666 0.43397 0.47155 0.49634 Eigenvalues --- 0.80731 1.10697 1.11468 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D68 D62 1 -0.63404 -0.56192 0.14070 0.13846 -0.13795 R3 D61 D47 D8 D6 1 0.12517 -0.12072 0.11141 0.10701 -0.10494 RFO step: Lambda0=7.328455833D-05 Lambda=-3.44476527D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.06065483 RMS(Int)= 0.00278502 Iteration 2 RMS(Cart)= 0.00294334 RMS(Int)= 0.00046410 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00046405 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66526 -0.00018 0.00000 -0.00657 -0.00683 2.65843 R2 2.66286 -0.00062 0.00000 0.00420 0.00425 2.66711 R3 2.68243 -0.00406 0.00000 -0.02091 -0.02074 2.66169 R4 2.06687 -0.00024 0.00000 -0.00260 -0.00260 2.06427 R5 2.81108 0.00049 0.00000 -0.00355 -0.00325 2.80782 R6 4.02510 -0.00016 0.00000 0.18136 0.18135 4.20646 R7 2.06602 -0.00115 0.00000 -0.00289 -0.00289 2.06313 R8 2.80604 0.00063 0.00000 0.00851 0.00829 2.81433 R9 4.13579 -0.00356 0.00000 -0.11527 -0.11523 4.02056 R10 2.30696 -0.00013 0.00000 0.00022 0.00022 2.30718 R11 2.30665 0.00000 0.00000 0.00030 0.00030 2.30696 R12 2.66697 -0.01560 0.00000 -0.03941 -0.03987 2.62709 R13 2.80907 0.00381 0.00000 0.01302 0.01349 2.82256 R14 2.08336 -0.00087 0.00000 0.00045 0.00045 2.08381 R15 2.62916 0.00591 0.00000 0.01614 0.01632 2.64548 R16 2.82370 -0.00012 0.00000 -0.02745 -0.02772 2.79599 R17 2.08302 0.00058 0.00000 -0.00016 -0.00016 2.08286 R18 2.63913 -0.00421 0.00000 -0.00258 -0.00289 2.63624 R19 2.07558 0.00005 0.00000 0.00397 0.00397 2.07955 R20 2.07656 0.00070 0.00000 0.00128 0.00128 2.07784 R21 2.87511 -0.00060 0.00000 0.00196 0.00221 2.87732 R22 2.12610 -0.00056 0.00000 -0.00134 -0.00134 2.12476 R23 2.12889 -0.00022 0.00000 -0.00206 -0.00206 2.12683 R24 2.12130 0.00090 0.00000 0.02027 0.02027 2.14157 R25 2.12680 -0.00079 0.00000 0.00686 0.00686 2.13366 A1 1.88412 -0.00092 0.00000 -0.00785 -0.00859 1.87553 A2 2.18929 -0.00050 0.00000 0.00841 0.00915 2.19844 A3 1.86342 0.00086 0.00000 0.00185 0.00089 1.86431 A4 1.89262 -0.00065 0.00000 -0.02919 -0.02973 1.86289 A5 2.11010 -0.00074 0.00000 -0.00426 -0.00413 2.10596 A6 1.54476 0.00132 0.00000 0.03509 0.03509 1.57985 A7 1.75343 -0.00018 0.00000 -0.02266 -0.02227 1.73115 A8 2.18783 0.00075 0.00000 0.02752 0.02758 2.21541 A9 1.86581 -0.00024 0.00000 0.00016 0.00047 1.86628 A10 1.85296 0.00088 0.00000 0.03505 0.03475 1.88771 A11 2.11647 -0.00078 0.00000 -0.02274 -0.02322 2.09325 A12 1.57252 -0.00132 0.00000 -0.01589 -0.01646 1.55606 A13 1.74839 0.00114 0.00000 -0.03134 -0.03163 1.71676 A14 1.90442 0.00042 0.00000 -0.00029 -0.00112 1.90330 A15 2.02516 -0.00037 0.00000 0.00369 0.00406 2.02922 A16 2.35357 -0.00006 0.00000 -0.00354 -0.00318 2.35039 A17 1.90418 -0.00008 0.00000 0.00133 0.00130 1.90548 A18 2.02723 -0.00003 0.00000 -0.00498 -0.00499 2.02223 A19 2.35177 0.00011 0.00000 0.00359 0.00358 2.35534 A20 1.63916 -0.00206 0.00000 -0.00245 -0.00274 1.63642 A21 1.70413 0.00327 0.00000 0.02698 0.02688 1.73101 A22 1.69287 0.00016 0.00000 -0.00658 -0.00665 1.68622 A23 2.09532 0.00104 0.00000 0.00050 0.00030 2.09562 A24 2.11691 -0.00194 0.00000 -0.01925 -0.01921 2.09770 A25 2.01166 0.00045 0.00000 0.01227 0.01229 2.02395 A26 1.67244 -0.00508 0.00000 -0.07118 -0.07066 1.60179 A27 1.74138 0.00448 0.00000 0.02135 0.01941 1.76079 A28 1.67251 0.00131 0.00000 0.02190 0.02122 1.69373 A29 2.07781 -0.00124 0.00000 -0.01433 -0.01464 2.06317 A30 2.12346 0.00034 0.00000 -0.00800 -0.00827 2.11519 A31 2.00289 0.00075 0.00000 0.03537 0.03541 2.03830 A32 2.05646 0.00305 0.00000 0.01848 0.01787 2.07433 A33 2.10031 -0.00136 0.00000 -0.00050 -0.00026 2.10004 A34 2.10671 -0.00143 0.00000 -0.01929 -0.01893 2.08778 A35 2.05558 -0.00111 0.00000 -0.00294 -0.00299 2.05259 A36 2.10347 0.00145 0.00000 0.00313 0.00307 2.10654 A37 2.10475 -0.00014 0.00000 0.00421 0.00411 2.10886 A38 1.98204 -0.00022 0.00000 -0.01455 -0.01515 1.96689 A39 1.91470 0.00175 0.00000 0.00962 0.00937 1.92408 A40 1.87832 -0.00050 0.00000 0.00413 0.00426 1.88258 A41 1.92307 -0.00122 0.00000 -0.02544 -0.02551 1.89756 A42 1.90695 0.00061 0.00000 0.01518 0.01564 1.92259 A43 1.85382 -0.00043 0.00000 0.01386 0.01383 1.86765 A44 1.97409 -0.00176 0.00000 0.02162 0.02098 1.99507 A45 1.88526 -0.00005 0.00000 0.00896 0.00913 1.89439 A46 1.90759 0.00053 0.00000 -0.02685 -0.02707 1.88052 A47 1.92559 -0.00049 0.00000 -0.02598 -0.02632 1.89927 A48 1.87722 -0.00111 0.00000 -0.07091 -0.07411 1.80311 A49 3.89968 -0.00225 0.00000 -0.00436 -0.00534 3.89434 A50 2.12149 0.00218 0.00000 0.11153 0.11083 2.23232 D1 -0.06785 0.00044 0.00000 -0.06502 -0.06472 -0.13256 D2 3.06567 0.00020 0.00000 -0.07858 -0.07826 2.98741 D3 0.07131 -0.00066 0.00000 0.05579 0.05570 0.12701 D4 -3.06589 -0.00027 0.00000 0.06632 0.06612 -2.99977 D5 -0.01106 -0.00036 0.00000 -0.00651 -0.00637 -0.01743 D6 2.63699 -0.00119 0.00000 -0.00481 -0.00483 2.63216 D7 -1.79125 0.00034 0.00000 -0.02566 -0.02612 -1.81738 D8 -2.64252 0.00053 0.00000 -0.01648 -0.01633 -2.65885 D9 0.00553 -0.00030 0.00000 -0.01478 -0.01478 -0.00926 D10 1.86047 0.00123 0.00000 -0.03563 -0.03608 1.82439 D11 1.76476 0.00063 0.00000 0.02071 0.02051 1.78527 D12 -1.87037 -0.00021 0.00000 0.02241 0.02205 -1.84832 D13 -0.01543 0.00133 0.00000 0.00156 0.00076 -0.01467 D14 -0.04742 0.00056 0.00000 -0.02478 -0.02473 -0.07215 D15 3.08862 0.00006 0.00000 -0.03811 -0.03801 3.05062 D16 -2.70691 0.00135 0.00000 -0.03857 -0.03865 -2.74555 D17 0.42913 0.00085 0.00000 -0.05190 -0.05192 0.37721 D18 1.92571 0.00006 0.00000 -0.06534 -0.06564 1.86008 D19 -1.22143 -0.00044 0.00000 -0.07867 -0.07891 -1.30034 D20 -1.01847 0.00085 0.00000 -0.00616 -0.00643 -1.02490 D21 1.09082 -0.00078 0.00000 -0.03493 -0.03562 1.05521 D22 3.12249 0.00121 0.00000 0.01123 0.01121 3.13370 D23 1.19922 0.00070 0.00000 0.01047 0.01028 1.20950 D24 -2.97467 -0.00093 0.00000 -0.01830 -0.01891 -2.99358 D25 -0.94300 0.00106 0.00000 0.02785 0.02791 -0.91509 D26 -2.96913 0.00020 0.00000 0.01130 0.01088 -2.95826 D27 -0.85984 -0.00143 0.00000 -0.01747 -0.01832 -0.87816 D28 1.17183 0.00056 0.00000 0.02868 0.02851 1.20034 D29 0.03804 -0.00005 0.00000 0.04985 0.05001 0.08805 D30 -3.09332 0.00026 0.00000 0.06698 0.06703 -3.02628 D31 2.71059 -0.00033 0.00000 0.06834 0.06821 2.77880 D32 -0.42077 -0.00002 0.00000 0.08547 0.08524 -0.33553 D33 -1.89054 -0.00139 0.00000 0.02392 0.02447 -1.86607 D34 1.26129 -0.00108 0.00000 0.04105 0.04149 1.30278 D35 1.03632 0.00169 0.00000 0.00675 0.00691 1.04323 D36 -1.07625 0.00051 0.00000 0.00240 0.00268 -1.07357 D37 -3.11406 -0.00065 0.00000 -0.01437 -0.01416 -3.12822 D38 -1.18166 0.00118 0.00000 -0.02450 -0.02439 -1.20605 D39 2.98895 0.00000 0.00000 -0.02885 -0.02862 2.96033 D40 0.95114 -0.00117 0.00000 -0.04563 -0.04546 0.90568 D41 2.97495 0.00213 0.00000 0.00568 0.00517 2.98012 D42 0.86238 0.00095 0.00000 0.00132 0.00094 0.86332 D43 -1.17543 -0.00022 0.00000 -0.01545 -0.01590 -1.19133 D44 -1.18761 -0.00171 0.00000 -0.01228 -0.01238 -1.19999 D45 1.74351 -0.00051 0.00000 -0.02154 -0.02161 1.72190 D46 0.57798 0.00106 0.00000 0.01789 0.01751 0.59548 D47 -2.77409 0.00226 0.00000 0.00864 0.00827 -2.76582 D48 -2.94391 -0.00025 0.00000 0.00059 0.00051 -2.94340 D49 -0.01279 0.00095 0.00000 -0.00866 -0.00872 -0.02151 D50 1.20448 -0.00172 0.00000 0.06192 0.06132 1.26580 D51 -0.95590 -0.00131 0.00000 0.09837 0.09816 -0.85774 D52 -2.96564 -0.00144 0.00000 0.07475 0.07436 -2.89128 D53 -0.52421 -0.00151 0.00000 0.04831 0.04805 -0.47615 D54 -2.68459 -0.00110 0.00000 0.08476 0.08489 -2.59969 D55 1.58886 -0.00123 0.00000 0.06113 0.06109 1.64995 D56 2.97575 0.00024 0.00000 0.07107 0.07084 3.04659 D57 0.81537 0.00065 0.00000 0.10751 0.10768 0.92305 D58 -1.19437 0.00052 0.00000 0.08389 0.08387 -1.11050 D59 1.16905 0.00180 0.00000 0.02128 0.02116 1.19021 D60 -1.76354 0.00076 0.00000 -0.00263 -0.00294 -1.76648 D61 -0.65634 -0.00008 0.00000 0.04261 0.04261 -0.61373 D62 2.69426 -0.00112 0.00000 0.01870 0.01851 2.71277 D63 2.92371 0.00015 0.00000 -0.00030 0.00020 2.92391 D64 -0.00887 -0.00089 0.00000 -0.02421 -0.02390 -0.03278 D65 -1.12703 0.00193 0.00000 0.09995 0.09995 -1.02707 D66 3.04249 0.00243 0.00000 0.11379 0.11431 -3.12638 D67 0.65889 -0.00173 0.00000 0.02449 0.02426 0.68315 D68 -1.45478 -0.00124 0.00000 0.03833 0.03861 -1.41616 D69 -2.89194 -0.00200 0.00000 0.05496 0.05483 -2.83711 D70 1.27758 -0.00151 0.00000 0.06880 0.06919 1.34677 D71 0.02574 -0.00040 0.00000 -0.05840 -0.05868 -0.03294 D72 2.95817 0.00084 0.00000 -0.03461 -0.03468 2.92349 D73 -2.90457 -0.00162 0.00000 -0.05150 -0.05183 -2.95640 D74 0.02785 -0.00037 0.00000 -0.02771 -0.02783 0.00003 D75 -0.07323 0.00023 0.00000 -0.06757 -0.06765 -0.14089 D76 2.02775 -0.00062 0.00000 -0.06080 -0.06161 1.96614 D77 -2.19472 -0.00195 0.00000 -0.17910 -0.17848 -2.37320 D78 2.08259 0.00144 0.00000 -0.08506 -0.08497 1.99761 D79 -2.09961 0.00058 0.00000 -0.07829 -0.07894 -2.17855 D80 -0.03890 -0.00074 0.00000 -0.19659 -0.19581 -0.23471 D81 -2.17017 0.00058 0.00000 -0.07400 -0.07403 -2.24419 D82 -0.06918 -0.00027 0.00000 -0.06723 -0.06799 -0.13717 D83 1.99153 -0.00160 0.00000 -0.18553 -0.18486 1.80667 Item Value Threshold Converged? Maximum Force 0.015603 0.000450 NO RMS Force 0.001879 0.000300 NO Maximum Displacement 0.424334 0.001800 NO RMS Displacement 0.060663 0.001200 NO Predicted change in Energy=-2.164402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.882003 0.152750 0.025260 2 6 0 0.274882 2.379848 -0.473493 3 6 0 -0.907194 1.614268 -0.451641 4 1 0 0.431029 3.302878 -1.036429 5 1 0 -1.839961 1.832586 -0.975307 6 6 0 -0.504282 0.201200 -0.209040 7 8 0 -1.092079 -0.868825 -0.196520 8 6 0 1.400163 1.440168 -0.231724 9 8 0 2.617201 1.535552 -0.224916 10 6 0 -1.897026 1.975504 1.396705 11 6 0 0.340260 3.512824 1.441446 12 6 0 -2.028146 3.339932 1.164764 13 6 0 -0.882485 4.135916 1.164965 14 1 0 -2.975410 3.750181 0.783476 15 1 0 -0.913795 5.168651 0.788824 16 6 0 -0.846392 1.472896 2.331854 17 6 0 0.354628 2.404486 2.421504 18 1 0 -0.491306 0.456426 2.007932 19 1 0 -1.317759 1.349108 3.346332 20 1 0 0.371917 2.846336 3.464945 21 1 0 1.298684 1.786195 2.385354 22 1 0 1.297461 4.028538 1.260753 23 1 0 -2.749039 1.298427 1.218940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361634 0.000000 3 C 2.358961 1.408508 0.000000 4 H 3.354679 1.092366 2.232537 0.000000 5 H 3.351428 2.241400 1.091761 2.706084 0.000000 6 C 1.406779 2.328849 1.489280 3.343619 2.243351 7 O 2.233786 3.535417 2.503003 4.519781 2.909202 8 C 1.411374 1.485835 2.324343 2.248658 3.347433 9 O 2.232855 2.502215 3.532557 2.925977 4.529636 10 C 3.595316 2.894533 2.127591 3.619655 2.376999 11 C 3.686349 2.225961 2.957100 2.488410 3.662958 12 C 4.463807 2.984893 2.616719 3.300632 2.624388 13 C 4.503105 2.666049 2.995452 2.695442 3.286769 14 H 5.328793 3.744621 3.219496 3.887926 2.838967 15 H 5.382117 3.283872 3.764629 2.936189 3.885778 16 C 3.170254 3.154329 2.787746 4.040541 3.471868 17 C 3.330229 2.896200 3.235986 3.573548 4.084313 18 H 2.430882 3.231728 2.750102 4.268621 3.551394 19 H 4.159297 4.264974 3.829292 5.107258 4.379842 20 H 4.398526 3.967156 4.300438 4.524853 5.063194 21 H 2.900312 3.094123 3.597777 3.842103 4.598618 22 H 4.089106 2.602202 3.690731 2.560143 4.434590 23 H 3.990227 3.630139 2.506590 4.383760 2.434435 6 7 8 9 10 6 C 0.000000 7 O 1.220909 0.000000 8 C 2.272106 3.397640 0.000000 9 O 3.394760 4.420474 1.220789 0.000000 10 C 2.768810 3.358053 3.716157 4.816789 0.000000 11 C 3.795288 4.892176 2.866844 3.445407 2.714923 12 C 3.749818 4.521389 4.160839 5.173611 1.390199 13 C 4.184843 5.190858 3.798457 4.576184 2.397994 14 H 4.436984 5.083556 5.050983 6.099077 2.165280 15 H 5.083207 6.119951 4.505275 5.166721 3.395945 16 C 2.861886 3.454952 3.408813 4.305517 1.493636 17 C 3.537224 4.434138 3.010426 3.588568 2.510814 18 H 2.231653 2.641369 3.092161 3.976548 2.158065 19 H 3.823625 4.185924 4.494205 5.317188 2.128138 20 H 4.611143 5.417752 4.086558 4.513816 3.191249 21 H 3.534653 4.408055 2.641804 2.935101 3.350497 22 H 4.478290 5.640719 2.989597 3.188088 3.799761 23 H 2.877841 3.073439 4.397771 5.562147 1.102706 11 12 13 14 15 11 C 0.000000 12 C 2.390773 0.000000 13 C 1.399925 1.395037 0.000000 14 H 3.388648 1.100452 2.162097 0.000000 15 H 2.177231 2.174240 1.099547 2.502467 0.000000 16 C 2.522355 2.498892 2.907680 3.480835 4.005507 17 C 1.479572 2.851678 2.471272 3.947555 3.451833 18 H 3.217760 3.374525 3.795030 4.303357 4.885671 19 H 3.325551 3.037642 3.565687 3.883451 4.614428 20 H 2.130670 3.360770 2.920008 4.383128 3.769327 21 H 2.188786 3.869333 3.430457 4.969017 4.345685 22 H 1.102200 3.397507 2.184690 4.308446 2.532238 23 H 3.807471 2.165726 3.396805 2.500394 4.304852 16 17 18 19 20 16 C 0.000000 17 C 1.522612 0.000000 18 H 1.124377 2.163697 0.000000 19 H 1.125468 2.183120 1.808652 0.000000 20 H 2.157432 1.133270 2.929115 2.260701 0.000000 21 H 2.168495 1.129084 2.261591 2.821400 1.774349 22 H 3.503523 2.207673 4.064228 4.285833 2.666964 23 H 2.211127 3.507461 2.535514 2.564552 4.144989 21 22 23 21 H 0.000000 22 H 2.508552 0.000000 23 H 4.240578 4.881539 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 8 0 -2.001488 -0.051191 0.365649 2 6 0 -0.284337 -0.702443 -1.119134 3 6 0 -0.311017 0.705609 -1.095262 4 1 0 0.072319 -1.323388 -1.944051 5 1 0 0.030538 1.381651 -1.881550 6 6 0 -1.443637 1.103024 -0.213678 7 8 0 -1.975102 2.163499 0.075381 8 6 0 -1.390540 -1.168268 -0.243333 9 8 0 -1.870790 -2.255560 0.035021 10 6 0 1.289327 1.378331 0.134774 11 6 0 1.447165 -1.331996 0.130053 12 6 0 2.266375 0.774743 -0.648624 13 6 0 2.343021 -0.617946 -0.674536 14 1 0 2.826581 1.364192 -1.390051 15 1 0 2.956406 -1.134636 -1.426730 16 6 0 0.875143 0.754342 1.427074 17 6 0 1.071056 -0.755560 1.439785 18 1 0 -0.205794 0.979809 1.639113 19 1 0 1.478228 1.230596 2.249356 20 1 0 1.890777 -0.991240 2.185984 21 1 0 0.157674 -1.237537 1.896144 22 1 0 1.312985 -2.419272 0.008926 23 1 0 1.083994 2.456840 0.031738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225926 0.8803658 0.6775874 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 470.8690287890 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) = -0.470099501103E-01 A.U. after 15 cycles Convg = 0.6644D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002169387 -0.000898839 -0.004881511 2 6 -0.000539722 -0.000607906 -0.000025547 3 6 0.000295009 -0.000097209 -0.002553031 4 1 -0.000007470 0.000678753 0.002503709 5 1 0.000340737 0.000944448 -0.002731083 6 6 -0.001615899 -0.002900440 -0.002259238 7 8 -0.000357998 0.000420981 0.001123152 8 6 0.003036670 0.001636805 0.003264154 9 8 -0.000744119 0.000501157 0.001213246 10 6 -0.000072829 -0.004976754 0.005714697 11 6 -0.006063816 0.005100962 -0.003853421 12 6 -0.004004796 0.003989098 -0.003756439 13 6 0.011100039 -0.002527283 -0.000833371 14 1 -0.000885396 0.000307553 0.001539128 15 1 -0.000435832 -0.000295352 0.000590541 16 6 -0.001890483 0.002876154 -0.003705826 17 6 0.004288807 -0.009449243 0.013954984 18 1 -0.002210053 -0.001214015 0.004464027 19 1 0.001181469 0.000565287 -0.000617734 20 1 -0.000677451 0.003030439 -0.003779292 21 1 -0.001355893 0.003508712 -0.006563537 22 1 -0.001178838 -0.000236171 -0.000065348 23 1 -0.000371520 -0.000357138 0.001257741 ------------------------------------------------------------------- Cartesian Forces: Max 0.013954984 RMS 0.003510807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007545789 RMS 0.001612955 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. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06196 -0.00238 0.00198 0.00401 0.00769 Eigenvalues --- 0.00966 0.01101 0.01423 0.01890 0.01958 Eigenvalues --- 0.02112 0.02186 0.02513 0.02662 0.02806 Eigenvalues --- 0.02842 0.02968 0.03152 0.03539 0.03819 Eigenvalues --- 0.03849 0.04023 0.04273 0.04591 0.05093 Eigenvalues --- 0.05667 0.05783 0.06794 0.07174 0.07769 Eigenvalues --- 0.08229 0.09006 0.09496 0.10498 0.11332 Eigenvalues --- 0.12115 0.13915 0.15197 0.15875 0.18152 Eigenvalues --- 0.24543 0.26012 0.26070 0.28153 0.28551 Eigenvalues --- 0.31030 0.31489 0.32343 0.32489 0.33114 Eigenvalues --- 0.33500 0.33769 0.35798 0.36098 0.37164 Eigenvalues --- 0.37692 0.41713 0.43372 0.47220 0.49563 Eigenvalues --- 0.80721 1.10695 1.11467 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D67 D68 1 0.64737 0.55036 0.13815 -0.13701 -0.13374 R3 D61 D47 D8 D6 1 -0.12653 0.12380 -0.11076 -0.10941 0.10517 RFO step: Lambda0=6.988817711D-05 Lambda=-5.57599051D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.05763946 RMS(Int)= 0.00189920 Iteration 2 RMS(Cart)= 0.00263944 RMS(Int)= 0.00037008 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00037008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65843 0.00230 0.00000 0.00994 0.01020 2.66863 R2 2.66711 0.00059 0.00000 -0.00502 -0.00475 2.66236 R3 2.66169 0.00195 0.00000 0.00090 0.00020 2.66189 R4 2.06427 -0.00072 0.00000 -0.00004 -0.00004 2.06424 R5 2.80782 0.00104 0.00000 0.00773 0.00764 2.81546 R6 4.20646 -0.00233 0.00000 -0.13887 -0.13904 4.06742 R7 2.06313 0.00121 0.00000 0.00018 0.00018 2.06331 R8 2.81433 0.00177 0.00000 -0.00324 -0.00334 2.81099 R9 4.02056 0.00755 0.00000 0.21590 0.21584 4.23640 R10 2.30718 -0.00019 0.00000 -0.00034 -0.00034 2.30685 R11 2.30696 -0.00070 0.00000 -0.00009 -0.00009 2.30687 R12 2.62709 0.00421 0.00000 -0.00193 -0.00115 2.62594 R13 2.82256 0.00034 0.00000 -0.00758 -0.00795 2.81461 R14 2.08381 0.00030 0.00000 0.00014 0.00014 2.08395 R15 2.64548 -0.00742 0.00000 -0.00794 -0.00778 2.63769 R16 2.79599 0.00280 0.00000 0.02197 0.02185 2.81784 R17 2.08286 -0.00112 0.00000 0.00014 0.00014 2.08300 R18 2.63624 0.00237 0.00000 -0.00274 -0.00175 2.63449 R19 2.07955 0.00034 0.00000 0.00126 0.00126 2.08081 R20 2.07784 -0.00047 0.00000 0.00174 0.00174 2.07958 R21 2.87732 0.00154 0.00000 -0.00196 -0.00256 2.87476 R22 2.12476 -0.00089 0.00000 -0.00134 -0.00134 2.12342 R23 2.12683 -0.00111 0.00000 -0.00002 -0.00002 2.12681 R24 2.14157 -0.00231 0.00000 -0.00610 -0.00610 2.13547 R25 2.13366 -0.00284 0.00000 -0.01035 -0.01035 2.12331 A1 1.87553 0.00078 0.00000 0.00176 0.00181 1.87734 A2 2.19844 0.00072 0.00000 0.00988 0.00977 2.20821 A3 1.86431 0.00030 0.00000 0.00220 0.00231 1.86662 A4 1.86289 0.00180 0.00000 0.04123 0.04099 1.90388 A5 2.10596 -0.00059 0.00000 -0.01582 -0.01588 2.09008 A6 1.57985 -0.00276 0.00000 -0.02439 -0.02451 1.55533 A7 1.73115 0.00030 0.00000 -0.00945 -0.00965 1.72150 A8 2.21541 -0.00025 0.00000 0.00218 0.00225 2.21766 A9 1.86628 -0.00001 0.00000 -0.00065 -0.00046 1.86582 A10 1.88771 -0.00252 0.00000 -0.04616 -0.04634 1.84137 A11 2.09325 -0.00024 0.00000 -0.00148 -0.00176 2.09149 A12 1.55606 0.00143 0.00000 0.01837 0.01812 1.57418 A13 1.71676 0.00221 0.00000 0.02894 0.02940 1.74616 A14 1.90330 -0.00073 0.00000 -0.00038 -0.00071 1.90259 A15 2.02922 0.00069 0.00000 -0.00215 -0.00201 2.02721 A16 2.35039 0.00005 0.00000 0.00230 0.00244 2.35283 A17 1.90548 -0.00010 0.00000 -0.00186 -0.00222 1.90326 A18 2.02223 0.00036 0.00000 0.00631 0.00642 2.02866 A19 2.35534 -0.00028 0.00000 -0.00469 -0.00457 2.35078 A20 1.63642 -0.00231 0.00000 -0.04546 -0.04529 1.59113 A21 1.73101 0.00202 0.00000 -0.01549 -0.01542 1.71559 A22 1.68622 0.00116 0.00000 0.04007 0.03963 1.72585 A23 2.09562 -0.00023 0.00000 0.00895 0.00774 2.10337 A24 2.09770 0.00020 0.00000 -0.01992 -0.01918 2.07852 A25 2.02395 -0.00026 0.00000 0.01917 0.01933 2.04328 A26 1.60179 -0.00052 0.00000 -0.01057 -0.01102 1.59077 A27 1.76079 0.00182 0.00000 0.06731 0.06805 1.82883 A28 1.69373 -0.00103 0.00000 -0.02509 -0.02568 1.66805 A29 2.06317 0.00115 0.00000 -0.01008 -0.01092 2.05224 A30 2.11519 -0.00109 0.00000 -0.01150 -0.01122 2.10397 A31 2.03830 -0.00016 0.00000 0.00955 0.00950 2.04780 A32 2.07433 -0.00185 0.00000 -0.00308 -0.00317 2.07116 A33 2.10004 0.00080 0.00000 0.00854 0.00850 2.10855 A34 2.08778 0.00122 0.00000 -0.00171 -0.00173 2.08605 A35 2.05259 0.00174 0.00000 0.00593 0.00510 2.05769 A36 2.10654 -0.00041 0.00000 0.00325 0.00346 2.11000 A37 2.10886 -0.00117 0.00000 -0.00432 -0.00409 2.10477 A38 1.96689 -0.00024 0.00000 0.00719 0.00574 1.97263 A39 1.92408 0.00026 0.00000 0.00992 0.01018 1.93426 A40 1.88258 0.00085 0.00000 0.00040 0.00099 1.88357 A41 1.89756 0.00100 0.00000 -0.00107 -0.00059 1.89697 A42 1.92259 -0.00061 0.00000 -0.00390 -0.00365 1.91894 A43 1.86765 -0.00135 0.00000 -0.01363 -0.01386 1.85379 A44 1.99507 -0.00055 0.00000 -0.01585 -0.01664 1.97843 A45 1.89439 -0.00277 0.00000 -0.02415 -0.02417 1.87021 A46 1.88052 0.00203 0.00000 0.01015 0.00972 1.89024 A47 1.89927 0.00254 0.00000 0.03483 0.03497 1.93424 A48 1.80311 0.00219 0.00000 0.03255 0.03142 1.83453 A49 3.89434 0.00199 0.00000 0.01898 0.01833 3.91267 A50 2.23232 -0.00233 0.00000 -0.02576 -0.02577 2.20654 D1 -0.13256 0.00134 0.00000 0.00120 0.00129 -0.13128 D2 2.98741 0.00153 0.00000 -0.00763 -0.00755 2.97986 D3 0.12701 -0.00190 0.00000 -0.01601 -0.01604 0.11098 D4 -2.99977 -0.00063 0.00000 -0.00214 -0.00211 -3.00189 D5 -0.01743 0.00086 0.00000 -0.03528 -0.03532 -0.05276 D6 2.63216 -0.00026 0.00000 -0.03579 -0.03593 2.59623 D7 -1.81738 0.00120 0.00000 -0.02207 -0.02174 -1.83911 D8 -2.65885 0.00018 0.00000 -0.02255 -0.02243 -2.68129 D9 -0.00926 -0.00094 0.00000 -0.02305 -0.02305 -0.03230 D10 1.82439 0.00052 0.00000 -0.00933 -0.00885 1.81554 D11 1.78527 -0.00098 0.00000 -0.02920 -0.02914 1.75613 D12 -1.84832 -0.00210 0.00000 -0.02970 -0.02975 -1.87807 D13 -0.01467 -0.00064 0.00000 -0.01598 -0.01555 -0.03023 D14 -0.07215 0.00179 0.00000 0.02469 0.02471 -0.04745 D15 3.05062 0.00019 0.00000 0.00719 0.00728 3.05790 D16 -2.74555 0.00072 0.00000 0.02810 0.02817 -2.71738 D17 0.37721 -0.00088 0.00000 0.01061 0.01074 0.38796 D18 1.86008 0.00394 0.00000 0.06636 0.06609 1.92616 D19 -1.30034 0.00234 0.00000 0.04887 0.04866 -1.25168 D20 -1.02490 -0.00117 0.00000 0.00118 0.00213 -1.02276 D21 1.05521 0.00015 0.00000 -0.00208 -0.00163 1.05358 D22 3.13370 0.00014 0.00000 0.01741 0.01756 -3.13193 D23 1.20950 -0.00103 0.00000 0.01247 0.01296 1.22246 D24 -2.99358 0.00029 0.00000 0.00921 0.00920 -2.98438 D25 -0.91509 0.00028 0.00000 0.02870 0.02839 -0.88670 D26 -2.95826 -0.00213 0.00000 -0.00942 -0.00846 -2.96672 D27 -0.87816 -0.00081 0.00000 -0.01268 -0.01222 -0.89037 D28 1.20034 -0.00082 0.00000 0.00681 0.00697 1.20730 D29 0.08805 -0.00028 0.00000 0.01396 0.01390 0.10195 D30 -3.02628 -0.00053 0.00000 0.02518 0.02518 -3.00111 D31 2.77880 -0.00132 0.00000 0.01471 0.01466 2.79346 D32 -0.33553 -0.00157 0.00000 0.02594 0.02594 -0.30959 D33 -1.86607 0.00160 0.00000 0.05289 0.05292 -1.81316 D34 1.30278 0.00135 0.00000 0.06412 0.06419 1.36697 D35 1.04323 0.00018 0.00000 0.01877 0.01898 1.06221 D36 -1.07357 0.00059 0.00000 0.02269 0.02259 -1.05098 D37 -3.12822 0.00015 0.00000 -0.00358 -0.00369 -3.13191 D38 -1.20605 0.00049 0.00000 0.02022 0.02057 -1.18549 D39 2.96033 0.00090 0.00000 0.02415 0.02417 2.98450 D40 0.90568 0.00046 0.00000 -0.00212 -0.00210 0.90358 D41 2.98012 0.00035 0.00000 0.01679 0.01643 2.99655 D42 0.86332 0.00076 0.00000 0.02071 0.02004 0.88336 D43 -1.19133 0.00032 0.00000 -0.00556 -0.00624 -1.19757 D44 -1.19999 -0.00072 0.00000 0.03986 0.03983 -1.16016 D45 1.72190 0.00031 0.00000 0.05889 0.05906 1.78096 D46 0.59548 0.00019 0.00000 -0.00420 -0.00436 0.59113 D47 -2.76582 0.00122 0.00000 0.01483 0.01488 -2.75094 D48 -2.94340 -0.00072 0.00000 0.02373 0.02323 -2.92017 D49 -0.02151 0.00031 0.00000 0.04276 0.04247 0.02096 D50 1.26580 -0.00154 0.00000 0.01654 0.01678 1.28258 D51 -0.85774 -0.00285 0.00000 0.00582 0.00606 -0.85168 D52 -2.89128 -0.00187 0.00000 0.01650 0.01655 -2.87473 D53 -0.47615 0.00002 0.00000 0.07760 0.07792 -0.39823 D54 -2.59969 -0.00129 0.00000 0.06688 0.06719 -2.53250 D55 1.64995 -0.00031 0.00000 0.07756 0.07769 1.72764 D56 3.04659 0.00079 0.00000 0.05930 0.05926 3.10585 D57 0.92305 -0.00052 0.00000 0.04859 0.04854 0.97158 D58 -1.11050 0.00046 0.00000 0.05926 0.05904 -1.05146 D59 1.19021 0.00190 0.00000 0.07736 0.07779 1.26800 D60 -1.76648 0.00111 0.00000 0.04858 0.04885 -1.71763 D61 -0.61373 -0.00008 0.00000 0.00774 0.00791 -0.60582 D62 2.71277 -0.00087 0.00000 -0.02104 -0.02103 2.69174 D63 2.92391 0.00023 0.00000 0.03980 0.03977 2.96369 D64 -0.03278 -0.00057 0.00000 0.01103 0.01083 -0.02194 D65 -1.02707 -0.00061 0.00000 0.04196 0.04236 -0.98471 D66 -3.12638 -0.00085 0.00000 0.05670 0.05729 -3.06909 D67 0.68315 0.00013 0.00000 0.06519 0.06483 0.74798 D68 -1.41616 -0.00011 0.00000 0.07993 0.07977 -1.33639 D69 -2.83711 -0.00039 0.00000 0.03000 0.02949 -2.80761 D70 1.34677 -0.00063 0.00000 0.04473 0.04443 1.39120 D71 -0.03294 -0.00005 0.00000 -0.03704 -0.03700 -0.06994 D72 2.92349 0.00084 0.00000 -0.00738 -0.00731 2.91618 D73 -2.95640 -0.00101 0.00000 -0.05725 -0.05730 -3.01370 D74 0.00003 -0.00013 0.00000 -0.02759 -0.02761 -0.02758 D75 -0.14089 0.00071 0.00000 -0.10194 -0.10160 -0.24249 D76 1.96614 -0.00171 0.00000 -0.13552 -0.13576 1.83038 D77 -2.37320 0.00304 0.00000 -0.07618 -0.07583 -2.44903 D78 1.99761 0.00160 0.00000 -0.08527 -0.08511 1.91250 D79 -2.17855 -0.00082 0.00000 -0.11884 -0.11927 -2.29782 D80 -0.23471 0.00393 0.00000 -0.05950 -0.05934 -0.29404 D81 -2.24419 0.00022 0.00000 -0.10455 -0.10415 -2.34835 D82 -0.13717 -0.00221 0.00000 -0.13812 -0.13831 -0.27548 D83 1.80667 0.00254 0.00000 -0.07879 -0.07838 1.72829 Item Value Threshold Converged? Maximum Force 0.007546 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.346899 0.001800 NO RMS Displacement 0.058909 0.001200 NO Predicted change in Energy=-2.948503D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.884316 0.138916 -0.036469 2 6 0 0.272648 2.380725 -0.454666 3 6 0 -0.906015 1.610199 -0.489791 4 1 0 0.454517 3.315344 -0.990048 5 1 0 -1.832058 1.847809 -1.017177 6 6 0 -0.500146 0.190459 -0.310055 7 8 0 -1.075101 -0.884113 -0.380091 8 6 0 1.400172 1.438724 -0.207559 9 8 0 2.614997 1.548014 -0.157865 10 6 0 -1.921365 1.978414 1.474689 11 6 0 0.347457 3.468215 1.401280 12 6 0 -2.030175 3.335484 1.196334 13 6 0 -0.865235 4.096869 1.114133 14 1 0 -2.985516 3.767371 0.859801 15 1 0 -0.888961 5.113226 0.692841 16 6 0 -0.844099 1.474305 2.371219 17 6 0 0.346800 2.416821 2.458660 18 1 0 -0.481346 0.466285 2.032202 19 1 0 -1.288214 1.320858 3.393897 20 1 0 0.307320 2.946977 3.455843 21 1 0 1.311691 1.841216 2.470947 22 1 0 1.304154 3.973595 1.190720 23 1 0 -2.802488 1.330130 1.335140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.361087 0.000000 3 C 2.361241 1.408613 0.000000 4 H 3.344209 1.092348 2.238040 0.000000 5 H 3.355710 2.242812 1.091856 2.717134 0.000000 6 C 1.412176 2.327099 1.487513 3.337466 2.240718 7 O 2.236958 3.532868 2.502442 4.510789 2.905557 8 C 1.408858 1.489879 2.329712 2.242377 3.357103 9 O 2.235073 2.503617 3.537170 2.912672 4.539228 10 C 3.679565 2.949229 2.241807 3.675203 2.496883 11 C 3.666002 2.152386 2.932502 2.398599 3.636610 12 C 4.498011 2.990043 2.661458 3.309738 2.674333 13 C 4.477745 2.588640 2.959352 2.603863 3.245843 14 H 5.380017 3.777067 3.286200 3.931932 2.922025 15 H 5.331056 3.183185 3.697311 2.805250 3.804805 16 C 3.250791 3.170859 2.864905 4.046473 3.549196 17 C 3.421030 2.914493 3.303566 3.565464 4.141574 18 H 2.500321 3.227708 2.801666 4.257578 3.609950 19 H 4.228982 4.286145 3.913160 5.121919 4.475602 20 H 4.518227 3.951445 4.339030 4.463553 5.078682 21 H 3.060655 3.151173 3.706421 3.858275 4.695765 22 H 4.048088 2.511680 3.646177 2.431240 4.385157 23 H 4.110089 3.709935 2.646775 4.467175 2.596752 6 7 8 9 10 6 C 0.000000 7 O 1.220731 0.000000 8 C 2.275935 3.398870 0.000000 9 O 3.401505 4.425093 1.220743 0.000000 10 C 2.898612 3.514318 3.762158 4.840357 0.000000 11 C 3.793518 4.913218 2.795605 3.355569 2.715225 12 C 3.808067 4.604593 4.163640 5.158152 1.389589 13 C 4.173924 5.204511 3.734257 4.497405 2.394423 14 H 4.509980 5.179123 5.078987 6.109577 2.170454 15 H 5.038909 6.095400 4.421857 5.070716 3.391782 16 C 2.992623 3.631144 3.418789 4.285679 1.489427 17 C 3.652367 4.580009 3.029025 3.570119 2.510970 18 H 2.358516 2.827592 3.082577 3.943840 2.161252 19 H 3.951975 4.376106 4.495754 5.282203 2.125234 20 H 4.736283 5.594884 4.109704 4.510139 3.135302 21 H 3.706983 4.610055 2.710022 2.948766 3.385854 22 H 4.451959 5.632551 2.896545 3.069273 3.803335 23 H 3.050622 3.290708 4.478177 5.623672 1.102781 11 12 13 14 15 11 C 0.000000 12 C 2.390137 0.000000 13 C 1.395808 1.394113 0.000000 14 H 3.389897 1.101116 2.160751 0.000000 15 H 2.176390 2.171691 1.100469 2.496947 0.000000 16 C 2.517194 2.500223 2.908359 3.482557 4.007582 17 C 1.491135 2.843839 2.469685 3.935056 3.451930 18 H 3.177509 3.365984 3.764487 4.306107 4.853256 19 H 3.355158 3.072215 3.616970 3.909975 4.673025 20 H 2.120031 3.274172 2.860200 4.272617 3.709165 21 H 2.172801 3.876280 3.415834 4.977133 4.325573 22 H 1.102276 3.394844 2.174238 4.307354 2.521189 23 H 3.807616 2.153410 3.384766 2.489897 4.287884 16 17 18 19 20 16 C 0.000000 17 C 1.521257 0.000000 18 H 1.123666 2.161547 0.000000 19 H 1.125457 2.179237 1.798762 0.000000 20 H 2.161235 1.130043 2.966914 2.278997 0.000000 21 H 2.189064 1.123605 2.301720 2.807511 1.789271 22 H 3.500717 2.224352 4.024590 4.314090 2.679254 23 H 2.220256 3.515851 2.572902 2.555698 4.096643 21 22 23 21 H 0.000000 22 H 2.487183 0.000000 23 H 4.298574 4.886028 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 8 0 -2.019619 -0.091914 0.383107 2 6 0 -0.284787 -0.664345 -1.112693 3 6 0 -0.364244 0.741642 -1.079896 4 1 0 0.067283 -1.276295 -1.946232 5 1 0 -0.045961 1.437081 -1.859133 6 6 0 -1.513538 1.089539 -0.201951 7 8 0 -2.101393 2.122459 0.076770 8 6 0 -1.358037 -1.181023 -0.217752 9 8 0 -1.781699 -2.291048 0.062549 10 6 0 1.336505 1.407749 0.219895 11 6 0 1.423890 -1.299538 0.031736 12 6 0 2.259954 0.834588 -0.645949 13 6 0 2.279906 -0.552967 -0.779528 14 1 0 2.831763 1.455984 -1.352602 15 1 0 2.839896 -1.028793 -1.598693 16 6 0 0.937419 0.706769 1.471993 17 6 0 1.166342 -0.795945 1.411426 18 1 0 -0.144427 0.896901 1.708815 19 1 0 1.527769 1.151183 2.320897 20 1 0 2.078675 -1.041209 2.031499 21 1 0 0.320755 -1.348940 1.903022 22 1 0 1.279069 -2.377228 -0.148888 23 1 0 1.166409 2.496536 0.178227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153502 0.8660026 0.6710745 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 469.4380896304 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) = -0.475696675153E-01 A.U. after 15 cycles Convg = 0.5777D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000130325 -0.000410507 -0.003968968 2 6 -0.002353769 -0.005939886 -0.003849646 3 6 0.005070272 -0.000074896 -0.002332372 4 1 -0.000904403 0.000760390 -0.000348917 5 1 -0.000053198 0.001563682 0.002233826 6 6 -0.001180884 -0.000013081 0.001808998 7 8 0.000483610 0.001109740 0.001951353 8 6 0.001086840 -0.001033841 0.001239333 9 8 -0.001052247 0.000381155 0.001673947 10 6 -0.002899919 0.002319697 0.001936565 11 6 -0.003622783 0.005353294 0.004365385 12 6 -0.006412549 -0.004015029 -0.003513485 13 6 0.008939525 0.004558548 0.002549049 14 1 -0.000121671 -0.000916126 0.000381889 15 1 -0.000114722 -0.000741544 0.000056946 16 6 0.001048238 -0.000911158 -0.003590601 17 6 0.002290894 0.000873837 0.003189841 18 1 -0.002056601 -0.001573012 0.000348879 19 1 0.000477600 0.001167765 -0.000100025 20 1 0.000276150 0.000870218 -0.001716642 21 1 -0.001453597 -0.000617439 -0.004040051 22 1 0.000100010 -0.000799812 0.001744796 23 1 0.002322876 -0.001911995 -0.000020101 ------------------------------------------------------------------- Cartesian Forces: Max 0.008939525 RMS 0.002584720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007321996 RMS 0.001212630 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. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06134 -0.00388 0.00211 0.00635 0.00906 Eigenvalues --- 0.00985 0.01095 0.01408 0.01891 0.01958 Eigenvalues --- 0.02143 0.02200 0.02511 0.02694 0.02807 Eigenvalues --- 0.02845 0.03149 0.03167 0.03605 0.03821 Eigenvalues --- 0.03886 0.04075 0.04380 0.04627 0.05312 Eigenvalues --- 0.05724 0.05843 0.07089 0.07342 0.07792 Eigenvalues --- 0.08283 0.09268 0.09768 0.10546 0.11361 Eigenvalues --- 0.12124 0.13945 0.15214 0.15871 0.18283 Eigenvalues --- 0.24577 0.25985 0.26072 0.28176 0.28548 Eigenvalues --- 0.31007 0.31476 0.32357 0.32486 0.33110 Eigenvalues --- 0.33500 0.33798 0.35803 0.36081 0.37171 Eigenvalues --- 0.37688 0.41704 0.43362 0.47245 0.49709 Eigenvalues --- 0.80897 1.10697 1.11484 Eigenvectors required to have negative eigenvalues: R6 R9 D62 R3 D61 1 0.62130 0.58930 0.13281 -0.12560 0.12440 D67 D68 D8 D47 D31 1 -0.12303 -0.11698 -0.11376 -0.10973 0.10028 RFO step: Lambda0=3.381797866D-04 Lambda=-4.04298664D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09388809 RMS(Int)= 0.00395405 Iteration 2 RMS(Cart)= 0.00502811 RMS(Int)= 0.00120658 Iteration 3 RMS(Cart)= 0.00001321 RMS(Int)= 0.00120654 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66863 -0.00073 0.00000 -0.00178 -0.00178 2.66685 R2 2.66236 -0.00064 0.00000 0.00179 0.00109 2.66345 R3 2.66189 -0.00309 0.00000 -0.00317 -0.00429 2.65760 R4 2.06424 0.00067 0.00000 0.00390 0.00390 2.06814 R5 2.81546 0.00080 0.00000 0.00366 0.00321 2.81867 R6 4.06742 0.00451 0.00000 0.07493 0.07403 4.14145 R7 2.06331 -0.00069 0.00000 -0.00274 -0.00274 2.06057 R8 2.81099 -0.00047 0.00000 -0.00447 -0.00377 2.80723 R9 4.23640 -0.00059 0.00000 -0.11678 -0.11685 4.11955 R10 2.30685 -0.00132 0.00000 -0.00135 -0.00135 2.30550 R11 2.30687 -0.00094 0.00000 -0.00203 -0.00203 2.30484 R12 2.62594 -0.00050 0.00000 0.00492 0.00547 2.63141 R13 2.81461 -0.00166 0.00000 -0.01808 -0.01752 2.79709 R14 2.08395 -0.00073 0.00000 -0.00293 -0.00293 2.08102 R15 2.63769 -0.00256 0.00000 0.00369 0.00365 2.64134 R16 2.81784 -0.00244 0.00000 0.01607 0.01630 2.83414 R17 2.08300 -0.00061 0.00000 -0.00130 -0.00130 2.08170 R18 2.63449 0.00732 0.00000 0.01435 0.01489 2.64938 R19 2.08081 -0.00037 0.00000 -0.00252 -0.00252 2.07828 R20 2.07958 -0.00070 0.00000 -0.00346 -0.00346 2.07612 R21 2.87476 0.00100 0.00000 0.00475 0.00583 2.88059 R22 2.12342 0.00064 0.00000 0.00436 0.00436 2.12778 R23 2.12681 -0.00044 0.00000 0.00260 0.00260 2.12940 R24 2.13547 -0.00112 0.00000 -0.01511 -0.01511 2.12037 R25 2.12331 -0.00098 0.00000 -0.00964 -0.00964 2.11366 A1 1.87734 -0.00033 0.00000 0.01227 0.00645 1.88379 A2 2.20821 -0.00020 0.00000 -0.01789 -0.01621 2.19199 A3 1.86662 0.00013 0.00000 0.00133 -0.00070 1.86592 A4 1.90388 -0.00019 0.00000 -0.02059 -0.02221 1.88167 A5 2.09008 0.00043 0.00000 0.00920 0.00930 2.09938 A6 1.55533 0.00011 0.00000 0.01285 0.01311 1.56844 A7 1.72150 -0.00064 0.00000 0.02487 0.02625 1.74775 A8 2.21766 -0.00020 0.00000 -0.00929 -0.00765 2.21001 A9 1.86582 0.00038 0.00000 0.00626 0.00449 1.87031 A10 1.84137 0.00117 0.00000 0.02581 0.02413 1.86550 A11 2.09149 0.00046 0.00000 0.01602 0.01579 2.10728 A12 1.57418 -0.00100 0.00000 -0.01947 -0.01887 1.55531 A13 1.74616 -0.00152 0.00000 -0.03327 -0.03169 1.71446 A14 1.90259 0.00023 0.00000 0.00157 -0.00101 1.90158 A15 2.02721 -0.00047 0.00000 -0.00437 -0.00313 2.02409 A16 2.35283 0.00024 0.00000 0.00333 0.00455 2.35738 A17 1.90326 -0.00022 0.00000 0.00000 -0.00425 1.89901 A18 2.02866 0.00030 0.00000 -0.00139 0.00065 2.02931 A19 2.35078 -0.00007 0.00000 0.00199 0.00402 2.35480 A20 1.59113 0.00137 0.00000 0.04200 0.04276 1.63389 A21 1.71559 -0.00245 0.00000 -0.05917 -0.06008 1.65551 A22 1.72585 0.00013 0.00000 -0.00517 -0.00733 1.71852 A23 2.10337 0.00071 0.00000 0.00376 0.00305 2.10641 A24 2.07852 0.00043 0.00000 0.03487 0.03487 2.11340 A25 2.04328 -0.00078 0.00000 -0.02981 -0.02948 2.01380 A26 1.59077 0.00139 0.00000 0.03857 0.03841 1.62918 A27 1.82883 -0.00340 0.00000 -0.04872 -0.04910 1.77974 A28 1.66805 0.00120 0.00000 0.03778 0.03658 1.70464 A29 2.05224 0.00121 0.00000 -0.00668 -0.00748 2.04476 A30 2.10397 -0.00002 0.00000 0.02314 0.02202 2.12599 A31 2.04780 -0.00085 0.00000 -0.02695 -0.02534 2.02246 A32 2.07116 -0.00083 0.00000 -0.00908 -0.00998 2.06117 A33 2.10855 -0.00049 0.00000 0.00271 0.00215 2.11070 A34 2.08605 0.00145 0.00000 0.01831 0.01771 2.10376 A35 2.05769 -0.00082 0.00000 0.00566 0.00491 2.06260 A36 2.11000 0.00051 0.00000 0.00090 0.00114 2.11113 A37 2.10477 0.00021 0.00000 -0.00321 -0.00302 2.10175 A38 1.97263 0.00017 0.00000 0.02750 0.02394 1.99658 A39 1.93426 -0.00162 0.00000 -0.02528 -0.02503 1.90923 A40 1.88357 0.00070 0.00000 0.01120 0.01268 1.89624 A41 1.89697 0.00175 0.00000 0.03098 0.03294 1.92991 A42 1.91894 -0.00093 0.00000 -0.04150 -0.04109 1.87785 A43 1.85379 -0.00013 0.00000 -0.00601 -0.00623 1.84756 A44 1.97843 0.00093 0.00000 -0.03969 -0.04131 1.93712 A45 1.87021 -0.00113 0.00000 -0.04033 -0.03935 1.83087 A46 1.89024 0.00039 0.00000 0.04584 0.04381 1.93405 A47 1.93424 -0.00158 0.00000 0.00847 0.00863 1.94287 A48 1.83453 0.00214 0.00000 0.07477 0.07237 1.90691 A49 3.91267 -0.00065 0.00000 -0.03123 -0.03268 3.87999 A50 2.20654 -0.00135 0.00000 -0.07649 -0.07627 2.13028 D1 -0.13128 0.00137 0.00000 0.14891 0.14969 0.01841 D2 2.97986 0.00129 0.00000 0.16354 0.16456 -3.13876 D3 0.11098 -0.00128 0.00000 -0.17549 -0.17604 -0.06506 D4 -3.00189 -0.00148 0.00000 -0.19305 -0.19395 3.08735 D5 -0.05276 -0.00047 0.00000 -0.08639 -0.08637 -0.13913 D6 2.59623 0.00105 0.00000 -0.05340 -0.05372 2.54250 D7 -1.83911 -0.00003 0.00000 -0.07781 -0.07775 -1.91686 D8 -2.68129 -0.00136 0.00000 -0.07565 -0.07534 -2.75663 D9 -0.03230 0.00017 0.00000 -0.04267 -0.04269 -0.07499 D10 1.81554 -0.00091 0.00000 -0.06708 -0.06672 1.74882 D11 1.75613 -0.00060 0.00000 -0.09598 -0.09556 1.66057 D12 -1.87807 0.00093 0.00000 -0.06300 -0.06291 -1.94098 D13 -0.03023 -0.00015 0.00000 -0.08740 -0.08694 -0.11716 D14 -0.04745 0.00066 0.00000 0.13643 0.13633 0.08889 D15 3.05790 0.00092 0.00000 0.15849 0.15889 -3.06640 D16 -2.71738 0.00006 0.00000 0.15559 0.15539 -2.56199 D17 0.38796 0.00032 0.00000 0.17765 0.17795 0.56591 D18 1.92616 0.00023 0.00000 0.12430 0.12240 2.04856 D19 -1.25168 0.00049 0.00000 0.14637 0.14495 -1.10673 D20 -1.02276 -0.00047 0.00000 0.09358 0.09270 -0.93006 D21 1.05358 0.00066 0.00000 0.09042 0.08753 1.14111 D22 -3.13193 -0.00072 0.00000 0.06233 0.05987 -3.07206 D23 1.22246 -0.00069 0.00000 0.07435 0.07503 1.29749 D24 -2.98438 0.00044 0.00000 0.07118 0.06986 -2.91452 D25 -0.88670 -0.00093 0.00000 0.04310 0.04220 -0.84450 D26 -2.96672 -0.00027 0.00000 0.08754 0.08921 -2.87751 D27 -0.89037 0.00086 0.00000 0.08438 0.08404 -0.80634 D28 1.20730 -0.00052 0.00000 0.05629 0.05638 1.26368 D29 0.10195 -0.00092 0.00000 -0.06400 -0.06422 0.03773 D30 -3.00111 -0.00080 0.00000 -0.08231 -0.08292 -3.08403 D31 2.79346 0.00026 0.00000 -0.04214 -0.04153 2.75193 D32 -0.30959 0.00037 0.00000 -0.06045 -0.06024 -0.36983 D33 -1.81316 -0.00171 0.00000 -0.08104 -0.07943 -1.89259 D34 1.36697 -0.00160 0.00000 -0.09935 -0.09813 1.26884 D35 1.06221 0.00015 0.00000 0.06179 0.06306 1.12527 D36 -1.05098 -0.00055 0.00000 0.05691 0.06025 -0.99073 D37 -3.13191 0.00087 0.00000 0.10476 0.10633 -3.02557 D38 -1.18549 0.00045 0.00000 0.07277 0.07273 -1.11276 D39 2.98450 -0.00025 0.00000 0.06789 0.06992 3.05442 D40 0.90358 0.00117 0.00000 0.11575 0.11600 1.01958 D41 2.99655 0.00035 0.00000 0.06404 0.06294 3.05949 D42 0.88336 -0.00035 0.00000 0.05916 0.06013 0.94348 D43 -1.19757 0.00107 0.00000 0.10701 0.10621 -1.09136 D44 -1.16016 0.00006 0.00000 0.01893 0.01991 -1.14025 D45 1.78096 0.00098 0.00000 0.08890 0.08929 1.87025 D46 0.59113 -0.00188 0.00000 -0.02436 -0.02407 0.56706 D47 -2.75094 -0.00097 0.00000 0.04560 0.04531 -2.70563 D48 -2.92017 -0.00093 0.00000 -0.00351 -0.00277 -2.92294 D49 0.02096 -0.00001 0.00000 0.06645 0.06661 0.08756 D50 1.28258 0.00081 0.00000 0.12113 0.12182 1.40440 D51 -0.85168 -0.00039 0.00000 0.07980 0.08033 -0.77136 D52 -2.87473 0.00024 0.00000 0.09427 0.09417 -2.78056 D53 -0.39823 0.00053 0.00000 0.10681 0.10754 -0.29070 D54 -2.53250 -0.00067 0.00000 0.06548 0.06605 -2.46645 D55 1.72764 -0.00003 0.00000 0.07995 0.07989 1.80753 D56 3.10585 -0.00064 0.00000 0.07327 0.07458 -3.10276 D57 0.97158 -0.00184 0.00000 0.03193 0.03308 1.00467 D58 -1.05146 -0.00121 0.00000 0.04641 0.04693 -1.00453 D59 1.26800 -0.00229 0.00000 -0.03685 -0.03792 1.23008 D60 -1.71763 -0.00161 0.00000 -0.06078 -0.06137 -1.77900 D61 -0.60582 0.00061 0.00000 -0.00128 -0.00155 -0.60736 D62 2.69174 0.00129 0.00000 -0.02521 -0.02499 2.66674 D63 2.96369 -0.00005 0.00000 0.03238 0.03197 2.99566 D64 -0.02194 0.00062 0.00000 0.00845 0.00852 -0.01342 D65 -0.98471 -0.00094 0.00000 0.06622 0.06510 -0.91961 D66 -3.06909 -0.00122 0.00000 0.06001 0.05981 -3.00928 D67 0.74798 -0.00082 0.00000 0.08157 0.07992 0.82790 D68 -1.33639 -0.00110 0.00000 0.07536 0.07463 -1.26176 D69 -2.80761 0.00001 0.00000 0.06126 0.05991 -2.74771 D70 1.39120 -0.00027 0.00000 0.05505 0.05461 1.44581 D71 -0.06994 0.00092 0.00000 -0.03525 -0.03487 -0.10481 D72 2.91618 0.00027 0.00000 -0.01101 -0.01117 2.90501 D73 -3.01370 0.00024 0.00000 -0.10251 -0.10215 -3.11585 D74 -0.02758 -0.00041 0.00000 -0.07828 -0.07845 -0.10603 D75 -0.24249 0.00056 0.00000 -0.12841 -0.12799 -0.37048 D76 1.83038 -0.00002 0.00000 -0.17232 -0.17393 1.65645 D77 -2.44903 0.00191 0.00000 -0.05192 -0.05172 -2.50075 D78 1.91250 -0.00012 0.00000 -0.11930 -0.11823 1.79427 D79 -2.29782 -0.00070 0.00000 -0.16321 -0.16416 -2.46198 D80 -0.29404 0.00123 0.00000 -0.04281 -0.04196 -0.33600 D81 -2.34835 0.00020 0.00000 -0.13183 -0.13057 -2.47892 D82 -0.27548 -0.00038 0.00000 -0.17574 -0.17650 -0.45198 D83 1.72829 0.00156 0.00000 -0.05535 -0.05430 1.67399 Item Value Threshold Converged? Maximum Force 0.007322 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.460737 0.001800 NO RMS Displacement 0.094055 0.001200 NO Predicted change in Energy=-3.365536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.819226 0.059627 -0.096188 2 6 0 0.310536 2.337575 -0.440914 3 6 0 -0.901927 1.625906 -0.476335 4 1 0 0.539558 3.235107 -1.023773 5 1 0 -1.817800 1.926185 -0.986230 6 6 0 -0.572572 0.189363 -0.290217 7 8 0 -1.211625 -0.849889 -0.287042 8 6 0 1.383829 1.350680 -0.126464 9 8 0 2.582818 1.420668 0.085947 10 6 0 -1.893501 1.968892 1.434534 11 6 0 0.333701 3.531382 1.396809 12 6 0 -2.052686 3.333434 1.207168 13 6 0 -0.900384 4.127527 1.122361 14 1 0 -3.041127 3.756497 0.975825 15 1 0 -0.958276 5.151674 0.728952 16 6 0 -0.767038 1.465658 2.252280 17 6 0 0.360845 2.470528 2.456592 18 1 0 -0.371742 0.513911 1.798707 19 1 0 -1.159071 1.182106 3.269953 20 1 0 0.230530 3.025026 3.423311 21 1 0 1.359695 1.967217 2.451757 22 1 0 1.285070 4.057297 1.218475 23 1 0 -2.734706 1.269474 1.308475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359374 0.000000 3 C 2.357988 1.406341 0.000000 4 H 3.319985 1.094413 2.228698 0.000000 5 H 3.351137 2.235268 1.090405 2.696631 0.000000 6 C 1.411234 2.327531 1.485520 3.324378 2.247571 7 O 2.233383 3.535615 2.502260 4.505175 2.926243 8 C 1.409436 1.491576 2.328699 2.251449 3.364645 9 O 2.235142 2.506305 3.535779 2.949335 4.557471 10 C 3.653395 2.917364 2.179972 3.683253 2.422324 11 C 3.810231 2.191561 2.943855 2.447320 3.589497 12 C 4.545815 3.048398 2.659715 3.421476 2.616585 13 C 4.581455 2.667224 2.968828 2.734180 3.183349 14 H 5.451458 3.905655 3.350278 4.134192 2.948937 15 H 5.456126 3.301155 3.726518 2.998130 3.752920 16 C 3.163615 3.028976 2.736643 3.945968 3.435714 17 C 3.541079 2.900992 3.303035 3.567837 4.110453 18 H 2.283727 2.967685 2.587169 4.025142 3.441145 19 H 4.062577 4.155164 3.781237 5.053339 4.370660 20 H 4.639723 3.925713 4.295024 4.462755 4.984692 21 H 3.228472 3.099266 3.715529 3.789391 4.681657 22 H 4.233995 2.580840 3.683341 2.501892 4.362357 23 H 4.008396 3.670789 2.582956 4.474806 2.556883 6 7 8 9 10 6 C 0.000000 7 O 1.220018 0.000000 8 C 2.281003 3.406562 0.000000 9 O 3.407946 4.437605 1.219668 0.000000 10 C 2.808263 3.372581 3.682362 4.707087 0.000000 11 C 3.851815 4.941550 2.859824 3.351418 2.720887 12 C 3.783924 4.521088 4.185634 5.138454 1.392484 13 C 4.196662 5.182466 3.806320 4.531438 2.396547 14 H 4.518968 5.114754 5.155894 6.154408 2.173245 15 H 5.080551 6.092224 4.545850 5.183938 3.391548 16 C 2.851498 3.465194 3.209030 3.989556 1.480159 17 C 3.690520 4.585341 2.995453 3.414576 2.525533 18 H 2.123504 2.629772 2.736512 3.533437 2.136666 19 H 3.742236 4.096825 4.246223 4.918998 2.127717 20 H 4.740912 5.555312 4.090775 4.386938 3.095506 21 H 3.796425 4.695614 2.651024 2.718787 3.408523 22 H 4.548395 5.707936 3.023970 3.149378 3.809387 23 H 2.897805 3.058945 4.362106 5.458341 1.101227 11 12 13 14 15 11 C 0.000000 12 C 2.402080 0.000000 13 C 1.397739 1.401990 0.000000 14 H 3.408426 1.099781 2.177595 0.000000 15 H 2.177288 2.175413 1.098635 2.519074 0.000000 16 C 2.492121 2.496745 2.894830 3.471132 3.992970 17 C 1.499763 2.851456 2.473159 3.926806 3.451575 18 H 3.124789 3.335447 3.714179 4.279850 4.795545 19 H 3.355016 3.111566 3.654391 3.928441 4.717465 20 H 2.091351 3.196792 2.790850 4.150780 3.632556 21 H 2.147601 3.880709 3.397380 4.974649 4.299048 22 H 1.101587 3.415366 2.188693 4.343425 2.543599 23 H 3.813023 2.176085 3.401153 2.527812 4.308483 16 17 18 19 20 16 C 0.000000 17 C 1.524345 0.000000 18 H 1.125971 2.190399 0.000000 19 H 1.126832 2.152147 1.797481 0.000000 20 H 2.190452 1.122049 3.050864 2.313194 0.000000 21 H 2.194162 1.118502 2.352966 2.762251 1.826989 22 H 3.463595 2.214715 3.954400 4.295243 2.653100 23 H 2.191112 3.513281 2.528794 2.517470 4.043157 21 22 23 21 H 0.000000 22 H 2.427959 0.000000 23 H 4.307907 4.892714 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 8 0 -2.095069 -0.164317 0.238623 2 6 0 -0.247031 -0.636084 -1.150203 3 6 0 -0.355853 0.762859 -1.055820 4 1 0 0.105563 -1.189908 -2.025815 5 1 0 0.002886 1.493646 -1.781244 6 6 0 -1.539173 1.054127 -0.206298 7 8 0 -2.114064 2.067450 0.155809 8 6 0 -1.303670 -1.213789 -0.270105 9 8 0 -1.617090 -2.341462 0.072987 10 6 0 1.192585 1.426495 0.327728 11 6 0 1.547435 -1.244703 -0.049107 12 6 0 2.233106 1.012839 -0.500049 13 6 0 2.374958 -0.360028 -0.746408 14 1 0 2.847312 1.744683 -1.044726 15 1 0 3.028247 -0.715521 -1.555011 16 6 0 0.733641 0.574241 1.447506 17 6 0 1.187000 -0.878485 1.359886 18 1 0 -0.387827 0.634628 1.527972 19 1 0 1.134778 0.998684 2.411190 20 1 0 2.128174 -1.038662 1.949402 21 1 0 0.395095 -1.574785 1.732844 22 1 0 1.511101 -2.318787 -0.291008 23 1 0 0.906462 2.487819 0.394262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2329988 0.8807649 0.6732848 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 471.0507819337 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) = -0.445721220586E-01 A.U. after 16 cycles Convg = 0.3827D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001363711 -0.000741940 0.000809453 2 6 -0.000006555 0.000325355 0.000274956 3 6 0.000885925 0.001463425 -0.004825144 4 1 -0.000120736 0.000630340 0.003521543 5 1 -0.000331055 0.000162886 -0.001944017 6 6 0.000585661 -0.002290842 -0.005708220 7 8 -0.000846809 -0.000825298 -0.000133524 8 6 -0.001501709 0.001038674 -0.003657367 9 8 0.000868396 -0.000130208 0.000130668 10 6 -0.003273379 0.005989613 -0.000701183 11 6 -0.006373695 0.002957907 0.002779377 12 6 0.001738693 -0.000588390 0.000747700 13 6 0.005046832 -0.002841352 0.001713104 14 1 0.000896190 -0.000625238 -0.002535804 15 1 -0.000190421 -0.000056007 -0.000593523 16 6 0.007101396 -0.003242753 0.015206282 17 6 -0.003783368 0.004546076 -0.017343277 18 1 0.001564280 0.000603775 0.008745676 19 1 -0.001439290 -0.000151643 -0.000377407 20 1 0.000786633 -0.003849407 0.003858081 21 1 -0.000060283 -0.002860954 0.002128448 22 1 -0.001510755 0.000030455 -0.001656877 23 1 -0.001399661 0.000455525 -0.000438947 ------------------------------------------------------------------- Cartesian Forces: Max 0.017343277 RMS 0.003836866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011808604 RMS 0.002613956 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. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06056 -0.00391 0.00282 0.00471 0.00901 Eigenvalues --- 0.00971 0.01129 0.01476 0.01894 0.02026 Eigenvalues --- 0.02185 0.02312 0.02516 0.02703 0.02805 Eigenvalues --- 0.02872 0.03147 0.03316 0.03713 0.03835 Eigenvalues --- 0.03923 0.04317 0.04380 0.04638 0.05399 Eigenvalues --- 0.05796 0.05843 0.07230 0.07611 0.07970 Eigenvalues --- 0.08429 0.09405 0.10026 0.10691 0.11517 Eigenvalues --- 0.12162 0.13893 0.15240 0.15850 0.18478 Eigenvalues --- 0.24612 0.26022 0.26171 0.28267 0.28610 Eigenvalues --- 0.30989 0.31510 0.32381 0.32482 0.33078 Eigenvalues --- 0.33520 0.33831 0.35803 0.36057 0.37172 Eigenvalues --- 0.37695 0.41700 0.43306 0.47262 0.49734 Eigenvalues --- 0.80921 1.10700 1.11488 Eigenvectors required to have negative eigenvalues: R6 R9 D62 R3 D61 1 -0.62883 -0.58007 -0.13132 0.12573 -0.12563 D8 D67 D68 D47 D53 1 0.12121 0.11536 0.10987 0.10671 -0.10501 RFO step: Lambda0=3.824971579D-04 Lambda=-1.04110878D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.11118407 RMS(Int)= 0.00577363 Iteration 2 RMS(Cart)= 0.00699118 RMS(Int)= 0.00112832 Iteration 3 RMS(Cart)= 0.00002944 RMS(Int)= 0.00112805 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66685 0.00044 0.00000 0.00207 0.00210 2.66894 R2 2.66345 0.00038 0.00000 0.00302 0.00304 2.66649 R3 2.65760 0.00124 0.00000 0.01790 0.01699 2.67458 R4 2.06814 -0.00138 0.00000 0.00140 0.00140 2.06954 R5 2.81867 -0.00052 0.00000 -0.00368 -0.00368 2.81499 R6 4.14145 0.00082 0.00000 -0.07317 -0.07354 4.06792 R7 2.06057 0.00123 0.00000 0.00392 0.00392 2.06449 R8 2.80723 0.00229 0.00000 -0.00273 -0.00275 2.80448 R9 4.11955 0.01003 0.00000 0.02096 0.02083 4.14038 R10 2.30550 0.00115 0.00000 0.00086 0.00086 2.30636 R11 2.30484 0.00087 0.00000 0.00085 0.00085 2.30569 R12 2.63141 -0.00246 0.00000 0.01881 0.01850 2.64991 R13 2.79709 0.01181 0.00000 0.04278 0.04265 2.83974 R14 2.08102 0.00083 0.00000 -0.00020 -0.00020 2.08082 R15 2.64134 -0.00788 0.00000 -0.01813 -0.01725 2.62409 R16 2.83414 0.00006 0.00000 -0.03420 -0.03395 2.80019 R17 2.08170 -0.00102 0.00000 -0.00275 -0.00275 2.07895 R18 2.64938 -0.00363 0.00000 -0.00372 -0.00312 2.64626 R19 2.07828 -0.00051 0.00000 -0.00245 -0.00245 2.07584 R20 2.07612 0.00017 0.00000 -0.00135 -0.00135 2.07477 R21 2.88059 -0.00425 0.00000 -0.01043 -0.01007 2.87052 R22 2.12778 -0.00348 0.00000 -0.00914 -0.00914 2.11863 R23 2.12940 0.00020 0.00000 -0.00489 -0.00489 2.12452 R24 2.12037 0.00133 0.00000 0.01548 0.01548 2.13584 R25 2.11366 0.00122 0.00000 0.01511 0.01511 2.12877 A1 1.88379 -0.00057 0.00000 0.00140 -0.00101 1.88278 A2 2.19199 0.00146 0.00000 -0.00824 -0.00865 2.18334 A3 1.86592 -0.00089 0.00000 -0.01062 -0.01307 1.85285 A4 1.88167 0.00080 0.00000 0.01455 0.01039 1.89206 A5 2.09938 -0.00084 0.00000 -0.00836 -0.00710 2.09228 A6 1.56844 -0.00343 0.00000 -0.06591 -0.06417 1.50427 A7 1.74775 0.00366 0.00000 0.11754 0.11874 1.86649 A8 2.21001 0.00044 0.00000 -0.02435 -0.02451 2.18550 A9 1.87031 0.00014 0.00000 0.00476 0.00542 1.87573 A10 1.86550 -0.00317 0.00000 -0.03030 -0.03346 1.83204 A11 2.10728 -0.00126 0.00000 0.00955 0.00893 2.11621 A12 1.55531 0.00055 0.00000 0.00207 0.00205 1.55736 A13 1.71446 0.00426 0.00000 0.05559 0.05722 1.77169 A14 1.90158 -0.00029 0.00000 -0.00536 -0.00696 1.89462 A15 2.02409 0.00051 0.00000 0.00435 0.00495 2.02904 A16 2.35738 -0.00020 0.00000 0.00148 0.00209 2.35947 A17 1.89901 0.00161 0.00000 0.00085 -0.00062 1.89839 A18 2.02931 -0.00102 0.00000 -0.00544 -0.00479 2.02452 A19 2.35480 -0.00060 0.00000 0.00481 0.00546 2.36026 A20 1.63389 -0.00620 0.00000 -0.08578 -0.08671 1.54718 A21 1.65551 0.00819 0.00000 0.10420 0.10410 1.75962 A22 1.71852 -0.00036 0.00000 -0.00552 -0.00629 1.71223 A23 2.10641 -0.00040 0.00000 -0.00017 0.00133 2.10774 A24 2.11340 -0.00043 0.00000 -0.00758 -0.00821 2.10519 A25 2.01380 0.00040 0.00000 0.00513 0.00426 2.01806 A26 1.62918 -0.00368 0.00000 -0.00259 -0.00313 1.62605 A27 1.77974 0.00602 0.00000 0.02438 0.02330 1.80304 A28 1.70464 -0.00160 0.00000 -0.02043 -0.01933 1.68530 A29 2.04476 0.00022 0.00000 -0.01047 -0.01011 2.03466 A30 2.12599 -0.00110 0.00000 0.01305 0.01297 2.13896 A31 2.02246 0.00062 0.00000 -0.00248 -0.00244 2.02002 A32 2.06117 0.00148 0.00000 0.01273 0.01088 2.07206 A33 2.11070 -0.00063 0.00000 -0.01649 -0.01553 2.09517 A34 2.10376 -0.00085 0.00000 0.00220 0.00296 2.10672 A35 2.06260 0.00025 0.00000 -0.01612 -0.01673 2.04587 A36 2.11113 -0.00007 0.00000 0.00699 0.00705 2.11818 A37 2.10175 -0.00021 0.00000 0.00579 0.00588 2.10763 A38 1.99658 -0.00646 0.00000 -0.05608 -0.05693 1.93964 A39 1.90923 0.00551 0.00000 0.02656 0.02566 1.93489 A40 1.89624 0.00151 0.00000 -0.01263 -0.01132 1.88493 A41 1.92991 -0.00192 0.00000 -0.02191 -0.02198 1.90792 A42 1.87785 0.00431 0.00000 0.07328 0.07374 1.95160 A43 1.84756 -0.00270 0.00000 -0.00482 -0.00483 1.84273 A44 1.93712 0.00474 0.00000 0.05641 0.05677 1.99390 A45 1.83087 -0.00062 0.00000 0.05312 0.05399 1.88486 A46 1.93405 -0.00205 0.00000 -0.06248 -0.06512 1.86893 A47 1.94287 -0.00469 0.00000 -0.03647 -0.03788 1.90499 A48 1.90691 0.00019 0.00000 -0.05361 -0.05942 1.84749 A49 3.87999 0.00005 0.00000 0.01994 0.01890 3.89889 A50 2.13028 0.00355 0.00000 0.07529 0.07441 2.20469 D1 0.01841 -0.00044 0.00000 0.08446 0.08462 0.10303 D2 -3.13876 -0.00002 0.00000 0.10982 0.11043 -3.02834 D3 -0.06506 0.00022 0.00000 -0.11519 -0.11615 -0.18121 D4 3.08735 0.00066 0.00000 -0.13149 -0.13257 2.95478 D5 -0.13913 0.00078 0.00000 -0.08494 -0.08478 -0.22391 D6 2.54250 -0.00110 0.00000 -0.10337 -0.10280 2.43971 D7 -1.91686 0.00246 0.00000 -0.05139 -0.05040 -1.96727 D8 -2.75663 0.00168 0.00000 -0.03041 -0.03086 -2.78748 D9 -0.07499 -0.00020 0.00000 -0.04884 -0.04887 -0.12387 D10 1.74882 0.00336 0.00000 0.00314 0.00352 1.75234 D11 1.66057 -0.00240 0.00000 -0.16466 -0.16491 1.49566 D12 -1.94098 -0.00428 0.00000 -0.18310 -0.18293 -2.12391 D13 -0.11716 -0.00072 0.00000 -0.13111 -0.13053 -0.24770 D14 0.08889 0.00002 0.00000 0.10223 0.10231 0.19120 D15 -3.06640 -0.00053 0.00000 0.12278 0.12315 -2.94325 D16 -2.56199 0.00003 0.00000 0.15319 0.15325 -2.40874 D17 0.56591 -0.00053 0.00000 0.17373 0.17410 0.74000 D18 2.04856 0.00207 0.00000 0.16198 0.16008 2.20864 D19 -1.10673 0.00152 0.00000 0.18252 0.18093 -0.92581 D20 -0.93006 -0.00153 0.00000 0.08687 0.08750 -0.84257 D21 1.14111 -0.00121 0.00000 0.07975 0.08042 1.22152 D22 -3.07206 0.00056 0.00000 0.07725 0.07774 -2.99432 D23 1.29749 -0.00115 0.00000 0.05492 0.05577 1.35326 D24 -2.91452 -0.00082 0.00000 0.04780 0.04869 -2.86583 D25 -0.84450 0.00095 0.00000 0.04530 0.04601 -0.79849 D26 -2.87751 -0.00233 0.00000 0.04496 0.04386 -2.83365 D27 -0.80634 -0.00201 0.00000 0.03784 0.03678 -0.76956 D28 1.26368 -0.00024 0.00000 0.03534 0.03410 1.29778 D29 0.03773 0.00041 0.00000 -0.01994 -0.01994 0.01779 D30 -3.08403 -0.00013 0.00000 -0.05224 -0.05279 -3.13682 D31 2.75193 -0.00083 0.00000 -0.04772 -0.04765 2.70427 D32 -0.36983 -0.00137 0.00000 -0.08002 -0.08050 -0.45033 D33 -1.89259 0.00216 0.00000 -0.00983 -0.00779 -1.90038 D34 1.26884 0.00162 0.00000 -0.04213 -0.04063 1.22821 D35 1.12527 0.00099 0.00000 0.12350 0.12153 1.24680 D36 -0.99073 0.00122 0.00000 0.12241 0.12409 -0.86664 D37 -3.02557 -0.00084 0.00000 0.09631 0.09660 -2.92897 D38 -1.11276 0.00101 0.00000 0.15538 0.15345 -0.95931 D39 3.05442 0.00124 0.00000 0.15428 0.15601 -3.07275 D40 1.01958 -0.00083 0.00000 0.12819 0.12853 1.14810 D41 3.05949 0.00191 0.00000 0.14156 0.13884 -3.08486 D42 0.94348 0.00213 0.00000 0.14047 0.14140 1.08488 D43 -1.09136 0.00007 0.00000 0.11437 0.11392 -0.97744 D44 -1.14025 -0.00430 0.00000 -0.05260 -0.05152 -1.19177 D45 1.87025 -0.00431 0.00000 -0.06585 -0.06508 1.80517 D46 0.56706 0.00147 0.00000 0.01736 0.01786 0.58492 D47 -2.70563 0.00145 0.00000 0.00410 0.00431 -2.70132 D48 -2.92294 0.00012 0.00000 0.00949 0.00993 -2.91300 D49 0.08756 0.00010 0.00000 -0.00377 -0.00362 0.08394 D50 1.40440 -0.00524 0.00000 -0.07983 -0.08108 1.32332 D51 -0.77136 -0.00229 0.00000 -0.03033 -0.03096 -0.80232 D52 -2.78056 -0.00287 0.00000 -0.03197 -0.03267 -2.81322 D53 -0.29070 -0.00288 0.00000 -0.04255 -0.04267 -0.33337 D54 -2.46645 0.00007 0.00000 0.00696 0.00745 -2.45900 D55 1.80753 -0.00051 0.00000 0.00531 0.00575 1.81328 D56 -3.10276 -0.00146 0.00000 -0.03274 -0.03276 -3.13552 D57 1.00467 0.00149 0.00000 0.01676 0.01736 1.02203 D58 -1.00453 0.00091 0.00000 0.01512 0.01565 -0.98888 D59 1.23008 0.00385 0.00000 -0.00136 -0.00269 1.22740 D60 -1.77900 0.00405 0.00000 0.02679 0.02609 -1.75290 D61 -0.60736 -0.00106 0.00000 -0.02568 -0.02548 -0.63284 D62 2.66674 -0.00086 0.00000 0.00247 0.00330 2.67004 D63 2.99566 -0.00063 0.00000 -0.02497 -0.02555 2.97011 D64 -0.01342 -0.00042 0.00000 0.00317 0.00323 -0.01019 D65 -0.91961 0.00145 0.00000 0.01216 0.01342 -0.90619 D66 -3.00928 0.00178 0.00000 0.02552 0.02596 -2.98332 D67 0.82790 0.00060 0.00000 0.01956 0.01949 0.84739 D68 -1.26176 0.00093 0.00000 0.03291 0.03202 -1.22974 D69 -2.74771 -0.00026 0.00000 0.02321 0.02386 -2.72385 D70 1.44581 0.00007 0.00000 0.03657 0.03639 1.48221 D71 -0.10481 0.00110 0.00000 0.02511 0.02561 -0.07920 D72 2.90501 0.00091 0.00000 -0.00277 -0.00288 2.90213 D73 -3.11585 0.00110 0.00000 0.03978 0.04070 -3.07515 D74 -0.10603 0.00091 0.00000 0.01190 0.01221 -0.09382 D75 -0.37048 0.00304 0.00000 0.02615 0.02581 -0.34466 D76 1.65645 0.00391 0.00000 0.08782 0.08499 1.74145 D77 -2.50075 -0.00051 0.00000 -0.04914 -0.04860 -2.54935 D78 1.79427 0.00395 0.00000 0.00148 0.00233 1.79661 D79 -2.46198 0.00483 0.00000 0.06315 0.06151 -2.40047 D80 -0.33600 0.00041 0.00000 -0.07381 -0.07208 -0.40808 D81 -2.47892 0.00215 0.00000 0.02551 0.02644 -2.45248 D82 -0.45198 0.00303 0.00000 0.08718 0.08562 -0.36637 D83 1.67399 -0.00139 0.00000 -0.04978 -0.04797 1.62602 Item Value Threshold Converged? Maximum Force 0.011809 0.000450 NO RMS Force 0.002614 0.000300 NO Maximum Displacement 0.533819 0.001800 NO RMS Displacement 0.111404 0.001200 NO Predicted change in Energy=-8.052103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.759512 0.005623 -0.378673 2 6 0 0.337767 2.326143 -0.383043 3 6 0 -0.908018 1.661107 -0.477394 4 1 0 0.607797 3.237515 -0.926961 5 1 0 -1.808566 2.072690 -0.939049 6 6 0 -0.634676 0.202477 -0.489115 7 8 0 -1.318552 -0.806048 -0.558028 8 6 0 1.358765 1.264418 -0.161004 9 8 0 2.536450 1.248171 0.157559 10 6 0 -1.836150 1.916182 1.490846 11 6 0 0.318986 3.557426 1.382597 12 6 0 -2.036018 3.269865 1.184312 13 6 0 -0.919138 4.107978 1.078988 14 1 0 -3.034565 3.627409 0.898409 15 1 0 -1.005969 5.105147 0.627833 16 6 0 -0.710727 1.489876 2.390774 17 6 0 0.352704 2.570258 2.487173 18 1 0 -0.242377 0.540378 2.021936 19 1 0 -1.145853 1.240904 3.397057 20 1 0 0.176054 3.124448 3.456251 21 1 0 1.364121 2.085042 2.590117 22 1 0 1.265233 4.081042 1.180764 23 1 0 -2.653428 1.187794 1.372637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358538 0.000000 3 C 2.351814 1.415329 0.000000 4 H 3.281580 1.095154 2.232682 0.000000 5 H 3.343921 2.231619 1.092480 2.682494 0.000000 6 C 1.412343 2.338131 1.484066 3.308611 2.253476 7 O 2.238153 3.547482 2.502377 4.494144 2.944897 8 C 1.411045 1.489631 2.322880 2.245831 3.360155 9 O 2.233602 2.507685 3.526761 2.975462 4.556484 10 C 3.725964 2.899215 2.190996 3.683015 2.435087 11 C 3.988914 2.152648 2.925941 2.349428 3.481517 12 C 4.573094 2.997010 2.573277 3.383531 2.448189 13 C 4.666043 2.625315 2.899936 2.667034 3.000992 14 H 5.398453 3.835105 3.206459 4.092773 2.701199 15 H 5.489547 3.248132 3.618361 2.917136 3.506435 16 C 3.469070 3.081030 2.880041 3.974936 3.554244 17 C 3.867289 2.880618 3.347333 3.488068 4.081380 18 H 2.655686 3.051139 2.818823 4.085748 3.683526 19 H 4.405959 4.203335 3.904421 5.075321 4.464625 20 H 4.977362 3.924745 4.334760 4.405876 4.935947 21 H 3.674677 3.154555 3.840828 3.777574 4.745641 22 H 4.392794 2.526926 3.650835 2.363528 4.239732 23 H 4.014073 3.650411 2.587102 4.486101 2.615479 6 7 8 9 10 6 C 0.000000 7 O 1.220474 0.000000 8 C 2.282364 3.407710 0.000000 9 O 3.401133 4.426389 1.220118 0.000000 10 C 2.881071 3.446205 3.655256 4.619906 0.000000 11 C 3.958340 5.048510 2.953257 3.427903 2.711091 12 C 3.764703 4.490387 4.166083 5.103816 1.402273 13 C 4.218152 5.194902 3.848669 4.579150 2.411330 14 H 4.406227 4.972066 5.099748 6.102937 2.171515 15 H 5.041984 6.037069 4.578803 5.257962 3.406390 16 C 3.155462 3.786311 3.293205 3.948396 1.502726 17 C 3.929325 4.844150 3.119330 3.455976 2.492301 18 H 2.563874 3.102778 2.802341 3.420344 2.171407 19 H 4.054869 4.456740 4.351260 4.904463 2.136855 20 H 4.976053 5.813525 4.235924 4.469145 3.061321 21 H 4.125640 5.046380 2.870910 2.827022 3.388015 22 H 4.630488 5.795083 3.121291 3.269266 3.794912 23 H 2.917590 3.079735 4.296001 5.330563 1.101120 11 12 13 14 15 11 C 0.000000 12 C 2.380768 0.000000 13 C 1.388610 1.400339 0.000000 14 H 3.389047 1.098486 2.176829 0.000000 15 H 2.172698 2.176908 1.097919 2.524306 0.000000 16 C 2.520217 2.525928 2.935759 3.492338 4.033028 17 C 1.481799 2.809429 2.442366 3.887843 3.424734 18 H 3.134718 3.371775 3.751657 4.311425 4.833603 19 H 3.401481 3.131344 3.693908 3.937750 4.756106 20 H 2.123192 3.174290 2.796097 4.135650 3.649698 21 H 2.172171 3.865364 3.404270 4.958750 4.311487 22 H 1.100134 3.399453 2.186907 4.332871 2.552036 23 H 3.801382 2.179835 3.409028 2.514334 4.314454 16 17 18 19 20 16 C 0.000000 17 C 1.519014 0.000000 18 H 1.121133 2.165866 0.000000 19 H 1.124245 2.200169 1.788285 0.000000 20 H 2.143233 1.130240 2.984922 2.301886 0.000000 21 H 2.167707 1.126497 2.299924 2.768337 1.800571 22 H 3.476016 2.195879 3.939132 4.334937 2.698004 23 H 2.214034 3.491451 2.579517 2.524654 4.012237 21 22 23 21 H 0.000000 22 H 2.445419 0.000000 23 H 4.292786 4.874793 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 8 0 -2.204142 -0.256738 0.153170 2 6 0 -0.238008 -0.602019 -1.102936 3 6 0 -0.416425 0.794316 -0.956057 4 1 0 0.111714 -1.099767 -2.013597 5 1 0 -0.046017 1.553176 -1.649195 6 6 0 -1.662490 1.004880 -0.177958 7 8 0 -2.277979 1.979071 0.224138 8 6 0 -1.286043 -1.244666 -0.261731 9 8 0 -1.507094 -2.378669 0.130522 10 6 0 1.110766 1.411046 0.488865 11 6 0 1.665246 -1.137367 -0.251514 12 6 0 2.083928 1.193403 -0.497013 13 6 0 2.335682 -0.118879 -0.915921 14 1 0 2.534803 2.046203 -1.022482 15 1 0 2.915379 -0.315915 -1.827268 16 6 0 0.886503 0.405466 1.582803 17 6 0 1.452338 -0.952145 1.203165 18 1 0 -0.206125 0.301109 1.811304 19 1 0 1.354889 0.805166 2.523432 20 1 0 2.453786 -1.050151 1.717887 21 1 0 0.800700 -1.759746 1.641508 22 1 0 1.672235 -2.179317 -0.604480 23 1 0 0.733369 2.425724 0.690024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331483 0.8434084 0.6568252 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 468.1430465068 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) = -0.430837215921E-01 A.U. after 16 cycles Convg = 0.3857D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.002236963 -0.000939928 0.006260439 2 6 -0.002945352 -0.000267866 0.000501510 3 6 0.000681865 0.003043459 0.000217721 4 1 0.000400380 -0.000581674 0.000621007 5 1 0.000396048 -0.002312440 -0.002929947 6 6 0.002321982 0.000434893 0.003787250 7 8 0.000851814 0.001122783 -0.001105732 8 6 0.001135808 -0.000133370 -0.003030766 9 8 0.000099759 0.000379307 -0.001325177 10 6 0.005292437 0.002976199 0.000616577 11 6 0.007612761 -0.003136277 0.001478907 12 6 0.001356862 -0.003767494 0.006134036 13 6 -0.012020803 0.001000679 -0.002540818 14 1 0.000023402 0.000180472 -0.001997194 15 1 -0.000767176 0.000625490 -0.000000895 16 6 -0.008536962 0.004707559 -0.012849396 17 6 0.005686406 -0.011327907 0.014919436 18 1 -0.001051673 -0.002126849 -0.002926879 19 1 0.001450289 0.003477378 0.000468170 20 1 0.002081260 0.002147966 -0.001939476 21 1 -0.001046958 0.001796725 -0.003631200 22 1 -0.000275902 0.002206783 -0.000693696 23 1 -0.000509286 0.000494114 -0.000033876 ------------------------------------------------------------------- Cartesian Forces: Max 0.014919436 RMS 0.004065340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011230768 RMS 0.002223225 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06089 -0.00044 0.00276 0.00543 0.00922 Eigenvalues --- 0.01011 0.01178 0.01470 0.01895 0.02133 Eigenvalues --- 0.02199 0.02359 0.02515 0.02711 0.02818 Eigenvalues --- 0.02965 0.03180 0.03361 0.03698 0.03851 Eigenvalues --- 0.03974 0.04390 0.04468 0.04681 0.05403 Eigenvalues --- 0.05824 0.06042 0.07259 0.07564 0.08098 Eigenvalues --- 0.08591 0.09389 0.10206 0.10859 0.11666 Eigenvalues --- 0.12208 0.13933 0.15254 0.15965 0.18723 Eigenvalues --- 0.24597 0.25985 0.26708 0.28178 0.28805 Eigenvalues --- 0.31105 0.31568 0.32417 0.32467 0.33088 Eigenvalues --- 0.33512 0.33812 0.35870 0.36057 0.37248 Eigenvalues --- 0.37707 0.41828 0.43315 0.47291 0.49676 Eigenvalues --- 0.80741 1.10695 1.11494 Eigenvectors required to have negative eigenvalues: R6 R9 D62 R3 D61 1 0.63032 0.57773 0.12957 -0.12639 0.12498 D8 D67 D68 D53 D47 1 -0.11784 -0.11326 -0.11006 0.10465 -0.10461 RFO step: Lambda0=1.710776324D-05 Lambda=-7.28894451D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11483557 RMS(Int)= 0.00530569 Iteration 2 RMS(Cart)= 0.00689094 RMS(Int)= 0.00150218 Iteration 3 RMS(Cart)= 0.00002206 RMS(Int)= 0.00150210 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00150210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66894 -0.00089 0.00000 -0.00483 -0.00341 2.66553 R2 2.66649 -0.00006 0.00000 -0.00241 -0.00170 2.66479 R3 2.67458 -0.00396 0.00000 -0.00192 -0.00394 2.67065 R4 2.06954 -0.00069 0.00000 -0.00346 -0.00346 2.06608 R5 2.81499 0.00006 0.00000 -0.00140 -0.00235 2.81264 R6 4.06792 -0.00116 0.00000 0.02726 0.02728 4.09520 R7 2.06449 0.00004 0.00000 0.00126 0.00126 2.06575 R8 2.80448 -0.00044 0.00000 0.00662 0.00681 2.81129 R9 4.14038 -0.00257 0.00000 -0.01796 -0.01843 4.12195 R10 2.30636 -0.00134 0.00000 -0.00055 -0.00055 2.30582 R11 2.30569 -0.00025 0.00000 0.00019 0.00019 2.30588 R12 2.64991 -0.00473 0.00000 -0.00826 -0.00799 2.64193 R13 2.83974 -0.00875 0.00000 -0.01906 -0.01928 2.82046 R14 2.08082 0.00005 0.00000 0.00166 0.00166 2.08247 R15 2.62409 0.01123 0.00000 0.00629 0.00655 2.63065 R16 2.80019 0.00384 0.00000 0.01445 0.01479 2.81498 R17 2.07895 0.00094 0.00000 0.00109 0.00109 2.08004 R18 2.64626 -0.00166 0.00000 -0.00506 -0.00448 2.64177 R19 2.07584 0.00056 0.00000 0.00171 0.00171 2.07755 R20 2.07477 0.00063 0.00000 0.00168 0.00168 2.07645 R21 2.87052 0.00008 0.00000 0.00359 0.00376 2.87428 R22 2.11863 0.00232 0.00000 0.00367 0.00367 2.12230 R23 2.12452 -0.00091 0.00000 0.00132 0.00132 2.12584 R24 2.13584 -0.00094 0.00000 -0.00396 -0.00396 2.13189 R25 2.12877 -0.00205 0.00000 -0.00620 -0.00620 2.12257 A1 1.88278 -0.00059 0.00000 0.00348 0.00173 1.88451 A2 2.18334 -0.00152 0.00000 0.00708 0.00732 2.19066 A3 1.85285 0.00136 0.00000 0.01253 0.01135 1.86420 A4 1.89206 0.00098 0.00000 0.01720 0.01143 1.90349 A5 2.09228 0.00002 0.00000 0.00709 0.00692 2.09920 A6 1.50427 0.00222 0.00000 0.01758 0.01973 1.52400 A7 1.86649 -0.00349 0.00000 -0.08730 -0.08394 1.78254 A8 2.18550 -0.00018 0.00000 0.00579 0.00646 2.19196 A9 1.87573 -0.00036 0.00000 -0.00596 -0.00661 1.86913 A10 1.83204 0.00067 0.00000 0.01801 0.01177 1.84381 A11 2.11621 0.00082 0.00000 -0.01118 -0.01118 2.10503 A12 1.55736 0.00122 0.00000 0.00743 0.00908 1.56643 A13 1.77169 -0.00267 0.00000 -0.00287 0.00111 1.77280 A14 1.89462 0.00075 0.00000 0.00804 0.00647 1.90109 A15 2.02904 -0.00039 0.00000 -0.00299 -0.00229 2.02675 A16 2.35947 -0.00036 0.00000 -0.00482 -0.00414 2.35532 A17 1.89839 -0.00058 0.00000 0.00767 0.00451 1.90290 A18 2.02452 0.00065 0.00000 -0.00079 0.00077 2.02529 A19 2.36026 -0.00008 0.00000 -0.00683 -0.00526 2.35500 A20 1.54718 0.00461 0.00000 0.05964 0.05820 1.60538 A21 1.75962 -0.00557 0.00000 -0.03697 -0.03863 1.72098 A22 1.71223 0.00056 0.00000 -0.00291 -0.00041 1.71182 A23 2.10774 0.00113 0.00000 -0.00614 -0.00545 2.10230 A24 2.10519 -0.00068 0.00000 -0.00590 -0.00624 2.09895 A25 2.01806 -0.00036 0.00000 0.00453 0.00416 2.02222 A26 1.62605 0.00161 0.00000 -0.02243 -0.02401 1.60204 A27 1.80304 -0.00355 0.00000 0.00622 0.00427 1.80731 A28 1.68530 0.00029 0.00000 -0.00283 -0.00035 1.68496 A29 2.03466 -0.00008 0.00000 0.01322 0.01370 2.04836 A30 2.13896 0.00019 0.00000 -0.01096 -0.01104 2.12792 A31 2.02002 0.00055 0.00000 0.00610 0.00587 2.02589 A32 2.07206 0.00039 0.00000 -0.00181 -0.00257 2.06948 A33 2.09517 0.00024 0.00000 0.00716 0.00757 2.10273 A34 2.10672 -0.00076 0.00000 -0.00579 -0.00556 2.10116 A35 2.04587 -0.00090 0.00000 0.00801 0.00745 2.05332 A36 2.11818 0.00118 0.00000 -0.00324 -0.00297 2.11521 A37 2.10763 -0.00036 0.00000 -0.00401 -0.00385 2.10377 A38 1.93964 0.00701 0.00000 0.02904 0.02834 1.96798 A39 1.93489 -0.00426 0.00000 -0.00917 -0.00909 1.92580 A40 1.88493 -0.00084 0.00000 0.00075 0.00119 1.88612 A41 1.90792 0.00028 0.00000 0.00408 0.00304 1.91096 A42 1.95160 -0.00481 0.00000 -0.03296 -0.03154 1.92006 A43 1.84273 0.00220 0.00000 0.00647 0.00632 1.84905 A44 1.99390 -0.00640 0.00000 -0.01559 -0.01674 1.97716 A45 1.88486 0.00053 0.00000 -0.01986 -0.01975 1.86511 A46 1.86893 0.00226 0.00000 0.01927 0.02050 1.88943 A47 1.90499 0.00435 0.00000 0.01629 0.01653 1.92152 A48 1.84749 0.00019 0.00000 0.01818 0.01672 1.86421 A49 3.89889 -0.00205 0.00000 0.00070 -0.00021 3.89868 A50 2.20469 -0.00187 0.00000 -0.01817 -0.01863 2.18606 D1 0.10303 -0.00151 0.00000 -0.05560 -0.05422 0.04881 D2 -3.02834 -0.00157 0.00000 -0.07382 -0.07183 -3.10016 D3 -0.18121 0.00275 0.00000 0.11001 0.10858 -0.07263 D4 2.95478 0.00124 0.00000 0.11650 0.11441 3.06919 D5 -0.22391 0.00073 0.00000 0.16086 0.16077 -0.06313 D6 2.43971 0.00155 0.00000 0.13328 0.13371 2.57342 D7 -1.96727 -0.00128 0.00000 0.13528 0.13726 -1.83000 D8 -2.78748 0.00079 0.00000 0.11349 0.11304 -2.67444 D9 -0.12387 0.00161 0.00000 0.08592 0.08598 -0.03789 D10 1.75234 -0.00122 0.00000 0.08791 0.08953 1.84187 D11 1.49566 0.00368 0.00000 0.19992 0.19889 1.69455 D12 -2.12391 0.00451 0.00000 0.17234 0.17182 -1.95208 D13 -0.24770 0.00167 0.00000 0.17434 0.17538 -0.07232 D14 0.19120 -0.00260 0.00000 -0.12223 -0.12190 0.06929 D15 -2.94325 -0.00067 0.00000 -0.13056 -0.12934 -3.07259 D16 -2.40874 -0.00189 0.00000 -0.16647 -0.16667 -2.57541 D17 0.74000 0.00004 0.00000 -0.17479 -0.17410 0.56590 D18 2.20864 -0.00246 0.00000 -0.13735 -0.14180 2.06684 D19 -0.92581 -0.00054 0.00000 -0.14568 -0.14924 -1.07504 D20 -0.84257 0.00175 0.00000 -0.14436 -0.14465 -0.98721 D21 1.22152 0.00147 0.00000 -0.13606 -0.13667 1.08485 D22 -2.99432 0.00123 0.00000 -0.12893 -0.12945 -3.12377 D23 1.35326 0.00109 0.00000 -0.12773 -0.12728 1.22598 D24 -2.86583 0.00081 0.00000 -0.11943 -0.11931 -2.98514 D25 -0.79849 0.00057 0.00000 -0.11230 -0.11209 -0.91058 D26 -2.83365 0.00146 0.00000 -0.12348 -0.12203 -2.95568 D27 -0.76956 0.00118 0.00000 -0.11517 -0.11405 -0.88361 D28 1.29778 0.00094 0.00000 -0.10804 -0.10683 1.19095 D29 0.01779 -0.00016 0.00000 -0.02225 -0.02304 -0.00526 D30 -3.13682 -0.00008 0.00000 0.00097 -0.00067 -3.13749 D31 2.70427 0.00032 0.00000 -0.04299 -0.04274 2.66153 D32 -0.45033 0.00039 0.00000 -0.01977 -0.02037 -0.47070 D33 -1.90038 0.00031 0.00000 -0.03890 -0.03423 -1.93461 D34 1.22821 0.00039 0.00000 -0.01568 -0.01186 1.21634 D35 1.24680 -0.00024 0.00000 -0.15327 -0.15339 1.09341 D36 -0.86664 -0.00187 0.00000 -0.15621 -0.15542 -1.02206 D37 -2.92897 -0.00019 0.00000 -0.15037 -0.14993 -3.07890 D38 -0.95931 -0.00057 0.00000 -0.16499 -0.16552 -1.12483 D39 -3.07275 -0.00220 0.00000 -0.16794 -0.16755 3.04288 D40 1.14810 -0.00052 0.00000 -0.16209 -0.16205 0.98605 D41 -3.08486 -0.00139 0.00000 -0.15492 -0.15629 3.04204 D42 1.08488 -0.00302 0.00000 -0.15787 -0.15832 0.92657 D43 -0.97744 -0.00135 0.00000 -0.15202 -0.15282 -1.13027 D44 -1.19177 0.00272 0.00000 0.00838 0.01110 -1.18067 D45 1.80517 0.00160 0.00000 0.00440 0.00628 1.81146 D46 0.58492 -0.00089 0.00000 0.00055 0.00046 0.58538 D47 -2.70132 -0.00200 0.00000 -0.00343 -0.00436 -2.70568 D48 -2.91300 -0.00064 0.00000 -0.02333 -0.02252 -2.93552 D49 0.08394 -0.00175 0.00000 -0.02731 -0.02734 0.05660 D50 1.32332 0.00300 0.00000 0.00519 0.00163 1.32495 D51 -0.80232 0.00077 0.00000 -0.01365 -0.01560 -0.81791 D52 -2.81322 0.00091 0.00000 -0.01690 -0.01894 -2.83216 D53 -0.33337 0.00066 0.00000 -0.04153 -0.04238 -0.37575 D54 -2.45900 -0.00157 0.00000 -0.06037 -0.05961 -2.51861 D55 1.81328 -0.00143 0.00000 -0.06362 -0.06296 1.75032 D56 -3.13552 0.00051 0.00000 -0.01687 -0.01844 3.12922 D57 1.02203 -0.00172 0.00000 -0.03571 -0.03568 0.98635 D58 -0.98888 -0.00158 0.00000 -0.03896 -0.03902 -1.02790 D59 1.22740 -0.00245 0.00000 0.00446 0.00155 1.22895 D60 -1.75290 -0.00184 0.00000 -0.00049 -0.00257 -1.75547 D61 -0.63284 0.00073 0.00000 0.00673 0.00707 -0.62578 D62 2.67004 0.00135 0.00000 0.00178 0.00294 2.67299 D63 2.97011 -0.00102 0.00000 -0.01551 -0.01601 2.95410 D64 -0.01019 -0.00040 0.00000 -0.02046 -0.02013 -0.03032 D65 -0.90619 -0.00315 0.00000 -0.04222 -0.03868 -0.94487 D66 -2.98332 -0.00239 0.00000 -0.04302 -0.04078 -3.02410 D67 0.84739 -0.00326 0.00000 -0.06055 -0.05985 0.78754 D68 -1.22974 -0.00250 0.00000 -0.06135 -0.06195 -1.29169 D69 -2.72385 -0.00172 0.00000 -0.04461 -0.04284 -2.76669 D70 1.48221 -0.00095 0.00000 -0.04541 -0.04494 1.43727 D71 -0.07920 -0.00023 0.00000 0.01305 0.01315 -0.06605 D72 2.90213 -0.00069 0.00000 0.01803 0.01732 2.91945 D73 -3.07515 0.00080 0.00000 0.01594 0.01684 -3.05832 D74 -0.09382 0.00035 0.00000 0.02093 0.02101 -0.07281 D75 -0.34466 0.00013 0.00000 0.06733 0.06751 -0.27716 D76 1.74145 -0.00153 0.00000 0.04626 0.04658 1.78803 D77 -2.54935 0.00200 0.00000 0.08550 0.08614 -2.46321 D78 1.79661 -0.00040 0.00000 0.07785 0.07737 1.87398 D79 -2.40047 -0.00206 0.00000 0.05679 0.05644 -2.34402 D80 -0.40808 0.00148 0.00000 0.09603 0.09600 -0.31208 D81 -2.45248 -0.00036 0.00000 0.06884 0.06855 -2.38393 D82 -0.36637 -0.00202 0.00000 0.04778 0.04762 -0.31875 D83 1.62602 0.00151 0.00000 0.08702 0.08718 1.71320 Item Value Threshold Converged? Maximum Force 0.011231 0.000450 NO RMS Force 0.002223 0.000300 NO Maximum Displacement 0.467170 0.001800 NO RMS Displacement 0.114541 0.001200 NO Predicted change in Energy=-4.785878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.869419 0.076550 -0.235126 2 6 0 0.283224 2.355004 -0.428480 3 6 0 -0.913490 1.604037 -0.462913 4 1 0 0.460156 3.292777 -0.961987 5 1 0 -1.831294 1.893153 -0.981583 6 6 0 -0.534317 0.171101 -0.336116 7 8 0 -1.147059 -0.883773 -0.310812 8 6 0 1.394241 1.385365 -0.226663 9 8 0 2.600045 1.477960 -0.064174 10 6 0 -1.892081 1.968875 1.452049 11 6 0 0.344066 3.505816 1.406782 12 6 0 -2.025850 3.333414 1.178784 13 6 0 -0.871092 4.118690 1.114109 14 1 0 -2.998889 3.749749 0.881255 15 1 0 -0.910428 5.136487 0.701895 16 6 0 -0.807461 1.480740 2.353684 17 6 0 0.346620 2.464394 2.471872 18 1 0 -0.419573 0.489168 1.996445 19 1 0 -1.256045 1.289972 3.367530 20 1 0 0.251192 3.004376 3.457785 21 1 0 1.323933 1.911390 2.497624 22 1 0 1.307532 4.001245 1.212236 23 1 0 -2.749496 1.289356 1.319787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360584 0.000000 3 C 2.358785 1.413245 0.000000 4 H 3.322639 1.093322 2.233342 0.000000 5 H 3.339325 2.233924 1.093147 2.685158 0.000000 6 C 1.410536 2.333739 1.487669 3.335499 2.250387 7 O 2.234755 3.542489 2.503376 4.522249 2.937589 8 C 1.410144 1.488385 2.330077 2.247540 3.351393 9 O 2.233437 2.503914 3.538335 2.945972 4.544314 10 C 3.748778 2.901282 2.181244 3.621230 2.435569 11 C 3.838192 2.167085 2.948554 2.381161 3.610701 12 C 4.581362 2.978659 2.631208 3.280972 2.603726 13 C 4.603118 2.612013 2.968547 2.600870 3.204204 14 H 5.450000 3.799077 3.280206 3.946056 2.877567 15 H 5.445073 3.230976 3.719541 2.836595 3.768463 16 C 3.389043 3.113578 2.821287 3.985474 3.513165 17 C 3.647321 2.903107 3.307726 3.534189 4.122618 18 H 2.609916 3.139352 2.745056 4.169708 3.582288 19 H 4.355354 4.232414 3.858532 5.069643 4.428264 20 H 4.753100 3.940275 4.323113 4.434097 5.027878 21 H 3.322822 3.137189 3.723615 3.824035 4.696879 22 H 4.205951 2.539934 3.672283 2.438691 4.371398 23 H 4.121310 3.659157 2.578364 4.418376 2.550288 6 7 8 9 10 6 C 0.000000 7 O 1.220185 0.000000 8 C 2.281612 3.407972 0.000000 9 O 3.406766 4.436147 1.220221 0.000000 10 C 2.876291 3.435163 3.736105 4.766459 0.000000 11 C 3.863881 4.943893 2.875296 3.371254 2.713779 12 C 3.810488 4.558052 4.179378 5.136785 1.398047 13 C 4.219008 5.208761 3.794795 4.517809 2.403815 14 H 4.512520 5.130286 5.110518 6.115793 2.173095 15 H 5.086648 6.109428 4.499405 5.127876 3.400021 16 C 3.004128 3.578518 3.393344 4.178175 1.492522 17 C 3.730957 4.602677 3.089321 3.533059 2.509455 18 H 2.356942 2.781662 3.005878 3.787077 2.157355 19 H 3.935702 4.274020 4.466692 5.165400 2.129441 20 H 4.799808 5.592418 4.183649 4.500139 3.112694 21 H 3.809433 4.669695 2.775498 2.894674 3.382200 22 H 4.523251 5.675217 2.986767 3.109144 3.798100 23 H 2.983208 3.154227 4.423945 5.528880 1.101998 11 12 13 14 15 11 C 0.000000 12 C 2.387092 0.000000 13 C 1.392078 1.397966 0.000000 14 H 3.392791 1.099392 2.172063 0.000000 15 H 2.174789 2.173169 1.098808 2.513340 0.000000 16 C 2.514672 2.509435 2.915369 3.481207 4.012916 17 C 1.489625 2.838289 2.462324 3.921050 3.442829 18 H 3.167178 3.367259 3.762421 4.304406 4.849162 19 H 3.363756 3.091741 3.636996 3.907630 4.692626 20 H 2.113452 3.238369 2.827373 4.213919 3.672899 21 H 2.166165 3.870728 3.406526 4.967796 4.314889 22 H 1.100710 3.399787 2.183992 4.326437 2.543338 23 H 3.806625 2.172951 3.402328 2.511582 4.308640 16 17 18 19 20 16 C 0.000000 17 C 1.521002 0.000000 18 H 1.123073 2.171313 0.000000 19 H 1.124945 2.179451 1.794671 0.000000 20 H 2.158994 1.128145 2.985249 2.284533 0.000000 21 H 2.179225 1.123217 2.305148 2.792701 1.807567 22 H 3.482678 2.207248 3.991561 4.309086 2.674339 23 H 2.208409 3.506273 2.554743 2.534492 4.064045 21 22 23 21 H 0.000000 22 H 2.453566 0.000000 23 H 4.285680 4.881125 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 8 0 -2.148883 -0.147255 0.226641 2 6 0 -0.258408 -0.657513 -1.091730 3 6 0 -0.371931 0.750164 -1.038645 4 1 0 0.125680 -1.232243 -1.938792 5 1 0 -0.039176 1.444953 -1.814218 6 6 0 -1.562502 1.061620 -0.202766 7 8 0 -2.114495 2.086341 0.163434 8 6 0 -1.349579 -1.209673 -0.243346 9 8 0 -1.681981 -2.328382 0.112938 10 6 0 1.254980 1.423270 0.248955 11 6 0 1.515307 -1.265985 -0.005472 12 6 0 2.221467 0.926842 -0.630816 13 6 0 2.328878 -0.457378 -0.794229 14 1 0 2.784286 1.609236 -1.283684 15 1 0 2.921748 -0.877941 -1.618251 16 6 0 0.892888 0.663861 1.481761 17 6 0 1.244079 -0.813034 1.387458 18 1 0 -0.202920 0.775182 1.701089 19 1 0 1.431216 1.132818 2.351120 20 1 0 2.188265 -0.990253 1.978912 21 1 0 0.439202 -1.432492 1.867105 22 1 0 1.412145 -2.345895 -0.191794 23 1 0 1.011347 2.497965 0.257384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237168 0.8582861 0.6631961 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 468.9288285821 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) = -0.477970369548E-01 A.U. after 16 cycles Convg = 0.5114D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000826268 0.000427068 0.003226446 2 6 -0.001399512 -0.001887849 -0.000347575 3 6 0.001559823 0.003154828 0.000662492 4 1 0.000428286 -0.000344177 -0.000501858 5 1 0.000315591 -0.000877751 0.000130580 6 6 0.000772148 0.001189568 -0.000810775 7 8 -0.000037568 0.000000225 -0.000121186 8 6 -0.000387275 -0.000342926 -0.000288969 9 8 0.000233023 0.000146053 -0.000459421 10 6 0.001369036 0.002782648 -0.000737125 11 6 0.002525286 -0.002242399 0.001974679 12 6 -0.000569228 -0.002631109 0.002313908 13 6 -0.004636994 0.001159435 -0.000516327 14 1 0.000243784 -0.000347910 -0.001425432 15 1 -0.000211217 0.000212564 -0.000154790 16 6 -0.001216767 0.000973157 -0.002936196 17 6 0.001101985 -0.003217625 0.002177101 18 1 -0.000645787 -0.001319294 0.000258155 19 1 0.000412519 0.001459426 0.000252211 20 1 0.001717477 0.000078529 -0.000471782 21 1 -0.000699170 0.000409554 -0.001913687 22 1 -0.000229870 0.001216995 -0.000173238 23 1 0.000180698 0.000000991 -0.000137209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636994 RMS 0.001419678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004432500 RMS 0.000848131 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06120 -0.00008 0.00312 0.00518 0.00939 Eigenvalues --- 0.01002 0.01166 0.01454 0.01897 0.02132 Eigenvalues --- 0.02197 0.02360 0.02523 0.02713 0.02821 Eigenvalues --- 0.02963 0.03184 0.03380 0.03712 0.03861 Eigenvalues --- 0.03978 0.04399 0.04463 0.04702 0.05386 Eigenvalues --- 0.05841 0.06057 0.07288 0.07540 0.08108 Eigenvalues --- 0.08654 0.09407 0.10280 0.10930 0.11846 Eigenvalues --- 0.12303 0.13983 0.15275 0.16029 0.19020 Eigenvalues --- 0.24665 0.26055 0.26849 0.28268 0.28856 Eigenvalues --- 0.31214 0.31646 0.32472 0.32518 0.33176 Eigenvalues --- 0.33556 0.33876 0.35898 0.36078 0.37307 Eigenvalues --- 0.37734 0.41906 0.43368 0.47420 0.49746 Eigenvalues --- 0.80943 1.10701 1.11495 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D61 R3 1 0.63260 0.57800 0.12799 0.12530 -0.12391 D8 D67 D68 D53 D47 1 -0.11821 -0.11091 -0.10665 0.10602 -0.10153 RFO step: Lambda0=1.033598125D-06 Lambda=-4.19418452D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08679322 RMS(Int)= 0.00506440 Iteration 2 RMS(Cart)= 0.00615050 RMS(Int)= 0.00118622 Iteration 3 RMS(Cart)= 0.00001697 RMS(Int)= 0.00118608 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66553 -0.00052 0.00000 0.00018 -0.00043 2.66510 R2 2.66479 -0.00052 0.00000 -0.00029 -0.00074 2.66405 R3 2.67065 -0.00310 0.00000 -0.02176 -0.02090 2.64975 R4 2.06608 0.00002 0.00000 0.00142 0.00142 2.06749 R5 2.81264 -0.00040 0.00000 0.00109 0.00141 2.81405 R6 4.09520 -0.00073 0.00000 -0.02702 -0.02786 4.06734 R7 2.06575 -0.00056 0.00000 -0.00315 -0.00315 2.06260 R8 2.81129 -0.00089 0.00000 -0.00422 -0.00416 2.80712 R9 4.12195 -0.00117 0.00000 0.03987 0.04090 4.16285 R10 2.30582 0.00002 0.00000 0.00145 0.00145 2.30726 R11 2.30588 0.00018 0.00000 0.00053 0.00053 2.30642 R12 2.64193 -0.00286 0.00000 -0.03520 -0.03534 2.60658 R13 2.82046 -0.00132 0.00000 -0.01188 -0.01053 2.80993 R14 2.08247 -0.00012 0.00000 0.00207 0.00207 2.08455 R15 2.63065 0.00443 0.00000 0.03407 0.03332 2.66397 R16 2.81498 0.00007 0.00000 -0.00441 -0.00526 2.80973 R17 2.08004 0.00038 0.00000 0.00264 0.00264 2.08269 R18 2.64177 -0.00040 0.00000 0.00325 0.00231 2.64408 R19 2.07755 0.00004 0.00000 0.00138 0.00138 2.07893 R20 2.07645 0.00026 0.00000 -0.00066 -0.00066 2.07578 R21 2.87428 -0.00037 0.00000 -0.00136 -0.00067 2.87361 R22 2.12230 0.00086 0.00000 0.00604 0.00604 2.12834 R23 2.12584 -0.00018 0.00000 0.00141 0.00141 2.12725 R24 2.13189 -0.00052 0.00000 -0.00245 -0.00245 2.12944 R25 2.12257 -0.00085 0.00000 -0.00017 -0.00017 2.12241 A1 1.88451 -0.00042 0.00000 -0.00208 -0.00236 1.88216 A2 2.19066 -0.00075 0.00000 -0.00983 -0.00865 2.18201 A3 1.86420 0.00085 0.00000 0.00727 0.00632 1.87052 A4 1.90349 -0.00011 0.00000 -0.01879 -0.02029 1.88320 A5 2.09920 0.00005 0.00000 0.00262 0.00260 2.10180 A6 1.52400 0.00125 0.00000 0.04961 0.05008 1.57408 A7 1.78254 -0.00170 0.00000 -0.03738 -0.03684 1.74570 A8 2.19196 0.00004 0.00000 0.00638 0.00675 2.19870 A9 1.86913 -0.00011 0.00000 -0.00023 -0.00013 1.86900 A10 1.84381 0.00081 0.00000 0.02296 0.02242 1.86623 A11 2.10503 0.00016 0.00000 0.00071 0.00016 2.10520 A12 1.56643 0.00018 0.00000 0.00929 0.00965 1.57608 A13 1.77280 -0.00124 0.00000 -0.04986 -0.05020 1.72260 A14 1.90109 0.00028 0.00000 0.00172 0.00174 1.90283 A15 2.02675 -0.00009 0.00000 -0.00109 -0.00155 2.02520 A16 2.35532 -0.00019 0.00000 -0.00029 -0.00073 2.35459 A17 1.90290 -0.00052 0.00000 -0.00488 -0.00430 1.89859 A18 2.02529 0.00044 0.00000 0.00401 0.00350 2.02880 A19 2.35500 0.00008 0.00000 0.00088 0.00039 2.35539 A20 1.60538 0.00130 0.00000 -0.00472 -0.00342 1.60197 A21 1.72098 -0.00217 0.00000 -0.00896 -0.01039 1.71059 A22 1.71182 0.00047 0.00000 0.00244 0.00239 1.71421 A23 2.10230 0.00115 0.00000 0.01041 0.00926 2.11156 A24 2.09895 -0.00066 0.00000 0.00323 0.00296 2.10191 A25 2.02222 -0.00035 0.00000 -0.00930 -0.00793 2.01430 A26 1.60204 0.00068 0.00000 0.04133 0.04361 1.64565 A27 1.80731 -0.00159 0.00000 -0.07112 -0.07406 1.73324 A28 1.68496 0.00008 0.00000 0.00763 0.00836 1.69332 A29 2.04836 0.00026 0.00000 0.03334 0.03228 2.08063 A30 2.12792 -0.00006 0.00000 -0.02595 -0.02657 2.10135 A31 2.02589 0.00013 0.00000 0.00028 0.00205 2.02794 A32 2.06948 0.00018 0.00000 0.00000 -0.00137 2.06812 A33 2.10273 -0.00014 0.00000 -0.00070 -0.00052 2.10222 A34 2.10116 -0.00010 0.00000 -0.00537 -0.00501 2.09615 A35 2.05332 -0.00074 0.00000 0.00097 -0.00088 2.05244 A36 2.11521 0.00052 0.00000 -0.00646 -0.00583 2.10938 A37 2.10377 0.00015 0.00000 0.00066 0.00144 2.10521 A38 1.96798 0.00117 0.00000 0.02277 0.01756 1.98554 A39 1.92580 -0.00100 0.00000 -0.01714 -0.01585 1.90995 A40 1.88612 0.00025 0.00000 -0.00394 -0.00205 1.88407 A41 1.91096 0.00035 0.00000 0.00665 0.00807 1.91903 A42 1.92006 -0.00112 0.00000 -0.02051 -0.01867 1.90139 A43 1.84905 0.00028 0.00000 0.01106 0.01026 1.85931 A44 1.97716 -0.00117 0.00000 0.00667 0.00021 1.97737 A45 1.86511 0.00004 0.00000 0.00330 0.00453 1.86965 A46 1.88943 0.00050 0.00000 0.01283 0.01492 1.90435 A47 1.92152 0.00053 0.00000 0.00078 0.00363 1.92516 A48 1.86421 0.00034 0.00000 -0.01839 -0.02003 1.84418 A49 3.89868 -0.00064 0.00000 0.00746 0.00384 3.90252 A50 2.18606 -0.00066 0.00000 -0.00245 -0.00243 2.18362 D1 0.04881 -0.00103 0.00000 -0.03066 -0.03046 0.01835 D2 -3.10016 -0.00050 0.00000 0.00735 0.00767 -3.09249 D3 -0.07263 0.00104 0.00000 0.02752 0.02706 -0.04557 D4 3.06919 0.00054 0.00000 0.00133 0.00071 3.06989 D5 -0.06313 0.00011 0.00000 -0.01741 -0.01728 -0.08041 D6 2.57342 0.00032 0.00000 -0.00393 -0.00390 2.56952 D7 -1.83000 -0.00078 0.00000 -0.05027 -0.05097 -1.88097 D8 -2.67444 -0.00028 0.00000 -0.01932 -0.01944 -2.69388 D9 -0.03789 -0.00007 0.00000 -0.00584 -0.00606 -0.04395 D10 1.84187 -0.00117 0.00000 -0.05217 -0.05313 1.78874 D11 1.69455 0.00132 0.00000 0.02848 0.02846 1.72301 D12 -1.95208 0.00152 0.00000 0.04196 0.04184 -1.91024 D13 -0.07232 0.00043 0.00000 -0.00437 -0.00524 -0.07755 D14 0.06929 -0.00056 0.00000 -0.01288 -0.01252 0.05677 D15 -3.07259 0.00008 0.00000 0.02035 0.02089 -3.05170 D16 -2.57541 -0.00062 0.00000 -0.01001 -0.01038 -2.58578 D17 0.56590 0.00002 0.00000 0.02322 0.02303 0.58893 D18 2.06684 -0.00110 0.00000 -0.04708 -0.04809 2.01875 D19 -1.07504 -0.00046 0.00000 -0.01384 -0.01468 -1.08972 D20 -0.98721 0.00073 0.00000 0.02679 0.02660 -0.96061 D21 1.08485 0.00093 0.00000 0.06168 0.05846 1.14331 D22 -3.12377 0.00068 0.00000 0.04579 0.04492 -3.07885 D23 1.22598 0.00040 0.00000 0.03212 0.03286 1.25884 D24 -2.98514 0.00060 0.00000 0.06700 0.06471 -2.92043 D25 -0.91058 0.00035 0.00000 0.05112 0.05118 -0.85940 D26 -2.95568 0.00061 0.00000 0.04312 0.04293 -2.91274 D27 -0.88361 0.00081 0.00000 0.07800 0.07479 -0.80882 D28 1.19095 0.00056 0.00000 0.06212 0.06125 1.25220 D29 -0.00526 0.00067 0.00000 0.02258 0.02265 0.01739 D30 -3.13749 0.00000 0.00000 -0.02563 -0.02573 3.11996 D31 2.66153 0.00083 0.00000 0.03725 0.03747 2.69900 D32 -0.47070 0.00015 0.00000 -0.01097 -0.01091 -0.48162 D33 -1.93461 0.00032 0.00000 0.01765 0.01812 -1.91649 D34 1.21634 -0.00035 0.00000 -0.03057 -0.03026 1.18608 D35 1.09341 0.00047 0.00000 0.01414 0.01519 1.10859 D36 -1.02206 -0.00067 0.00000 0.00563 0.00774 -1.01433 D37 -3.07890 0.00010 0.00000 0.01685 0.01786 -3.06103 D38 -1.12483 0.00020 0.00000 -0.00058 -0.00061 -1.12544 D39 3.04288 -0.00095 0.00000 -0.00909 -0.00806 3.03482 D40 0.98605 -0.00017 0.00000 0.00213 0.00207 0.98812 D41 3.04204 0.00014 0.00000 0.00243 0.00266 3.04470 D42 0.92657 -0.00100 0.00000 -0.00608 -0.00479 0.92178 D43 -1.13027 -0.00023 0.00000 0.00514 0.00534 -1.12493 D44 -1.18067 0.00092 0.00000 -0.01168 -0.01195 -1.19263 D45 1.81146 0.00045 0.00000 -0.05801 -0.05765 1.75380 D46 0.58538 -0.00066 0.00000 -0.02344 -0.02486 0.56052 D47 -2.70568 -0.00112 0.00000 -0.06977 -0.07056 -2.77624 D48 -2.93552 -0.00031 0.00000 -0.01216 -0.01311 -2.94864 D49 0.05660 -0.00078 0.00000 -0.05849 -0.05881 -0.00221 D50 1.32495 0.00036 0.00000 -0.12515 -0.12560 1.19936 D51 -0.81791 -0.00019 0.00000 -0.13732 -0.13672 -0.95463 D52 -2.83216 -0.00012 0.00000 -0.13909 -0.13934 -2.97150 D53 -0.37575 -0.00011 0.00000 -0.11647 -0.11719 -0.49294 D54 -2.51861 -0.00066 0.00000 -0.12864 -0.12832 -2.64693 D55 1.75032 -0.00059 0.00000 -0.13041 -0.13094 1.61938 D56 3.12922 -0.00036 0.00000 -0.12966 -0.13043 2.99878 D57 0.98635 -0.00091 0.00000 -0.14184 -0.14156 0.84479 D58 -1.02790 -0.00084 0.00000 -0.14361 -0.14418 -1.17208 D59 1.22895 -0.00095 0.00000 -0.03779 -0.03773 1.19122 D60 -1.75547 -0.00049 0.00000 -0.00326 -0.00392 -1.75939 D61 -0.62578 0.00044 0.00000 0.01457 0.01643 -0.60935 D62 2.67299 0.00090 0.00000 0.04909 0.05024 2.72322 D63 2.95410 -0.00043 0.00000 -0.00582 -0.00490 2.94920 D64 -0.03032 0.00003 0.00000 0.02870 0.02891 -0.00141 D65 -0.94487 -0.00142 0.00000 -0.17853 -0.17723 -1.12210 D66 -3.02410 -0.00138 0.00000 -0.20049 -0.19893 3.06016 D67 0.78754 -0.00144 0.00000 -0.15918 -0.15942 0.62812 D68 -1.29169 -0.00140 0.00000 -0.18115 -0.18112 -1.47280 D69 -2.76669 -0.00067 0.00000 -0.14727 -0.14662 -2.91332 D70 1.43727 -0.00063 0.00000 -0.16924 -0.16832 1.26895 D71 -0.06605 0.00034 0.00000 0.06932 0.06942 0.00337 D72 2.91945 -0.00008 0.00000 0.03436 0.03501 2.95446 D73 -3.05832 0.00081 0.00000 0.11519 0.11456 -2.94376 D74 -0.07281 0.00039 0.00000 0.08023 0.08015 0.00734 D75 -0.27716 0.00046 0.00000 0.18767 0.18840 -0.08876 D76 1.78803 0.00013 0.00000 0.20439 0.20432 1.99235 D77 -2.46321 0.00112 0.00000 0.19012 0.19084 -2.27238 D78 1.87398 0.00024 0.00000 0.18635 0.18630 2.06028 D79 -2.34402 -0.00009 0.00000 0.20307 0.20222 -2.14180 D80 -0.31208 0.00090 0.00000 0.18880 0.18874 -0.12334 D81 -2.38393 0.00014 0.00000 0.19182 0.19256 -2.19137 D82 -0.31875 -0.00019 0.00000 0.20854 0.20848 -0.11027 D83 1.71320 0.00080 0.00000 0.19427 0.19500 1.90820 Item Value Threshold Converged? Maximum Force 0.004432 0.000450 NO RMS Force 0.000848 0.000300 NO Maximum Displacement 0.529827 0.001800 NO RMS Displacement 0.087294 0.001200 NO Predicted change in Energy=-3.760371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.878199 0.113969 -0.107903 2 6 0 0.303896 2.376897 -0.433538 3 6 0 -0.885825 1.635871 -0.473120 4 1 0 0.493278 3.291315 -1.003594 5 1 0 -1.793132 1.908239 -1.015280 6 6 0 -0.518062 0.209391 -0.282046 7 8 0 -1.139707 -0.839143 -0.212384 8 6 0 1.409565 1.418873 -0.155686 9 8 0 2.606922 1.522108 0.057169 10 6 0 -1.916135 1.973980 1.444392 11 6 0 0.318569 3.507228 1.398049 12 6 0 -2.066288 3.318602 1.176004 13 6 0 -0.923698 4.125784 1.150159 14 1 0 -3.026727 3.710004 0.809079 15 1 0 -0.974714 5.155705 0.771649 16 6 0 -0.838439 1.489252 2.346959 17 6 0 0.389382 2.386020 2.372002 18 1 0 -0.544294 0.443081 2.051185 19 1 0 -1.262160 1.420712 3.387607 20 1 0 0.491719 2.842886 3.396985 21 1 0 1.320150 1.776806 2.217252 22 1 0 1.259130 4.051108 1.213154 23 1 0 -2.758275 1.277155 1.295891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357266 0.000000 3 C 2.358252 1.402185 0.000000 4 H 3.323545 1.094070 2.218969 0.000000 5 H 3.343463 2.226115 1.091479 2.672210 0.000000 6 C 1.410310 2.323068 1.485465 3.322905 2.247114 7 O 2.234119 3.532112 2.501627 4.511468 2.935935 8 C 1.409754 1.489132 2.327374 2.250459 3.351961 9 O 2.235752 2.505072 3.534605 2.953439 4.545295 10 C 3.698319 2.935558 2.202886 3.678761 2.463623 11 C 3.754368 2.152342 2.907544 2.417650 3.583323 12 C 4.537411 3.015826 2.635277 3.361959 2.620203 13 C 4.574299 2.659641 2.972564 2.709762 3.219091 14 H 5.387093 3.796620 3.244922 3.981397 2.845418 15 H 5.442977 3.287719 3.734512 2.963518 3.795914 16 C 3.296149 3.134328 2.824285 4.030770 3.520176 17 C 3.398689 2.806858 3.206805 3.496427 4.057748 18 H 2.606427 3.260816 2.812740 4.303565 3.620703 19 H 4.302012 4.238864 3.884988 5.085604 4.461505 20 H 4.458767 3.863332 4.281615 4.423368 5.055906 21 H 2.892524 2.901650 3.481995 3.653944 4.489884 22 H 4.170296 2.535163 3.643861 2.465317 4.344434 23 H 4.067873 3.684732 2.600797 4.462854 2.582882 6 7 8 9 10 6 C 0.000000 7 O 1.220950 0.000000 8 C 2.279157 3.405971 0.000000 9 O 3.406437 4.436823 1.220503 0.000000 10 C 2.837072 3.355803 3.732114 4.752538 0.000000 11 C 3.794522 4.859116 2.822337 3.312886 2.710516 12 C 3.766977 4.480293 4.178986 5.130114 1.379343 13 C 4.189737 5.153027 3.804827 4.520954 2.387837 14 H 4.442775 5.029809 5.085345 6.090177 2.156576 15 H 5.077877 6.077315 4.528647 5.151856 3.385592 16 C 2.941488 3.473100 3.364774 4.136995 1.486949 17 C 3.550372 4.406682 2.892292 3.319982 2.519057 18 H 2.345051 2.668775 3.104837 3.882082 2.143315 19 H 3.935395 4.252279 4.437684 5.106065 2.123645 20 H 4.635755 5.407997 3.935953 4.168082 3.219530 21 H 3.475961 4.335576 2.401446 2.527175 3.333126 22 H 4.489190 5.630376 2.970693 3.090095 3.801347 23 H 2.940844 3.061597 4.415660 5.511785 1.103095 11 12 13 14 15 11 C 0.000000 12 C 2.402588 0.000000 13 C 1.409712 1.399187 0.000000 14 H 3.402795 1.100124 2.170701 0.000000 15 H 2.186878 2.174852 1.098458 2.510420 0.000000 16 C 2.512235 2.495050 2.896705 3.476409 3.992875 17 C 1.486844 2.886250 2.498772 3.983148 3.477505 18 H 3.249633 3.369130 3.810263 4.286968 4.902173 19 H 3.287947 3.023210 3.526775 3.873417 4.569030 20 H 2.113546 3.420886 2.949145 4.452933 3.793672 21 H 2.160698 3.863845 3.419245 4.961406 4.332797 22 H 1.102110 3.405341 2.185013 4.318356 2.530833 23 H 3.801399 2.158871 3.391401 2.495557 4.301054 16 17 18 19 20 16 C 0.000000 17 C 1.520647 0.000000 18 H 1.126267 2.179378 0.000000 19 H 1.125693 2.165840 1.804749 0.000000 20 H 2.168917 1.126849 2.939995 2.258043 0.000000 21 H 2.181518 1.123129 2.298381 2.857422 1.792929 22 H 3.499774 2.207240 4.119769 4.243128 2.611099 23 H 2.198977 3.506472 2.483518 2.575702 4.174754 21 22 23 21 H 0.000000 22 H 2.486843 0.000000 23 H 4.210952 4.882745 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 8 0 -2.099904 -0.062054 0.221417 2 6 0 -0.265847 -0.663027 -1.132013 3 6 0 -0.306786 0.737767 -1.084862 4 1 0 0.081025 -1.252618 -1.985858 5 1 0 0.063307 1.416351 -1.855499 6 6 0 -1.472086 1.112245 -0.243168 7 8 0 -1.955306 2.165903 0.140269 8 6 0 -1.370292 -1.164500 -0.268161 9 8 0 -1.738447 -2.265503 0.108512 10 6 0 1.304797 1.381208 0.272154 11 6 0 1.433601 -1.314204 0.017084 12 6 0 2.273028 0.861365 -0.561440 13 6 0 2.355588 -0.528135 -0.703557 14 1 0 2.838830 1.519684 -1.237278 15 1 0 2.988249 -0.974221 -1.482888 16 6 0 0.861830 0.643065 1.484565 17 6 0 0.997295 -0.866908 1.366258 18 1 0 -0.205139 0.915907 1.720390 19 1 0 1.482904 0.998697 2.353460 20 1 0 1.771723 -1.226588 2.101567 21 1 0 0.038341 -1.368893 1.665986 22 1 0 1.334226 -2.391329 -0.194040 23 1 0 1.089019 2.462993 0.271409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239138 0.8884637 0.6793896 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 471.2748102665 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) = -0.490240318721E-01 A.U. after 15 cycles Convg = 0.8829D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000881151 0.000089382 0.000556261 2 6 0.003558201 0.005773498 -0.002732310 3 6 -0.003805927 -0.004073464 -0.004144289 4 1 0.000776961 0.000756286 0.001757046 5 1 -0.001028837 0.000004590 0.000654361 6 6 -0.001542475 -0.002251765 0.003316316 7 8 0.000587612 0.000172392 -0.001891207 8 6 0.000274326 -0.001011586 0.000192841 9 8 0.000273561 -0.000466542 -0.002141478 10 6 -0.001075725 -0.012309195 0.002632845 11 6 -0.014154124 0.009560746 -0.002739159 12 6 0.000324141 0.012405163 -0.003871595 13 6 0.015490433 -0.008597408 0.001166602 14 1 -0.000434928 0.001095049 0.000982480 15 1 0.000319386 -0.000017532 0.000741727 16 6 0.001077924 -0.002167360 0.001213501 17 6 -0.000470247 0.000877161 0.002824010 18 1 0.000005486 0.000427963 0.002357128 19 1 -0.000469081 -0.000211334 -0.000236981 20 1 -0.000285401 0.000235438 0.000300572 21 1 0.000096427 -0.000197917 -0.000735611 22 1 -0.000578573 0.000286626 0.000443270 23 1 0.000179710 -0.000380191 -0.000646329 ------------------------------------------------------------------- Cartesian Forces: Max 0.015490433 RMS 0.004006202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015533359 RMS 0.001988467 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06117 -0.00246 0.00210 0.00623 0.00985 Eigenvalues --- 0.01065 0.01368 0.01437 0.01901 0.02148 Eigenvalues --- 0.02283 0.02381 0.02513 0.02714 0.02804 Eigenvalues --- 0.02975 0.03174 0.03372 0.03736 0.03826 Eigenvalues --- 0.03979 0.04402 0.04436 0.04690 0.05813 Eigenvalues --- 0.05914 0.06092 0.07208 0.07408 0.08070 Eigenvalues --- 0.08621 0.09207 0.10176 0.10854 0.11782 Eigenvalues --- 0.12245 0.14030 0.15278 0.16013 0.19080 Eigenvalues --- 0.24775 0.26061 0.26934 0.28290 0.28844 Eigenvalues --- 0.31333 0.31935 0.32446 0.32597 0.33299 Eigenvalues --- 0.33683 0.34090 0.35909 0.36113 0.37591 Eigenvalues --- 0.37765 0.42093 0.43461 0.47523 0.49765 Eigenvalues --- 0.80985 1.10702 1.11495 Eigenvectors required to have negative eigenvalues: R6 R9 D61 D62 R3 1 0.64138 0.56838 0.13095 0.12890 -0.12282 D67 D68 D8 D6 D53 1 -0.11963 -0.11662 -0.11555 0.10089 0.10064 RFO step: Lambda0=5.773781559D-05 Lambda=-4.18103839D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.07894497 RMS(Int)= 0.00291168 Iteration 2 RMS(Cart)= 0.00339151 RMS(Int)= 0.00112846 Iteration 3 RMS(Cart)= 0.00000829 RMS(Int)= 0.00112845 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66510 0.00092 0.00000 -0.00476 -0.00463 2.66047 R2 2.66405 0.00055 0.00000 -0.00054 -0.00044 2.66361 R3 2.64975 0.00645 0.00000 0.03790 0.03698 2.68672 R4 2.06749 -0.00015 0.00000 -0.00309 -0.00309 2.06440 R5 2.81405 0.00139 0.00000 0.00226 0.00221 2.81626 R6 4.06734 0.00286 0.00000 0.12043 0.12038 4.18772 R7 2.06260 0.00053 0.00000 0.00019 0.00019 2.06279 R8 2.80712 0.00157 0.00000 0.00691 0.00688 2.81400 R9 4.16285 0.00123 0.00000 -0.14648 -0.14674 4.01611 R10 2.30726 -0.00056 0.00000 -0.00081 -0.00081 2.30645 R11 2.30642 -0.00014 0.00000 0.00027 0.00027 2.30669 R12 2.60658 0.01139 0.00000 0.08353 0.08242 2.68900 R13 2.80993 0.00187 0.00000 -0.00038 0.00053 2.81046 R14 2.08455 0.00019 0.00000 -0.00234 -0.00234 2.08221 R15 2.66397 -0.01553 0.00000 -0.08307 -0.08319 2.58078 R16 2.80973 0.00303 0.00000 0.02634 0.02697 2.83670 R17 2.08269 -0.00043 0.00000 0.00160 0.00160 2.08429 R18 2.64408 0.00016 0.00000 -0.00751 -0.00879 2.63529 R19 2.07893 0.00044 0.00000 -0.00260 -0.00260 2.07633 R20 2.07578 -0.00029 0.00000 0.00835 0.00835 2.08413 R21 2.87361 0.00133 0.00000 0.00672 0.00867 2.88227 R22 2.12834 -0.00102 0.00000 -0.00245 -0.00245 2.12588 R23 2.12725 -0.00003 0.00000 -0.00050 -0.00050 2.12675 R24 2.12944 0.00034 0.00000 -0.00443 -0.00443 2.12500 R25 2.12241 0.00029 0.00000 -0.00569 -0.00569 2.11672 A1 1.88216 0.00120 0.00000 0.00308 0.00282 1.88497 A2 2.18201 0.00172 0.00000 0.01242 0.01388 2.19589 A3 1.87052 -0.00190 0.00000 -0.01338 -0.01328 1.85724 A4 1.88320 -0.00059 0.00000 -0.05286 -0.05563 1.82756 A5 2.10180 -0.00018 0.00000 -0.01430 -0.01597 2.08583 A6 1.57408 -0.00150 0.00000 0.01269 0.01417 1.58825 A7 1.74570 0.00318 0.00000 0.07213 0.07354 1.81925 A8 2.19870 -0.00001 0.00000 0.00416 0.00520 2.20390 A9 1.86900 0.00035 0.00000 -0.00258 -0.00281 1.86619 A10 1.86623 -0.00091 0.00000 0.03949 0.03506 1.90129 A11 2.10520 -0.00020 0.00000 -0.00027 -0.00082 2.10438 A12 1.57608 -0.00001 0.00000 0.00590 0.00705 1.58313 A13 1.72260 0.00065 0.00000 -0.05280 -0.05054 1.67205 A14 1.90283 -0.00059 0.00000 0.00211 0.00178 1.90461 A15 2.02520 0.00012 0.00000 0.00263 0.00275 2.02795 A16 2.35459 0.00051 0.00000 -0.00457 -0.00439 2.35020 A17 1.89859 0.00098 0.00000 0.00942 0.00918 1.90777 A18 2.02880 -0.00081 0.00000 -0.00997 -0.00989 2.01891 A19 2.35539 -0.00016 0.00000 0.00053 0.00067 2.35606 A20 1.60197 -0.00305 0.00000 -0.03731 -0.03622 1.56574 A21 1.71059 0.00416 0.00000 0.08897 0.08676 1.79736 A22 1.71421 -0.00081 0.00000 -0.01448 -0.01541 1.69881 A23 2.11156 -0.00250 0.00000 -0.02799 -0.02765 2.08391 A24 2.10191 0.00208 0.00000 -0.01721 -0.01831 2.08361 A25 2.01430 0.00035 0.00000 0.03197 0.03201 2.04631 A26 1.64565 -0.00069 0.00000 -0.01635 -0.01473 1.63092 A27 1.73324 0.00201 0.00000 -0.02652 -0.02919 1.70405 A28 1.69332 -0.00012 0.00000 0.02442 0.02553 1.71885 A29 2.08063 0.00069 0.00000 0.02263 0.02214 2.10277 A30 2.10135 -0.00104 0.00000 -0.01569 -0.01669 2.08467 A31 2.02794 -0.00013 0.00000 0.00041 0.00186 2.02979 A32 2.06812 -0.00201 0.00000 -0.02955 -0.03022 2.03789 A33 2.10222 0.00176 0.00000 0.01976 0.01977 2.12199 A34 2.09615 0.00033 0.00000 0.00444 0.00453 2.10068 A35 2.05244 0.00368 0.00000 0.03632 0.03674 2.08918 A36 2.10938 -0.00211 0.00000 -0.00697 -0.00739 2.10200 A37 2.10521 -0.00137 0.00000 -0.02351 -0.02412 2.08109 A38 1.98554 -0.00226 0.00000 0.00937 0.00767 1.99321 A39 1.90995 0.00140 0.00000 0.00661 0.00728 1.91723 A40 1.88407 0.00048 0.00000 -0.00477 -0.00449 1.87957 A41 1.91903 0.00061 0.00000 0.00449 0.00431 1.92334 A42 1.90139 0.00073 0.00000 -0.00509 -0.00401 1.89738 A43 1.85931 -0.00091 0.00000 -0.01236 -0.01258 1.84672 A44 1.97737 0.00178 0.00000 -0.00960 -0.01093 1.96644 A45 1.86965 -0.00117 0.00000 -0.02811 -0.02744 1.84221 A46 1.90435 0.00018 0.00000 0.03079 0.03118 1.93553 A47 1.92516 -0.00098 0.00000 0.00800 0.00837 1.93352 A48 1.84418 0.00035 0.00000 0.01776 0.01659 1.86076 A49 3.90252 0.00080 0.00000 -0.00160 -0.00256 3.89996 A50 2.18362 0.00024 0.00000 -0.02323 -0.02370 2.15992 D1 0.01835 0.00035 0.00000 -0.02665 -0.02575 -0.00740 D2 -3.09249 -0.00070 0.00000 -0.03099 -0.02971 -3.12221 D3 -0.04557 0.00011 0.00000 0.00225 0.00114 -0.04443 D4 3.06989 0.00047 0.00000 0.00165 0.00005 3.06995 D5 -0.08041 -0.00031 0.00000 -0.07480 -0.07514 -0.15555 D6 2.56952 -0.00006 0.00000 -0.07255 -0.07256 2.49697 D7 -1.88097 0.00045 0.00000 -0.11688 -0.11663 -1.99761 D8 -2.69388 0.00063 0.00000 -0.04038 -0.04048 -2.73436 D9 -0.04395 0.00088 0.00000 -0.03813 -0.03790 -0.08184 D10 1.78874 0.00138 0.00000 -0.08245 -0.08197 1.70677 D11 1.72301 -0.00190 0.00000 -0.09400 -0.09443 1.62858 D12 -1.91024 -0.00164 0.00000 -0.09175 -0.09184 -2.00209 D13 -0.07755 -0.00114 0.00000 -0.13607 -0.13592 -0.21347 D14 0.05677 -0.00070 0.00000 0.02328 0.02381 0.08059 D15 -3.05170 -0.00114 0.00000 0.02422 0.02539 -3.02632 D16 -2.58578 -0.00054 0.00000 0.04613 0.04508 -2.54070 D17 0.58893 -0.00098 0.00000 0.04706 0.04665 0.63558 D18 2.01875 -0.00065 0.00000 -0.00945 -0.01209 2.00666 D19 -1.08972 -0.00110 0.00000 -0.00851 -0.01051 -1.10024 D20 -0.96061 -0.00195 0.00000 0.09908 0.09607 -0.86455 D21 1.14331 -0.00103 0.00000 0.11368 0.11069 1.25400 D22 -3.07885 -0.00074 0.00000 0.11423 0.11196 -2.96689 D23 1.25884 -0.00086 0.00000 0.10451 0.10308 1.36191 D24 -2.92043 0.00007 0.00000 0.11910 0.11770 -2.80272 D25 -0.85940 0.00035 0.00000 0.11965 0.11897 -0.74043 D26 -2.91274 -0.00101 0.00000 0.10048 0.10056 -2.81218 D27 -0.80882 -0.00008 0.00000 0.11507 0.11519 -0.69364 D28 1.25220 0.00021 0.00000 0.11562 0.11646 1.36866 D29 0.01739 -0.00077 0.00000 0.04143 0.04077 0.05816 D30 3.11996 0.00054 0.00000 0.04717 0.04600 -3.11722 D31 2.69900 -0.00048 0.00000 0.04509 0.04526 2.74426 D32 -0.48162 0.00083 0.00000 0.05083 0.05049 -0.43112 D33 -1.91649 -0.00014 0.00000 0.01981 0.02285 -1.89365 D34 1.18608 0.00118 0.00000 0.02555 0.02807 1.21415 D35 1.10859 -0.00194 0.00000 0.11510 0.11659 1.22519 D36 -1.01433 0.00066 0.00000 0.13948 0.14211 -0.87222 D37 -3.06103 -0.00049 0.00000 0.08880 0.09055 -2.97048 D38 -1.12544 -0.00170 0.00000 0.09868 0.09856 -1.02688 D39 3.03482 0.00089 0.00000 0.12306 0.12408 -3.12429 D40 0.98812 -0.00026 0.00000 0.07238 0.07252 1.06064 D41 3.04470 -0.00156 0.00000 0.10308 0.10268 -3.13580 D42 0.92178 0.00103 0.00000 0.12746 0.12820 1.04997 D43 -1.12493 -0.00012 0.00000 0.07678 0.07664 -1.04829 D44 -1.19263 -0.00184 0.00000 -0.02421 -0.02272 -1.21535 D45 1.75380 -0.00136 0.00000 -0.05472 -0.05384 1.69997 D46 0.56052 0.00081 0.00000 0.05335 0.05277 0.61328 D47 -2.77624 0.00129 0.00000 0.02285 0.02165 -2.75459 D48 -2.94864 0.00065 0.00000 0.01767 0.01833 -2.93030 D49 -0.00221 0.00113 0.00000 -0.01284 -0.01279 -0.01499 D50 1.19936 -0.00067 0.00000 -0.05425 -0.05676 1.14259 D51 -0.95463 -0.00093 0.00000 -0.07182 -0.07367 -1.02830 D52 -2.97150 -0.00086 0.00000 -0.05807 -0.06013 -3.03163 D53 -0.49294 0.00089 0.00000 -0.05933 -0.05951 -0.55245 D54 -2.64693 0.00064 0.00000 -0.07689 -0.07642 -2.72335 D55 1.61938 0.00071 0.00000 -0.06314 -0.06288 1.55651 D56 2.99878 0.00066 0.00000 -0.01625 -0.01609 2.98269 D57 0.84479 0.00040 0.00000 -0.03381 -0.03300 0.81179 D58 -1.17208 0.00047 0.00000 -0.02006 -0.01946 -1.19153 D59 1.19122 0.00165 0.00000 0.00621 0.00403 1.19525 D60 -1.75939 0.00062 0.00000 -0.02543 -0.02748 -1.78687 D61 -0.60935 -0.00043 0.00000 0.04206 0.04276 -0.56658 D62 2.72322 -0.00146 0.00000 0.01042 0.01126 2.73448 D63 2.94920 0.00089 0.00000 0.02196 0.02195 2.97115 D64 -0.00141 -0.00014 0.00000 -0.00968 -0.00955 -0.01097 D65 -1.12210 0.00104 0.00000 -0.02379 -0.02299 -1.14509 D66 3.06016 0.00053 0.00000 -0.03725 -0.03676 3.02340 D67 0.62812 0.00162 0.00000 -0.05281 -0.05261 0.57551 D68 -1.47280 0.00111 0.00000 -0.06628 -0.06638 -1.53919 D69 -2.91332 0.00013 0.00000 -0.03761 -0.03697 -2.95029 D70 1.26895 -0.00038 0.00000 -0.05108 -0.05075 1.21820 D71 0.00337 -0.00038 0.00000 -0.04640 -0.04656 -0.04319 D72 2.95446 0.00056 0.00000 -0.01296 -0.01362 2.94084 D73 -2.94376 -0.00102 0.00000 -0.01779 -0.01767 -2.96143 D74 0.00734 -0.00008 0.00000 0.01565 0.01527 0.02261 D75 -0.08876 0.00034 0.00000 0.06799 0.06775 -0.02100 D76 1.99235 0.00012 0.00000 0.04756 0.04727 2.03961 D77 -2.27238 0.00010 0.00000 0.09122 0.09145 -2.18092 D78 2.06028 0.00101 0.00000 0.08682 0.08634 2.14663 D79 -2.14180 0.00079 0.00000 0.06639 0.06586 -2.07595 D80 -0.12334 0.00078 0.00000 0.11005 0.11004 -0.01330 D81 -2.19137 0.00068 0.00000 0.07155 0.07133 -2.12004 D82 -0.11027 0.00047 0.00000 0.05112 0.05084 -0.05943 D83 1.90820 0.00045 0.00000 0.09478 0.09503 2.00322 Item Value Threshold Converged? Maximum Force 0.015533 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.320960 0.001800 NO RMS Displacement 0.078691 0.001200 NO Predicted change in Energy=-3.056766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.781999 0.062438 -0.143338 2 6 0 0.352818 2.371558 -0.427248 3 6 0 -0.895177 1.691724 -0.468611 4 1 0 0.618109 3.256899 -1.009660 5 1 0 -1.799259 2.031667 -0.977160 6 6 0 -0.601395 0.237824 -0.337058 7 8 0 -1.279054 -0.777277 -0.332038 8 6 0 1.388193 1.334900 -0.154592 9 8 0 2.585824 1.352264 0.080685 10 6 0 -1.851100 1.889401 1.419178 11 6 0 0.278916 3.570882 1.434747 12 6 0 -2.072256 3.269932 1.154534 13 6 0 -0.948414 4.095538 1.145765 14 1 0 -3.032017 3.634200 0.762853 15 1 0 -1.039375 5.125155 0.761121 16 6 0 -0.785097 1.491230 2.376756 17 6 0 0.411828 2.436062 2.408331 18 1 0 -0.445743 0.441670 2.155809 19 1 0 -1.243921 1.455313 3.403781 20 1 0 0.516669 2.916972 3.419390 21 1 0 1.364149 1.877569 2.219028 22 1 0 1.182176 4.182160 1.270502 23 1 0 -2.664520 1.167763 1.241209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365763 0.000000 3 C 2.360782 1.421751 0.000000 4 H 3.313903 1.092434 2.243333 0.000000 5 H 3.352017 2.247079 1.091581 2.710335 0.000000 6 C 1.407859 2.339118 1.489106 3.324815 2.249996 7 O 2.233533 3.547848 2.502394 4.509209 2.928645 8 C 1.409523 1.490303 2.332318 2.240145 3.364811 9 O 2.228816 2.506646 3.540385 2.947608 4.561752 10 C 3.565454 2.915308 2.125233 3.723748 2.401117 11 C 3.879770 2.216046 2.921044 2.487723 3.536282 12 C 4.485450 3.031517 2.551638 3.452821 2.480311 13 C 4.574058 2.672018 2.896095 2.793416 3.080635 14 H 5.303337 3.803644 3.139395 4.075240 2.667479 15 H 5.455873 3.306466 3.649861 3.061585 3.628871 16 C 3.293647 3.151549 2.854545 4.068709 3.545328 17 C 3.504587 2.836926 3.246397 3.521220 4.063741 18 H 2.633864 3.321799 2.941463 4.367778 3.765049 19 H 4.315844 4.250396 3.895245 5.117747 4.453451 20 H 4.572941 3.888566 4.314058 4.443234 5.047469 21 H 3.035518 2.875690 3.516034 3.589367 4.499613 22 H 4.373921 2.616958 3.679970 2.524563 4.308777 23 H 3.875204 3.652013 2.515670 4.495171 2.533016 6 7 8 9 10 6 C 0.000000 7 O 1.220523 0.000000 8 C 2.279326 3.406902 0.000000 9 O 3.402183 4.431994 1.220647 0.000000 10 C 2.715482 3.241168 3.643795 4.665446 0.000000 11 C 3.876018 4.945228 2.959072 3.475280 2.713778 12 C 3.685371 4.383944 4.175268 5.150565 1.422959 13 C 4.147427 5.102700 3.843408 4.598999 2.399299 14 H 4.318923 4.871631 5.066235 6.101862 2.206728 15 H 5.028303 6.007590 4.593217 5.276341 3.400300 16 C 2.994923 3.567588 3.339963 4.080976 1.487231 17 C 3.660059 4.549094 2.955405 3.364345 2.529448 18 H 2.506026 2.893030 3.082066 3.784933 2.147925 19 H 3.986101 4.352245 4.427702 5.071542 2.120318 20 H 4.747505 5.562851 4.004479 4.228081 3.265437 21 H 3.617417 4.532403 2.434983 2.518124 3.313266 22 H 4.617701 5.763835 3.190646 3.375530 3.805209 23 H 2.759022 2.859686 4.289601 5.380240 1.101856 11 12 13 14 15 11 C 0.000000 12 C 2.386860 0.000000 13 C 1.365692 1.394533 0.000000 14 H 3.379013 1.098747 2.168145 0.000000 15 H 2.146493 2.159506 1.102876 2.488688 0.000000 16 C 2.518821 2.512844 2.885209 3.499378 3.985015 17 C 1.501115 2.904827 2.489616 4.000399 3.471385 18 H 3.291964 3.412795 3.824084 4.338362 4.922660 19 H 3.266766 3.006343 3.486653 3.862555 4.526945 20 H 2.103077 3.457844 2.950399 4.490520 3.789953 21 H 2.158734 3.857552 3.379235 4.953027 4.295257 22 H 1.102958 3.381854 2.135996 4.279882 2.466576 23 H 3.804768 2.185728 3.394996 2.539132 4.304943 16 17 18 19 20 16 C 0.000000 17 C 1.525233 0.000000 18 H 1.124969 2.185588 0.000000 19 H 1.125429 2.166633 1.794992 0.000000 20 H 2.194179 1.124503 2.941087 2.288312 0.000000 21 H 2.189383 1.120119 2.311172 2.895509 1.799847 22 H 3.512132 2.221925 4.174345 4.227591 2.580954 23 H 2.219534 3.526284 2.507325 2.603365 4.233695 21 22 23 21 H 0.000000 22 H 2.498790 0.000000 23 H 4.205965 4.887180 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 8 0 -2.099011 -0.102836 0.232010 2 6 0 -0.264110 -0.666629 -1.150780 3 6 0 -0.308103 0.750691 -1.047612 4 1 0 0.038202 -1.234228 -2.033872 5 1 0 0.078343 1.463725 -1.778222 6 6 0 -1.495605 1.088072 -0.214875 7 8 0 -2.009127 2.127898 0.165564 8 6 0 -1.359226 -1.186129 -0.283692 9 8 0 -1.717473 -2.293728 0.083544 10 6 0 1.138550 1.383874 0.374671 11 6 0 1.592918 -1.250604 -0.091875 12 6 0 2.175681 1.022185 -0.529959 13 6 0 2.359331 -0.340534 -0.762321 14 1 0 2.659677 1.766159 -1.177644 15 1 0 3.013028 -0.662531 -1.590170 16 6 0 0.856734 0.514133 1.547696 17 6 0 1.122977 -0.968024 1.305497 18 1 0 -0.203626 0.667313 1.890812 19 1 0 1.507313 0.863779 2.396863 20 1 0 1.940091 -1.344273 1.980232 21 1 0 0.211996 -1.578125 1.534753 22 1 0 1.624388 -2.311566 -0.391686 23 1 0 0.820592 2.436864 0.439487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181264 0.8828020 0.6774435 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 470.5507871805 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) = -0.458827357035E-01 A.U. after 16 cycles Convg = 0.2650D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001098127 -0.000510502 0.000093993 2 6 -0.008772571 -0.005828641 0.001633541 3 6 0.009786753 -0.000975756 -0.001122687 4 1 -0.001231842 0.001827384 0.004031211 5 1 0.001038775 -0.000270517 -0.003902746 6 6 0.000769966 0.000968437 0.003170400 7 8 -0.000354989 -0.000516092 -0.001179658 8 6 -0.001568298 0.003131501 0.000875389 9 8 0.001034273 0.000284683 -0.001822209 10 6 -0.005876556 0.028559767 -0.006893913 11 6 0.029834010 -0.018667686 0.006503769 12 6 0.005345955 -0.024580152 0.004373494 13 6 -0.028127419 0.016333098 -0.006146399 14 1 -0.000490368 -0.001746431 0.002245472 15 1 -0.000265008 0.000027354 0.000389971 16 6 0.002632222 -0.000073367 0.002621471 17 6 -0.004075144 0.008560865 -0.008282472 18 1 0.000857622 0.000650161 -0.001088553 19 1 -0.000854605 0.000377442 0.000378406 20 1 -0.001484320 -0.002785558 0.002064654 21 1 0.000753095 -0.001583305 0.000070591 22 1 0.001783053 -0.002422908 0.000114750 23 1 0.000363524 -0.000759777 0.001871526 ------------------------------------------------------------------- Cartesian Forces: Max 0.029834010 RMS 0.008005780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027542982 RMS 0.003399914 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06141 -0.00724 0.00198 0.00611 0.01013 Eigenvalues --- 0.01090 0.01359 0.01493 0.01905 0.02164 Eigenvalues --- 0.02291 0.02466 0.02660 0.02750 0.02895 Eigenvalues --- 0.02982 0.03188 0.03387 0.03813 0.03831 Eigenvalues --- 0.03985 0.04411 0.04432 0.04713 0.05845 Eigenvalues --- 0.05943 0.06639 0.07160 0.07492 0.08073 Eigenvalues --- 0.08625 0.09362 0.10222 0.10886 0.11829 Eigenvalues --- 0.12251 0.14063 0.15291 0.16211 0.19149 Eigenvalues --- 0.24888 0.26059 0.27043 0.28290 0.28995 Eigenvalues --- 0.31381 0.32159 0.32463 0.32751 0.33387 Eigenvalues --- 0.33790 0.34934 0.35936 0.36134 0.37771 Eigenvalues --- 0.38536 0.42501 0.43532 0.47736 0.49839 Eigenvalues --- 0.80931 1.10702 1.11496 Eigenvectors required to have negative eigenvalues: R6 R9 D61 D62 R3 1 -0.63055 -0.57428 -0.12913 -0.12832 0.12246 D67 D68 D8 D6 D53 1 0.11578 0.11362 0.11182 -0.10625 -0.10456 RFO step: Lambda0=5.079566766D-05 Lambda=-1.01930911D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.07891134 RMS(Int)= 0.00271571 Iteration 2 RMS(Cart)= 0.00336676 RMS(Int)= 0.00062925 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00062922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66047 -0.00146 0.00000 -0.00031 -0.00040 2.66006 R2 2.66361 0.00002 0.00000 0.00613 0.00578 2.66939 R3 2.68672 -0.00689 0.00000 -0.03698 -0.03671 2.65001 R4 2.06440 -0.00097 0.00000 -0.00115 -0.00115 2.06325 R5 2.81626 -0.00245 0.00000 -0.00518 -0.00530 2.81096 R6 4.18772 -0.00440 0.00000 0.04375 0.04343 4.23115 R7 2.06279 0.00087 0.00000 0.00410 0.00410 2.06689 R8 2.81400 -0.00020 0.00000 -0.00047 -0.00019 2.81381 R9 4.01611 0.00351 0.00000 0.09493 0.09495 4.11106 R10 2.30645 0.00062 0.00000 0.00022 0.00022 2.30668 R11 2.30669 0.00067 0.00000 0.00083 0.00083 2.30751 R12 2.68900 -0.02172 0.00000 -0.08574 -0.08465 2.60435 R13 2.81046 0.00133 0.00000 0.01917 0.01858 2.82904 R14 2.08221 -0.00007 0.00000 0.00506 0.00506 2.08727 R15 2.58078 0.02754 0.00000 0.11949 0.11923 2.70001 R16 2.83670 -0.00884 0.00000 -0.05916 -0.05908 2.77762 R17 2.08429 0.00010 0.00000 -0.00461 -0.00461 2.07968 R18 2.63529 0.00014 0.00000 0.01233 0.01320 2.64849 R19 2.07633 -0.00095 0.00000 0.00300 0.00300 2.07933 R20 2.08413 -0.00009 0.00000 -0.00893 -0.00893 2.07520 R21 2.88227 -0.00356 0.00000 -0.00667 -0.00728 2.87499 R22 2.12588 -0.00013 0.00000 0.00095 0.00095 2.12684 R23 2.12675 0.00068 0.00000 0.00301 0.00301 2.12976 R24 2.12500 0.00053 0.00000 0.00606 0.00606 2.13107 R25 2.11672 0.00142 0.00000 0.01001 0.01001 2.12673 A1 1.88497 -0.00155 0.00000 -0.00444 -0.00478 1.88019 A2 2.19589 -0.00083 0.00000 0.02648 0.02629 2.22218 A3 1.85724 0.00112 0.00000 0.00521 0.00527 1.86251 A4 1.82756 0.00354 0.00000 0.04253 0.04048 1.86805 A5 2.08583 -0.00019 0.00000 -0.02841 -0.02825 2.05758 A6 1.58825 -0.00081 0.00000 -0.07708 -0.07556 1.51268 A7 1.81925 -0.00319 0.00000 0.03709 0.03614 1.85539 A8 2.20390 -0.00016 0.00000 -0.02317 -0.02268 2.18122 A9 1.86619 0.00044 0.00000 0.00924 0.00864 1.87483 A10 1.90129 -0.00164 0.00000 -0.05762 -0.05886 1.84243 A11 2.10438 -0.00029 0.00000 0.02055 0.02066 2.12504 A12 1.58313 0.00073 0.00000 0.06698 0.06675 1.64988 A13 1.67205 0.00094 0.00000 -0.02836 -0.02762 1.64443 A14 1.90461 -0.00003 0.00000 -0.00576 -0.00566 1.89894 A15 2.02795 0.00021 0.00000 0.00705 0.00668 2.03463 A16 2.35020 -0.00015 0.00000 -0.00023 -0.00061 2.34959 A17 1.90777 0.00013 0.00000 -0.00161 -0.00201 1.90576 A18 2.01891 0.00043 0.00000 0.00088 0.00085 2.01976 A19 2.35606 -0.00055 0.00000 0.00164 0.00161 2.35767 A20 1.56574 0.00452 0.00000 0.02729 0.02684 1.59259 A21 1.79736 -0.00452 0.00000 0.00325 0.00275 1.80011 A22 1.69881 0.00110 0.00000 -0.00279 -0.00296 1.69585 A23 2.08391 0.00239 0.00000 0.00151 0.00147 2.08538 A24 2.08361 -0.00177 0.00000 0.04094 0.04079 2.12439 A25 2.04631 -0.00106 0.00000 -0.05099 -0.05102 1.99529 A26 1.63092 -0.00066 0.00000 0.03452 0.03243 1.66335 A27 1.70405 -0.00048 0.00000 -0.07524 -0.07461 1.62945 A28 1.71885 0.00049 0.00000 0.02458 0.02509 1.74393 A29 2.10277 -0.00246 0.00000 -0.00865 -0.00846 2.09431 A30 2.08467 0.00255 0.00000 0.00785 0.00783 2.09250 A31 2.02979 0.00016 0.00000 0.00668 0.00647 2.03626 A32 2.03789 0.00534 0.00000 0.02265 0.02243 2.06033 A33 2.12199 -0.00452 0.00000 -0.01553 -0.01622 2.10576 A34 2.10068 -0.00064 0.00000 0.00421 0.00364 2.10432 A35 2.08918 -0.00741 0.00000 -0.02994 -0.03108 2.05810 A36 2.10200 0.00395 0.00000 0.00132 0.00177 2.10377 A37 2.08109 0.00333 0.00000 0.03210 0.03251 2.11360 A38 1.99321 0.00193 0.00000 -0.00682 -0.00781 1.98541 A39 1.91723 -0.00034 0.00000 0.00747 0.00778 1.92501 A40 1.87957 -0.00110 0.00000 -0.01435 -0.01414 1.86543 A41 1.92334 -0.00166 0.00000 0.01648 0.01649 1.93982 A42 1.89738 0.00031 0.00000 0.00072 0.00110 1.89848 A43 1.84672 0.00082 0.00000 -0.00425 -0.00438 1.84234 A44 1.96644 -0.00005 0.00000 0.02071 0.02063 1.98707 A45 1.84221 0.00297 0.00000 0.07536 0.07610 1.91830 A46 1.93553 -0.00267 0.00000 -0.05833 -0.05927 1.87626 A47 1.93352 -0.00085 0.00000 -0.00104 -0.00111 1.93241 A48 1.86076 0.00054 0.00000 -0.00276 -0.00325 1.85751 A49 3.89996 -0.00090 0.00000 0.01967 0.01952 3.91948 A50 2.15992 -0.00034 0.00000 -0.02839 -0.02823 2.13170 D1 -0.00740 0.00024 0.00000 -0.03510 -0.03479 -0.04219 D2 -3.12221 -0.00052 0.00000 -0.06834 -0.06793 3.09305 D3 -0.04443 0.00057 0.00000 0.04775 0.04740 0.00298 D4 3.06995 0.00116 0.00000 0.07586 0.07541 -3.13783 D5 -0.15555 0.00147 0.00000 -0.00825 -0.00782 -0.16338 D6 2.49697 0.00137 0.00000 0.01335 0.01366 2.51063 D7 -1.99761 0.00198 0.00000 -0.03705 -0.03594 -2.03354 D8 -2.73436 0.00121 0.00000 -0.00306 -0.00283 -2.73720 D9 -0.08184 0.00112 0.00000 0.01854 0.01865 -0.06319 D10 1.70677 0.00172 0.00000 -0.03186 -0.03095 1.67582 D11 1.62858 0.00287 0.00000 -0.06372 -0.06335 1.56523 D12 -2.00209 0.00278 0.00000 -0.04212 -0.04187 -2.04395 D13 -0.21347 0.00339 0.00000 -0.09252 -0.09147 -0.30494 D14 0.08059 -0.00101 0.00000 -0.04131 -0.04124 0.03934 D15 -3.02632 -0.00180 0.00000 -0.07710 -0.07694 -3.10325 D16 -2.54070 -0.00096 0.00000 -0.05675 -0.05650 -2.59720 D17 0.63558 -0.00175 0.00000 -0.09254 -0.09219 0.54339 D18 2.00666 0.00204 0.00000 0.02301 0.02206 2.02873 D19 -1.10024 0.00126 0.00000 -0.01278 -0.01364 -1.11387 D20 -0.86455 0.00204 0.00000 0.11947 0.12186 -0.74268 D21 1.25400 -0.00067 0.00000 0.10587 0.10742 1.36143 D22 -2.96689 -0.00051 0.00000 0.10037 0.10148 -2.86540 D23 1.36191 0.00168 0.00000 0.13043 0.13156 1.49348 D24 -2.80272 -0.00103 0.00000 0.11683 0.11713 -2.68560 D25 -0.74043 -0.00087 0.00000 0.11134 0.11119 -0.62924 D26 -2.81218 0.00069 0.00000 0.08352 0.08391 -2.72827 D27 -0.69364 -0.00202 0.00000 0.06992 0.06947 -0.62416 D28 1.36866 -0.00186 0.00000 0.06442 0.06353 1.43220 D29 0.05816 -0.00087 0.00000 0.00947 0.00935 0.06751 D30 -3.11722 0.00008 0.00000 0.05152 0.05112 -3.06610 D31 2.74426 -0.00093 0.00000 0.01507 0.01552 2.75978 D32 -0.43112 0.00003 0.00000 0.05712 0.05729 -0.37384 D33 -1.89365 0.00044 0.00000 0.07947 0.08031 -1.81334 D34 1.21415 0.00140 0.00000 0.12152 0.12208 1.33623 D35 1.22519 0.00188 0.00000 0.09417 0.09279 1.31797 D36 -0.87222 -0.00121 0.00000 0.08500 0.08350 -0.78872 D37 -2.97048 0.00082 0.00000 0.13932 0.13792 -2.83256 D38 -1.02688 0.00221 0.00000 0.10628 0.10663 -0.92025 D39 -3.12429 -0.00087 0.00000 0.09711 0.09734 -3.02695 D40 1.06064 0.00116 0.00000 0.15143 0.15176 1.21239 D41 -3.13580 0.00235 0.00000 0.07927 0.07998 -3.05583 D42 1.04997 -0.00074 0.00000 0.07011 0.07069 1.12067 D43 -1.04829 0.00129 0.00000 0.12442 0.12511 -0.92318 D44 -1.21535 0.00221 0.00000 -0.00415 -0.00327 -1.21861 D45 1.69997 0.00305 0.00000 0.05244 0.05289 1.75285 D46 0.61328 -0.00004 0.00000 0.01568 0.01594 0.62922 D47 -2.75459 0.00080 0.00000 0.07227 0.07209 -2.68250 D48 -2.93030 -0.00148 0.00000 -0.01959 -0.01993 -2.95024 D49 -0.01499 -0.00064 0.00000 0.03700 0.03622 0.02123 D50 1.14259 0.00087 0.00000 -0.02588 -0.02663 1.11597 D51 -1.02830 0.00190 0.00000 -0.04856 -0.04888 -1.07718 D52 -3.03163 0.00171 0.00000 -0.03958 -0.03998 -3.07161 D53 -0.55245 -0.00252 0.00000 -0.06067 -0.06071 -0.61316 D54 -2.72335 -0.00149 0.00000 -0.08334 -0.08296 -2.80631 D55 1.55651 -0.00169 0.00000 -0.07437 -0.07406 1.48244 D56 2.98269 -0.00093 0.00000 -0.04669 -0.04732 2.93537 D57 0.81179 0.00011 0.00000 -0.06936 -0.06957 0.74223 D58 -1.19153 -0.00009 0.00000 -0.06039 -0.06067 -1.25221 D59 1.19525 -0.00169 0.00000 -0.05327 -0.05398 1.14127 D60 -1.78687 -0.00103 0.00000 -0.08138 -0.08172 -1.86859 D61 -0.56658 -0.00029 0.00000 0.01545 0.01521 -0.55138 D62 2.73448 0.00036 0.00000 -0.01266 -0.01254 2.72195 D63 2.97115 -0.00104 0.00000 -0.00297 -0.00339 2.96776 D64 -0.01097 -0.00039 0.00000 -0.03107 -0.03113 -0.04210 D65 -1.14509 0.00019 0.00000 -0.04749 -0.04594 -1.19103 D66 3.02340 0.00156 0.00000 -0.03729 -0.03705 2.98634 D67 0.57551 -0.00143 0.00000 -0.05494 -0.05448 0.52103 D68 -1.53919 -0.00007 0.00000 -0.04474 -0.04560 -1.58478 D69 -2.95029 -0.00015 0.00000 -0.03669 -0.03603 -2.98631 D70 1.21820 0.00121 0.00000 -0.02648 -0.02714 1.19106 D71 -0.04319 0.00029 0.00000 0.00331 0.00326 -0.03993 D72 2.94084 -0.00028 0.00000 0.02834 0.02831 2.96915 D73 -2.96143 0.00001 0.00000 -0.04980 -0.05011 -3.01154 D74 0.02261 -0.00056 0.00000 -0.02477 -0.02506 -0.00246 D75 -0.02100 -0.00073 0.00000 0.05874 0.05921 0.03821 D76 2.03961 0.00118 0.00000 0.12827 0.12780 2.16741 D77 -2.18092 -0.00039 0.00000 0.08714 0.08743 -2.09349 D78 2.14663 -0.00106 0.00000 0.07662 0.07685 2.22348 D79 -2.07595 0.00086 0.00000 0.14615 0.14544 -1.93050 D80 -0.01330 -0.00071 0.00000 0.10501 0.10507 0.09178 D81 -2.12004 -0.00081 0.00000 0.08102 0.08141 -2.03863 D82 -0.05943 0.00111 0.00000 0.15055 0.15000 0.09057 D83 2.00322 -0.00046 0.00000 0.10941 0.10963 2.11286 Item Value Threshold Converged? Maximum Force 0.027543 0.000450 NO RMS Force 0.003400 0.000300 NO Maximum Displacement 0.294102 0.001800 NO RMS Displacement 0.078920 0.001200 NO Predicted change in Energy=-7.722207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.708609 0.002859 -0.084438 2 6 0 0.383771 2.324815 -0.388617 3 6 0 -0.864395 1.700295 -0.524902 4 1 0 0.742846 3.209234 -0.918666 5 1 0 -1.710851 2.106647 -1.085868 6 6 0 -0.646301 0.233685 -0.388419 7 8 0 -1.359314 -0.752077 -0.487671 8 6 0 1.366991 1.252613 -0.078283 9 8 0 2.562580 1.220592 0.167862 10 6 0 -1.831452 1.899379 1.413621 11 6 0 0.272552 3.622155 1.432863 12 6 0 -2.106262 3.228390 1.173737 13 6 0 -1.033436 4.129999 1.153736 14 1 0 -3.108572 3.543930 0.847319 15 1 0 -1.168379 5.164725 0.811585 16 6 0 -0.744102 1.533766 2.375491 17 6 0 0.439048 2.489980 2.355321 18 1 0 -0.411323 0.472467 2.203469 19 1 0 -1.201267 1.544026 3.405573 20 1 0 0.586091 2.869811 3.406911 21 1 0 1.385024 1.947131 2.077814 22 1 0 1.155306 4.258040 1.266909 23 1 0 -2.593811 1.113383 1.268638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364217 0.000000 3 C 2.355767 1.402325 0.000000 4 H 3.313299 1.091827 2.239458 0.000000 5 H 3.358953 2.218377 1.093751 2.695234 0.000000 6 C 1.407645 2.331066 1.489006 3.326377 2.264440 7 O 2.238042 3.537714 2.502092 4.505200 2.941721 8 C 1.412583 1.487497 2.319262 2.219046 3.349285 9 O 2.232429 2.505232 3.529051 2.906316 4.540830 10 C 3.506119 2.887259 2.175478 3.712451 2.510966 11 C 3.948626 2.239029 2.969687 2.433386 3.546077 12 C 4.462124 3.075331 2.600516 3.534959 2.553522 13 C 4.647696 2.765144 2.958016 2.880596 3.093327 14 H 5.289444 3.900031 3.212212 4.250194 2.785071 15 H 5.565141 3.451774 3.725705 3.235814 3.639567 16 C 3.241187 3.088389 2.907659 3.983676 3.639203 17 C 3.494404 2.749460 3.258566 3.365800 4.075634 18 H 2.590230 3.283638 3.026028 4.309261 3.896031 19 H 4.266497 4.185434 3.947979 5.025091 4.555136 20 H 4.519285 3.839790 4.350958 4.341704 5.103276 21 H 2.985475 2.688575 3.448905 3.314240 4.429308 22 H 4.486896 2.659585 3.719118 2.459035 4.287063 23 H 3.737653 3.616636 2.559713 4.506681 2.703681 6 7 8 9 10 6 C 0.000000 7 O 1.220642 0.000000 8 C 2.277662 3.408684 0.000000 9 O 3.402991 4.438739 1.221083 0.000000 10 C 2.725154 3.296671 3.588052 4.617378 0.000000 11 C 3.955134 5.048301 3.015972 3.551333 2.719405 12 C 3.679684 4.377479 4.187450 5.180842 1.378164 13 C 4.208251 5.160919 3.944524 4.729475 2.383283 14 H 4.306686 4.826777 5.112489 6.166160 2.157842 15 H 5.101738 6.060782 4.746007 5.467232 3.385942 16 C 3.055973 3.715005 3.249118 3.988214 1.497063 17 C 3.714426 4.672007 2.883502 3.302380 2.527999 18 H 2.613448 3.104904 2.996235 3.680691 2.162569 19 H 4.052080 4.522656 4.337986 4.975332 2.119264 20 H 4.782518 5.663077 3.920677 4.137375 3.280162 21 H 3.625532 4.625887 2.265267 2.358477 3.284684 22 H 4.709706 5.873938 3.299537 3.523410 3.808613 23 H 2.704164 2.844037 4.185874 5.273668 1.104536 11 12 13 14 15 11 C 0.000000 12 C 2.425068 0.000000 13 C 1.428784 1.401519 0.000000 14 H 3.432343 1.100336 2.177971 0.000000 15 H 2.200407 2.181783 1.098151 2.528360 0.000000 16 C 2.506691 2.484239 2.883891 3.459304 3.976138 17 C 1.469853 2.901723 2.510314 3.996309 3.481551 18 H 3.313918 3.395332 3.855711 4.306760 4.952551 19 H 3.222165 2.938909 3.433102 3.765911 4.454134 20 H 2.135695 3.516307 3.047580 4.544941 3.883364 21 H 2.111696 3.827278 3.386411 4.925067 4.298385 22 H 1.100521 3.421504 2.195403 4.343578 2.535530 23 H 3.812734 2.172547 3.398226 2.519929 4.319042 16 17 18 19 20 16 C 0.000000 17 C 1.521380 0.000000 18 H 1.125473 2.194664 0.000000 19 H 1.127020 2.165293 1.793685 0.000000 20 H 2.149013 1.127712 2.861882 2.225389 0.000000 21 H 2.189214 1.125418 2.327506 2.935019 1.804475 22 H 3.501196 2.196293 4.202623 4.182486 2.613579 23 H 2.196194 3.503446 2.459255 2.586720 4.215333 21 22 23 21 H 0.000000 22 H 2.459804 0.000000 23 H 4.145000 4.893337 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 8 0 -2.082424 -0.141316 0.279192 2 6 0 -0.257244 -0.620236 -1.145194 3 6 0 -0.360342 0.774478 -1.041943 4 1 0 0.061952 -1.197821 -2.015018 5 1 0 0.007185 1.487093 -1.785847 6 6 0 -1.544550 1.072049 -0.189744 7 8 0 -2.115098 2.093254 0.158942 8 6 0 -1.325829 -1.193148 -0.283484 9 8 0 -1.674180 -2.321559 0.026974 10 6 0 1.081871 1.355317 0.479685 11 6 0 1.689116 -1.205282 -0.205695 12 6 0 2.127834 1.171944 -0.398763 13 6 0 2.441678 -0.138091 -0.785501 14 1 0 2.592581 2.031364 -0.904872 15 1 0 3.152597 -0.334435 -1.599121 16 6 0 0.849801 0.354196 1.568306 17 6 0 1.166441 -1.077358 1.162120 18 1 0 -0.201122 0.441623 1.961506 19 1 0 1.519112 0.643945 2.427517 20 1 0 1.918005 -1.480837 1.899745 21 1 0 0.252401 -1.727893 1.251010 22 1 0 1.791365 -2.226912 -0.601881 23 1 0 0.666880 2.357637 0.687379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266702 0.8720647 0.6666088 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 469.9152123222 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) = -0.440876685589E-01 A.U. after 15 cycles Convg = 0.9903D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000394133 0.000489279 -0.000779570 2 6 0.001868845 0.001009848 -0.006831566 3 6 0.002830445 0.000007136 -0.004371745 4 1 -0.002825543 0.003638981 0.002759962 5 1 -0.000999070 -0.002041111 0.002119605 6 6 -0.001334163 0.000071686 0.002169554 7 8 0.000660822 0.000533915 0.000547314 8 6 0.002058320 -0.003307810 0.000453625 9 8 0.000125232 -0.000229457 -0.001684549 10 6 0.000594951 -0.016067606 0.012311224 11 6 -0.042383300 0.023061164 -0.012397680 12 6 0.001764720 0.014242097 -0.004901929 13 6 0.037261903 -0.013730984 0.009620265 14 1 0.000506714 0.000999129 -0.000986334 15 1 0.000609118 -0.001356784 -0.000467994 16 6 -0.003346506 -0.002097022 -0.003576864 17 6 0.001339362 -0.010111952 0.007296626 18 1 0.001355192 0.002319321 -0.002147034 19 1 -0.000662859 0.000260196 -0.000460190 20 1 0.001228996 0.002617307 -0.001865617 21 1 0.000436691 -0.001586909 0.006073690 22 1 -0.000829700 -0.000350004 -0.001763624 23 1 -0.000654304 0.001629579 -0.001117167 ------------------------------------------------------------------- Cartesian Forces: Max 0.042383300 RMS 0.008679191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038146311 RMS 0.003843217 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06257 -0.00396 0.00186 0.00593 0.01028 Eigenvalues --- 0.01075 0.01379 0.01490 0.01909 0.02163 Eigenvalues --- 0.02301 0.02529 0.02643 0.02747 0.02941 Eigenvalues --- 0.03009 0.03182 0.03412 0.03795 0.03814 Eigenvalues --- 0.03982 0.04399 0.04423 0.04711 0.05848 Eigenvalues --- 0.05912 0.06876 0.07489 0.07762 0.08154 Eigenvalues --- 0.08648 0.09451 0.10262 0.10910 0.11931 Eigenvalues --- 0.12229 0.13997 0.15306 0.16150 0.19158 Eigenvalues --- 0.25234 0.26064 0.27205 0.28286 0.29179 Eigenvalues --- 0.31393 0.32235 0.32468 0.33029 0.33473 Eigenvalues --- 0.33830 0.35440 0.35952 0.36252 0.37769 Eigenvalues --- 0.40224 0.43008 0.43949 0.48129 0.49739 Eigenvalues --- 0.80846 1.10702 1.11496 Eigenvectors required to have negative eigenvalues: R6 R9 D61 R3 D67 1 0.63345 0.57469 0.12898 -0.12515 -0.12411 D62 D68 D8 D6 D32 1 0.12406 -0.12341 -0.11092 0.10869 0.10596 RFO step: Lambda0=6.406780203D-04 Lambda=-8.40513508D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09254689 RMS(Int)= 0.00310321 Iteration 2 RMS(Cart)= 0.00412776 RMS(Int)= 0.00108716 Iteration 3 RMS(Cart)= 0.00000593 RMS(Int)= 0.00108715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66006 0.00017 0.00000 0.00156 0.00171 2.66177 R2 2.66939 -0.00045 0.00000 -0.00353 -0.00369 2.66570 R3 2.65001 -0.00067 0.00000 0.01299 0.01267 2.66268 R4 2.06325 0.00068 0.00000 0.00145 0.00145 2.06471 R5 2.81096 0.00341 0.00000 0.00318 0.00293 2.81389 R6 4.23115 0.00343 0.00000 -0.07556 -0.07591 4.15525 R7 2.06689 -0.00107 0.00000 -0.00169 -0.00169 2.06520 R8 2.81381 -0.00043 0.00000 -0.00158 -0.00133 2.81248 R9 4.11106 0.00201 0.00000 -0.00288 -0.00291 4.10814 R10 2.30668 -0.00086 0.00000 -0.00018 -0.00018 2.30650 R11 2.30751 -0.00021 0.00000 -0.00066 -0.00066 2.30685 R12 2.60435 0.01080 0.00000 0.02437 0.02505 2.62940 R13 2.82904 -0.00562 0.00000 -0.00940 -0.00962 2.81942 R14 2.08727 -0.00056 0.00000 -0.00261 -0.00261 2.08466 R15 2.70001 -0.03815 0.00000 -0.04859 -0.04910 2.65091 R16 2.77762 0.01397 0.00000 0.02668 0.02713 2.80475 R17 2.07968 -0.00060 0.00000 0.00192 0.00192 2.08160 R18 2.64849 -0.00092 0.00000 -0.00474 -0.00456 2.64393 R19 2.07933 0.00012 0.00000 -0.00112 -0.00112 2.07821 R20 2.07520 -0.00121 0.00000 0.00211 0.00211 2.07731 R21 2.87499 -0.00035 0.00000 0.00071 0.00101 2.87600 R22 2.12684 -0.00146 0.00000 -0.00120 -0.00120 2.12564 R23 2.12976 -0.00015 0.00000 -0.00145 -0.00145 2.12831 R24 2.13107 -0.00070 0.00000 -0.00200 -0.00200 2.12906 R25 2.12673 -0.00037 0.00000 -0.00328 -0.00328 2.12345 A1 1.88019 0.00033 0.00000 0.00266 0.00244 1.88263 A2 2.22218 0.00065 0.00000 -0.01905 -0.01952 2.20266 A3 1.86251 -0.00120 0.00000 -0.00089 0.00001 1.86252 A4 1.86805 -0.00238 0.00000 0.01282 0.00829 1.87634 A5 2.05758 0.00083 0.00000 0.02427 0.02422 2.08179 A6 1.51268 -0.00155 0.00000 0.03389 0.03701 1.54970 A7 1.85539 0.00414 0.00000 -0.06137 -0.06035 1.79503 A8 2.18122 -0.00027 0.00000 0.01001 0.01096 2.19218 A9 1.87483 0.00128 0.00000 -0.00257 -0.00355 1.87128 A10 1.84243 0.00017 0.00000 0.02528 0.02046 1.86289 A11 2.12504 -0.00050 0.00000 -0.01548 -0.01524 2.10980 A12 1.64988 -0.00101 0.00000 -0.05267 -0.05138 1.59850 A13 1.64443 -0.00014 0.00000 0.05231 0.05494 1.69937 A14 1.89894 -0.00014 0.00000 0.00254 0.00275 1.90170 A15 2.03463 -0.00030 0.00000 -0.00485 -0.00498 2.02965 A16 2.34959 0.00043 0.00000 0.00237 0.00225 2.35183 A17 1.90576 -0.00017 0.00000 0.00006 -0.00046 1.90530 A18 2.01976 0.00001 0.00000 0.00245 0.00265 2.02240 A19 2.35767 0.00016 0.00000 -0.00250 -0.00228 2.35539 A20 1.59259 -0.00569 0.00000 0.00458 0.00417 1.59676 A21 1.80011 0.00603 0.00000 -0.03404 -0.03563 1.76448 A22 1.69585 -0.00066 0.00000 0.00391 0.00579 1.70165 A23 2.08538 -0.00288 0.00000 0.00695 0.00696 2.09234 A24 2.12439 0.00280 0.00000 -0.01700 -0.01742 2.10697 A25 1.99529 0.00040 0.00000 0.01955 0.01987 2.01516 A26 1.66335 0.00041 0.00000 -0.02605 -0.02745 1.63590 A27 1.62945 0.00281 0.00000 0.08053 0.07941 1.70886 A28 1.74393 -0.00206 0.00000 -0.02955 -0.02755 1.71639 A29 2.09431 0.00205 0.00000 -0.00876 -0.00867 2.08564 A30 2.09250 -0.00256 0.00000 0.00614 0.00564 2.09814 A31 2.03626 0.00015 0.00000 -0.00609 -0.00575 2.03051 A32 2.06033 -0.00278 0.00000 0.00009 0.00008 2.06041 A33 2.10576 0.00262 0.00000 0.00162 0.00164 2.10740 A34 2.10432 0.00013 0.00000 -0.00363 -0.00383 2.10049 A35 2.05810 0.00638 0.00000 0.00597 0.00482 2.06291 A36 2.10377 -0.00361 0.00000 0.00227 0.00274 2.10651 A37 2.11360 -0.00279 0.00000 -0.01073 -0.01034 2.10326 A38 1.98541 -0.00094 0.00000 0.00160 -0.00028 1.98512 A39 1.92501 0.00128 0.00000 -0.00335 -0.00289 1.92212 A40 1.86543 -0.00099 0.00000 0.00770 0.00833 1.87376 A41 1.93982 -0.00046 0.00000 -0.01225 -0.01222 1.92761 A42 1.89848 0.00040 0.00000 0.00266 0.00370 1.90219 A43 1.84234 0.00080 0.00000 0.00491 0.00464 1.84699 A44 1.98707 -0.00248 0.00000 -0.00416 -0.00508 1.98199 A45 1.91830 -0.00260 0.00000 -0.03557 -0.03553 1.88278 A46 1.87626 0.00379 0.00000 0.01919 0.02007 1.89632 A47 1.93241 -0.00007 0.00000 -0.00551 -0.00518 1.92723 A48 1.85751 -0.00275 0.00000 0.00194 0.00139 1.85890 A49 3.91948 -0.00255 0.00000 -0.00967 -0.01026 3.90922 A50 2.13170 0.00334 0.00000 0.02374 0.02368 2.15537 D1 -0.04219 0.00092 0.00000 0.03283 0.03387 -0.00832 D2 3.09305 0.00030 0.00000 0.04039 0.04185 3.13490 D3 0.00298 -0.00030 0.00000 -0.02405 -0.02491 -0.02194 D4 -3.13783 -0.00038 0.00000 -0.03673 -0.03804 3.10732 D5 -0.16338 0.00062 0.00000 0.05412 0.05428 -0.10909 D6 2.51063 0.00162 0.00000 0.03203 0.03278 2.54340 D7 -2.03354 0.00196 0.00000 0.09798 0.10008 -1.93346 D8 -2.73720 -0.00003 0.00000 0.03683 0.03637 -2.70083 D9 -0.06319 0.00097 0.00000 0.01474 0.01486 -0.04833 D10 1.67582 0.00130 0.00000 0.08069 0.08216 1.75799 D11 1.56523 -0.00311 0.00000 0.10148 0.10137 1.66660 D12 -2.04395 -0.00211 0.00000 0.07938 0.07986 -1.96409 D13 -0.30494 -0.00178 0.00000 0.14533 0.14716 -0.15778 D14 0.03934 -0.00047 0.00000 0.00518 0.00564 0.04498 D15 -3.10325 -0.00037 0.00000 0.02136 0.02233 -3.08093 D16 -2.59720 -0.00107 0.00000 0.00532 0.00515 -2.59205 D17 0.54339 -0.00097 0.00000 0.02150 0.02184 0.56523 D18 2.02873 -0.00182 0.00000 -0.00879 -0.01163 2.01710 D19 -1.11387 -0.00172 0.00000 0.00739 0.00506 -1.10881 D20 -0.74268 -0.00319 0.00000 -0.15108 -0.15058 -0.89326 D21 1.36143 -0.00066 0.00000 -0.15167 -0.15191 1.20952 D22 -2.86540 -0.00019 0.00000 -0.14420 -0.14464 -3.01004 D23 1.49348 -0.00343 0.00000 -0.15747 -0.15632 1.33716 D24 -2.68560 -0.00090 0.00000 -0.15806 -0.15765 -2.84325 D25 -0.62924 -0.00043 0.00000 -0.15059 -0.15038 -0.77962 D26 -2.72827 -0.00265 0.00000 -0.12744 -0.12694 -2.85521 D27 -0.62416 -0.00012 0.00000 -0.12803 -0.12826 -0.75242 D28 1.43220 0.00035 0.00000 -0.12056 -0.12100 1.31120 D29 0.06751 -0.00115 0.00000 -0.03008 -0.03074 0.03677 D30 -3.06610 -0.00037 0.00000 -0.03953 -0.04077 -3.10687 D31 2.75978 -0.00013 0.00000 -0.04318 -0.04271 2.71707 D32 -0.37384 0.00064 0.00000 -0.05264 -0.05274 -0.42658 D33 -1.81334 -0.00151 0.00000 -0.07497 -0.07189 -1.88523 D34 1.33623 -0.00073 0.00000 -0.08442 -0.08192 1.25431 D35 1.31797 -0.00418 0.00000 -0.13988 -0.13986 1.17811 D36 -0.78872 -0.00056 0.00000 -0.14283 -0.14261 -0.93133 D37 -2.83256 -0.00233 0.00000 -0.15595 -0.15621 -2.98877 D38 -0.92025 -0.00352 0.00000 -0.13688 -0.13668 -1.05694 D39 -3.02695 0.00010 0.00000 -0.13983 -0.13944 3.11680 D40 1.21239 -0.00167 0.00000 -0.15295 -0.15303 1.05937 D41 -3.05583 -0.00285 0.00000 -0.12132 -0.12032 3.10704 D42 1.12067 0.00077 0.00000 -0.12427 -0.12307 0.99760 D43 -0.92318 -0.00100 0.00000 -0.13739 -0.13666 -1.05984 D44 -1.21861 -0.00249 0.00000 0.00915 0.01156 -1.20705 D45 1.75285 -0.00274 0.00000 -0.00386 -0.00222 1.75063 D46 0.62922 0.00062 0.00000 -0.02645 -0.02622 0.60300 D47 -2.68250 0.00037 0.00000 -0.03946 -0.04000 -2.72250 D48 -2.95024 0.00153 0.00000 0.00372 0.00434 -2.94589 D49 0.02123 0.00128 0.00000 -0.00929 -0.00944 0.01178 D50 1.11597 -0.00134 0.00000 0.06011 0.05832 1.17428 D51 -1.07718 -0.00103 0.00000 0.07795 0.07709 -1.00009 D52 -3.07161 -0.00207 0.00000 0.06967 0.06854 -3.00308 D53 -0.61316 0.00272 0.00000 0.07312 0.07294 -0.54022 D54 -2.80631 0.00303 0.00000 0.09097 0.09171 -2.71459 D55 1.48244 0.00198 0.00000 0.08269 0.08316 1.56561 D56 2.93537 0.00121 0.00000 0.05368 0.05274 2.98812 D57 0.74223 0.00152 0.00000 0.07153 0.07152 0.81374 D58 -1.25221 0.00047 0.00000 0.06324 0.06296 -1.18924 D59 1.14127 0.00241 0.00000 0.04439 0.04215 1.18342 D60 -1.86859 0.00275 0.00000 0.06630 0.06491 -1.80368 D61 -0.55138 -0.00144 0.00000 -0.03265 -0.03261 -0.58398 D62 2.72195 -0.00111 0.00000 -0.01074 -0.00984 2.71210 D63 2.96776 -0.00040 0.00000 -0.00506 -0.00584 2.96192 D64 -0.04210 -0.00006 0.00000 0.01684 0.01692 -0.02518 D65 -1.19103 0.00031 0.00000 0.05970 0.06258 -1.12845 D66 2.98634 -0.00099 0.00000 0.06371 0.06564 3.05198 D67 0.52103 0.00274 0.00000 0.07578 0.07601 0.59704 D68 -1.58478 0.00144 0.00000 0.07980 0.07907 -1.50571 D69 -2.98631 0.00114 0.00000 0.05167 0.05270 -2.93362 D70 1.19106 -0.00016 0.00000 0.05568 0.05576 1.24682 D71 -0.03993 0.00055 0.00000 0.01037 0.01047 -0.02946 D72 2.96915 0.00015 0.00000 -0.01063 -0.01122 2.95794 D73 -3.01154 0.00054 0.00000 0.02283 0.02364 -2.98790 D74 -0.00246 0.00014 0.00000 0.00184 0.00196 -0.00050 D75 0.03821 0.00036 0.00000 -0.08523 -0.08481 -0.04660 D76 2.16741 -0.00183 0.00000 -0.11934 -0.11893 2.04848 D77 -2.09349 -0.00298 0.00000 -0.10896 -0.10849 -2.20198 D78 2.22348 0.00097 0.00000 -0.09842 -0.09866 2.12482 D79 -1.93050 -0.00122 0.00000 -0.13254 -0.13278 -2.06328 D80 0.09178 -0.00238 0.00000 -0.12216 -0.12234 -0.03056 D81 -2.03863 0.00192 0.00000 -0.09780 -0.09775 -2.13639 D82 0.09057 -0.00027 0.00000 -0.13192 -0.13188 -0.04130 D83 2.11286 -0.00142 0.00000 -0.12154 -0.12143 1.99142 Item Value Threshold Converged? Maximum Force 0.038146 0.000450 NO RMS Force 0.003843 0.000300 NO Maximum Displacement 0.352965 0.001800 NO RMS Displacement 0.092286 0.001200 NO Predicted change in Energy=-5.764116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.818894 0.068765 -0.121891 2 6 0 0.329131 2.361180 -0.424035 3 6 0 -0.887949 1.654142 -0.488663 4 1 0 0.578510 3.268711 -0.978979 5 1 0 -1.781245 1.973544 -1.031192 6 6 0 -0.567325 0.209674 -0.328172 7 8 0 -1.220309 -0.821483 -0.335870 8 6 0 1.394463 1.356203 -0.155068 9 8 0 2.597309 1.407373 0.046762 10 6 0 -1.877278 1.934558 1.426694 11 6 0 0.304115 3.553532 1.423304 12 6 0 -2.071785 3.288015 1.169068 13 6 0 -0.948525 4.121889 1.148136 14 1 0 -3.046176 3.659476 0.819768 15 1 0 -1.027596 5.155536 0.782470 16 6 0 -0.804355 1.504093 2.369839 17 6 0 0.401320 2.432594 2.391255 18 1 0 -0.484985 0.450734 2.138115 19 1 0 -1.257415 1.467999 3.400315 20 1 0 0.497714 2.874215 3.423254 21 1 0 1.345572 1.853505 2.202303 22 1 0 1.225308 4.132750 1.252141 23 1 0 -2.694041 1.208839 1.274433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363541 0.000000 3 C 2.358231 1.409029 0.000000 4 H 3.321451 1.092595 2.235564 0.000000 5 H 3.348990 2.229931 1.092856 2.692328 0.000000 6 C 1.408549 2.332768 1.488303 3.330796 2.253681 7 O 2.235325 3.540887 2.502504 4.514313 2.934331 8 C 1.410629 1.489045 2.325824 2.236581 3.351690 9 O 2.232279 2.505201 3.534770 2.931258 4.544697 10 C 3.626106 2.911262 2.173936 3.687563 2.460071 11 C 3.846586 2.198861 2.946917 2.434620 3.587429 12 C 4.515105 3.026780 2.611337 3.411531 2.579418 13 C 4.600494 2.684068 2.961850 2.753972 3.171480 14 H 5.358983 3.824306 3.223554 4.065284 2.805080 15 H 5.486586 3.332384 3.727605 3.040129 3.739309 16 C 3.302094 3.134505 2.863657 4.029984 3.569553 17 C 3.475336 2.817121 3.249943 3.476918 4.085029 18 H 2.636974 3.298061 2.917281 4.334546 3.747499 19 H 4.321440 4.235629 3.910920 5.078523 4.490905 20 H 4.532302 3.885004 4.325706 4.420612 5.083990 21 H 2.977342 2.861562 3.502807 3.565354 4.499654 22 H 4.309188 2.598299 3.693203 2.478468 4.349155 23 H 3.948444 3.654074 2.562961 4.475548 2.594972 6 7 8 9 10 6 C 0.000000 7 O 1.220545 0.000000 8 C 2.278839 3.407643 0.000000 9 O 3.404404 4.437162 1.220734 0.000000 10 C 2.787608 3.336765 3.679777 4.712120 0.000000 11 C 3.874076 4.955736 2.916912 3.429228 2.716536 12 C 3.739160 4.458455 4.183313 5.157211 1.391420 13 C 4.198837 5.168468 3.851876 4.599409 2.392612 14 H 4.400410 4.974765 5.096533 6.125229 2.170259 15 H 5.089885 6.083796 4.602204 5.265921 3.392887 16 C 3.001828 3.591961 3.351392 4.120359 1.491974 17 C 3.643478 4.544877 2.937467 3.371957 2.523971 18 H 2.479407 2.877470 3.100143 3.845706 2.155536 19 H 3.995150 4.382029 4.436857 5.109685 2.120634 20 H 4.723059 5.544438 3.989099 4.237998 3.241882 21 H 3.572767 4.492396 2.409751 2.532240 3.315856 22 H 4.593631 5.748673 3.117381 3.280702 3.806384 23 H 2.844222 2.981136 4.333712 5.435530 1.103156 11 12 13 14 15 11 C 0.000000 12 C 2.404171 0.000000 13 C 1.402802 1.399106 0.000000 14 H 3.405867 1.099742 2.172969 0.000000 15 H 2.179573 2.174264 1.099268 2.512817 0.000000 16 C 2.514923 2.496118 2.892438 3.474789 3.987807 17 C 1.484210 2.888206 2.494222 3.982467 3.470504 18 H 3.280396 3.392219 3.830445 4.312049 4.926191 19 H 3.270535 2.992343 3.494403 3.829029 4.528118 20 H 2.121027 3.443096 2.970599 4.466983 3.808508 21 H 2.140459 3.847560 3.394070 4.945744 4.307117 22 H 1.101538 3.404600 2.176346 4.319318 2.518384 23 H 3.809028 2.172850 3.398329 2.517209 4.312248 16 17 18 19 20 16 C 0.000000 17 C 1.521915 0.000000 18 H 1.124838 2.185724 0.000000 19 H 1.126253 2.167959 1.795724 0.000000 20 H 2.163862 1.126651 2.913854 2.249099 0.000000 21 H 2.184569 1.123681 2.307125 2.891260 1.803173 22 H 3.504085 2.206142 4.155393 4.228411 2.612859 23 H 2.204088 3.510859 2.490100 2.578844 4.192638 21 22 23 21 H 0.000000 22 H 2.472292 0.000000 23 H 4.194641 4.889893 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 8 0 -2.098042 -0.109206 0.254994 2 6 0 -0.263340 -0.652661 -1.132397 3 6 0 -0.339859 0.752395 -1.059423 4 1 0 0.071811 -1.236897 -1.992692 5 1 0 0.017073 1.449438 -1.821699 6 6 0 -1.515176 1.086005 -0.209493 7 8 0 -2.048595 2.123126 0.150472 8 6 0 -1.353549 -1.186292 -0.269879 9 8 0 -1.713948 -2.300739 0.074088 10 6 0 1.201887 1.391778 0.333490 11 6 0 1.554673 -1.272547 -0.062089 12 6 0 2.208138 0.991208 -0.540039 13 6 0 2.380792 -0.379568 -0.760637 14 1 0 2.731308 1.725575 -1.169666 15 1 0 3.039815 -0.736747 -1.564689 16 6 0 0.876285 0.555977 1.525717 17 6 0 1.108518 -0.932872 1.312119 18 1 0 -0.182902 0.745340 1.853625 19 1 0 1.528131 0.910687 2.372902 20 1 0 1.904564 -1.279991 2.029866 21 1 0 0.179446 -1.514184 1.560233 22 1 0 1.541505 -2.340887 -0.330160 23 1 0 0.903715 2.451684 0.401642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214416 0.8746109 0.6712676 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 470.0129216564 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) = -0.493758947919E-01 A.U. after 16 cycles Convg = 0.3208D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000035585 0.000318303 0.000365862 2 6 -0.000474343 -0.001012934 -0.002365985 3 6 0.002372165 0.000207696 -0.001732212 4 1 -0.001208501 0.001691259 0.002207124 5 1 -0.000186675 -0.000800704 0.000591470 6 6 -0.000639168 0.000481046 0.001732091 7 8 0.000234870 0.000216612 -0.000092381 8 6 0.000627802 -0.000167662 0.001366251 9 8 0.000083125 -0.000025265 -0.001324375 10 6 -0.000642084 -0.001757465 0.003234168 11 6 -0.012406981 0.006635119 -0.003744115 12 6 0.002250279 0.001857484 -0.001630769 13 6 0.009954643 -0.004549892 0.002622617 14 1 0.000067381 0.000195336 0.000148700 15 1 0.000088521 -0.000467768 -0.000114201 16 6 -0.001183100 -0.000999170 -0.001168017 17 6 0.000165290 -0.002453487 0.001139894 18 1 0.000596645 0.000875027 -0.000998334 19 1 -0.000408376 0.000348993 -0.000107688 20 1 0.000608906 0.000555115 -0.000472236 21 1 0.000104465 -0.001049915 0.001298807 22 1 -0.000099284 -0.000549505 -0.000619032 23 1 0.000130006 0.000451779 -0.000337641 ------------------------------------------------------------------- Cartesian Forces: Max 0.012406981 RMS 0.002455766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010957562 RMS 0.001066434 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06225 -0.00060 0.00229 0.00502 0.00937 Eigenvalues --- 0.01070 0.01377 0.01471 0.01903 0.02163 Eigenvalues --- 0.02342 0.02372 0.02655 0.02730 0.02888 Eigenvalues --- 0.03054 0.03220 0.03417 0.03708 0.03839 Eigenvalues --- 0.04038 0.04414 0.04441 0.04741 0.05889 Eigenvalues --- 0.05972 0.06785 0.07391 0.07863 0.08191 Eigenvalues --- 0.08656 0.09571 0.10268 0.10912 0.11951 Eigenvalues --- 0.12278 0.14053 0.15316 0.16172 0.19260 Eigenvalues --- 0.25311 0.26067 0.27251 0.28306 0.29247 Eigenvalues --- 0.31400 0.32255 0.32466 0.33081 0.33530 Eigenvalues --- 0.33847 0.35551 0.35963 0.36331 0.37782 Eigenvalues --- 0.40835 0.43176 0.44609 0.48664 0.49845 Eigenvalues --- 0.80981 1.10703 1.11497 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D61 D62 1 0.62092 0.58259 -0.12775 0.12765 0.12652 D67 D68 D8 D6 D32 1 -0.12513 -0.12403 -0.11465 0.11069 0.09977 RFO step: Lambda0=2.658793744D-05 Lambda=-3.47782619D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11420702 RMS(Int)= 0.00885145 Iteration 2 RMS(Cart)= 0.00839683 RMS(Int)= 0.00123680 Iteration 3 RMS(Cart)= 0.00010137 RMS(Int)= 0.00123334 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00123334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66177 0.00015 0.00000 0.00625 0.00705 2.66882 R2 2.66570 -0.00013 0.00000 -0.00819 -0.00836 2.65734 R3 2.66268 -0.00176 0.00000 -0.02064 -0.02179 2.64089 R4 2.06471 0.00001 0.00000 -0.00059 -0.00059 2.06412 R5 2.81389 0.00042 0.00000 0.00585 0.00495 2.81884 R6 4.15525 -0.00100 0.00000 -0.20687 -0.20638 3.94887 R7 2.06520 -0.00038 0.00000 -0.00607 -0.00607 2.05913 R8 2.81248 -0.00063 0.00000 -0.00894 -0.00828 2.80421 R9 4.10814 -0.00005 0.00000 0.03401 0.03304 4.14118 R10 2.30650 -0.00031 0.00000 -0.00115 -0.00115 2.30534 R11 2.30685 -0.00014 0.00000 -0.00119 -0.00119 2.30567 R12 2.62940 0.00080 0.00000 -0.02421 -0.02391 2.60549 R13 2.81942 -0.00235 0.00000 -0.00320 -0.00267 2.81676 R14 2.08466 -0.00035 0.00000 -0.00258 -0.00258 2.08209 R15 2.65091 -0.01096 0.00000 -0.08033 -0.08068 2.57023 R16 2.80475 0.00317 0.00000 0.03307 0.03323 2.83798 R17 2.08160 -0.00028 0.00000 0.00211 0.00211 2.08371 R18 2.64393 -0.00066 0.00000 -0.00238 -0.00249 2.64144 R19 2.07821 -0.00004 0.00000 0.00146 0.00146 2.07967 R20 2.07731 -0.00041 0.00000 0.00169 0.00169 2.07900 R21 2.87600 -0.00064 0.00000 0.00806 0.00894 2.88494 R22 2.12564 -0.00044 0.00000 -0.00391 -0.00391 2.12172 R23 2.12831 0.00005 0.00000 0.00075 0.00075 2.12906 R24 2.12906 -0.00016 0.00000 -0.00676 -0.00676 2.12230 R25 2.12345 0.00041 0.00000 0.01137 0.01137 2.13482 A1 1.88263 -0.00006 0.00000 -0.00170 -0.00421 1.87843 A2 2.20266 -0.00003 0.00000 0.02901 0.03033 2.23299 A3 1.86252 0.00006 0.00000 0.00668 0.00440 1.86692 A4 1.87634 -0.00026 0.00000 0.02791 0.02545 1.90179 A5 2.08179 0.00034 0.00000 0.00638 0.00391 2.08570 A6 1.54970 -0.00065 0.00000 -0.06102 -0.05971 1.48998 A7 1.79503 0.00035 0.00000 -0.04254 -0.04077 1.75426 A8 2.19218 -0.00028 0.00000 0.01152 0.01313 2.20531 A9 1.87128 0.00060 0.00000 0.00293 0.00093 1.87221 A10 1.86289 -0.00003 0.00000 -0.00325 -0.00741 1.85547 A11 2.10980 0.00001 0.00000 0.00614 0.00576 2.11556 A12 1.59850 -0.00005 0.00000 -0.02301 -0.02188 1.57661 A13 1.69937 -0.00065 0.00000 -0.01443 -0.01161 1.68776 A14 1.90170 -0.00026 0.00000 0.00077 -0.00057 1.90113 A15 2.02965 0.00005 0.00000 -0.00727 -0.00696 2.02269 A16 2.35183 0.00021 0.00000 0.00658 0.00681 2.35864 A17 1.90530 -0.00032 0.00000 -0.00215 -0.00623 1.89907 A18 2.02240 0.00027 0.00000 0.01083 0.01198 2.03438 A19 2.35539 0.00005 0.00000 -0.00785 -0.00679 2.34860 A20 1.59676 -0.00112 0.00000 0.00503 0.00447 1.60122 A21 1.76448 0.00076 0.00000 -0.02079 -0.02207 1.74241 A22 1.70165 -0.00004 0.00000 -0.00659 -0.00556 1.69608 A23 2.09234 -0.00054 0.00000 -0.00660 -0.00723 2.08511 A24 2.10697 0.00088 0.00000 0.03687 0.03668 2.14366 A25 2.01516 -0.00016 0.00000 -0.02069 -0.02012 1.99503 A26 1.63590 0.00048 0.00000 0.03253 0.03281 1.66871 A27 1.70886 0.00001 0.00000 0.00068 -0.00198 1.70688 A28 1.71639 -0.00070 0.00000 -0.01708 -0.01623 1.70015 A29 2.08564 0.00069 0.00000 0.01515 0.01439 2.10003 A30 2.09814 -0.00057 0.00000 0.00145 0.00146 2.09960 A31 2.03051 -0.00004 0.00000 -0.02287 -0.02193 2.00858 A32 2.06041 -0.00040 0.00000 0.00579 0.00433 2.06474 A33 2.10740 0.00042 0.00000 0.01842 0.01720 2.12460 A34 2.10049 -0.00001 0.00000 -0.00848 -0.01002 2.09046 A35 2.06291 0.00145 0.00000 0.00173 0.00084 2.06375 A36 2.10651 -0.00078 0.00000 0.01284 0.01308 2.11959 A37 2.10326 -0.00070 0.00000 -0.01644 -0.01598 2.08728 A38 1.98512 -0.00021 0.00000 -0.00952 -0.01243 1.97269 A39 1.92212 0.00015 0.00000 -0.00434 -0.00324 1.91887 A40 1.87376 -0.00025 0.00000 -0.01707 -0.01658 1.85718 A41 1.92761 -0.00019 0.00000 -0.01231 -0.01197 1.91564 A42 1.90219 0.00010 0.00000 0.01334 0.01434 1.91653 A43 1.84699 0.00045 0.00000 0.03339 0.03301 1.87999 A44 1.98199 -0.00084 0.00000 -0.00951 -0.01198 1.97001 A45 1.88278 -0.00060 0.00000 -0.00860 -0.00750 1.87528 A46 1.89632 0.00091 0.00000 0.03656 0.03733 1.93365 A47 1.92723 -0.00047 0.00000 -0.03751 -0.03633 1.89090 A48 1.85890 -0.00048 0.00000 -0.04380 -0.04402 1.81489 A49 3.90922 -0.00130 0.00000 -0.04702 -0.04830 3.86092 A50 2.15537 0.00096 0.00000 0.04401 0.04355 2.19892 D1 -0.00832 0.00024 0.00000 -0.06907 -0.06839 -0.07670 D2 3.13490 0.00003 0.00000 -0.10631 -0.10483 3.03007 D3 -0.02194 0.00008 0.00000 0.13535 0.13380 0.11186 D4 3.10732 0.00015 0.00000 0.19095 0.18975 -2.98611 D5 -0.10909 0.00050 0.00000 0.13909 0.13900 0.02991 D6 2.54340 0.00124 0.00000 0.18279 0.18321 2.72662 D7 -1.93346 0.00073 0.00000 0.16655 0.16777 -1.76569 D8 -2.70083 -0.00028 0.00000 0.06136 0.06104 -2.63978 D9 -0.04833 0.00046 0.00000 0.10506 0.10526 0.05693 D10 1.75799 -0.00005 0.00000 0.08882 0.08982 1.84780 D11 1.66660 -0.00059 0.00000 0.09457 0.09446 1.76106 D12 -1.96409 0.00015 0.00000 0.13827 0.13868 -1.82541 D13 -0.15778 -0.00036 0.00000 0.12204 0.12324 -0.03454 D14 0.04498 -0.00035 0.00000 -0.15158 -0.15133 -0.10634 D15 -3.08093 -0.00044 0.00000 -0.22248 -0.22178 2.98048 D16 -2.59205 -0.00094 0.00000 -0.23137 -0.23134 -2.82338 D17 0.56523 -0.00103 0.00000 -0.30227 -0.30179 0.26344 D18 2.01710 -0.00048 0.00000 -0.13609 -0.13874 1.87835 D19 -1.10881 -0.00056 0.00000 -0.20700 -0.20920 -1.31801 D20 -0.89326 -0.00065 0.00000 -0.10193 -0.10362 -0.99688 D21 1.20952 0.00015 0.00000 -0.07985 -0.08231 1.12721 D22 -3.01004 -0.00005 0.00000 -0.10746 -0.10915 -3.11919 D23 1.33716 -0.00099 0.00000 -0.08813 -0.08883 1.24833 D24 -2.84325 -0.00019 0.00000 -0.06605 -0.06753 -2.91077 D25 -0.77962 -0.00039 0.00000 -0.09366 -0.09436 -0.87399 D26 -2.85521 -0.00077 0.00000 -0.10138 -0.09967 -2.95487 D27 -0.75242 0.00003 0.00000 -0.07929 -0.07836 -0.83079 D28 1.31120 -0.00017 0.00000 -0.10690 -0.10520 1.20600 D29 0.03677 -0.00044 0.00000 -0.02617 -0.02687 0.00991 D30 -3.10687 -0.00017 0.00000 0.02082 0.01960 -3.08727 D31 2.71707 0.00015 0.00000 0.01691 0.01718 2.73425 D32 -0.42658 0.00041 0.00000 0.06391 0.06365 -0.36293 D33 -1.88523 -0.00031 0.00000 -0.01797 -0.01478 -1.90001 D34 1.25431 -0.00005 0.00000 0.02903 0.03169 1.28599 D35 1.17811 -0.00146 0.00000 -0.12697 -0.12524 1.05288 D36 -0.93133 -0.00075 0.00000 -0.11834 -0.11571 -1.04704 D37 -2.98877 -0.00076 0.00000 -0.08944 -0.08789 -3.07666 D38 -1.05694 -0.00114 0.00000 -0.12923 -0.12891 -1.18584 D39 3.11680 -0.00042 0.00000 -0.12059 -0.11938 2.99742 D40 1.05937 -0.00043 0.00000 -0.09169 -0.09156 0.96780 D41 3.10704 -0.00107 0.00000 -0.12997 -0.13024 2.97680 D42 0.99760 -0.00035 0.00000 -0.12133 -0.12072 0.87688 D43 -1.05984 -0.00037 0.00000 -0.09244 -0.09290 -1.15274 D44 -1.20705 -0.00023 0.00000 0.00545 0.00736 -1.19970 D45 1.75063 -0.00014 0.00000 0.10066 0.10267 1.85330 D46 0.60300 -0.00010 0.00000 -0.01687 -0.01681 0.58619 D47 -2.72250 -0.00001 0.00000 0.07833 0.07850 -2.64400 D48 -2.94589 0.00038 0.00000 0.00542 0.00620 -2.93970 D49 0.01178 0.00047 0.00000 0.10063 0.10151 0.11330 D50 1.17428 -0.00019 0.00000 -0.09589 -0.09729 1.07700 D51 -1.00009 0.00010 0.00000 -0.06904 -0.07006 -1.07015 D52 -3.00308 -0.00037 0.00000 -0.09693 -0.09826 -3.10134 D53 -0.54022 0.00083 0.00000 -0.08733 -0.08737 -0.62759 D54 -2.71459 0.00112 0.00000 -0.06049 -0.06015 -2.77474 D55 1.56561 0.00065 0.00000 -0.08838 -0.08835 1.47726 D56 2.98812 0.00013 0.00000 -0.12132 -0.12113 2.86698 D57 0.81374 0.00042 0.00000 -0.09447 -0.09391 0.71984 D58 -1.18924 -0.00005 0.00000 -0.12236 -0.12211 -1.31135 D59 1.18342 0.00029 0.00000 -0.01909 -0.02072 1.16270 D60 -1.80368 0.00048 0.00000 -0.00395 -0.00477 -1.80844 D61 -0.58398 -0.00014 0.00000 -0.04178 -0.04119 -0.62518 D62 2.71210 0.00005 0.00000 -0.02664 -0.02524 2.68687 D63 2.96192 -0.00035 0.00000 -0.01903 -0.01938 2.94253 D64 -0.02518 -0.00016 0.00000 -0.00390 -0.00342 -0.02861 D65 -1.12845 -0.00049 0.00000 -0.11416 -0.11355 -1.24201 D66 3.05198 -0.00069 0.00000 -0.14825 -0.14775 2.90423 D67 0.59704 0.00024 0.00000 -0.07218 -0.07260 0.52444 D68 -1.50571 0.00004 0.00000 -0.10627 -0.10680 -1.61251 D69 -2.93362 0.00032 0.00000 -0.08898 -0.08856 -3.02218 D70 1.24682 0.00011 0.00000 -0.12308 -0.12276 1.12406 D71 -0.02946 0.00026 0.00000 0.08401 0.08441 0.05495 D72 2.95794 0.00006 0.00000 0.07159 0.07140 3.02934 D73 -2.98790 0.00012 0.00000 -0.01374 -0.01193 -2.99983 D74 -0.00050 -0.00007 0.00000 -0.02616 -0.02494 -0.02544 D75 -0.04660 0.00036 0.00000 0.13168 0.13086 0.08426 D76 2.04848 -0.00030 0.00000 0.14024 0.13969 2.18817 D77 -2.20198 -0.00060 0.00000 0.08767 0.08732 -2.11466 D78 2.12482 0.00025 0.00000 0.10904 0.10839 2.23320 D79 -2.06328 -0.00041 0.00000 0.11760 0.11721 -1.94607 D80 -0.03056 -0.00071 0.00000 0.06503 0.06484 0.03428 D81 -2.13639 0.00075 0.00000 0.15014 0.14995 -1.98644 D82 -0.04130 0.00009 0.00000 0.15870 0.15877 0.11746 D83 1.99142 -0.00021 0.00000 0.10613 0.10640 2.09782 Item Value Threshold Converged? Maximum Force 0.010958 0.000450 NO RMS Force 0.001066 0.000300 NO Maximum Displacement 0.441881 0.001800 NO RMS Displacement 0.115852 0.001200 NO Predicted change in Energy=-3.610744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.927177 0.183933 0.049365 2 6 0 0.291790 2.405530 -0.415228 3 6 0 -0.864525 1.622994 -0.475020 4 1 0 0.475580 3.369904 -0.894069 5 1 0 -1.768242 1.848058 -1.040677 6 6 0 -0.464002 0.222714 -0.190726 7 8 0 -1.039996 -0.852250 -0.160327 8 6 0 1.433533 1.477149 -0.171099 9 8 0 2.647975 1.594559 -0.173001 10 6 0 -1.939007 1.968055 1.403473 11 6 0 0.289236 3.485379 1.373784 12 6 0 -2.059705 3.315214 1.135908 13 6 0 -0.903844 4.100965 1.155821 14 1 0 -3.018393 3.761020 0.830450 15 1 0 -0.957422 5.154181 0.842416 16 6 0 -0.908824 1.502871 2.375124 17 6 0 0.379834 2.319255 2.315770 18 1 0 -0.679208 0.417917 2.199741 19 1 0 -1.371933 1.594271 3.398118 20 1 0 0.641716 2.725033 3.329699 21 1 0 1.232979 1.619671 2.072986 22 1 0 1.234096 4.030366 1.212322 23 1 0 -2.755463 1.249057 1.229155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356916 0.000000 3 C 2.357132 1.397498 0.000000 4 H 3.353269 1.092284 2.241245 0.000000 5 H 3.350043 2.223891 1.089645 2.715188 0.000000 6 C 1.412278 2.320842 1.483922 3.358915 2.250600 7 O 2.233253 3.528705 2.501330 4.545540 2.932068 8 C 1.406203 1.491667 2.322652 2.241179 3.338429 9 O 2.236170 2.503589 3.525575 2.896738 4.507782 10 C 3.637542 2.911273 2.191418 3.615814 2.453044 11 C 3.613945 2.089652 2.866657 2.278424 3.569826 12 C 4.461721 2.960249 2.624339 3.248303 2.641026 13 C 4.463185 2.602352 2.966737 2.576686 3.263031 14 H 5.382673 3.787661 3.303718 3.915965 2.953543 15 H 5.374384 3.270669 3.770086 2.872720 3.890233 16 C 3.243401 3.168964 2.853018 4.011236 3.539131 17 C 3.161609 2.733779 3.133962 3.378772 4.012729 18 H 2.694316 3.425128 2.939540 4.429382 3.705618 19 H 4.299895 4.238834 3.906339 4.998904 4.463672 20 H 4.159239 3.774786 4.237823 4.275942 5.067265 21 H 2.499980 2.773917 3.300283 3.527092 4.330633 22 H 4.030100 2.485347 3.612032 2.334189 4.341947 23 H 4.011014 3.650640 2.572875 4.409729 2.546673 6 7 8 9 10 6 C 0.000000 7 O 1.219934 0.000000 8 C 2.274783 3.397729 0.000000 9 O 3.400982 4.425853 1.220106 0.000000 10 C 2.786274 3.347806 3.754237 4.864687 0.000000 11 C 3.695950 4.789090 2.780120 3.395791 2.695964 12 C 3.724216 4.481940 4.158060 5.180362 1.378766 13 C 4.128860 5.126902 3.756123 4.545686 2.383737 14 H 4.481888 5.116440 5.102824 6.148837 2.169828 15 H 5.062629 6.090117 4.501604 5.167288 3.380783 16 C 2.901768 3.462992 3.459848 4.376319 1.490564 17 C 3.374918 4.266781 2.829124 3.444362 2.516477 18 H 2.408059 2.704332 3.347616 4.252592 2.150363 19 H 3.947823 4.331071 4.541328 5.377039 2.107106 20 H 4.458431 5.273082 3.799970 4.191892 3.308096 21 H 3.155254 4.032927 2.257532 2.654676 3.260539 22 H 4.398897 5.558381 2.910763 3.138682 3.789228 23 H 2.884482 3.047782 4.422717 5.593082 1.101792 11 12 13 14 15 11 C 0.000000 12 C 2.367080 0.000000 13 C 1.360109 1.397790 0.000000 14 H 3.363272 1.100514 2.166274 0.000000 15 H 2.149746 2.164016 1.100162 2.487697 0.000000 16 C 2.523563 2.478865 2.869986 3.454785 3.960255 17 C 1.501796 2.887103 2.483507 3.979047 3.463500 18 H 3.321056 3.381100 3.834720 4.303845 4.934768 19 H 3.230123 2.924426 3.395662 3.741464 4.401862 20 H 2.127903 3.529690 3.001282 4.551474 3.826824 21 H 2.204631 3.820307 3.400592 4.919698 4.336463 22 H 1.102652 3.371410 2.139852 4.278088 2.490491 23 H 3.780509 2.182150 3.401067 2.556963 4.316539 16 17 18 19 20 16 C 0.000000 17 C 1.526645 0.000000 18 H 1.122768 2.179477 0.000000 19 H 1.126649 2.183063 1.816531 0.000000 20 H 2.192959 1.123072 2.888674 2.310430 0.000000 21 H 2.166160 1.129697 2.262021 2.922701 1.775034 22 H 3.511758 2.208000 4.205416 4.183736 2.556970 23 H 2.188092 3.486567 2.437963 2.595714 4.258124 21 22 23 21 H 0.000000 22 H 2.559725 0.000000 23 H 4.093541 4.863389 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 8 0 -2.000341 0.065935 0.333328 2 6 0 -0.279173 -0.720646 -1.071637 3 6 0 -0.258410 0.675347 -1.133084 4 1 0 0.099887 -1.431084 -1.809658 5 1 0 0.123925 1.280109 -1.954917 6 6 0 -1.347156 1.171191 -0.255135 7 8 0 -1.801881 2.268567 0.022770 8 6 0 -1.438145 -1.101385 -0.213213 9 8 0 -1.995465 -2.152928 0.055691 10 6 0 1.407507 1.322509 0.135070 11 6 0 1.308575 -1.371602 0.120822 12 6 0 2.318005 0.631309 -0.635793 13 6 0 2.281726 -0.765794 -0.611210 14 1 0 3.005839 1.148146 -1.322011 15 1 0 2.924823 -1.338098 -1.296228 16 6 0 0.969822 0.752331 1.440868 17 6 0 0.849572 -0.769395 1.417762 18 1 0 -0.010402 1.205908 1.747522 19 1 0 1.743304 1.062743 2.198964 20 1 0 1.462293 -1.230194 2.238449 21 1 0 -0.213290 -1.046053 1.682340 22 1 0 1.128463 -2.454638 0.018677 23 1 0 1.242710 2.407378 0.035843 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2324149 0.8994648 0.6858821 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 472.8298681107 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) = -0.447932351177E-01 A.U. after 16 cycles Convg = 0.6654D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000203837 -0.003240434 -0.002186476 2 6 0.011568720 0.006065123 -0.006312847 3 6 -0.008144697 -0.003982385 0.001494654 4 1 -0.000908989 -0.001357390 -0.008100095 5 1 -0.001939490 -0.000158424 -0.000329454 6 6 0.001485680 -0.003516540 -0.004247148 7 8 -0.001145994 -0.000694778 0.001914451 8 6 0.001660601 0.000301818 -0.003497987 9 8 0.000511748 0.000225341 0.002004408 10 6 0.000216658 -0.014510820 0.002535493 11 6 0.040585182 -0.021865524 0.019173957 12 6 -0.011028365 0.012953428 0.002935721 13 6 -0.033009159 0.020128958 -0.006081141 14 1 0.000350573 -0.001567498 -0.002698273 15 1 0.000078781 0.000853601 -0.000958011 16 6 0.003302382 0.004470948 -0.000188862 17 6 -0.000898283 -0.001814323 0.001313663 18 1 0.000026640 -0.000524667 0.001908697 19 1 0.001898945 -0.001172415 -0.000083292 20 1 -0.003374425 0.001203104 0.001811800 21 1 -0.001308186 0.005274916 -0.001058941 22 1 0.002331858 0.000670918 0.001694094 23 1 -0.002464016 0.002257043 -0.001044412 ------------------------------------------------------------------- Cartesian Forces: Max 0.040585182 RMS 0.008601133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039958554 RMS 0.004227659 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06219 -0.00660 0.00280 0.00620 0.01018 Eigenvalues --- 0.01067 0.01369 0.01526 0.01941 0.02159 Eigenvalues --- 0.02339 0.02603 0.02653 0.02789 0.03013 Eigenvalues --- 0.03050 0.03214 0.03410 0.03776 0.03880 Eigenvalues --- 0.04100 0.04372 0.04439 0.04779 0.05897 Eigenvalues --- 0.06262 0.06885 0.07735 0.07898 0.08245 Eigenvalues --- 0.08678 0.09650 0.10245 0.10893 0.11944 Eigenvalues --- 0.12263 0.14064 0.15302 0.16251 0.19380 Eigenvalues --- 0.25430 0.26050 0.27419 0.28278 0.29230 Eigenvalues --- 0.31354 0.32221 0.32466 0.33174 0.33717 Eigenvalues --- 0.33886 0.35568 0.35962 0.36371 0.37830 Eigenvalues --- 0.41005 0.43162 0.45085 0.48712 0.49974 Eigenvalues --- 0.81044 1.10700 1.11499 Eigenvectors required to have negative eigenvalues: R6 R9 D67 D68 R3 1 0.61336 0.58327 -0.12866 -0.12808 -0.12795 D61 D62 D6 D8 D17 1 0.12682 0.12658 0.12040 -0.11260 -0.11042 RFO step: Lambda0=1.784667709D-04 Lambda=-1.63821290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.07864767 RMS(Int)= 0.00261363 Iteration 2 RMS(Cart)= 0.00339137 RMS(Int)= 0.00088394 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00088393 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66882 0.00106 0.00000 -0.00421 -0.00388 2.66493 R2 2.65734 0.00301 0.00000 0.00786 0.00796 2.66530 R3 2.64089 0.01422 0.00000 0.05793 0.05773 2.69862 R4 2.06412 0.00220 0.00000 0.00356 0.00356 2.06768 R5 2.81884 0.00197 0.00000 -0.00410 -0.00431 2.81454 R6 3.94887 0.01526 0.00000 0.09887 0.09913 4.04800 R7 2.05913 0.00175 0.00000 0.00563 0.00563 2.06476 R8 2.80421 0.00395 0.00000 0.00908 0.00915 2.81336 R9 4.14118 0.00592 0.00000 -0.05203 -0.05223 4.08895 R10 2.30534 0.00120 0.00000 0.00157 0.00157 2.30691 R11 2.30567 0.00053 0.00000 0.00032 0.00032 2.30598 R12 2.60549 0.01353 0.00000 0.07593 0.07680 2.68229 R13 2.81676 0.00614 0.00000 -0.00422 -0.00504 2.81171 R14 2.08209 0.00052 0.00000 -0.00240 -0.00240 2.07968 R15 2.57023 0.03996 0.00000 0.12450 0.12522 2.69545 R16 2.83798 -0.00440 0.00000 -0.02584 -0.02645 2.81153 R17 2.08371 0.00208 0.00000 0.00139 0.00139 2.08510 R18 2.64144 0.00204 0.00000 -0.00966 -0.00796 2.63348 R19 2.07967 -0.00019 0.00000 -0.00575 -0.00575 2.07392 R20 2.07900 0.00109 0.00000 -0.00470 -0.00470 2.07430 R21 2.88494 0.00079 0.00000 -0.01215 -0.01395 2.87099 R22 2.12172 0.00021 0.00000 -0.00108 -0.00108 2.12064 R23 2.12906 -0.00095 0.00000 -0.00198 -0.00198 2.12708 R24 2.12230 0.00128 0.00000 0.01058 0.01058 2.13288 R25 2.13482 -0.00403 0.00000 -0.01373 -0.01373 2.12109 A1 1.87843 0.00180 0.00000 0.00499 0.00507 1.88350 A2 2.23299 0.00008 0.00000 -0.03977 -0.03942 2.19357 A3 1.86692 -0.00108 0.00000 -0.01018 -0.00962 1.85730 A4 1.90179 -0.00323 0.00000 -0.06602 -0.06798 1.83381 A5 2.08570 0.00004 0.00000 0.03615 0.03467 2.12037 A6 1.48998 0.00378 0.00000 0.09555 0.09550 1.58548 A7 1.75426 0.00146 0.00000 -0.00202 -0.00253 1.75173 A8 2.20531 0.00267 0.00000 0.01180 0.01113 2.21644 A9 1.87221 -0.00256 0.00000 -0.00851 -0.00888 1.86333 A10 1.85547 0.00219 0.00000 0.05551 0.05301 1.90849 A11 2.11556 -0.00079 0.00000 -0.02058 -0.02021 2.09535 A12 1.57661 -0.00308 0.00000 -0.04897 -0.04789 1.52873 A13 1.68776 0.00287 0.00000 0.03803 0.03862 1.72638 A14 1.90113 0.00124 0.00000 0.00393 0.00385 1.90498 A15 2.02269 -0.00038 0.00000 0.00270 0.00271 2.02540 A16 2.35864 -0.00085 0.00000 -0.00614 -0.00615 2.35249 A17 1.89907 0.00072 0.00000 0.00652 0.00595 1.90502 A18 2.03438 -0.00067 0.00000 -0.00577 -0.00551 2.02887 A19 2.34860 -0.00004 0.00000 -0.00135 -0.00111 2.34749 A20 1.60122 0.00245 0.00000 0.02680 0.02584 1.62707 A21 1.74241 -0.00050 0.00000 0.02055 0.02025 1.76266 A22 1.69608 -0.00114 0.00000 -0.01841 -0.01751 1.67857 A23 2.08511 0.00045 0.00000 -0.01444 -0.01457 2.07054 A24 2.14366 -0.00389 0.00000 -0.04969 -0.04887 2.09478 A25 1.99503 0.00302 0.00000 0.05215 0.05108 2.04611 A26 1.66871 -0.00269 0.00000 -0.02484 -0.02660 1.64211 A27 1.70688 0.00328 0.00000 0.04625 0.04682 1.75370 A28 1.70015 0.00103 0.00000 0.01189 0.01221 1.71236 A29 2.10003 -0.00252 0.00000 -0.01130 -0.01095 2.08909 A30 2.09960 0.00093 0.00000 -0.01894 -0.01802 2.08158 A31 2.00858 0.00099 0.00000 0.01724 0.01544 2.02402 A32 2.06474 -0.00155 0.00000 -0.01689 -0.01776 2.04698 A33 2.12460 -0.00039 0.00000 -0.01199 -0.01185 2.11275 A34 2.09046 0.00187 0.00000 0.02579 0.02574 2.11620 A35 2.06375 -0.00316 0.00000 -0.00981 -0.01067 2.05308 A36 2.11959 0.00148 0.00000 -0.02376 -0.02336 2.09623 A37 2.08728 0.00172 0.00000 0.03345 0.03386 2.12114 A38 1.97269 0.00393 0.00000 0.00400 0.00283 1.97552 A39 1.91887 0.00013 0.00000 0.01035 0.01054 1.92941 A40 1.85718 -0.00078 0.00000 0.00370 0.00420 1.86138 A41 1.91564 -0.00194 0.00000 0.00016 -0.00002 1.91561 A42 1.91653 -0.00125 0.00000 -0.01426 -0.01347 1.90306 A43 1.87999 -0.00025 0.00000 -0.00443 -0.00466 1.87533 A44 1.97001 0.00194 0.00000 0.01194 0.01166 1.98168 A45 1.87528 0.00048 0.00000 0.00882 0.00867 1.88395 A46 1.93365 -0.00154 0.00000 -0.03323 -0.03236 1.90129 A47 1.89090 0.00256 0.00000 0.04973 0.04985 1.94075 A48 1.81489 0.00054 0.00000 0.02665 0.02657 1.84146 A49 3.86092 0.00450 0.00000 0.06167 0.06151 3.92243 A50 2.19892 -0.00213 0.00000 -0.03788 -0.03780 2.16113 D1 -0.07670 0.00024 0.00000 -0.01414 -0.01360 -0.09030 D2 3.03007 0.00039 0.00000 -0.00271 -0.00187 3.02820 D3 0.11186 -0.00068 0.00000 0.02576 0.02563 0.13750 D4 -2.98611 -0.00081 0.00000 0.03741 0.03720 -2.94892 D5 0.02991 -0.00112 0.00000 0.04429 0.04461 0.07452 D6 2.72662 -0.00317 0.00000 -0.00228 -0.00174 2.72488 D7 -1.76569 -0.00008 0.00000 0.05812 0.05914 -1.70655 D8 -2.63978 0.00108 0.00000 0.06352 0.06354 -2.57624 D9 0.05693 -0.00096 0.00000 0.01695 0.01719 0.07412 D10 1.84780 0.00212 0.00000 0.07735 0.07807 1.92587 D11 1.76106 0.00130 0.00000 0.09898 0.09795 1.85901 D12 -1.82541 -0.00074 0.00000 0.05240 0.05160 -1.77381 D13 -0.03454 0.00234 0.00000 0.11280 0.11248 0.07794 D14 -0.10634 0.00119 0.00000 -0.02627 -0.02620 -0.13255 D15 2.98048 0.00134 0.00000 -0.04099 -0.04084 2.93964 D16 -2.82338 0.00312 0.00000 0.01402 0.01487 -2.80851 D17 0.26344 0.00328 0.00000 -0.00070 0.00023 0.26367 D18 1.87835 -0.00212 0.00000 -0.10305 -0.10440 1.77395 D19 -1.31801 -0.00196 0.00000 -0.11777 -0.11904 -1.43705 D20 -0.99688 -0.00114 0.00000 -0.10906 -0.10615 -1.10303 D21 1.12721 -0.00367 0.00000 -0.11694 -0.11458 1.01262 D22 -3.11919 -0.00172 0.00000 -0.08663 -0.08429 3.07970 D23 1.24833 -0.00019 0.00000 -0.12710 -0.12691 1.12141 D24 -2.91077 -0.00272 0.00000 -0.13498 -0.13535 -3.04612 D25 -0.87399 -0.00077 0.00000 -0.10467 -0.10506 -0.97904 D26 -2.95487 0.00050 0.00000 -0.07437 -0.07309 -3.02797 D27 -0.83079 -0.00203 0.00000 -0.08225 -0.08153 -0.91231 D28 1.20600 -0.00008 0.00000 -0.05194 -0.05123 1.15477 D29 0.00991 0.00045 0.00000 -0.00245 -0.00293 0.00698 D30 -3.08727 0.00023 0.00000 -0.01737 -0.01810 -3.10537 D31 2.73425 -0.00036 0.00000 -0.03637 -0.03603 2.69822 D32 -0.36293 -0.00059 0.00000 -0.05129 -0.05121 -0.41414 D33 -1.90001 -0.00236 0.00000 -0.07414 -0.07257 -1.97258 D34 1.28599 -0.00259 0.00000 -0.08906 -0.08775 1.19825 D35 1.05288 0.00453 0.00000 -0.07102 -0.07353 0.97935 D36 -1.04704 0.00360 0.00000 -0.06490 -0.06786 -1.11490 D37 -3.07666 0.00087 0.00000 -0.11907 -0.12102 3.08550 D38 -1.18584 0.00232 0.00000 -0.07838 -0.07883 -1.26468 D39 2.99742 0.00138 0.00000 -0.07226 -0.07316 2.92426 D40 0.96780 -0.00135 0.00000 -0.12643 -0.12633 0.84148 D41 2.97680 0.00332 0.00000 -0.05367 -0.05361 2.92319 D42 0.87688 0.00239 0.00000 -0.04755 -0.04793 0.82894 D43 -1.15274 -0.00034 0.00000 -0.10172 -0.10110 -1.25384 D44 -1.19970 -0.00126 0.00000 0.00275 0.00354 -1.19616 D45 1.85330 -0.00207 0.00000 -0.03629 -0.03547 1.81783 D46 0.58619 -0.00033 0.00000 0.04002 0.03943 0.62562 D47 -2.64400 -0.00114 0.00000 0.00097 0.00042 -2.64358 D48 -2.93970 -0.00096 0.00000 0.01415 0.01510 -2.92459 D49 0.11330 -0.00177 0.00000 -0.02490 -0.02390 0.08939 D50 1.07700 0.00056 0.00000 -0.04412 -0.04618 1.03081 D51 -1.07015 0.00019 0.00000 -0.05485 -0.05613 -1.12628 D52 -3.10134 0.00084 0.00000 -0.05693 -0.05838 3.12346 D53 -0.62759 -0.00214 0.00000 -0.08420 -0.08457 -0.71216 D54 -2.77474 -0.00251 0.00000 -0.09493 -0.09452 -2.86926 D55 1.47726 -0.00186 0.00000 -0.09701 -0.09677 1.38048 D56 2.86698 -0.00013 0.00000 -0.04015 -0.04026 2.82672 D57 0.71984 -0.00051 0.00000 -0.05087 -0.05021 0.66963 D58 -1.31135 0.00014 0.00000 -0.05296 -0.05246 -1.36381 D59 1.16270 0.00157 0.00000 0.02653 0.02611 1.18881 D60 -1.80844 0.00108 0.00000 0.02393 0.02381 -1.78463 D61 -0.62518 -0.00006 0.00000 -0.01008 -0.01017 -0.63535 D62 2.68687 -0.00055 0.00000 -0.01268 -0.01247 2.67439 D63 2.94253 0.00133 0.00000 0.02095 0.02066 2.96319 D64 -0.02861 0.00084 0.00000 0.01836 0.01836 -0.01025 D65 -1.24201 0.00286 0.00000 -0.01907 -0.01659 -1.25860 D66 2.90423 0.00321 0.00000 0.00900 0.01071 2.91495 D67 0.52444 0.00107 0.00000 -0.02259 -0.02219 0.50225 D68 -1.61251 0.00142 0.00000 0.00547 0.00512 -1.60739 D69 -3.02218 -0.00021 0.00000 -0.06011 -0.05957 -3.08176 D70 1.12406 0.00014 0.00000 -0.03204 -0.03227 1.09179 D71 0.05495 -0.00097 0.00000 0.00208 0.00202 0.05697 D72 3.02934 -0.00050 0.00000 -0.00104 -0.00146 3.02788 D73 -2.99983 -0.00006 0.00000 0.04226 0.04308 -2.95675 D74 -0.02544 0.00041 0.00000 0.03915 0.03960 0.01415 D75 0.08426 -0.00186 0.00000 0.06124 0.06173 0.14599 D76 2.18817 -0.00099 0.00000 0.05709 0.05767 2.24584 D77 -2.11466 0.00026 0.00000 0.09912 0.09952 -2.01514 D78 2.23320 -0.00035 0.00000 0.07759 0.07744 2.31064 D79 -1.94607 0.00052 0.00000 0.07345 0.07338 -1.87269 D80 0.03428 0.00178 0.00000 0.11547 0.11523 0.14951 D81 -1.98644 -0.00256 0.00000 0.06371 0.06378 -1.92266 D82 0.11746 -0.00169 0.00000 0.05957 0.05973 0.17719 D83 2.09782 -0.00043 0.00000 0.10159 0.10158 2.19939 Item Value Threshold Converged? Maximum Force 0.039959 0.000450 NO RMS Force 0.004228 0.000300 NO Maximum Displacement 0.468042 0.001800 NO RMS Displacement 0.078409 0.001200 NO Predicted change in Energy=-1.124571D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.017298 0.221797 0.001224 2 6 0 0.308581 2.427249 -0.467224 3 6 0 -0.852984 1.597041 -0.438287 4 1 0 0.397307 3.382581 -0.993217 5 1 0 -1.788256 1.755833 -0.980391 6 6 0 -0.384977 0.213867 -0.148076 7 8 0 -0.929017 -0.873968 -0.043689 8 6 0 1.478168 1.520752 -0.298085 9 8 0 2.685355 1.650125 -0.420678 10 6 0 -1.954201 1.968292 1.386937 11 6 0 0.322550 3.431632 1.424774 12 6 0 -2.070642 3.359096 1.128434 13 6 0 -0.903832 4.119045 1.183984 14 1 0 -3.016459 3.792773 0.779446 15 1 0 -0.893875 5.177655 0.893931 16 6 0 -0.972708 1.512612 2.408140 17 6 0 0.345071 2.266392 2.349573 18 1 0 -0.784191 0.410801 2.309166 19 1 0 -1.449652 1.684486 3.413110 20 1 0 0.595601 2.646860 3.382226 21 1 0 1.190667 1.584186 2.067765 22 1 0 1.276635 3.973114 1.306542 23 1 0 -2.793086 1.293622 1.158378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363417 0.000000 3 C 2.362714 1.428046 0.000000 4 H 3.371032 1.094167 2.249295 0.000000 5 H 3.344842 2.260722 1.092624 2.724548 0.000000 6 C 1.410223 2.341353 1.488766 3.371495 2.244905 7 O 2.234023 3.550924 2.503473 4.558394 2.920883 8 C 1.410415 1.489388 2.336610 2.262272 3.345195 9 O 2.236188 2.501029 3.538781 2.926494 4.509729 10 C 3.714869 2.961205 2.163781 3.632484 2.382629 11 C 3.579415 2.142111 2.866810 2.419643 3.612288 12 C 4.544075 3.012502 2.653703 3.254647 2.664083 13 C 4.503133 2.656804 2.999142 2.641126 3.324379 14 H 5.443224 3.804568 3.314323 3.868384 2.958823 15 H 5.386096 3.295964 3.820637 2.907020 4.002732 16 C 3.379285 3.278106 2.850194 4.116182 3.493769 17 C 3.185435 2.821622 3.107334 3.524606 3.987532 18 H 2.933884 3.601187 2.993392 4.597080 3.693027 19 H 4.457159 4.324358 3.898322 5.070552 4.407107 20 H 4.182096 3.866377 4.218629 4.441295 5.050656 21 H 2.481281 2.813361 3.233724 3.637754 4.265525 22 H 3.980388 2.544224 3.636678 2.531963 4.420402 23 H 4.123935 3.680765 2.530889 4.378553 2.407832 6 7 8 9 10 6 C 0.000000 7 O 1.220763 0.000000 8 C 2.280737 3.404988 0.000000 9 O 3.400602 4.424574 1.220274 0.000000 10 C 2.810113 3.343073 3.849773 4.989408 0.000000 11 C 3.650817 4.718156 2.820489 3.487451 2.706731 12 C 3.789908 4.538283 4.243644 5.285815 1.419407 13 C 4.158606 5.141789 3.823817 4.642497 2.402125 14 H 4.538013 5.178169 5.150226 6.208215 2.196854 15 H 5.097444 6.123929 4.518897 5.194474 3.415751 16 C 2.926842 3.421862 3.651097 4.626289 1.487894 17 C 3.314223 4.148839 2.974891 3.678452 2.510415 18 H 2.497237 2.684685 3.626019 4.585381 2.155275 19 H 3.997286 4.331998 4.729894 5.638918 2.107248 20 H 4.398183 5.143694 3.948636 4.452262 3.308039 21 H 3.044730 3.872186 2.384098 2.903582 3.240565 22 H 4.359909 5.493836 2.937605 3.219326 3.803167 23 H 2.944772 3.101317 4.518460 5.712603 1.100521 11 12 13 14 15 11 C 0.000000 12 C 2.412560 0.000000 13 C 1.426370 1.393576 0.000000 14 H 3.419920 1.097469 2.175614 0.000000 15 H 2.193189 2.178745 1.097672 2.536999 0.000000 16 C 2.515421 2.500522 2.880416 3.468241 3.966306 17 C 1.487798 2.919049 2.520056 4.011860 3.482718 18 H 3.336531 3.426591 3.877038 4.331374 4.973712 19 H 3.185388 2.899947 3.345744 3.719670 4.342508 20 H 2.126509 3.563103 3.041035 4.597233 3.849035 21 H 2.140121 3.829985 3.404924 4.923163 4.316968 22 H 1.103385 3.407786 2.188779 4.329089 2.516402 23 H 3.788040 2.188380 3.398963 2.537566 4.331587 16 17 18 19 20 16 C 0.000000 17 C 1.519262 0.000000 18 H 1.122195 2.172575 0.000000 19 H 1.125602 2.165815 1.812127 0.000000 20 H 2.166784 1.128669 2.838175 2.260570 0.000000 21 H 2.191157 1.122432 2.309799 2.965012 1.791978 22 H 3.511002 2.206496 4.235839 4.136192 2.555625 23 H 2.218927 3.494747 2.477770 2.653565 4.273166 21 22 23 21 H 0.000000 22 H 2.508750 0.000000 23 H 4.096548 4.874860 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 8 0 -2.013349 0.195992 0.348692 2 6 0 -0.375681 -0.797694 -1.035639 3 6 0 -0.224273 0.618786 -1.135515 4 1 0 -0.052257 -1.528398 -1.783080 5 1 0 0.170457 1.179423 -1.986221 6 6 0 -1.266864 1.224628 -0.262370 7 8 0 -1.610636 2.365842 0.001661 8 6 0 -1.575256 -1.033840 -0.185031 9 8 0 -2.257141 -2.010547 0.079818 10 6 0 1.533858 1.231337 -0.032926 11 6 0 1.174706 -1.430709 0.300113 12 6 0 2.390268 0.363592 -0.759765 13 6 0 2.229972 -1.006334 -0.560614 14 1 0 3.063192 0.751280 -1.535207 15 1 0 2.779578 -1.742029 -1.161921 16 6 0 1.145563 0.853633 1.352858 17 6 0 0.838329 -0.626368 1.505695 18 1 0 0.266028 1.460923 1.694821 19 1 0 2.016362 1.118162 2.015214 20 1 0 1.432132 -1.035975 2.373746 21 1 0 -0.238868 -0.791613 1.774387 22 1 0 0.913378 -2.501738 0.345532 23 1 0 1.475268 2.297480 -0.299486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282241 0.8687462 0.6701508 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 469.9755561569 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) = -0.475198188230E-01 A.U. after 16 cycles Convg = 0.4217D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000394583 -0.000158911 -0.002765711 2 6 -0.009249276 0.000027831 0.012670573 3 6 0.000024288 0.002646059 0.011601915 4 1 0.000664292 -0.003216235 -0.002029664 5 1 0.002467604 0.000954463 -0.002937888 6 6 0.001235269 0.002628124 -0.003882346 7 8 -0.000194620 -0.000035784 0.001741859 8 6 -0.002899728 0.001040833 -0.003473062 9 8 0.000310322 0.000461222 0.003572989 10 6 0.004605590 0.014503364 -0.014646568 11 6 -0.016880791 0.008431030 -0.012059679 12 6 0.012207274 -0.008981090 0.006397958 13 6 0.009782534 -0.017167899 0.002239336 14 1 -0.000009775 -0.000607295 -0.000344215 15 1 -0.000199004 -0.000218381 -0.000040119 16 6 -0.000832285 0.000568315 -0.001330983 17 6 0.001843098 0.004317596 0.003172643 18 1 -0.000509262 -0.000808277 -0.000055940 19 1 0.000226331 -0.001511497 0.001044815 20 1 -0.000864540 0.000219148 -0.001123429 21 1 -0.000339895 -0.002536251 0.000372731 22 1 -0.001049272 -0.000501219 -0.000147510 23 1 -0.000732735 -0.000055146 0.002022294 ------------------------------------------------------------------- Cartesian Forces: Max 0.017167899 RMS 0.005589139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020690520 RMS 0.002726891 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06468 -0.00542 0.00298 0.00645 0.01039 Eigenvalues --- 0.01071 0.01393 0.01519 0.01940 0.02168 Eigenvalues --- 0.02345 0.02593 0.02662 0.02789 0.03053 Eigenvalues --- 0.03150 0.03239 0.03433 0.03803 0.03946 Eigenvalues --- 0.04253 0.04417 0.04461 0.04828 0.05911 Eigenvalues --- 0.06611 0.07048 0.07601 0.07864 0.08233 Eigenvalues --- 0.08670 0.09885 0.10306 0.10958 0.11949 Eigenvalues --- 0.12300 0.14099 0.15323 0.16436 0.19608 Eigenvalues --- 0.25533 0.26045 0.27950 0.28518 0.29213 Eigenvalues --- 0.31346 0.32234 0.32493 0.33243 0.33799 Eigenvalues --- 0.34760 0.35594 0.35972 0.36444 0.38073 Eigenvalues --- 0.41229 0.43232 0.46102 0.48762 0.50657 Eigenvalues --- 0.81552 1.10699 1.11501 Eigenvectors required to have negative eigenvalues: R6 R9 D8 R3 D61 1 0.58920 0.58675 -0.12670 -0.12626 0.12154 D62 D68 D32 D67 D6 1 0.12128 -0.11611 0.11320 -0.11155 0.10982 RFO step: Lambda0=8.339254659D-04 Lambda=-5.84838526D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.09355167 RMS(Int)= 0.00375538 Iteration 2 RMS(Cart)= 0.00500885 RMS(Int)= 0.00137734 Iteration 3 RMS(Cart)= 0.00001316 RMS(Int)= 0.00137732 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66493 -0.00087 0.00000 -0.00291 -0.00292 2.66202 R2 2.66530 -0.00133 0.00000 0.00848 0.00888 2.67418 R3 2.69862 -0.00934 0.00000 -0.05457 -0.05562 2.64300 R4 2.06768 -0.00178 0.00000 -0.00571 -0.00571 2.06197 R5 2.81454 -0.00255 0.00000 -0.01695 -0.01670 2.79784 R6 4.04800 -0.00874 0.00000 0.14357 0.14339 4.19139 R7 2.06476 -0.00052 0.00000 0.00496 0.00496 2.06972 R8 2.81336 -0.00224 0.00000 0.00197 0.00157 2.81493 R9 4.08895 -0.00837 0.00000 0.04408 0.04337 4.13233 R10 2.30691 0.00027 0.00000 0.00106 0.00106 2.30797 R11 2.30598 0.00000 0.00000 0.00017 0.00017 2.30616 R12 2.68229 -0.01586 0.00000 -0.07784 -0.07853 2.60377 R13 2.81171 -0.00109 0.00000 0.00244 0.00331 2.81503 R14 2.07968 0.00017 0.00000 0.00544 0.00544 2.08512 R15 2.69545 -0.02069 0.00000 -0.10241 -0.10172 2.59373 R16 2.81153 -0.00032 0.00000 -0.00902 -0.00910 2.80243 R17 2.08510 -0.00114 0.00000 -0.00052 -0.00052 2.08458 R18 2.63348 -0.00878 0.00000 0.00581 0.00583 2.63931 R19 2.07392 -0.00012 0.00000 0.00364 0.00364 2.07756 R20 2.07430 -0.00020 0.00000 0.00640 0.00640 2.08070 R21 2.87099 -0.00156 0.00000 0.01391 0.01511 2.88610 R22 2.12064 0.00071 0.00000 0.00645 0.00645 2.12709 R23 2.12708 0.00061 0.00000 0.00535 0.00535 2.13243 R24 2.13288 -0.00115 0.00000 -0.00667 -0.00667 2.12620 R25 2.12109 0.00119 0.00000 0.00833 0.00833 2.12942 A1 1.88350 -0.00175 0.00000 -0.00424 -0.00512 1.87838 A2 2.19357 -0.00094 0.00000 0.00966 0.01061 2.20418 A3 1.85730 0.00118 0.00000 0.02251 0.02160 1.87891 A4 1.83381 0.00152 0.00000 0.02638 0.02071 1.85452 A5 2.12037 -0.00065 0.00000 -0.01349 -0.01394 2.10643 A6 1.58548 -0.00025 0.00000 0.03497 0.03487 1.62035 A7 1.75173 -0.00051 0.00000 -0.11176 -0.10802 1.64371 A8 2.21644 -0.00226 0.00000 -0.03038 -0.02988 2.18656 A9 1.86333 0.00114 0.00000 -0.00086 0.00015 1.86348 A10 1.90849 -0.00138 0.00000 -0.03844 -0.04385 1.86464 A11 2.09535 0.00048 0.00000 0.01127 0.00911 2.10446 A12 1.52873 0.00191 0.00000 0.00989 0.01147 1.54020 A13 1.72638 0.00071 0.00000 0.07751 0.07873 1.80512 A14 1.90498 -0.00038 0.00000 0.00001 -0.00142 1.90356 A15 2.02540 0.00001 0.00000 0.00189 0.00252 2.02791 A16 2.35249 0.00038 0.00000 -0.00141 -0.00080 2.35169 A17 1.90502 -0.00011 0.00000 -0.00679 -0.00758 1.89744 A18 2.02887 -0.00050 0.00000 -0.00782 -0.00787 2.02100 A19 2.34749 0.00063 0.00000 0.01718 0.01711 2.36460 A20 1.62707 -0.00140 0.00000 0.02413 0.02315 1.65022 A21 1.76266 0.00250 0.00000 -0.02581 -0.02700 1.73566 A22 1.67857 0.00018 0.00000 -0.00606 -0.00459 1.67398 A23 2.07054 -0.00095 0.00000 0.00597 0.00580 2.07634 A24 2.09478 0.00163 0.00000 0.00947 0.00959 2.10438 A25 2.04611 -0.00114 0.00000 -0.01216 -0.01205 2.03406 A26 1.64211 -0.00157 0.00000 -0.08937 -0.08858 1.55353 A27 1.75370 0.00126 0.00000 -0.01306 -0.01460 1.73911 A28 1.71236 0.00028 0.00000 0.01355 0.01566 1.72802 A29 2.08909 0.00014 0.00000 0.03501 0.03256 2.12165 A30 2.08158 0.00052 0.00000 0.01704 0.01514 2.09672 A31 2.02402 -0.00062 0.00000 -0.01158 -0.01184 2.01218 A32 2.04698 0.00242 0.00000 0.01807 0.01716 2.06414 A33 2.11275 -0.00179 0.00000 -0.01605 -0.01605 2.09670 A34 2.11620 -0.00071 0.00000 -0.00733 -0.00750 2.10871 A35 2.05308 0.00256 0.00000 0.01113 0.01177 2.06485 A36 2.09623 -0.00100 0.00000 0.01698 0.01666 2.11289 A37 2.12114 -0.00155 0.00000 -0.03027 -0.03082 2.09032 A38 1.97552 -0.00254 0.00000 -0.00926 -0.01025 1.96527 A39 1.92941 0.00047 0.00000 0.00757 0.00852 1.93793 A40 1.86138 0.00122 0.00000 0.00736 0.00690 1.86828 A41 1.91561 0.00163 0.00000 0.02534 0.02471 1.94032 A42 1.90306 0.00019 0.00000 -0.00301 -0.00177 1.90130 A43 1.87533 -0.00093 0.00000 -0.03035 -0.03041 1.84492 A44 1.98168 -0.00202 0.00000 -0.00236 -0.00344 1.97824 A45 1.88395 0.00042 0.00000 -0.00654 -0.00557 1.87838 A46 1.90129 0.00057 0.00000 0.01779 0.01812 1.91941 A47 1.94075 -0.00120 0.00000 -0.02409 -0.02357 1.91718 A48 1.84146 0.00026 0.00000 0.00649 0.00639 1.84785 A49 3.92243 -0.00322 0.00000 -0.02645 -0.02701 3.89542 A50 2.16113 0.00041 0.00000 -0.00750 -0.00833 2.15280 D1 -0.09030 0.00014 0.00000 0.06673 0.06789 -0.02241 D2 3.02820 0.00072 0.00000 0.08419 0.08564 3.11383 D3 0.13750 -0.00056 0.00000 -0.07704 -0.07792 0.05958 D4 -2.94892 -0.00085 0.00000 -0.11690 -0.11761 -3.06652 D5 0.07452 -0.00040 0.00000 0.05786 0.05811 0.13263 D6 2.72488 -0.00140 0.00000 0.02086 0.02174 2.74662 D7 -1.70655 -0.00065 0.00000 0.09274 0.09253 -1.61402 D8 -2.57624 0.00053 0.00000 0.02346 0.02243 -2.55382 D9 0.07412 -0.00048 0.00000 -0.01355 -0.01394 0.06018 D10 1.92587 0.00028 0.00000 0.05834 0.05684 1.98272 D11 1.85901 0.00008 0.00000 0.12857 0.12626 1.98527 D12 -1.77381 -0.00092 0.00000 0.09156 0.08989 -1.68392 D13 0.07794 -0.00017 0.00000 0.16345 0.16068 0.23862 D14 -0.13255 0.00051 0.00000 0.05516 0.05636 -0.07618 D15 2.93964 0.00081 0.00000 0.10389 0.10588 3.04552 D16 -2.80851 0.00152 0.00000 0.01518 0.01542 -2.79309 D17 0.26367 0.00182 0.00000 0.06391 0.06494 0.32861 D18 1.77395 0.00231 0.00000 0.04842 0.04406 1.81801 D19 -1.43705 0.00261 0.00000 0.09715 0.09358 -1.34347 D20 -1.10303 0.00144 0.00000 -0.14532 -0.14787 -1.25090 D21 1.01262 0.00143 0.00000 -0.13482 -0.13641 0.87621 D22 3.07970 0.00119 0.00000 -0.14652 -0.14831 2.93139 D23 1.12141 0.00071 0.00000 -0.11691 -0.11772 1.00370 D24 -3.04612 0.00069 0.00000 -0.10641 -0.10626 3.13081 D25 -0.97904 0.00045 0.00000 -0.11810 -0.11816 -1.09720 D26 -3.02797 -0.00009 0.00000 -0.13769 -0.13856 3.11666 D27 -0.91231 -0.00011 0.00000 -0.12719 -0.12710 -1.03941 D28 1.15477 -0.00034 0.00000 -0.13889 -0.13899 1.01577 D29 0.00698 0.00030 0.00000 -0.03117 -0.03208 -0.02510 D30 -3.10537 -0.00042 0.00000 -0.05334 -0.05456 3.12325 D31 2.69822 -0.00156 0.00000 -0.07883 -0.07938 2.61883 D32 -0.41414 -0.00228 0.00000 -0.10100 -0.10186 -0.51600 D33 -1.97258 0.00117 0.00000 -0.01983 -0.01628 -1.98886 D34 1.19825 0.00045 0.00000 -0.04200 -0.03876 1.15949 D35 0.97935 -0.00266 0.00000 -0.15610 -0.15533 0.82402 D36 -1.11490 -0.00176 0.00000 -0.16389 -0.16211 -1.27701 D37 3.08550 -0.00120 0.00000 -0.14344 -0.14244 2.94307 D38 -1.26468 -0.00069 0.00000 -0.11859 -0.11871 -1.38338 D39 2.92426 0.00020 0.00000 -0.12638 -0.12548 2.79878 D40 0.84148 0.00076 0.00000 -0.10593 -0.10581 0.73567 D41 2.92319 -0.00151 0.00000 -0.13482 -0.13627 2.78693 D42 0.82894 -0.00061 0.00000 -0.14261 -0.14305 0.68590 D43 -1.25384 -0.00005 0.00000 -0.12216 -0.12337 -1.37721 D44 -1.19616 -0.00016 0.00000 -0.00516 -0.00299 -1.19915 D45 1.81783 -0.00088 0.00000 -0.05202 -0.05061 1.76722 D46 0.62562 0.00173 0.00000 -0.01987 -0.01960 0.60602 D47 -2.64358 0.00102 0.00000 -0.06673 -0.06723 -2.71080 D48 -2.92459 0.00022 0.00000 -0.01384 -0.01316 -2.93776 D49 0.08939 -0.00049 0.00000 -0.06070 -0.06079 0.02861 D50 1.03081 0.00022 0.00000 0.03095 0.02848 1.05929 D51 -1.12628 -0.00040 0.00000 -0.00129 -0.00302 -1.12930 D52 3.12346 -0.00023 0.00000 0.02665 0.02480 -3.13493 D53 -0.71216 0.00067 0.00000 0.01600 0.01559 -0.69657 D54 -2.86926 0.00005 0.00000 -0.01624 -0.01591 -2.88517 D55 1.38048 0.00022 0.00000 0.01170 0.01191 1.39239 D56 2.82672 0.00150 0.00000 0.00523 0.00455 2.83127 D57 0.66963 0.00087 0.00000 -0.02701 -0.02695 0.64268 D58 -1.36381 0.00104 0.00000 0.00093 0.00087 -1.36294 D59 1.18881 0.00002 0.00000 0.02203 0.01841 1.20722 D60 -1.78463 0.00014 0.00000 0.03915 0.03673 -1.74790 D61 -0.63535 -0.00053 0.00000 0.08390 0.08466 -0.55068 D62 2.67439 -0.00041 0.00000 0.10102 0.10299 2.77738 D63 2.96319 -0.00047 0.00000 -0.01147 -0.01328 2.94991 D64 -0.01025 -0.00035 0.00000 0.00564 0.00504 -0.00521 D65 -1.25860 0.00063 0.00000 0.00828 0.00991 -1.24869 D66 2.91495 0.00090 0.00000 -0.00811 -0.00688 2.90807 D67 0.50225 -0.00042 0.00000 -0.09562 -0.09622 0.40603 D68 -1.60739 -0.00015 0.00000 -0.11201 -0.11301 -1.72039 D69 -3.08176 -0.00019 0.00000 0.00347 0.00345 -3.07830 D70 1.09179 0.00008 0.00000 -0.01292 -0.01333 1.07846 D71 0.05697 -0.00061 0.00000 -0.02714 -0.02731 0.02966 D72 3.02788 -0.00067 0.00000 -0.03962 -0.04061 2.98727 D73 -2.95675 0.00019 0.00000 0.02049 0.02130 -2.93545 D74 0.01415 0.00013 0.00000 0.00800 0.00800 0.02216 D75 0.14599 -0.00005 0.00000 0.04774 0.04648 0.19246 D76 2.24584 -0.00042 0.00000 0.05044 0.04995 2.29580 D77 -2.01514 -0.00045 0.00000 0.05524 0.05481 -1.96033 D78 2.31064 -0.00004 0.00000 0.07017 0.06912 2.37975 D79 -1.87269 -0.00042 0.00000 0.07288 0.07259 -1.80010 D80 0.14951 -0.00045 0.00000 0.07767 0.07745 0.22696 D81 -1.92266 -0.00011 0.00000 0.04633 0.04539 -1.87727 D82 0.17719 -0.00049 0.00000 0.04903 0.04887 0.22606 D83 2.19939 -0.00052 0.00000 0.05383 0.05372 2.25312 Item Value Threshold Converged? Maximum Force 0.020691 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.457428 0.001800 NO RMS Displacement 0.094223 0.001200 NO Predicted change in Energy=-4.212557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.109603 0.302711 -0.046908 2 6 0 0.199132 2.423603 -0.507333 3 6 0 -0.872460 1.528620 -0.424742 4 1 0 0.205497 3.376109 -1.039584 5 1 0 -1.811110 1.612420 -0.982848 6 6 0 -0.293200 0.192232 -0.112610 7 8 0 -0.755920 -0.921194 0.081821 8 6 0 1.447424 1.646660 -0.333671 9 8 0 2.641142 1.892185 -0.397285 10 6 0 -1.983533 2.036551 1.388908 11 6 0 0.342501 3.405278 1.476410 12 6 0 -2.009044 3.388914 1.126337 13 6 0 -0.807407 4.097889 1.190278 14 1 0 -2.916521 3.854393 0.715865 15 1 0 -0.770219 5.142843 0.845287 16 6 0 -1.032500 1.518031 2.411514 17 6 0 0.329600 2.205960 2.348593 18 1 0 -0.927177 0.399962 2.335192 19 1 0 -1.494884 1.713008 3.422233 20 1 0 0.644155 2.530651 3.378916 21 1 0 1.112877 1.472858 2.003904 22 1 0 1.325679 3.891269 1.357974 23 1 0 -2.860282 1.404892 1.165733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.353535 0.000000 3 C 2.360971 1.398615 0.000000 4 H 3.353891 1.091146 2.225586 0.000000 5 H 3.334948 2.219279 1.095248 2.679649 0.000000 6 C 1.408680 2.318881 1.489598 3.353364 2.253508 7 O 2.234881 3.528015 2.504352 4.544082 2.943831 8 C 1.415116 1.480552 2.324670 2.243143 3.322747 9 O 2.234905 2.501585 3.532468 2.923516 4.499299 10 C 3.825606 2.917116 2.186734 3.533247 2.415541 11 C 3.540461 2.217989 2.934681 2.519890 3.728314 12 C 4.541708 2.911484 2.675512 3.097671 2.764737 13 C 4.428197 2.588095 3.035402 2.553277 3.450717 14 H 5.422724 3.640147 3.299756 3.613496 3.022251 15 H 5.268455 3.188023 3.832237 2.761541 4.109674 16 C 3.479863 3.294942 2.840788 4.110373 3.483796 17 C 3.157402 2.867177 3.097600 3.586697 4.004176 18 H 3.135655 3.666557 2.982298 4.639991 3.641535 19 H 4.561494 4.337755 3.901362 5.056185 4.417561 20 H 4.112983 3.913111 4.215686 4.519996 5.088856 21 H 2.361162 2.836399 3.137355 3.702502 4.182089 22 H 3.859809 2.627265 3.686733 2.696012 4.529022 23 H 4.294798 3.632759 2.548796 4.260061 2.400048 6 7 8 9 10 6 C 0.000000 7 O 1.221324 0.000000 8 C 2.279035 3.408993 0.000000 9 O 3.403122 4.436742 1.220365 0.000000 10 C 2.917755 3.458868 3.858855 4.959732 0.000000 11 C 3.640434 4.676513 2.754993 3.329254 2.700278 12 C 3.833782 4.608510 4.136937 5.117211 1.377853 13 C 4.149226 5.140284 3.662678 4.390669 2.381562 14 H 4.580350 5.279814 5.001963 5.998081 2.151279 15 H 5.064944 6.111926 4.304786 4.873207 3.378861 16 C 2.945421 3.384345 3.701704 4.639503 1.489648 17 C 3.240447 4.011945 2.959204 3.602988 2.510036 18 H 2.537087 2.617721 3.783625 4.735616 2.165587 19 H 4.031366 4.317805 4.771623 5.632719 2.116098 20 H 4.305530 4.974564 3.899998 4.319177 3.333019 21 H 2.845468 3.594203 2.367781 2.877001 3.206826 22 H 4.297238 5.396427 2.813317 2.967779 3.793655 23 H 3.113618 3.318717 4.567603 5.739873 1.103399 11 12 13 14 15 11 C 0.000000 12 C 2.377516 0.000000 13 C 1.372541 1.396662 0.000000 14 H 3.376590 1.099397 2.175482 0.000000 15 H 2.157683 2.165627 1.101060 2.506685 0.000000 16 C 2.515303 2.470936 2.863171 3.447223 3.957414 17 C 1.482982 2.891807 2.492764 3.990042 3.477760 18 H 3.373650 3.400824 3.872962 4.302651 4.973870 19 H 3.166384 2.888626 3.337949 3.732427 4.350812 20 H 2.115537 3.584717 3.058333 4.639240 3.904264 21 H 2.146154 3.766668 3.352650 4.854566 4.284535 22 H 1.103111 3.380294 2.149620 4.290679 2.494409 23 H 3.788916 2.159283 3.386315 2.491103 4.294570 16 17 18 19 20 16 C 0.000000 17 C 1.527259 0.000000 18 H 1.125610 2.200295 0.000000 19 H 1.128436 2.173579 1.796674 0.000000 20 H 2.184591 1.125138 2.845748 2.290394 0.000000 21 H 2.184223 1.126842 2.328665 2.978212 1.797021 22 H 3.507593 2.194030 4.268435 4.118441 2.529815 23 H 2.214849 3.495170 2.472734 2.655379 4.294949 21 22 23 21 H 0.000000 22 H 2.512215 0.000000 23 H 4.061176 4.872504 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 8 0 -2.044303 0.131147 0.306711 2 6 0 -0.351602 -0.752795 -1.068984 3 6 0 -0.260577 0.640271 -1.153870 4 1 0 0.007296 -1.469739 -1.809108 5 1 0 0.079643 1.199653 -2.031884 6 6 0 -1.319871 1.195100 -0.265635 7 8 0 -1.676175 2.320308 0.048352 8 6 0 -1.509020 -1.075231 -0.203853 9 8 0 -2.084529 -2.096759 0.134615 10 6 0 1.595569 1.215954 -0.151314 11 6 0 1.153558 -1.382960 0.433301 12 6 0 2.362305 0.262469 -0.784924 13 6 0 2.144183 -1.079943 -0.467094 14 1 0 3.002759 0.543613 -1.633128 15 1 0 2.634820 -1.868441 -1.058599 16 6 0 1.188932 0.990952 1.263985 17 6 0 0.801554 -0.460399 1.539740 18 1 0 0.364441 1.695899 1.564421 19 1 0 2.073644 1.262819 1.909540 20 1 0 1.321459 -0.827310 2.467646 21 1 0 -0.301947 -0.526969 1.757975 22 1 0 0.832025 -2.429062 0.571649 23 1 0 1.595719 2.261457 -0.504036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219817 0.8860904 0.6798350 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 471.2057201881 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) = -0.481153397901E-01 A.U. after 15 cycles Convg = 0.9610D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000328228 0.000962601 -0.002600330 2 6 0.001229730 -0.002118753 -0.009692065 3 6 0.001647905 0.000290877 -0.009984181 4 1 0.000087829 0.001667209 0.001542119 5 1 -0.000662076 -0.000276368 0.003910247 6 6 -0.002009183 -0.003579880 0.002139627 7 8 0.000878945 0.001757910 -0.000484045 8 6 0.004660831 -0.005018362 0.001867422 9 8 -0.000679166 0.000625798 0.000635888 10 6 -0.006383607 -0.010339705 0.009976441 11 6 0.014309939 0.003963163 0.007468471 12 6 -0.012856933 0.002124945 -0.004296636 13 6 -0.003577220 0.013861018 -0.002952488 14 1 0.000221963 0.001929437 -0.000598000 15 1 0.000128473 0.000167664 0.000233711 16 6 0.002924419 -0.000230696 0.001714027 17 6 -0.001642456 -0.007572078 0.001313535 18 1 0.001696086 0.002488606 -0.001958245 19 1 0.000360727 0.000053926 -0.000949658 20 1 -0.001624515 -0.000291866 0.000617018 21 1 -0.000828434 0.000239401 0.002064404 22 1 0.001095245 -0.000571056 -0.001323910 23 1 0.000693270 -0.000133789 0.001356646 ------------------------------------------------------------------- Cartesian Forces: Max 0.014309939 RMS 0.004405091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014740005 RMS 0.002337653 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06821 0.00087 0.00249 0.00579 0.01030 Eigenvalues --- 0.01070 0.01403 0.01550 0.01944 0.02177 Eigenvalues --- 0.02340 0.02600 0.02658 0.02809 0.03096 Eigenvalues --- 0.03180 0.03230 0.03437 0.03817 0.03927 Eigenvalues --- 0.04207 0.04395 0.04440 0.04832 0.05892 Eigenvalues --- 0.06623 0.07033 0.07399 0.07850 0.08174 Eigenvalues --- 0.08660 0.09854 0.10326 0.10934 0.11939 Eigenvalues --- 0.12296 0.14052 0.15355 0.16396 0.19601 Eigenvalues --- 0.25526 0.26073 0.28001 0.28689 0.29191 Eigenvalues --- 0.31393 0.32231 0.32494 0.33252 0.33837 Eigenvalues --- 0.34920 0.35614 0.35974 0.36440 0.38221 Eigenvalues --- 0.41220 0.43277 0.46481 0.48756 0.50738 Eigenvalues --- 0.81767 1.10704 1.11504 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D61 D68 1 0.60141 0.58032 0.13660 0.13468 -0.13147 R3 D67 D8 D6 D53 1 -0.12790 -0.12649 -0.11775 0.11269 0.10641 RFO step: Lambda0=9.620618015D-04 Lambda=-3.91878923D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05216344 RMS(Int)= 0.00133468 Iteration 2 RMS(Cart)= 0.00155369 RMS(Int)= 0.00037361 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00037361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66202 0.00044 0.00000 0.00213 0.00204 2.66406 R2 2.67418 -0.00155 0.00000 -0.00972 -0.00971 2.66447 R3 2.64300 0.00526 0.00000 0.02295 0.02289 2.66589 R4 2.06197 0.00070 0.00000 0.00097 0.00097 2.06294 R5 2.79784 0.00489 0.00000 0.01331 0.01340 2.81123 R6 4.19139 0.00835 0.00000 -0.07631 -0.07637 4.11503 R7 2.06972 -0.00145 0.00000 -0.00437 -0.00437 2.06535 R8 2.81493 0.00187 0.00000 0.00216 0.00210 2.81703 R9 4.13233 0.00803 0.00000 -0.04714 -0.04727 4.08506 R10 2.30797 -0.00201 0.00000 -0.00206 -0.00206 2.30590 R11 2.30616 -0.00057 0.00000 -0.00042 -0.00042 2.30573 R12 2.60377 0.01097 0.00000 0.04272 0.04255 2.64631 R13 2.81503 0.00143 0.00000 -0.00242 -0.00197 2.81306 R14 2.08512 -0.00075 0.00000 -0.00298 -0.00298 2.08214 R15 2.59373 0.01474 0.00000 0.05030 0.05059 2.64431 R16 2.80243 0.00727 0.00000 0.02051 0.02011 2.82254 R17 2.08458 0.00087 0.00000 -0.00243 -0.00243 2.08214 R18 2.63931 0.01058 0.00000 0.00290 0.00302 2.64233 R19 2.07756 0.00086 0.00000 0.00000 0.00000 2.07756 R20 2.08070 0.00009 0.00000 -0.00289 -0.00289 2.07782 R21 2.88610 -0.00175 0.00000 -0.01335 -0.01326 2.87284 R22 2.12709 -0.00218 0.00000 -0.00413 -0.00413 2.12297 R23 2.13243 -0.00099 0.00000 -0.00411 -0.00411 2.12832 R24 2.12620 0.00003 0.00000 0.00022 0.00022 2.12642 R25 2.12942 -0.00136 0.00000 -0.00346 -0.00346 2.12597 A1 1.87838 0.00121 0.00000 0.00679 0.00623 1.88461 A2 2.20418 0.00133 0.00000 -0.00605 -0.00558 2.19860 A3 1.87891 -0.00106 0.00000 -0.00440 -0.00513 1.87377 A4 1.85452 -0.00051 0.00000 0.00934 0.00810 1.86261 A5 2.10643 0.00011 0.00000 0.00304 0.00318 2.10961 A6 1.62035 -0.00122 0.00000 -0.02630 -0.02631 1.59404 A7 1.64371 0.00104 0.00000 0.04020 0.04128 1.68499 A8 2.18656 0.00241 0.00000 0.01782 0.01774 2.20430 A9 1.86348 -0.00127 0.00000 -0.00339 -0.00311 1.86037 A10 1.86464 0.00163 0.00000 0.01676 0.01590 1.88055 A11 2.10446 -0.00075 0.00000 -0.01438 -0.01453 2.08993 A12 1.54020 -0.00215 0.00000 -0.01084 -0.01030 1.52990 A13 1.80512 0.00006 0.00000 -0.00592 -0.00604 1.79907 A14 1.90356 0.00104 0.00000 0.00227 0.00186 1.90542 A15 2.02791 -0.00065 0.00000 -0.00318 -0.00298 2.02494 A16 2.35169 -0.00039 0.00000 0.00092 0.00112 2.35282 A17 1.89744 0.00013 0.00000 0.00254 0.00227 1.89972 A18 2.02100 0.00063 0.00000 0.00739 0.00744 2.02843 A19 2.36460 -0.00076 0.00000 -0.00962 -0.00956 2.35503 A20 1.65022 0.00021 0.00000 -0.00647 -0.00669 1.64353 A21 1.73566 -0.00156 0.00000 -0.00419 -0.00428 1.73138 A22 1.67398 0.00077 0.00000 0.01953 0.01992 1.69390 A23 2.07634 0.00086 0.00000 0.00269 0.00235 2.07869 A24 2.10438 -0.00102 0.00000 -0.00504 -0.00482 2.09956 A25 2.03406 0.00036 0.00000 -0.00113 -0.00107 2.03299 A26 1.55353 0.00069 0.00000 0.02840 0.02858 1.58211 A27 1.73911 -0.00134 0.00000 0.00500 0.00454 1.74364 A28 1.72802 -0.00009 0.00000 -0.00205 -0.00188 1.72614 A29 2.12165 -0.00130 0.00000 -0.02611 -0.02650 2.09515 A30 2.09672 0.00035 0.00000 0.01638 0.01597 2.11269 A31 2.01218 0.00116 0.00000 -0.00135 -0.00105 2.01113 A32 2.06414 -0.00181 0.00000 -0.00256 -0.00297 2.06117 A33 2.09670 0.00277 0.00000 0.01673 0.01698 2.11368 A34 2.10871 -0.00093 0.00000 -0.01334 -0.01320 2.09551 A35 2.06485 -0.00205 0.00000 -0.00225 -0.00222 2.06263 A36 2.11289 0.00085 0.00000 -0.00950 -0.00959 2.10329 A37 2.09032 0.00124 0.00000 0.01355 0.01353 2.10385 A38 1.96527 0.00340 0.00000 0.01107 0.01039 1.97566 A39 1.93793 -0.00054 0.00000 -0.01318 -0.01273 1.92520 A40 1.86828 -0.00135 0.00000 0.00184 0.00177 1.87005 A41 1.94032 -0.00251 0.00000 -0.01510 -0.01519 1.92513 A42 1.90130 -0.00042 0.00000 -0.00059 -0.00016 1.90114 A43 1.84492 0.00132 0.00000 0.01735 0.01729 1.86221 A44 1.97824 0.00140 0.00000 0.01246 0.01133 1.98957 A45 1.87838 0.00035 0.00000 -0.00207 -0.00148 1.87690 A46 1.91941 -0.00101 0.00000 -0.01764 -0.01731 1.90210 A47 1.91718 -0.00099 0.00000 0.00373 0.00423 1.92141 A48 1.84785 0.00000 0.00000 0.00171 0.00145 1.84930 A49 3.89542 0.00041 0.00000 0.01619 0.01556 3.91098 A50 2.15280 0.00049 0.00000 0.01284 0.01253 2.16533 D1 -0.02241 0.00084 0.00000 0.04312 0.04339 0.02098 D2 3.11383 0.00037 0.00000 0.04337 0.04386 -3.12549 D3 0.05958 -0.00095 0.00000 -0.05600 -0.05633 0.00325 D4 -3.06652 -0.00087 0.00000 -0.07225 -0.07285 -3.13937 D5 0.13263 0.00024 0.00000 -0.03175 -0.03165 0.10098 D6 2.74662 0.00052 0.00000 -0.03740 -0.03729 2.70933 D7 -1.61402 0.00074 0.00000 -0.03832 -0.03863 -1.65265 D8 -2.55382 -0.00055 0.00000 -0.01584 -0.01584 -2.56966 D9 0.06018 -0.00028 0.00000 -0.02150 -0.02149 0.03868 D10 1.98272 -0.00006 0.00000 -0.02241 -0.02283 1.95989 D11 1.98527 -0.00115 0.00000 -0.06228 -0.06288 1.92239 D12 -1.68392 -0.00087 0.00000 -0.06794 -0.06853 -1.75245 D13 0.23862 -0.00065 0.00000 -0.06886 -0.06986 0.16876 D14 -0.07618 0.00077 0.00000 0.04871 0.04883 -0.02735 D15 3.04552 0.00068 0.00000 0.06985 0.07003 3.11554 D16 -2.79309 -0.00038 0.00000 0.06623 0.06624 -2.72685 D17 0.32861 -0.00047 0.00000 0.08736 0.08743 0.41604 D18 1.81801 0.00040 0.00000 0.07233 0.07155 1.88956 D19 -1.34347 0.00032 0.00000 0.09347 0.09275 -1.25073 D20 -1.25090 -0.00040 0.00000 0.06893 0.06859 -1.18231 D21 0.87621 -0.00171 0.00000 0.04815 0.04773 0.92394 D22 2.93139 -0.00087 0.00000 0.04752 0.04732 2.97872 D23 1.00370 0.00038 0.00000 0.05423 0.05410 1.05779 D24 3.13081 -0.00092 0.00000 0.03345 0.03324 -3.11914 D25 -1.09720 -0.00009 0.00000 0.03282 0.03283 -1.06437 D26 3.11666 0.00045 0.00000 0.05836 0.05795 -3.10857 D27 -1.03941 -0.00085 0.00000 0.03759 0.03708 -1.00232 D28 1.01577 -0.00001 0.00000 0.03695 0.03668 1.05245 D29 -0.02510 -0.00041 0.00000 -0.01303 -0.01294 -0.03804 D30 3.12325 0.00017 0.00000 -0.01333 -0.01352 3.10973 D31 2.61883 0.00101 0.00000 -0.00684 -0.00669 2.61214 D32 -0.51600 0.00160 0.00000 -0.00714 -0.00727 -0.52327 D33 -1.98886 -0.00176 0.00000 -0.02786 -0.02687 -2.01573 D34 1.15949 -0.00118 0.00000 -0.02816 -0.02745 1.13204 D35 0.82402 0.00296 0.00000 0.06514 0.06488 0.88890 D36 -1.27701 0.00231 0.00000 0.06471 0.06482 -1.21219 D37 2.94307 0.00208 0.00000 0.06197 0.06193 3.00500 D38 -1.38338 0.00086 0.00000 0.04695 0.04671 -1.33667 D39 2.79878 0.00022 0.00000 0.04653 0.04665 2.84543 D40 0.73567 -0.00002 0.00000 0.04378 0.04376 0.77943 D41 2.78693 0.00219 0.00000 0.06527 0.06489 2.85182 D42 0.68590 0.00155 0.00000 0.06485 0.06483 0.75073 D43 -1.37721 0.00131 0.00000 0.06211 0.06194 -1.31527 D44 -1.19915 0.00041 0.00000 0.00808 0.00842 -1.19073 D45 1.76722 0.00051 0.00000 0.01193 0.01231 1.77953 D46 0.60602 -0.00110 0.00000 -0.00002 0.00000 0.60602 D47 -2.71080 -0.00099 0.00000 0.00383 0.00389 -2.70691 D48 -2.93776 -0.00044 0.00000 -0.01001 -0.01001 -2.94777 D49 0.02861 -0.00034 0.00000 -0.00615 -0.00612 0.02249 D50 1.05929 -0.00072 0.00000 0.03016 0.02952 1.08882 D51 -1.12930 0.00042 0.00000 0.05204 0.05165 -1.07765 D52 -3.13493 -0.00011 0.00000 0.03717 0.03671 -3.09821 D53 -0.69657 -0.00028 0.00000 0.03953 0.03929 -0.65729 D54 -2.88517 0.00086 0.00000 0.06141 0.06141 -2.82375 D55 1.39239 0.00033 0.00000 0.04653 0.04648 1.43887 D56 2.83127 -0.00059 0.00000 0.05006 0.04982 2.88109 D57 0.64268 0.00055 0.00000 0.07193 0.07194 0.71463 D58 -1.36294 0.00002 0.00000 0.05706 0.05701 -1.30594 D59 1.20722 -0.00014 0.00000 -0.00915 -0.01005 1.19717 D60 -1.74790 -0.00051 0.00000 -0.02159 -0.02225 -1.77015 D61 -0.55068 0.00114 0.00000 -0.03013 -0.02964 -0.58033 D62 2.77738 0.00078 0.00000 -0.04256 -0.04185 2.73553 D63 2.94991 0.00018 0.00000 0.00649 0.00659 2.95650 D64 -0.00521 -0.00018 0.00000 -0.00595 -0.00562 -0.01083 D65 -1.24869 0.00075 0.00000 0.04240 0.04276 -1.20593 D66 2.90807 0.00088 0.00000 0.05816 0.05846 2.96653 D67 0.40603 0.00043 0.00000 0.07368 0.07332 0.47935 D68 -1.72039 0.00057 0.00000 0.08944 0.08902 -1.63137 D69 -3.07830 0.00122 0.00000 0.04248 0.04281 -3.03550 D70 1.07846 0.00136 0.00000 0.05825 0.05851 1.13697 D71 0.02966 0.00011 0.00000 -0.00287 -0.00260 0.02706 D72 2.98727 0.00043 0.00000 0.00689 0.00706 2.99433 D73 -2.93545 -0.00038 0.00000 -0.00990 -0.00960 -2.94505 D74 0.02216 -0.00006 0.00000 -0.00014 0.00006 0.02222 D75 0.19246 -0.00044 0.00000 -0.07324 -0.07363 0.11883 D76 2.29580 0.00023 0.00000 -0.08008 -0.08035 2.21545 D77 -1.96033 -0.00094 0.00000 -0.08607 -0.08617 -2.04650 D78 2.37975 -0.00051 0.00000 -0.09408 -0.09442 2.28533 D79 -1.80010 0.00017 0.00000 -0.10092 -0.10114 -1.90123 D80 0.22696 -0.00100 0.00000 -0.10691 -0.10696 0.12000 D81 -1.87727 -0.00059 0.00000 -0.08198 -0.08223 -1.95950 D82 0.22606 0.00009 0.00000 -0.08882 -0.08894 0.13712 D83 2.25312 -0.00108 0.00000 -0.09481 -0.09476 2.15836 Item Value Threshold Converged? Maximum Force 0.014740 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.191634 0.001800 NO RMS Displacement 0.052097 0.001200 NO Predicted change in Energy=-1.958582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.065297 0.244383 -0.108653 2 6 0 0.231065 2.417333 -0.480879 3 6 0 -0.880707 1.551285 -0.416983 4 1 0 0.272362 3.369516 -1.013194 5 1 0 -1.822356 1.666164 -0.959765 6 6 0 -0.342689 0.186944 -0.149915 7 8 0 -0.838913 -0.913868 0.025984 8 6 0 1.452256 1.585350 -0.308921 9 8 0 2.652138 1.806715 -0.303754 10 6 0 -1.970399 2.010314 1.392684 11 6 0 0.347753 3.429991 1.443375 12 6 0 -2.031382 3.384283 1.129013 13 6 0 -0.840980 4.116558 1.172060 14 1 0 -2.949400 3.847816 0.740349 15 1 0 -0.817000 5.164084 0.838766 16 6 0 -0.990462 1.508177 2.394448 17 6 0 0.336984 2.248175 2.356669 18 1 0 -0.825769 0.405083 2.259742 19 1 0 -1.455692 1.644118 3.411080 20 1 0 0.579920 2.617165 3.391570 21 1 0 1.166046 1.540583 2.078058 22 1 0 1.327350 3.918944 1.319576 23 1 0 -2.842069 1.366731 1.192677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357161 0.000000 3 C 2.364317 1.410729 0.000000 4 H 3.348641 1.091659 2.234055 0.000000 5 H 3.329324 2.238330 1.092938 2.700391 0.000000 6 C 1.409761 2.326663 1.490710 3.354446 2.243516 7 O 2.232866 3.535344 2.504984 4.545570 2.931796 8 C 1.409977 1.487640 2.335713 2.251977 3.339643 9 O 2.235399 2.503163 3.543876 2.934107 4.524511 10 C 3.819421 2.919305 2.161719 3.558884 2.382094 11 C 3.615489 2.177578 2.915404 2.458470 3.687213 12 C 4.580416 2.940308 2.659706 3.145872 2.712677 13 C 4.501983 2.601702 3.017823 2.563774 3.392964 14 H 5.461074 3.695001 3.300448 3.699113 2.986674 15 H 5.352019 3.222506 3.825347 2.799454 4.059668 16 C 3.476900 3.253643 2.813902 4.083054 3.459444 17 C 3.259361 2.844558 3.108307 3.552121 4.000028 18 H 3.035004 3.560484 2.912328 4.550370 3.598435 19 H 4.550074 4.311654 3.872118 5.053452 4.386254 20 H 4.256436 3.893263 4.215994 4.479126 5.060578 21 H 2.544011 2.861999 3.227157 3.701285 4.263178 22 H 3.951064 2.588110 3.673821 2.618527 4.493447 23 H 4.268564 3.653588 2.544013 4.310070 2.400517 6 7 8 9 10 6 C 0.000000 7 O 1.220232 0.000000 8 C 2.280931 3.407008 0.000000 9 O 3.408271 4.438213 1.220142 0.000000 10 C 2.890282 3.420376 3.845857 4.928204 0.000000 11 C 3.678673 4.720835 2.773657 3.316275 2.718800 12 C 3.835403 4.594862 4.176069 5.145571 1.400368 13 C 4.175856 5.159329 3.722801 4.440188 2.400109 14 H 4.581429 5.257195 5.059080 6.052559 2.181833 15 H 5.096507 6.132096 4.390222 4.961068 3.403442 16 C 2.939226 3.391002 3.644314 4.542901 1.488606 17 C 3.315658 4.100408 2.964547 3.554247 2.511944 18 H 2.467265 2.594124 3.630489 4.542237 2.153772 19 H 4.005349 4.287492 4.722079 5.540821 2.114934 20 H 4.393097 5.080202 3.939447 4.313506 3.296656 21 H 3.012056 3.775605 2.404494 2.819987 3.244637 22 H 4.344681 5.451802 2.848380 2.975193 3.810952 23 H 3.072678 3.251913 4.554538 5.711322 1.101822 11 12 13 14 15 11 C 0.000000 12 C 2.400249 0.000000 13 C 1.399311 1.398263 0.000000 14 H 3.397063 1.099399 2.168878 0.000000 15 H 2.174692 2.174088 1.099533 2.507863 0.000000 16 C 2.527592 2.490906 2.884480 3.470934 3.976920 17 C 1.493623 2.899490 2.506342 3.996456 3.483998 18 H 3.345695 3.407005 3.867600 4.320969 4.966623 19 H 3.211482 2.927017 3.391761 3.770975 4.406234 20 H 2.123688 3.539285 3.032055 4.582529 3.867169 21 H 2.154597 3.810966 3.388898 4.904047 4.312549 22 H 1.101822 3.406356 2.182307 4.316381 2.525825 23 H 3.807210 2.175266 3.400931 2.524263 4.318107 16 17 18 19 20 16 C 0.000000 17 C 1.520243 0.000000 18 H 1.123426 2.181371 0.000000 19 H 1.126260 2.165723 1.804880 0.000000 20 H 2.165689 1.125252 2.854874 2.256307 0.000000 21 H 2.179834 1.125013 2.299933 2.942988 1.796632 22 H 3.512748 2.201784 4.226943 4.158671 2.558601 23 H 2.211947 3.498314 2.475654 2.630646 4.255435 21 22 23 21 H 0.000000 22 H 2.501583 0.000000 23 H 4.108419 4.890189 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 8 0 -2.089292 0.095056 0.250677 2 6 0 -0.324193 -0.745244 -1.066338 3 6 0 -0.251484 0.662417 -1.124299 4 1 0 0.044901 -1.438142 -1.824877 5 1 0 0.101822 1.257744 -1.970038 6 6 0 -1.352021 1.181316 -0.263034 7 8 0 -1.732990 2.291848 0.069452 8 6 0 -1.495677 -1.094654 -0.218628 9 8 0 -2.021544 -2.136451 0.137558 10 6 0 1.529862 1.274455 -0.063523 11 6 0 1.204033 -1.394002 0.342734 12 6 0 2.368956 0.393442 -0.756898 13 6 0 2.211878 -0.978031 -0.534356 14 1 0 3.017535 0.748669 -1.570432 15 1 0 2.749286 -1.709870 -1.154498 16 6 0 1.109901 0.933704 1.323369 17 6 0 0.842413 -0.549765 1.520615 18 1 0 0.207149 1.534866 1.616165 19 1 0 1.945131 1.248788 2.010082 20 1 0 1.443724 -0.916604 2.398139 21 1 0 -0.236274 -0.714887 1.794149 22 1 0 0.922673 -2.456325 0.422233 23 1 0 1.492645 2.340306 -0.340267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213052 0.8815601 0.6751104 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 470.5902848529 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) = -0.494680521713E-01 A.U. after 15 cycles Convg = 0.6493D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000036796 0.000140060 0.000813515 2 6 0.001410599 -0.000511135 0.001221545 3 6 0.000557213 -0.000067884 0.000216642 4 1 0.000510741 -0.000065937 -0.000621976 5 1 0.000220349 0.000650651 -0.000448153 6 6 -0.000130149 0.000930112 -0.001036954 7 8 -0.000248866 -0.000661550 -0.000143744 8 6 -0.002131652 -0.000443617 -0.000534674 9 8 0.000527427 0.000048241 -0.000015898 10 6 0.000348321 0.005850695 -0.002218089 11 6 -0.006480644 -0.000948236 0.000427552 12 6 0.002984091 -0.003492449 0.000682886 13 6 0.002566659 -0.004199126 0.001778345 14 1 -0.000166628 -0.000681498 0.000536100 15 1 -0.000190365 -0.000147778 0.000152804 16 6 -0.000744803 0.000645779 -0.000304620 17 6 0.001766682 0.002306331 -0.000873019 18 1 0.000261812 0.000027084 0.000001739 19 1 -0.000194941 -0.000736012 0.000239244 20 1 -0.000015688 0.000662987 0.000344521 21 1 -0.000340686 0.000085645 0.000071501 22 1 -0.000482846 0.000551545 -0.001206481 23 1 -0.000063423 0.000056089 0.000917213 ------------------------------------------------------------------- Cartesian Forces: Max 0.006480644 RMS 0.001525457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005819405 RMS 0.000795990 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06818 -0.00381 0.00380 0.00670 0.01037 Eigenvalues --- 0.01077 0.01407 0.01546 0.01944 0.02190 Eigenvalues --- 0.02340 0.02605 0.02658 0.02835 0.03133 Eigenvalues --- 0.03166 0.03242 0.03494 0.03823 0.03948 Eigenvalues --- 0.04244 0.04410 0.04460 0.04845 0.05963 Eigenvalues --- 0.06628 0.07059 0.07445 0.07859 0.08197 Eigenvalues --- 0.08662 0.09915 0.10343 0.10956 0.11945 Eigenvalues --- 0.12302 0.14076 0.15359 0.16427 0.19613 Eigenvalues --- 0.25551 0.26081 0.28044 0.28770 0.29226 Eigenvalues --- 0.31406 0.32263 0.32523 0.33266 0.33842 Eigenvalues --- 0.34996 0.35642 0.35992 0.36454 0.38332 Eigenvalues --- 0.41234 0.43382 0.46595 0.48773 0.50912 Eigenvalues --- 0.81997 1.10704 1.11507 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D61 D68 1 0.60095 0.57771 0.13695 0.13512 -0.13162 R3 D67 D8 D6 D53 1 -0.12894 -0.12748 -0.11935 0.11411 0.10780 RFO step: Lambda0=2.298725808D-06 Lambda=-5.30386767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09603641 RMS(Int)= 0.00324791 Iteration 2 RMS(Cart)= 0.00433140 RMS(Int)= 0.00096881 Iteration 3 RMS(Cart)= 0.00000728 RMS(Int)= 0.00096880 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66406 -0.00016 0.00000 -0.00166 -0.00162 2.66244 R2 2.66447 -0.00006 0.00000 0.00320 0.00326 2.66773 R3 2.66589 -0.00135 0.00000 0.00731 0.00672 2.67261 R4 2.06294 0.00027 0.00000 0.00448 0.00448 2.06742 R5 2.81123 -0.00098 0.00000 -0.00658 -0.00658 2.80465 R6 4.11503 -0.00029 0.00000 0.00457 0.00444 4.11947 R7 2.06535 0.00010 0.00000 0.00253 0.00253 2.06789 R8 2.81703 -0.00065 0.00000 -0.00777 -0.00780 2.80923 R9 4.08506 0.00036 0.00000 0.04043 0.04026 4.12532 R10 2.30590 0.00068 0.00000 0.00244 0.00244 2.30834 R11 2.30573 0.00053 0.00000 0.00201 0.00201 2.30774 R12 2.64631 -0.00582 0.00000 -0.04235 -0.04194 2.60438 R13 2.81306 -0.00038 0.00000 0.01015 0.00982 2.82288 R14 2.08214 -0.00015 0.00000 0.00198 0.00198 2.08412 R15 2.64431 -0.00533 0.00000 -0.02962 -0.02957 2.61474 R16 2.82254 -0.00281 0.00000 -0.03694 -0.03658 2.78596 R17 2.08214 -0.00005 0.00000 0.00386 0.00386 2.08601 R18 2.64233 -0.00230 0.00000 -0.00816 -0.00767 2.63466 R19 2.07756 -0.00034 0.00000 -0.00113 -0.00113 2.07643 R20 2.07782 -0.00019 0.00000 0.00009 0.00009 2.07791 R21 2.87284 -0.00007 0.00000 0.01562 0.01565 2.88849 R22 2.12297 0.00001 0.00000 0.00168 0.00168 2.12465 R23 2.12832 0.00021 0.00000 -0.00063 -0.00063 2.12769 R24 2.12642 0.00053 0.00000 0.00742 0.00742 2.13383 R25 2.12597 -0.00032 0.00000 -0.00701 -0.00701 2.11896 A1 1.88461 -0.00032 0.00000 -0.00267 -0.00306 1.88156 A2 2.19860 -0.00032 0.00000 -0.01229 -0.01234 2.18625 A3 1.87377 0.00000 0.00000 -0.01118 -0.01097 1.86281 A4 1.86261 -0.00036 0.00000 0.00226 -0.00155 1.86106 A5 2.10961 0.00020 0.00000 0.00306 0.00205 2.11167 A6 1.59404 0.00013 0.00000 -0.00683 -0.00494 1.58910 A7 1.68499 0.00051 0.00000 0.05379 0.05492 1.73991 A8 2.20430 -0.00048 0.00000 -0.01731 -0.01696 2.18734 A9 1.86037 0.00042 0.00000 0.00952 0.00914 1.86951 A10 1.88055 -0.00052 0.00000 -0.00227 -0.00659 1.87396 A11 2.08993 -0.00005 0.00000 0.01386 0.01417 2.10410 A12 1.52990 0.00046 0.00000 0.04252 0.04405 1.57396 A13 1.79907 0.00019 0.00000 -0.05923 -0.05669 1.74238 A14 1.90542 -0.00024 0.00000 -0.00219 -0.00260 1.90282 A15 2.02494 0.00010 0.00000 0.00203 0.00223 2.02717 A16 2.35282 0.00014 0.00000 0.00018 0.00038 2.35319 A17 1.89972 0.00014 0.00000 0.00808 0.00771 1.90742 A18 2.02843 -0.00012 0.00000 -0.00798 -0.00779 2.02064 A19 2.35503 -0.00002 0.00000 -0.00010 0.00009 2.35512 A20 1.64353 0.00001 0.00000 -0.01377 -0.01488 1.62865 A21 1.73138 0.00063 0.00000 0.01321 0.01220 1.74358 A22 1.69390 -0.00008 0.00000 0.00329 0.00483 1.69874 A23 2.07869 -0.00038 0.00000 0.00794 0.00813 2.08682 A24 2.09956 0.00029 0.00000 0.00350 0.00341 2.10297 A25 2.03299 -0.00013 0.00000 -0.01223 -0.01205 2.02093 A26 1.58211 0.00011 0.00000 0.04546 0.04455 1.62666 A27 1.74364 0.00095 0.00000 0.01047 0.00884 1.75248 A28 1.72614 -0.00080 0.00000 -0.04804 -0.04608 1.68007 A29 2.09515 0.00016 0.00000 0.00970 0.00888 2.10403 A30 2.11269 -0.00011 0.00000 -0.03214 -0.03131 2.08138 A31 2.01113 -0.00013 0.00000 0.01834 0.01839 2.02952 A32 2.06117 0.00061 0.00000 0.00139 0.00110 2.06227 A33 2.11368 -0.00103 0.00000 -0.02397 -0.02390 2.08977 A34 2.09551 0.00044 0.00000 0.02416 0.02420 2.11971 A35 2.06263 0.00056 0.00000 -0.00566 -0.00631 2.05632 A36 2.10329 -0.00007 0.00000 0.01606 0.01646 2.11975 A37 2.10385 -0.00050 0.00000 -0.00966 -0.00950 2.09435 A38 1.97566 -0.00076 0.00000 0.00104 -0.00100 1.97465 A39 1.92520 0.00046 0.00000 0.00464 0.00516 1.93035 A40 1.87005 0.00015 0.00000 -0.00027 0.00043 1.87049 A41 1.92513 0.00018 0.00000 -0.00518 -0.00489 1.92024 A42 1.90114 0.00029 0.00000 0.01078 0.01172 1.91286 A43 1.86221 -0.00030 0.00000 -0.01152 -0.01181 1.85041 A44 1.98957 -0.00058 0.00000 -0.01759 -0.01844 1.97113 A45 1.87690 -0.00005 0.00000 -0.00243 -0.00237 1.87453 A46 1.90210 0.00028 0.00000 0.01826 0.01912 1.92123 A47 1.92141 0.00013 0.00000 -0.00611 -0.00582 1.91559 A48 1.84930 0.00004 0.00000 0.01181 0.01124 1.86054 A49 3.91098 -0.00045 0.00000 -0.02370 -0.02426 3.88671 A50 2.16533 -0.00005 0.00000 -0.01965 -0.01966 2.14567 D1 0.02098 -0.00030 0.00000 -0.04930 -0.04821 -0.02722 D2 -3.12549 -0.00019 0.00000 -0.04555 -0.04400 3.11369 D3 0.00325 0.00025 0.00000 0.03291 0.03201 0.03526 D4 -3.13937 0.00017 0.00000 0.03550 0.03416 -3.10521 D5 0.10098 -0.00005 0.00000 -0.08682 -0.08673 0.01425 D6 2.70933 -0.00021 0.00000 -0.06929 -0.06864 2.64068 D7 -1.65265 -0.00003 0.00000 -0.13329 -0.13160 -1.78425 D8 -2.56966 0.00011 0.00000 -0.04357 -0.04415 -2.61381 D9 0.03868 -0.00005 0.00000 -0.02604 -0.02606 0.01262 D10 1.95989 0.00013 0.00000 -0.09004 -0.08902 1.87087 D11 1.92239 -0.00032 0.00000 -0.10014 -0.10054 1.82185 D12 -1.75245 -0.00049 0.00000 -0.08260 -0.08245 -1.83490 D13 0.16876 -0.00030 0.00000 -0.14661 -0.14541 0.02335 D14 -0.02735 -0.00012 0.00000 -0.00300 -0.00254 -0.02989 D15 3.11554 -0.00001 0.00000 -0.00628 -0.00527 3.11028 D16 -2.72685 0.00020 0.00000 0.04229 0.04229 -2.68456 D17 0.41604 0.00030 0.00000 0.03901 0.03956 0.45560 D18 1.88956 -0.00031 0.00000 0.01690 0.01373 1.90329 D19 -1.25073 -0.00020 0.00000 0.01362 0.01100 -1.23972 D20 -1.18231 0.00074 0.00000 0.12515 0.12544 -1.05687 D21 0.92394 0.00103 0.00000 0.14581 0.14611 1.07006 D22 2.97872 0.00092 0.00000 0.15446 0.15491 3.13362 D23 1.05779 0.00036 0.00000 0.10977 0.10980 1.16760 D24 -3.11914 0.00065 0.00000 0.13043 0.13048 -2.98866 D25 -1.06437 0.00054 0.00000 0.13908 0.13927 -0.92509 D26 -3.10857 0.00063 0.00000 0.11706 0.11714 -2.99144 D27 -1.00232 0.00093 0.00000 0.13772 0.13782 -0.86451 D28 1.05245 0.00082 0.00000 0.14637 0.14661 1.19906 D29 -0.03804 0.00021 0.00000 0.04707 0.04660 0.00856 D30 3.10973 0.00008 0.00000 0.04232 0.04128 -3.13218 D31 2.61214 -0.00011 0.00000 0.05193 0.05235 2.66450 D32 -0.52327 -0.00024 0.00000 0.04717 0.04703 -0.47624 D33 -2.01573 0.00054 0.00000 0.07111 0.07407 -1.94166 D34 1.13204 0.00041 0.00000 0.06635 0.06874 1.20079 D35 0.88890 -0.00033 0.00000 0.12746 0.12767 1.01657 D36 -1.21219 -0.00006 0.00000 0.12009 0.12065 -1.09154 D37 3.00500 -0.00004 0.00000 0.12896 0.12910 3.13410 D38 -1.33667 0.00011 0.00000 0.13056 0.13036 -1.20631 D39 2.84543 0.00039 0.00000 0.12319 0.12334 2.96877 D40 0.77943 0.00040 0.00000 0.13206 0.13179 0.91122 D41 2.85182 0.00003 0.00000 0.11102 0.11149 2.96331 D42 0.75073 0.00030 0.00000 0.10366 0.10447 0.85520 D43 -1.31527 0.00032 0.00000 0.11252 0.11292 -1.20234 D44 -1.19073 -0.00023 0.00000 -0.01036 -0.00833 -1.19906 D45 1.77953 -0.00006 0.00000 0.00253 0.00355 1.78308 D46 0.60602 0.00043 0.00000 -0.00149 -0.00133 0.60469 D47 -2.70691 0.00060 0.00000 0.01141 0.01055 -2.69636 D48 -2.94777 -0.00019 0.00000 -0.00649 -0.00554 -2.95331 D49 0.02249 -0.00002 0.00000 0.00641 0.00634 0.02883 D50 1.08882 0.00029 0.00000 0.05382 0.05215 1.14096 D51 -1.07765 0.00026 0.00000 0.05629 0.05536 -1.02229 D52 -3.09821 0.00029 0.00000 0.06769 0.06645 -3.03177 D53 -0.65729 0.00001 0.00000 0.06005 0.06018 -0.59710 D54 -2.82375 -0.00003 0.00000 0.06252 0.06339 -2.76036 D55 1.43887 0.00000 0.00000 0.07392 0.07449 1.51335 D56 2.88109 0.00050 0.00000 0.06142 0.06088 2.94197 D57 0.71463 0.00047 0.00000 0.06389 0.06409 0.77871 D58 -1.30594 0.00050 0.00000 0.07529 0.07518 -1.23076 D59 1.19717 0.00046 0.00000 0.00625 0.00441 1.20158 D60 -1.77015 0.00053 0.00000 0.00248 0.00121 -1.76895 D61 -0.58033 -0.00073 0.00000 -0.03418 -0.03450 -0.61483 D62 2.73553 -0.00066 0.00000 -0.03795 -0.03771 2.69783 D63 2.95650 -0.00043 0.00000 -0.02625 -0.02696 2.92954 D64 -0.01083 -0.00036 0.00000 -0.03003 -0.03017 -0.04099 D65 -1.20593 -0.00044 0.00000 0.02451 0.02642 -1.17951 D66 2.96653 -0.00040 0.00000 0.01429 0.01563 2.98216 D67 0.47935 0.00030 0.00000 0.08681 0.08719 0.56653 D68 -1.63137 0.00034 0.00000 0.07659 0.07639 -1.55498 D69 -3.03550 0.00002 0.00000 0.06842 0.06912 -2.96638 D70 1.13697 0.00006 0.00000 0.05820 0.05832 1.19529 D71 0.02706 -0.00008 0.00000 -0.01794 -0.01833 0.00874 D72 2.99433 -0.00010 0.00000 -0.01150 -0.01247 2.98185 D73 -2.94505 -0.00009 0.00000 -0.02583 -0.02548 -2.97053 D74 0.02222 -0.00012 0.00000 -0.01938 -0.01963 0.00259 D75 0.11883 -0.00017 0.00000 -0.09464 -0.09418 0.02465 D76 2.21545 -0.00041 0.00000 -0.09623 -0.09588 2.11957 D77 -2.04650 -0.00012 0.00000 -0.07499 -0.07453 -2.12103 D78 2.28533 0.00002 0.00000 -0.09175 -0.09190 2.19343 D79 -1.90123 -0.00022 0.00000 -0.09335 -0.09360 -1.99483 D80 0.12000 0.00006 0.00000 -0.07210 -0.07225 0.04776 D81 -1.95950 -0.00007 0.00000 -0.10230 -0.10214 -2.06164 D82 0.13712 -0.00031 0.00000 -0.10389 -0.10383 0.03329 D83 2.15836 -0.00002 0.00000 -0.08264 -0.08248 2.07587 Item Value Threshold Converged? Maximum Force 0.005819 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.369512 0.001800 NO RMS Displacement 0.096076 0.001200 NO Predicted change in Energy=-3.311101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.953432 0.163118 -0.073207 2 6 0 0.292498 2.397564 -0.460707 3 6 0 -0.875356 1.599873 -0.462584 4 1 0 0.419512 3.332754 -1.014048 5 1 0 -1.787674 1.815052 -1.027224 6 6 0 -0.446861 0.196328 -0.225151 7 8 0 -1.023248 -0.877240 -0.139461 8 6 0 1.437036 1.478907 -0.239736 9 8 0 2.649356 1.611177 -0.175519 10 6 0 -1.932807 1.988153 1.407342 11 6 0 0.311903 3.470860 1.436595 12 6 0 -2.046563 3.338373 1.155678 13 6 0 -0.886429 4.111356 1.175285 14 1 0 -3.002504 3.748027 0.801107 15 1 0 -0.916005 5.155980 0.833285 16 6 0 -0.912247 1.503987 2.384836 17 6 0 0.367019 2.340561 2.381500 18 1 0 -0.665907 0.423210 2.196879 19 1 0 -1.385579 1.541810 3.405735 20 1 0 0.552910 2.768683 3.409701 21 1 0 1.246488 1.687231 2.142712 22 1 0 1.260150 4.008096 1.261297 23 1 0 -2.785772 1.311984 1.229669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362147 0.000000 3 C 2.358038 1.414283 0.000000 4 H 3.349156 1.094029 2.232414 0.000000 5 H 3.339566 2.233243 1.094279 2.678667 0.000000 6 C 1.408904 2.334005 1.486580 3.348153 2.249749 7 O 2.234726 3.543830 2.502473 4.535472 2.936139 8 C 1.411703 1.484158 2.326252 2.252035 3.336448 9 O 2.232376 2.500903 3.536400 2.939245 4.522632 10 C 3.721984 2.934145 2.183023 3.633797 2.445024 11 C 3.692184 2.179930 2.918400 2.456889 3.635977 12 C 4.537883 2.994834 2.648185 3.284702 2.674434 13 C 4.531271 2.646398 2.998381 2.665498 3.307008 14 H 5.409754 3.777958 3.276621 3.895822 2.924893 15 H 5.407883 3.277767 3.785079 2.918972 3.922129 16 C 3.364620 3.216675 2.849272 4.082937 3.536282 17 C 3.333276 2.843755 3.190757 3.537930 4.066727 18 H 2.800571 3.446647 2.915673 4.466949 3.686520 19 H 4.413026 4.300887 3.902254 5.099050 4.459537 20 H 4.368070 3.896870 4.289598 4.461560 5.106276 21 H 2.705383 2.862247 3.361163 3.654691 4.389872 22 H 4.081524 2.548620 3.651259 2.517927 4.397272 23 H 4.122987 3.675812 2.568324 4.403591 2.518501 6 7 8 9 10 6 C 0.000000 7 O 1.221521 0.000000 8 C 2.279098 3.408002 0.000000 9 O 3.404530 4.436389 1.221204 0.000000 10 C 2.843186 3.380885 3.785240 4.862488 0.000000 11 C 3.749624 4.813788 2.836174 3.394262 2.690353 12 C 3.786580 4.527246 4.188109 5.177543 1.378176 13 C 4.181135 5.160753 3.785573 4.536226 2.378392 14 H 4.494339 5.118127 5.093307 6.120739 2.146841 15 H 5.092988 6.112077 4.495447 5.127876 3.376174 16 C 2.956110 3.471980 3.522518 4.387701 1.493805 17 C 3.471998 4.317678 2.959436 3.504199 2.522376 18 H 2.442475 2.697657 3.387323 4.246235 2.162742 19 H 3.984325 4.307146 4.610918 5.395451 2.119494 20 H 4.563847 5.326687 3.970339 4.311463 3.285949 21 H 3.270626 4.115402 2.399117 2.710723 3.277078 22 H 4.433169 5.571584 2.946386 3.120826 3.781068 23 H 2.971816 3.126293 4.474272 5.621804 1.102870 11 12 13 14 15 11 C 0.000000 12 C 2.378830 0.000000 13 C 1.383662 1.394202 0.000000 14 H 3.386143 1.098799 2.179401 0.000000 15 H 2.170569 2.164669 1.099580 2.517308 0.000000 16 C 2.503256 2.482433 2.874379 3.451534 3.967918 17 C 1.474266 2.885074 2.482298 3.978981 3.459726 18 H 3.289729 3.389467 3.833368 4.296775 4.931637 19 H 3.237312 2.954200 3.438986 3.777027 4.460966 20 H 2.108147 3.487467 2.977765 4.517172 3.807206 21 H 2.133866 3.813751 3.370703 4.909248 4.292225 22 H 1.103867 3.375505 2.150782 4.295303 2.497295 23 H 3.781422 2.158277 3.383334 2.482931 4.292954 16 17 18 19 20 16 C 0.000000 17 C 1.528525 0.000000 18 H 1.124318 2.185694 0.000000 19 H 1.125926 2.181435 1.797366 0.000000 20 H 2.190089 1.129177 2.908212 2.294117 0.000000 21 H 2.179986 1.121305 2.293019 2.923038 1.804398 22 H 3.500315 2.198456 4.175693 4.204885 2.579141 23 H 2.209382 3.510666 2.493840 2.597811 4.245151 21 22 23 21 H 0.000000 22 H 2.482639 0.000000 23 H 4.151334 4.862047 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 8 0 -2.071606 0.031256 0.293480 2 6 0 -0.315915 -0.719391 -1.097138 3 6 0 -0.295333 0.694698 -1.108320 4 1 0 0.027591 -1.362545 -1.912769 5 1 0 0.054658 1.315862 -1.938446 6 6 0 -1.407775 1.155332 -0.236420 7 8 0 -1.844409 2.245846 0.098608 8 6 0 -1.452365 -1.123326 -0.232243 9 8 0 -1.943527 -2.189432 0.104683 10 6 0 1.410404 1.331202 0.096219 11 6 0 1.346777 -1.357644 0.159917 12 6 0 2.317716 0.644467 -0.681308 13 6 0 2.291757 -0.749071 -0.647035 14 1 0 2.929371 1.188636 -1.414192 15 1 0 2.893953 -1.327886 -1.362165 16 6 0 1.008610 0.776520 1.423752 17 6 0 0.956789 -0.750968 1.445729 18 1 0 0.018206 1.199958 1.746072 19 1 0 1.761970 1.139735 2.177564 20 1 0 1.658451 -1.151333 2.234664 21 1 0 -0.073021 -1.091193 1.730445 22 1 0 1.166704 -2.441793 0.056393 23 1 0 1.274447 2.418280 -0.030663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221046 0.8769852 0.6738124 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 470.4242981861 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) = -0.493489316252E-01 A.U. after 16 cycles Convg = 0.2742D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000030497 0.001165760 -0.001005135 2 6 -0.008411591 -0.004589727 -0.003252058 3 6 0.004037647 0.004854204 -0.003318992 4 1 0.000561884 -0.000301867 0.002236923 5 1 0.000105670 -0.000231880 0.002248994 6 6 -0.001069307 -0.001909640 0.001451917 7 8 0.000986089 0.001678238 -0.000216729 8 6 0.004168945 -0.001545241 0.002003565 9 8 -0.001191405 0.000185968 -0.000117581 10 6 0.000954821 -0.018259577 0.007318800 11 6 0.011949736 0.010900397 -0.004674386 12 6 -0.008446993 0.009534446 -0.003110084 13 6 -0.005342059 0.008509481 -0.003265163 14 1 0.000023925 0.002750910 -0.001113641 15 1 0.000786947 0.000259587 -0.000388653 16 6 0.001905446 0.000582630 -0.000434995 17 6 -0.003727482 -0.009892600 0.005821421 18 1 0.000010724 0.000785873 -0.000754101 19 1 0.000591337 0.000735789 -0.000123153 20 1 -0.001423787 -0.001971593 -0.001292767 21 1 0.001774703 -0.001858533 0.001265987 22 1 0.001173988 -0.000658811 0.000771472 23 1 0.000550265 -0.000723814 -0.000051643 ------------------------------------------------------------------- Cartesian Forces: Max 0.018259577 RMS 0.004402952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016848048 RMS 0.002219569 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06843 -0.00005 0.00188 0.00552 0.01022 Eigenvalues --- 0.01063 0.01418 0.01558 0.01974 0.02090 Eigenvalues --- 0.02335 0.02605 0.02662 0.02884 0.03165 Eigenvalues --- 0.03173 0.03241 0.03569 0.03823 0.03990 Eigenvalues --- 0.04306 0.04438 0.04482 0.04795 0.06222 Eigenvalues --- 0.06797 0.07012 0.07532 0.07916 0.08174 Eigenvalues --- 0.08652 0.09957 0.10267 0.10894 0.11953 Eigenvalues --- 0.12311 0.14153 0.15345 0.16478 0.19707 Eigenvalues --- 0.25799 0.26092 0.28198 0.28865 0.29323 Eigenvalues --- 0.31407 0.32327 0.32683 0.33303 0.33844 Eigenvalues --- 0.35102 0.35686 0.36064 0.36474 0.38654 Eigenvalues --- 0.41254 0.43990 0.46759 0.48924 0.51156 Eigenvalues --- 0.81961 1.10704 1.11514 Eigenvectors required to have negative eigenvalues: R6 R9 D62 D61 D68 1 0.60170 0.57734 0.13569 0.13534 -0.13076 R3 D67 D8 D6 D53 1 -0.12803 -0.12556 -0.11965 0.11128 0.11009 RFO step: Lambda0=1.696679594D-05 Lambda=-3.46415162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05693893 RMS(Int)= 0.00139244 Iteration 2 RMS(Cart)= 0.00171041 RMS(Int)= 0.00050472 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00050472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 -0.00049 0.00000 0.00078 0.00078 2.66322 R2 2.66773 -0.00179 0.00000 -0.00346 -0.00326 2.66447 R3 2.67261 -0.00235 0.00000 -0.02770 -0.02808 2.64453 R4 2.06742 -0.00132 0.00000 -0.00401 -0.00401 2.06340 R5 2.80465 0.00268 0.00000 0.01071 0.01084 2.81550 R6 4.11947 0.00122 0.00000 -0.01246 -0.01214 4.10733 R7 2.06789 -0.00129 0.00000 -0.00292 -0.00292 2.06496 R8 2.80923 0.00066 0.00000 0.00507 0.00486 2.81409 R9 4.12532 0.00072 0.00000 -0.04688 -0.04729 4.07802 R10 2.30834 -0.00196 0.00000 -0.00220 -0.00220 2.30614 R11 2.30774 -0.00117 0.00000 -0.00167 -0.00167 2.30607 R12 2.60438 0.01685 0.00000 0.06135 0.06114 2.66552 R13 2.82288 -0.00038 0.00000 -0.01404 -0.01397 2.80892 R14 2.08412 0.00003 0.00000 -0.00045 -0.00045 2.08367 R15 2.61474 0.01036 0.00000 0.03101 0.03152 2.64626 R16 2.78596 0.01314 0.00000 0.05156 0.05140 2.83736 R17 2.08601 0.00057 0.00000 -0.00410 -0.00410 2.08190 R18 2.63466 0.00533 0.00000 0.00198 0.00230 2.63696 R19 2.07643 0.00136 0.00000 0.00164 0.00164 2.07807 R20 2.07791 0.00035 0.00000 -0.00022 -0.00022 2.07769 R21 2.88849 -0.00193 0.00000 -0.01835 -0.01846 2.87004 R22 2.12465 -0.00063 0.00000 0.00033 0.00033 2.12498 R23 2.12769 -0.00034 0.00000 0.00261 0.00261 2.13030 R24 2.13383 -0.00216 0.00000 -0.01149 -0.01149 2.12235 R25 2.11896 0.00221 0.00000 0.01338 0.01338 2.13234 A1 1.88156 -0.00019 0.00000 -0.00201 -0.00226 1.87929 A2 2.18625 0.00118 0.00000 0.03463 0.03519 2.22145 A3 1.86281 0.00007 0.00000 0.00652 0.00620 1.86901 A4 1.86106 0.00139 0.00000 0.02238 0.02029 1.88135 A5 2.11167 -0.00080 0.00000 -0.03444 -0.03464 2.07703 A6 1.58910 -0.00150 0.00000 -0.04872 -0.04844 1.54066 A7 1.73991 -0.00077 0.00000 0.01570 0.01681 1.75671 A8 2.18734 0.00077 0.00000 0.00805 0.00776 2.19510 A9 1.86951 -0.00035 0.00000 0.00030 0.00047 1.86998 A10 1.87396 0.00185 0.00000 0.00343 0.00113 1.87509 A11 2.10410 -0.00016 0.00000 0.00268 0.00269 2.10679 A12 1.57396 -0.00070 0.00000 0.01979 0.02095 1.59490 A13 1.74238 -0.00173 0.00000 -0.04972 -0.04933 1.69305 A14 1.90282 0.00063 0.00000 -0.00036 -0.00100 1.90183 A15 2.02717 -0.00039 0.00000 0.00133 0.00163 2.02880 A16 2.35319 -0.00025 0.00000 -0.00097 -0.00069 2.35251 A17 1.90742 -0.00016 0.00000 -0.00550 -0.00565 1.90178 A18 2.02064 0.00045 0.00000 0.00726 0.00727 2.02791 A19 2.35512 -0.00029 0.00000 -0.00179 -0.00180 2.35332 A20 1.62865 -0.00083 0.00000 -0.02302 -0.02349 1.60516 A21 1.74358 -0.00125 0.00000 0.02509 0.02435 1.76794 A22 1.69874 0.00105 0.00000 0.01076 0.01154 1.71028 A23 2.08682 0.00136 0.00000 -0.00215 -0.00186 2.08496 A24 2.10297 -0.00059 0.00000 -0.00501 -0.00474 2.09823 A25 2.02093 -0.00036 0.00000 0.00227 0.00175 2.02268 A26 1.62666 0.00052 0.00000 0.00925 0.00799 1.63464 A27 1.75248 -0.00340 0.00000 -0.03566 -0.03594 1.71655 A28 1.68007 0.00170 0.00000 0.03209 0.03238 1.71245 A29 2.10403 -0.00035 0.00000 -0.02001 -0.01990 2.08413 A30 2.08138 -0.00007 0.00000 0.02754 0.02707 2.10845 A31 2.02952 0.00088 0.00000 -0.00898 -0.00861 2.02091 A32 2.06227 -0.00189 0.00000 -0.00465 -0.00517 2.05710 A33 2.08977 0.00362 0.00000 0.02428 0.02454 2.11431 A34 2.11971 -0.00178 0.00000 -0.02030 -0.02010 2.09962 A35 2.05632 -0.00123 0.00000 0.00620 0.00638 2.06270 A36 2.11975 -0.00024 0.00000 -0.01871 -0.01881 2.10095 A37 2.09435 0.00145 0.00000 0.01100 0.01081 2.10516 A38 1.97465 0.00245 0.00000 0.01012 0.00998 1.98464 A39 1.93035 -0.00098 0.00000 -0.00168 -0.00153 1.92882 A40 1.87049 -0.00047 0.00000 -0.00012 -0.00017 1.87032 A41 1.92024 -0.00112 0.00000 -0.00010 -0.00049 1.91975 A42 1.91286 -0.00076 0.00000 -0.00799 -0.00753 1.90534 A43 1.85041 0.00080 0.00000 -0.00111 -0.00114 1.84927 A44 1.97113 0.00062 0.00000 0.01060 0.01040 1.98153 A45 1.87453 0.00068 0.00000 0.00344 0.00361 1.87814 A46 1.92123 -0.00093 0.00000 -0.02146 -0.02123 1.89999 A47 1.91559 -0.00071 0.00000 0.00750 0.00754 1.92313 A48 1.86054 -0.00036 0.00000 -0.01908 -0.01935 1.84119 A49 3.88671 -0.00009 0.00000 0.01810 0.01794 3.90466 A50 2.14567 0.00078 0.00000 0.03499 0.03479 2.18046 D1 -0.02722 0.00014 0.00000 -0.04647 -0.04603 -0.07326 D2 3.11369 -0.00002 0.00000 -0.05540 -0.05479 3.05890 D3 0.03526 -0.00028 0.00000 0.03054 0.03018 0.06544 D4 -3.10521 -0.00005 0.00000 0.04677 0.04634 -3.05886 D5 0.01425 0.00000 0.00000 -0.04636 -0.04631 -0.03205 D6 2.64068 0.00039 0.00000 -0.02463 -0.02418 2.61650 D7 -1.78425 -0.00093 0.00000 -0.07910 -0.07891 -1.86317 D8 -2.61381 -0.00057 0.00000 -0.04697 -0.04732 -2.66112 D9 0.01262 -0.00018 0.00000 -0.02524 -0.02520 -0.01257 D10 1.87087 -0.00150 0.00000 -0.07970 -0.07992 1.79095 D11 1.82185 -0.00029 0.00000 -0.07597 -0.07712 1.74474 D12 -1.83490 0.00010 0.00000 -0.05425 -0.05500 -1.88990 D13 0.02335 -0.00122 0.00000 -0.10871 -0.10972 -0.08637 D14 -0.02989 0.00027 0.00000 -0.00246 -0.00226 -0.03215 D15 3.11028 -0.00002 0.00000 -0.02310 -0.02271 3.08756 D16 -2.68456 -0.00096 0.00000 -0.02694 -0.02673 -2.71129 D17 0.45560 -0.00125 0.00000 -0.04758 -0.04718 0.40842 D18 1.90329 0.00150 0.00000 0.02983 0.02852 1.93181 D19 -1.23972 0.00122 0.00000 0.00919 0.00807 -1.23166 D20 -1.05687 -0.00108 0.00000 0.09544 0.09552 -0.96136 D21 1.07006 -0.00193 0.00000 0.07068 0.07079 1.14084 D22 3.13362 -0.00131 0.00000 0.06196 0.06178 -3.08778 D23 1.16760 -0.00005 0.00000 0.11924 0.11922 1.28681 D24 -2.98866 -0.00089 0.00000 0.09448 0.09449 -2.89417 D25 -0.92509 -0.00027 0.00000 0.08575 0.08548 -0.83961 D26 -2.99144 -0.00128 0.00000 0.07569 0.07559 -2.91585 D27 -0.86451 -0.00212 0.00000 0.05093 0.05086 -0.81364 D28 1.19906 -0.00150 0.00000 0.04221 0.04185 1.24091 D29 0.00856 0.00001 0.00000 0.04512 0.04489 0.05345 D30 -3.13218 0.00022 0.00000 0.05642 0.05595 -3.07622 D31 2.66450 0.00071 0.00000 0.06755 0.06750 2.73200 D32 -0.47624 0.00092 0.00000 0.07885 0.07857 -0.39767 D33 -1.94166 -0.00121 0.00000 0.06120 0.06268 -1.87898 D34 1.20079 -0.00100 0.00000 0.07251 0.07375 1.27453 D35 1.01657 0.00160 0.00000 0.09444 0.09383 1.11040 D36 -1.09154 0.00061 0.00000 0.09782 0.09749 -0.99405 D37 3.13410 0.00100 0.00000 0.08663 0.08621 -3.06287 D38 -1.20631 0.00060 0.00000 0.07712 0.07662 -1.12969 D39 2.96877 -0.00039 0.00000 0.08050 0.08028 3.04905 D40 0.91122 0.00000 0.00000 0.06931 0.06900 0.98022 D41 2.96331 0.00109 0.00000 0.07571 0.07529 3.03860 D42 0.85520 0.00010 0.00000 0.07910 0.07895 0.93415 D43 -1.20234 0.00050 0.00000 0.06790 0.06767 -1.13467 D44 -1.19906 0.00110 0.00000 -0.00692 -0.00583 -1.20489 D45 1.78308 0.00059 0.00000 -0.01353 -0.01282 1.77026 D46 0.60469 -0.00059 0.00000 0.00818 0.00822 0.61290 D47 -2.69636 -0.00110 0.00000 0.00157 0.00122 -2.69513 D48 -2.95331 0.00047 0.00000 -0.00466 -0.00440 -2.95771 D49 0.02883 -0.00004 0.00000 -0.01127 -0.01139 0.01744 D50 1.14096 -0.00117 0.00000 -0.00418 -0.00538 1.13558 D51 -1.02229 -0.00076 0.00000 -0.01026 -0.01100 -1.03329 D52 -3.03177 -0.00093 0.00000 -0.00801 -0.00876 -3.04052 D53 -0.59710 0.00019 0.00000 0.00843 0.00823 -0.58887 D54 -2.76036 0.00061 0.00000 0.00235 0.00262 -2.75774 D55 1.51335 0.00043 0.00000 0.00460 0.00486 1.51821 D56 2.94197 -0.00074 0.00000 0.02232 0.02178 2.96375 D57 0.77871 -0.00032 0.00000 0.01624 0.01617 0.79488 D58 -1.23076 -0.00050 0.00000 0.01849 0.01841 -1.21235 D59 1.20158 -0.00164 0.00000 -0.02574 -0.02663 1.17496 D60 -1.76895 -0.00167 0.00000 -0.01683 -0.01742 -1.78637 D61 -0.61483 0.00212 0.00000 0.01467 0.01446 -0.60037 D62 2.69783 0.00208 0.00000 0.02357 0.02366 2.72149 D63 2.92954 0.00062 0.00000 0.02066 0.02045 2.94999 D64 -0.04099 0.00058 0.00000 0.02957 0.02966 -0.01133 D65 -1.17951 0.00124 0.00000 0.02481 0.02548 -1.15403 D66 2.98216 0.00155 0.00000 0.04270 0.04314 3.02529 D67 0.56653 -0.00038 0.00000 0.00752 0.00766 0.57419 D68 -1.55498 -0.00007 0.00000 0.02541 0.02531 -1.52966 D69 -2.96638 0.00088 0.00000 0.00990 0.01009 -2.95629 D70 1.19529 0.00119 0.00000 0.02779 0.02774 1.22303 D71 0.00874 0.00024 0.00000 -0.01174 -0.01160 -0.00287 D72 2.98185 0.00011 0.00000 -0.02353 -0.02384 2.95801 D73 -2.97053 0.00024 0.00000 -0.00931 -0.00894 -2.97948 D74 0.00259 0.00011 0.00000 -0.02111 -0.02119 -0.01860 D75 0.02465 0.00021 0.00000 -0.01605 -0.01615 0.00849 D76 2.11957 0.00084 0.00000 -0.01963 -0.01960 2.09997 D77 -2.12103 -0.00057 0.00000 -0.05105 -0.05094 -2.17197 D78 2.19343 -0.00014 0.00000 -0.01092 -0.01118 2.18225 D79 -1.99483 0.00048 0.00000 -0.01449 -0.01463 -2.00946 D80 0.04776 -0.00092 0.00000 -0.04591 -0.04597 0.00179 D81 -2.06164 -0.00026 0.00000 -0.01696 -0.01718 -2.07882 D82 0.03329 0.00036 0.00000 -0.02053 -0.02063 0.01266 D83 2.07587 -0.00104 0.00000 -0.05195 -0.05197 2.02390 Item Value Threshold Converged? Maximum Force 0.016848 0.000450 NO RMS Force 0.002220 0.000300 NO Maximum Displacement 0.208892 0.001800 NO RMS Displacement 0.056977 0.001200 NO Predicted change in Energy=-2.142683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.873252 0.130929 -0.023327 2 6 0 0.299687 2.382943 -0.438818 3 6 0 -0.884757 1.638540 -0.475534 4 1 0 0.514346 3.311050 -0.972481 5 1 0 -1.787453 1.901529 -1.032347 6 6 0 -0.514081 0.212855 -0.257361 7 8 0 -1.125818 -0.843079 -0.250002 8 6 0 1.410954 1.424926 -0.179813 9 8 0 2.625083 1.517095 -0.098698 10 6 0 -1.895697 1.938706 1.407243 11 6 0 0.311320 3.521758 1.412421 12 6 0 -2.064402 3.315775 1.152655 13 6 0 -0.926589 4.123591 1.154875 14 1 0 -3.028497 3.716300 0.807154 15 1 0 -0.976157 5.161652 0.795993 16 6 0 -0.854206 1.495649 2.370792 17 6 0 0.386160 2.372062 2.375228 18 1 0 -0.568139 0.425489 2.177389 19 1 0 -1.321855 1.510899 3.396410 20 1 0 0.525128 2.799363 3.404525 21 1 0 1.305382 1.746869 2.181797 22 1 0 1.251303 4.072942 1.250057 23 1 0 -2.731612 1.238001 1.245829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360757 0.000000 3 C 2.359656 1.399425 0.000000 4 H 3.338095 1.091906 2.236456 0.000000 5 H 3.351491 2.222654 1.092732 2.699742 0.000000 6 C 1.409317 2.324742 1.489154 3.341837 2.252488 7 O 2.235252 3.531987 2.503479 4.524257 2.929624 8 C 1.409978 1.489897 2.324515 2.233762 3.344214 9 O 2.235184 2.504563 3.532100 2.904648 4.526584 10 C 3.603008 2.902585 2.157996 3.654411 2.442273 11 C 3.724898 2.173505 2.922582 2.402785 3.606505 12 C 4.489542 2.998647 2.618335 3.341582 2.617447 13 C 4.535299 2.659599 2.972450 2.694839 3.234592 14 H 5.363602 3.795669 3.249307 3.985356 2.866592 15 H 5.422156 3.297539 3.746659 2.962065 3.824844 16 C 3.252442 3.164280 2.850074 4.043030 3.552048 17 C 3.318584 2.815395 3.206263 3.479265 4.069098 18 H 2.647173 3.380722 2.934236 4.406803 3.737355 19 H 4.291551 4.254272 3.898628 5.069457 4.470264 20 H 4.357970 3.872404 4.288373 4.406827 5.083303 21 H 2.767773 2.878130 3.445265 3.608583 4.463212 22 H 4.159794 2.571763 3.669704 2.462369 4.377035 23 H 3.978870 3.652082 2.556246 4.444623 2.553780 6 7 8 9 10 6 C 0.000000 7 O 1.220357 0.000000 8 C 2.276156 3.403525 0.000000 9 O 3.403023 4.434250 1.220322 0.000000 10 C 2.767370 3.328288 3.703600 4.783625 0.000000 11 C 3.797144 4.886801 2.853263 3.414038 2.716065 12 C 3.744297 4.488258 4.174791 5.176138 1.410531 13 C 4.178329 5.165383 3.811599 4.580353 2.403453 14 H 4.441803 5.052297 5.092467 6.133517 2.191617 15 H 5.080715 6.096991 4.540222 5.201173 3.406841 16 C 2.944221 3.523065 3.411969 4.266649 1.486415 17 C 3.521808 4.417583 2.911271 3.444423 2.516280 18 H 2.444615 2.795085 3.236059 4.070484 2.155310 19 H 3.960740 4.344648 4.501667 5.272014 2.114025 20 H 4.602107 5.417432 3.939701 4.280957 3.254268 21 H 3.407805 4.304905 2.385790 2.644818 3.299036 22 H 4.504349 5.662873 3.013636 3.199806 3.805690 23 H 2.868440 3.024397 4.385002 5.529902 1.102631 11 12 13 14 15 11 C 0.000000 12 C 2.398742 0.000000 13 C 1.400340 1.395418 0.000000 14 H 3.399790 1.099668 2.169058 0.000000 15 H 2.174128 2.172268 1.099465 2.510232 0.000000 16 C 2.526271 2.502257 2.896510 3.479051 3.991797 17 C 1.501466 2.896642 2.506078 3.990704 3.483060 18 H 3.308399 3.412131 3.853567 4.331321 4.950351 19 H 3.262979 2.973784 3.465094 3.805348 4.495517 20 H 2.129800 3.470341 2.986970 4.496150 3.826056 21 H 2.174932 3.856947 3.418343 4.954877 4.334353 22 H 1.101696 3.402453 2.180559 4.317412 2.520525 23 H 3.808246 2.184261 3.404851 2.534275 4.321923 16 17 18 19 20 16 C 0.000000 17 C 1.518758 0.000000 18 H 1.124492 2.176918 0.000000 19 H 1.127307 2.168347 1.797836 0.000000 20 H 2.161211 1.123099 2.887277 2.252010 0.000000 21 H 2.182349 1.128384 2.292628 2.904021 1.792095 22 H 3.511645 2.215282 4.180218 4.218061 2.605968 23 H 2.203764 3.504588 2.491704 2.585901 4.207632 21 22 23 21 H 0.000000 22 H 2.506328 0.000000 23 H 4.175200 4.888815 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 8 0 -2.038609 -0.032371 0.314422 2 6 0 -0.275534 -0.684991 -1.113452 3 6 0 -0.299975 0.714106 -1.095507 4 1 0 0.071206 -1.330074 -1.923327 5 1 0 0.056956 1.369468 -1.893732 6 6 0 -1.440673 1.122089 -0.229517 7 8 0 -1.945050 2.188791 0.081965 8 6 0 -1.390906 -1.153479 -0.243823 9 8 0 -1.849133 -2.244338 0.054905 10 6 0 1.278329 1.371514 0.221200 11 6 0 1.441371 -1.334274 0.050504 12 6 0 2.271409 0.816378 -0.612594 13 6 0 2.349009 -0.574289 -0.697537 14 1 0 2.859194 1.447541 -1.294804 15 1 0 2.983239 -1.054402 -1.456528 16 6 0 0.912153 0.677667 1.483706 17 6 0 0.994530 -0.836238 1.394637 18 1 0 -0.115082 0.987693 1.820090 19 1 0 1.621934 1.040717 2.280717 20 1 0 1.732867 -1.205116 2.156305 21 1 0 0.006466 -1.297693 1.684531 22 1 0 1.341327 -2.418651 -0.116380 23 1 0 1.065954 2.452961 0.187075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197160 0.8837703 0.6780271 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 470.8041972263 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) = -0.493889421136E-01 A.U. after 16 cycles Convg = 0.3253D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000423028 -0.000530590 -0.001899961 2 6 0.012902495 0.008078251 0.002040940 3 6 -0.010583900 -0.006290933 0.001614133 4 1 -0.001687367 0.000861177 -0.001185313 5 1 -0.000455438 -0.000645907 -0.000093909 6 6 -0.000414066 -0.000709740 -0.000001947 7 8 -0.000182901 -0.000083416 0.000833202 8 6 -0.000007640 -0.000194888 -0.000384863 9 8 0.000251025 -0.000008948 0.000867016 10 6 -0.003932151 0.015446828 -0.005403563 11 6 -0.004283851 -0.007717826 0.004099847 12 6 0.003779608 -0.011602157 0.003222414 13 6 0.004567402 -0.004514985 0.000097104 14 1 0.000318456 -0.001403409 0.000271395 15 1 -0.000371686 0.000063305 0.000645161 16 6 -0.000213691 -0.001254021 0.000906681 17 6 0.002596549 0.005788372 -0.004557148 18 1 -0.000060094 0.000106023 -0.000808190 19 1 0.000103888 0.000157096 -0.000147399 20 1 0.000104763 0.001907016 0.001247756 21 1 -0.002441989 0.002137267 -0.000906345 22 1 -0.000657815 -0.000160427 -0.000010026 23 1 0.000245376 0.000571912 -0.000446986 ------------------------------------------------------------------- Cartesian Forces: Max 0.015446828 RMS 0.003929114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014209279 RMS 0.001850498 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 22 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06843 -0.00425 0.00165 0.00472 0.01020 Eigenvalues --- 0.01069 0.01413 0.01555 0.01971 0.02128 Eigenvalues --- 0.02325 0.02602 0.02660 0.02908 0.03158 Eigenvalues --- 0.03177 0.03222 0.03603 0.03822 0.04001 Eigenvalues --- 0.04315 0.04428 0.04563 0.04800 0.06238 Eigenvalues --- 0.06772 0.07014 0.07513 0.07946 0.08166 Eigenvalues --- 0.08685 0.09957 0.10228 0.10850 0.11962 Eigenvalues --- 0.12309 0.14161 0.15344 0.16462 0.20174 Eigenvalues --- 0.25948 0.26099 0.28526 0.28894 0.29367 Eigenvalues --- 0.31394 0.32376 0.33020 0.33395 0.33838 Eigenvalues --- 0.35133 0.35690 0.36119 0.36484 0.38933 Eigenvalues --- 0.41283 0.44989 0.46785 0.48989 0.51253 Eigenvalues --- 0.81949 1.10704 1.11518 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D61 D62 1 0.59509 0.57963 -0.13603 0.13022 0.13017 D68 D67 D6 D53 D8 1 -0.12686 -0.12084 0.11848 0.11503 -0.11459 RFO step: Lambda0=5.242662817D-05 Lambda=-4.25621510D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08090772 RMS(Int)= 0.00315763 Iteration 2 RMS(Cart)= 0.00398514 RMS(Int)= 0.00092188 Iteration 3 RMS(Cart)= 0.00001143 RMS(Int)= 0.00092182 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66322 0.00159 0.00000 0.00246 0.00245 2.66567 R2 2.66447 0.00159 0.00000 -0.00233 -0.00225 2.66223 R3 2.64453 0.00955 0.00000 -0.00740 -0.00776 2.63677 R4 2.06340 0.00098 0.00000 0.00277 0.00277 2.06617 R5 2.81550 0.00000 0.00000 0.00035 0.00042 2.81591 R6 4.10733 -0.00158 0.00000 -0.04962 -0.04975 4.05757 R7 2.06496 0.00027 0.00000 0.00154 0.00154 2.06650 R8 2.81409 0.00034 0.00000 -0.00171 -0.00179 2.81230 R9 4.07802 -0.00185 0.00000 0.04058 0.04052 4.11854 R10 2.30614 0.00017 0.00000 -0.00014 -0.00014 2.30601 R11 2.30607 0.00031 0.00000 -0.00020 -0.00020 2.30587 R12 2.66552 -0.01421 0.00000 -0.00395 -0.00388 2.66163 R13 2.80892 0.00081 0.00000 0.00051 0.00061 2.80953 R14 2.08367 -0.00048 0.00000 -0.00092 -0.00092 2.08275 R15 2.64626 -0.00541 0.00000 0.00103 0.00093 2.64719 R16 2.83736 -0.00988 0.00000 -0.00321 -0.00303 2.83433 R17 2.08190 -0.00064 0.00000 0.00002 0.00002 2.08192 R18 2.63696 -0.00005 0.00000 0.00409 0.00405 2.64100 R19 2.07807 -0.00088 0.00000 -0.00023 -0.00023 2.07785 R20 2.07769 -0.00013 0.00000 -0.00178 -0.00178 2.07591 R21 2.87004 0.00125 0.00000 0.00331 0.00367 2.87370 R22 2.12498 0.00002 0.00000 -0.00057 -0.00057 2.12442 R23 2.13030 -0.00018 0.00000 -0.00171 -0.00171 2.12859 R24 2.12235 0.00188 0.00000 -0.00043 -0.00043 2.12192 R25 2.13234 -0.00302 0.00000 -0.00286 -0.00286 2.12948 A1 1.87929 0.00223 0.00000 0.00325 0.00110 1.88040 A2 2.22145 -0.00081 0.00000 -0.02707 -0.02674 2.19470 A3 1.86901 -0.00047 0.00000 0.00311 0.00300 1.87200 A4 1.88135 -0.00163 0.00000 0.00851 0.00488 1.88623 A5 2.07703 0.00112 0.00000 0.01677 0.01675 2.09378 A6 1.54066 0.00109 0.00000 0.03020 0.03197 1.57263 A7 1.75671 0.00101 0.00000 -0.02818 -0.02639 1.73032 A8 2.19510 0.00075 0.00000 -0.00030 -0.00015 2.19496 A9 1.86998 -0.00086 0.00000 0.00190 0.00077 1.87075 A10 1.87509 -0.00140 0.00000 0.00218 -0.00242 1.87267 A11 2.10679 0.00015 0.00000 -0.01478 -0.01400 2.09279 A12 1.59490 -0.00064 0.00000 -0.04870 -0.04703 1.54787 A13 1.69305 0.00221 0.00000 0.08320 0.08510 1.77816 A14 1.90183 -0.00037 0.00000 0.00091 -0.00074 1.90109 A15 2.02880 0.00013 0.00000 -0.00287 -0.00224 2.02656 A16 2.35251 0.00024 0.00000 0.00223 0.00289 2.35540 A17 1.90178 -0.00046 0.00000 -0.00046 -0.00200 1.89978 A18 2.02791 0.00004 0.00000 0.00183 0.00225 2.03016 A19 2.35332 0.00043 0.00000 -0.00068 -0.00024 2.35309 A20 1.60516 0.00071 0.00000 0.01575 0.01521 1.62037 A21 1.76794 0.00064 0.00000 -0.04365 -0.04472 1.72322 A22 1.71028 -0.00114 0.00000 -0.00992 -0.00841 1.70187 A23 2.08496 -0.00130 0.00000 0.01256 0.01283 2.09779 A24 2.09823 0.00063 0.00000 -0.00660 -0.00693 2.09130 A25 2.02268 0.00058 0.00000 0.00923 0.00867 2.03135 A26 1.63464 -0.00100 0.00000 -0.01582 -0.01652 1.61813 A27 1.71655 0.00280 0.00000 0.04806 0.04660 1.76314 A28 1.71245 -0.00111 0.00000 -0.00252 -0.00091 1.71154 A29 2.08413 -0.00071 0.00000 -0.00519 -0.00494 2.07919 A30 2.10845 0.00082 0.00000 -0.00273 -0.00295 2.10550 A31 2.02091 -0.00035 0.00000 -0.00334 -0.00362 2.01729 A32 2.05710 0.00135 0.00000 0.00581 0.00558 2.06268 A33 2.11431 -0.00192 0.00000 -0.00260 -0.00251 2.11180 A34 2.09962 0.00063 0.00000 -0.00202 -0.00200 2.09762 A35 2.06270 0.00105 0.00000 -0.00946 -0.00993 2.05277 A36 2.10095 -0.00014 0.00000 0.00851 0.00874 2.10969 A37 2.10516 -0.00078 0.00000 0.00330 0.00336 2.10852 A38 1.98464 -0.00044 0.00000 -0.00805 -0.00873 1.97590 A39 1.92882 -0.00008 0.00000 -0.00750 -0.00720 1.92162 A40 1.87032 0.00004 0.00000 0.00356 0.00373 1.87405 A41 1.91975 0.00058 0.00000 0.00719 0.00669 1.92644 A42 1.90534 -0.00025 0.00000 0.00431 0.00517 1.91051 A43 1.84927 0.00018 0.00000 0.00119 0.00106 1.85033 A44 1.98153 -0.00003 0.00000 0.00506 0.00467 1.98620 A45 1.87814 -0.00033 0.00000 -0.01549 -0.01549 1.86265 A46 1.89999 0.00010 0.00000 0.00505 0.00582 1.90581 A47 1.92313 0.00050 0.00000 -0.00190 -0.00183 1.92129 A48 1.84119 0.00075 0.00000 0.02243 0.02190 1.86309 A49 3.90466 0.00047 0.00000 0.00316 0.00284 3.90750 A50 2.18046 -0.00086 0.00000 -0.01588 -0.01615 2.16431 D1 -0.07326 0.00081 0.00000 0.11050 0.11123 0.03797 D2 3.05890 0.00079 0.00000 0.13509 0.13608 -3.08820 D3 0.06544 -0.00076 0.00000 -0.09697 -0.09767 -0.03223 D4 -3.05886 -0.00084 0.00000 -0.13031 -0.13138 3.09294 D5 -0.03205 0.00011 0.00000 0.04532 0.04550 0.01345 D6 2.61650 0.00016 0.00000 0.01406 0.01475 2.63125 D7 -1.86317 0.00174 0.00000 0.10875 0.10988 -1.75328 D8 -2.66112 0.00007 0.00000 0.05307 0.05254 -2.60859 D9 -0.01257 0.00011 0.00000 0.02181 0.02179 0.00921 D10 1.79095 0.00170 0.00000 0.11650 0.11692 1.90787 D11 1.74474 -0.00019 0.00000 0.08003 0.07907 1.82381 D12 -1.88990 -0.00014 0.00000 0.04877 0.04832 -1.84158 D13 -0.08637 0.00144 0.00000 0.14346 0.14345 0.05708 D14 -0.03215 0.00045 0.00000 0.04551 0.04604 0.01389 D15 3.08756 0.00055 0.00000 0.08773 0.08867 -3.10695 D16 -2.71129 0.00103 0.00000 0.06729 0.06737 -2.64392 D17 0.40842 0.00112 0.00000 0.10951 0.11000 0.51843 D18 1.93181 -0.00107 0.00000 0.04430 0.04161 1.97342 D19 -1.23166 -0.00098 0.00000 0.08652 0.08424 -1.14742 D20 -0.96136 0.00088 0.00000 -0.13053 -0.13081 -1.09217 D21 1.14084 0.00039 0.00000 -0.13141 -0.13202 1.00882 D22 -3.08778 0.00043 0.00000 -0.12404 -0.12434 3.07106 D23 1.28681 0.00008 0.00000 -0.14600 -0.14564 1.14117 D24 -2.89417 -0.00041 0.00000 -0.14689 -0.14685 -3.04102 D25 -0.83961 -0.00038 0.00000 -0.13951 -0.13916 -0.97877 D26 -2.91585 0.00151 0.00000 -0.12489 -0.12461 -3.04046 D27 -0.81364 0.00102 0.00000 -0.12578 -0.12582 -0.93947 D28 1.24091 0.00105 0.00000 -0.11840 -0.11814 1.12278 D29 0.05345 -0.00066 0.00000 -0.08254 -0.08288 -0.02944 D30 -3.07622 -0.00063 0.00000 -0.11358 -0.11437 3.09259 D31 2.73200 -0.00039 0.00000 -0.10730 -0.10712 2.62489 D32 -0.39767 -0.00037 0.00000 -0.13835 -0.13861 -0.53627 D33 -1.87898 0.00022 0.00000 -0.11665 -0.11439 -1.99337 D34 1.27453 0.00025 0.00000 -0.14770 -0.14588 1.12866 D35 1.11040 -0.00079 0.00000 -0.12528 -0.12489 0.98551 D36 -0.99405 0.00028 0.00000 -0.13532 -0.13468 -1.12873 D37 -3.06287 -0.00016 0.00000 -0.13032 -0.13025 3.09006 D38 -1.12969 -0.00095 0.00000 -0.10513 -0.10551 -1.23520 D39 3.04905 0.00012 0.00000 -0.11517 -0.11530 2.93375 D40 0.98022 -0.00031 0.00000 -0.11018 -0.11087 0.86936 D41 3.03860 -0.00122 0.00000 -0.09099 -0.09060 2.94800 D42 0.93415 -0.00015 0.00000 -0.10103 -0.10039 0.83376 D43 -1.13467 -0.00059 0.00000 -0.09603 -0.09596 -1.23063 D44 -1.20489 -0.00126 0.00000 0.01095 0.01268 -1.19221 D45 1.77026 -0.00079 0.00000 0.01887 0.01994 1.79020 D46 0.61290 -0.00033 0.00000 -0.02824 -0.02811 0.58480 D47 -2.69513 0.00014 0.00000 -0.02032 -0.02085 -2.71598 D48 -2.95771 -0.00045 0.00000 0.01403 0.01446 -2.94325 D49 0.01744 0.00003 0.00000 0.02195 0.02172 0.03916 D50 1.13558 0.00114 0.00000 0.03237 0.03040 1.16598 D51 -1.03329 0.00077 0.00000 0.03479 0.03365 -0.99963 D52 -3.04052 0.00058 0.00000 0.03526 0.03405 -3.00648 D53 -0.58887 0.00029 0.00000 0.03639 0.03613 -0.55274 D54 -2.75774 -0.00008 0.00000 0.03881 0.03938 -2.71836 D55 1.51821 -0.00027 0.00000 0.03928 0.03977 1.55798 D56 2.96375 0.00036 0.00000 -0.00026 -0.00124 2.96251 D57 0.79488 -0.00001 0.00000 0.00216 0.00201 0.79690 D58 -1.21235 -0.00020 0.00000 0.00263 0.00240 -1.20995 D59 1.17496 0.00189 0.00000 0.01661 0.01455 1.18951 D60 -1.78637 0.00118 0.00000 0.00174 0.00023 -1.78614 D61 -0.60037 -0.00064 0.00000 -0.02899 -0.02893 -0.62930 D62 2.72149 -0.00136 0.00000 -0.04386 -0.04325 2.67824 D63 2.94999 0.00012 0.00000 0.00329 0.00277 2.95276 D64 -0.01133 -0.00060 0.00000 -0.01159 -0.01155 -0.02289 D65 -1.15403 -0.00072 0.00000 0.02846 0.03054 -1.12349 D66 3.02529 -0.00059 0.00000 0.02969 0.03106 3.05636 D67 0.57419 -0.00040 0.00000 0.03724 0.03756 0.61176 D68 -1.52966 -0.00027 0.00000 0.03846 0.03808 -1.49158 D69 -2.95629 -0.00085 0.00000 0.00670 0.00759 -2.94870 D70 1.22303 -0.00072 0.00000 0.00792 0.00811 1.23115 D71 -0.00287 -0.00042 0.00000 0.02709 0.02690 0.02404 D72 2.95801 0.00036 0.00000 0.04255 0.04179 2.99980 D73 -2.97948 -0.00063 0.00000 0.01931 0.01976 -2.95971 D74 -0.01860 0.00015 0.00000 0.03477 0.03465 0.01605 D75 0.00849 -0.00053 0.00000 -0.03828 -0.03820 -0.02971 D76 2.09997 -0.00090 0.00000 -0.05112 -0.05077 2.04921 D77 -2.17197 0.00034 0.00000 -0.02239 -0.02205 -2.19402 D78 2.18225 -0.00051 0.00000 -0.04854 -0.04897 2.13327 D79 -2.00946 -0.00088 0.00000 -0.06139 -0.06154 -2.07099 D80 0.00179 0.00036 0.00000 -0.03266 -0.03282 -0.03104 D81 -2.07882 -0.00011 0.00000 -0.04060 -0.04087 -2.11969 D82 0.01266 -0.00048 0.00000 -0.05344 -0.05343 -0.04077 D83 2.02390 0.00075 0.00000 -0.02471 -0.02472 1.99918 Item Value Threshold Converged? Maximum Force 0.014209 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.299604 0.001800 NO RMS Displacement 0.080879 0.001200 NO Predicted change in Energy=-2.151266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.988031 0.168966 -0.158627 2 6 0 0.256258 2.391634 -0.451604 3 6 0 -0.880347 1.582416 -0.437144 4 1 0 0.363847 3.332143 -0.998714 5 1 0 -1.809488 1.775795 -0.980412 6 6 0 -0.420825 0.182510 -0.227723 7 8 0 -0.975593 -0.895962 -0.092723 8 6 0 1.435770 1.500540 -0.264121 9 8 0 2.639634 1.675639 -0.169392 10 6 0 -1.941753 1.989189 1.422402 11 6 0 0.336894 3.460205 1.409047 12 6 0 -2.040652 3.366812 1.146399 13 6 0 -0.868243 4.127445 1.154563 14 1 0 -2.982069 3.805968 0.786006 15 1 0 -0.873482 5.172926 0.817381 16 6 0 -0.919602 1.489870 2.379627 17 6 0 0.350421 2.326197 2.390590 18 1 0 -0.677959 0.414048 2.160483 19 1 0 -1.385278 1.501118 3.405198 20 1 0 0.483933 2.781395 3.408338 21 1 0 1.247793 1.669415 2.208377 22 1 0 1.302768 3.967090 1.254425 23 1 0 -2.806706 1.330485 1.241612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358300 0.000000 3 C 2.359290 1.395318 0.000000 4 H 3.331823 1.093373 2.219217 0.000000 5 H 3.329166 2.219506 1.093545 2.673190 0.000000 6 C 1.410614 2.321377 1.488205 3.336214 2.243543 7 O 2.234779 3.529099 2.504008 4.526787 2.936267 8 C 1.408790 1.490116 2.324013 2.245755 3.334748 9 O 2.235614 2.504550 3.531380 2.934448 4.523546 10 C 3.794272 2.916352 2.179440 3.602932 2.415895 11 C 3.703219 2.147176 2.901066 2.411315 3.626804 12 C 4.593718 2.963171 2.652920 3.222473 2.666102 13 C 4.565061 2.618648 3.001808 2.605217 3.312751 14 H 5.466426 3.744167 3.295075 3.821635 2.935436 15 H 5.427471 3.259175 3.803372 2.866647 3.955840 16 C 3.438980 3.195574 2.818564 4.056403 3.487623 17 C 3.399809 2.844506 3.172393 3.535462 4.041263 18 H 2.865983 3.406847 2.855470 4.425061 3.605542 19 H 4.484203 4.285158 3.876229 5.080013 4.414632 20 H 4.449960 3.886245 4.252827 4.442955 5.052934 21 H 2.814522 2.929204 3.396370 3.719067 4.418898 22 H 4.064667 2.547111 3.648844 2.522174 4.413888 23 H 4.208305 3.657153 2.567596 4.367849 2.475911 6 7 8 9 10 6 C 0.000000 7 O 1.220286 0.000000 8 C 2.277163 3.404008 0.000000 9 O 3.405766 4.437215 1.220213 0.000000 10 C 2.881011 3.398995 3.806678 4.860167 0.000000 11 C 3.741181 4.791046 2.801304 3.313420 2.712249 12 C 3.827771 4.565197 4.190233 5.147470 1.408476 13 C 4.203975 5.177052 3.771176 4.479890 2.407550 14 H 4.551601 5.187125 5.092648 6.087251 2.188138 15 H 5.118729 6.137599 4.470874 5.054376 3.412248 16 C 2.959095 3.436254 3.540804 4.381800 1.486738 17 C 3.470703 4.278722 2.984490 3.495315 2.510981 18 H 2.413142 2.623289 3.395146 4.245745 2.150118 19 H 3.983342 4.260198 4.628414 5.385914 2.116449 20 H 4.560014 5.283048 4.004190 4.320867 3.233494 21 H 3.306018 4.101179 2.485377 2.755186 3.300487 22 H 4.414813 5.536697 2.899575 3.010849 3.803580 23 H 3.028073 3.176554 4.504970 5.636726 1.102143 11 12 13 14 15 11 C 0.000000 12 C 2.393832 0.000000 13 C 1.400831 1.397560 0.000000 14 H 3.394591 1.099549 2.169664 0.000000 15 H 2.179104 2.175451 1.098522 2.513105 0.000000 16 C 2.530421 2.510083 2.908646 3.486791 4.000955 17 C 1.499861 2.889312 2.501480 3.983705 3.475168 18 H 3.297523 3.406481 3.851935 4.324724 4.948644 19 H 3.284588 3.002082 3.497181 3.836958 4.521162 20 H 2.116499 3.439856 2.952919 4.465372 3.778234 21 H 2.162312 3.850042 3.410285 4.947700 4.325421 22 H 1.101704 3.398597 2.179214 4.313375 2.526086 23 H 3.800784 2.177735 3.404145 2.523162 4.322231 16 17 18 19 20 16 C 0.000000 17 C 1.520698 0.000000 18 H 1.124192 2.183307 0.000000 19 H 1.126400 2.173209 1.797593 0.000000 20 H 2.167071 1.122872 2.917443 2.265628 0.000000 21 H 2.181551 1.126871 2.299296 2.897200 1.805516 22 H 3.513065 2.211416 4.167532 4.234670 2.591467 23 H 2.209444 3.504147 2.493140 2.594355 4.198589 21 22 23 21 H 0.000000 22 H 2.488444 0.000000 23 H 4.181922 4.882583 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 8 0 -2.123711 0.008944 0.225538 2 6 0 -0.292505 -0.708678 -1.075724 3 6 0 -0.290316 0.686494 -1.095764 4 1 0 0.069802 -1.359570 -1.876060 5 1 0 0.063070 1.313262 -1.919244 6 6 0 -1.431165 1.140140 -0.254680 7 8 0 -1.860975 2.224830 0.102823 8 6 0 -1.443528 -1.136874 -0.231779 9 8 0 -1.884137 -2.212166 0.140419 10 6 0 1.423059 1.348688 0.077183 11 6 0 1.317281 -1.359252 0.187490 12 6 0 2.333150 0.614651 -0.708138 13 6 0 2.288563 -0.780512 -0.639553 14 1 0 2.956238 1.111282 -1.465849 15 1 0 2.883209 -1.396944 -1.327416 16 6 0 0.998700 0.835263 1.406357 17 6 0 0.960297 -0.683266 1.477911 18 1 0 -0.001632 1.265701 1.685404 19 1 0 1.729607 1.228531 2.167864 20 1 0 1.702434 -1.035677 2.243341 21 1 0 -0.054215 -1.028679 1.826182 22 1 0 1.117921 -2.441997 0.146603 23 1 0 1.302936 2.431296 -0.090893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214658 0.8755050 0.6722864 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 470.1204494488 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) = -0.493888443584E-01 A.U. after 16 cycles Convg = 0.4229D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000275867 -0.000065454 0.001538052 2 6 0.016028809 0.011930023 0.000749000 3 6 -0.017350875 -0.008585005 0.000563868 4 1 0.000481940 0.000331065 -0.000584458 5 1 -0.000428127 -0.000245554 0.000260103 6 6 -0.000039819 -0.000809739 0.001264628 7 8 0.000033859 -0.000528580 -0.001157289 8 6 0.000344004 0.000011094 0.001426924 9 8 0.000371502 -0.000246388 -0.000985397 10 6 -0.000514935 0.012963020 -0.007894462 11 6 -0.003856920 -0.003943264 0.003246350 12 6 0.004480282 -0.009474184 0.004179469 13 6 -0.000640689 -0.006726971 0.001148192 14 1 0.000124113 -0.001207404 0.000519811 15 1 -0.000052359 -0.000031642 -0.000481846 16 6 -0.000825782 0.001243000 0.000041612 17 6 0.002107353 0.003378307 -0.005970844 18 1 0.000390424 0.000048611 0.000059413 19 1 0.000471923 0.000365618 0.000233682 20 1 0.000609376 0.000191666 0.001691077 21 1 -0.001768043 0.001296576 -0.000204243 22 1 -0.000024150 0.000030976 -0.000211251 23 1 0.000333982 0.000074228 0.000567608 ------------------------------------------------------------------- Cartesian Forces: Max 0.017350875 RMS 0.004334361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013935876 RMS 0.001920394 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06958 0.00057 0.00278 0.00713 0.01024 Eigenvalues --- 0.01062 0.01408 0.01551 0.01975 0.02073 Eigenvalues --- 0.02307 0.02586 0.02642 0.02852 0.03160 Eigenvalues --- 0.03178 0.03243 0.03582 0.03837 0.04013 Eigenvalues --- 0.04254 0.04442 0.04572 0.04789 0.06231 Eigenvalues --- 0.06773 0.07007 0.07527 0.07966 0.08077 Eigenvalues --- 0.08743 0.10062 0.10242 0.10878 0.11953 Eigenvalues --- 0.12341 0.14193 0.15343 0.16464 0.20640 Eigenvalues --- 0.25986 0.26115 0.28780 0.28892 0.29412 Eigenvalues --- 0.31411 0.32403 0.33207 0.33801 0.33871 Eigenvalues --- 0.35185 0.35701 0.36182 0.36492 0.39213 Eigenvalues --- 0.41289 0.46284 0.46810 0.49187 0.51374 Eigenvalues --- 0.82046 1.10704 1.11525 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D68 D61 1 0.60020 0.57276 -0.13431 -0.13058 0.13023 D62 D67 D8 D6 D53 1 0.12872 -0.12139 -0.12051 0.11674 0.11608 RFO step: Lambda0=2.220390014D-04 Lambda=-2.65880841D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02412855 RMS(Int)= 0.00053438 Iteration 2 RMS(Cart)= 0.00064166 RMS(Int)= 0.00013541 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00013541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66567 0.00201 0.00000 -0.00234 -0.00253 2.66314 R2 2.66223 0.00228 0.00000 0.00032 0.00021 2.66243 R3 2.63677 0.01394 0.00000 0.05378 0.05404 2.69081 R4 2.06617 0.00062 0.00000 -0.00428 -0.00428 2.06190 R5 2.81591 0.00001 0.00000 -0.00466 -0.00454 2.81137 R6 4.05757 -0.00272 0.00000 0.04621 0.04623 4.10380 R7 2.06650 0.00019 0.00000 -0.00432 -0.00432 2.06218 R8 2.81230 0.00056 0.00000 0.00137 0.00137 2.81367 R9 4.11854 -0.00319 0.00000 -0.00344 -0.00342 4.11512 R10 2.30601 0.00032 0.00000 0.00065 0.00065 2.30665 R11 2.30587 0.00025 0.00000 0.00067 0.00067 2.30654 R12 2.66163 -0.01269 0.00000 -0.03698 -0.03697 2.62467 R13 2.80953 0.00008 0.00000 0.00494 0.00500 2.81453 R14 2.08275 -0.00040 0.00000 0.00026 0.00026 2.08301 R15 2.64719 -0.00320 0.00000 -0.01278 -0.01281 2.63438 R16 2.83433 -0.00732 0.00000 -0.01697 -0.01705 2.81728 R17 2.08192 0.00002 0.00000 0.00122 0.00122 2.08314 R18 2.64100 -0.00156 0.00000 0.00047 0.00045 2.64145 R19 2.07785 -0.00076 0.00000 0.00043 0.00043 2.07828 R20 2.07591 0.00012 0.00000 0.00263 0.00263 2.07853 R21 2.87370 -0.00042 0.00000 -0.00025 -0.00029 2.87342 R22 2.12442 0.00003 0.00000 -0.00043 -0.00043 2.12399 R23 2.12859 0.00002 0.00000 -0.00003 -0.00003 2.12856 R24 2.12192 0.00168 0.00000 0.00882 0.00882 2.13074 R25 2.12948 -0.00213 0.00000 -0.00476 -0.00476 2.12472 A1 1.88040 0.00328 0.00000 0.00672 0.00629 1.88669 A2 2.19470 -0.00024 0.00000 0.00692 0.00692 2.20162 A3 1.87200 -0.00068 0.00000 -0.00480 -0.00523 1.86678 A4 1.88623 -0.00189 0.00000 -0.01286 -0.01308 1.87315 A5 2.09378 0.00089 0.00000 0.01247 0.01248 2.10625 A6 1.57263 0.00130 0.00000 0.01511 0.01524 1.58787 A7 1.73032 0.00074 0.00000 -0.03293 -0.03313 1.69719 A8 2.19496 0.00073 0.00000 0.00875 0.00875 2.20371 A9 1.87075 -0.00136 0.00000 -0.01150 -0.01152 1.85923 A10 1.87267 -0.00186 0.00000 -0.00231 -0.00237 1.87030 A11 2.09279 0.00066 0.00000 0.00688 0.00690 2.09969 A12 1.54787 0.00033 0.00000 0.00865 0.00869 1.55656 A13 1.77816 0.00173 0.00000 -0.01461 -0.01487 1.76328 A14 1.90109 -0.00049 0.00000 0.00691 0.00668 1.90777 A15 2.02656 0.00006 0.00000 -0.00394 -0.00392 2.02265 A16 2.35540 0.00044 0.00000 -0.00265 -0.00263 2.35277 A17 1.89978 -0.00075 0.00000 0.00453 0.00448 1.90426 A18 2.03016 0.00015 0.00000 -0.00426 -0.00430 2.02586 A19 2.35309 0.00060 0.00000 0.00002 -0.00002 2.35306 A20 1.62037 0.00139 0.00000 0.01111 0.01122 1.63159 A21 1.72322 0.00027 0.00000 0.00172 0.00168 1.72490 A22 1.70187 -0.00102 0.00000 0.00310 0.00301 1.70488 A23 2.09779 -0.00162 0.00000 -0.00900 -0.00909 2.08869 A24 2.09130 0.00102 0.00000 0.01066 0.01056 2.10185 A25 2.03135 0.00034 0.00000 -0.00755 -0.00750 2.02385 A26 1.61813 -0.00056 0.00000 -0.01783 -0.01763 1.60050 A27 1.76314 0.00200 0.00000 -0.01426 -0.01420 1.74894 A28 1.71154 -0.00134 0.00000 -0.00842 -0.00843 1.70310 A29 2.07919 -0.00147 0.00000 0.00848 0.00792 2.08711 A30 2.10550 0.00184 0.00000 0.01282 0.01258 2.11808 A31 2.01729 -0.00037 0.00000 -0.00375 -0.00395 2.01333 A32 2.06268 0.00153 0.00000 0.00390 0.00380 2.06647 A33 2.11180 -0.00193 0.00000 -0.00492 -0.00490 2.10690 A34 2.09762 0.00047 0.00000 -0.00054 -0.00051 2.09711 A35 2.05277 0.00134 0.00000 0.01062 0.01046 2.06323 A36 2.10969 -0.00053 0.00000 -0.00376 -0.00371 2.10598 A37 2.10852 -0.00071 0.00000 -0.00854 -0.00847 2.10005 A38 1.97590 0.00064 0.00000 0.00448 0.00412 1.98002 A39 1.92162 -0.00014 0.00000 0.00530 0.00540 1.92702 A40 1.87405 0.00028 0.00000 0.00483 0.00498 1.87903 A41 1.92644 -0.00002 0.00000 -0.00710 -0.00699 1.91944 A42 1.91051 -0.00101 0.00000 -0.00844 -0.00837 1.90214 A43 1.85033 0.00022 0.00000 0.00089 0.00077 1.85109 A44 1.98620 -0.00023 0.00000 0.00230 0.00188 1.98809 A45 1.86265 0.00057 0.00000 0.01183 0.01192 1.87456 A46 1.90581 -0.00076 0.00000 -0.01131 -0.01124 1.89457 A47 1.92129 0.00017 0.00000 0.00026 0.00042 1.92171 A48 1.86309 0.00038 0.00000 -0.01744 -0.01765 1.84543 A49 3.90750 -0.00006 0.00000 0.00256 0.00230 3.90980 A50 2.16431 -0.00015 0.00000 0.01901 0.01902 2.18333 D1 0.03797 0.00002 0.00000 -0.04535 -0.04555 -0.00758 D2 -3.08820 0.00007 0.00000 -0.06282 -0.06308 3.13190 D3 -0.03223 -0.00002 0.00000 0.04263 0.04273 0.01050 D4 3.09294 -0.00003 0.00000 0.05729 0.05745 -3.13280 D5 0.01345 0.00001 0.00000 0.01797 0.01798 0.03142 D6 2.63125 0.00015 0.00000 0.02696 0.02701 2.65826 D7 -1.75328 0.00072 0.00000 0.00441 0.00433 -1.74895 D8 -2.60859 -0.00018 0.00000 -0.01357 -0.01360 -2.62219 D9 0.00921 -0.00003 0.00000 -0.00458 -0.00456 0.00465 D10 1.90787 0.00053 0.00000 -0.02714 -0.02724 1.88062 D11 1.82381 0.00006 0.00000 0.03111 0.03106 1.85487 D12 -1.84158 0.00021 0.00000 0.04010 0.04010 -1.80148 D13 0.05708 0.00078 0.00000 0.01754 0.01742 0.07450 D14 0.01389 -0.00001 0.00000 -0.02348 -0.02337 -0.00948 D15 -3.10695 0.00002 0.00000 -0.04196 -0.04196 3.13427 D16 -2.64392 0.00018 0.00000 -0.05130 -0.05130 -2.69523 D17 0.51843 0.00021 0.00000 -0.06977 -0.06989 0.44853 D18 1.97342 -0.00198 0.00000 -0.05217 -0.05180 1.92162 D19 -1.14742 -0.00194 0.00000 -0.07064 -0.07039 -1.21781 D20 -1.09217 0.00200 0.00000 -0.00705 -0.00690 -1.09907 D21 1.00882 0.00069 0.00000 -0.00522 -0.00518 1.00364 D22 3.07106 0.00043 0.00000 -0.01545 -0.01534 3.05572 D23 1.14117 0.00179 0.00000 0.00341 0.00345 1.14462 D24 -3.04102 0.00048 0.00000 0.00524 0.00517 -3.03585 D25 -0.97877 0.00022 0.00000 -0.00499 -0.00499 -0.98377 D26 -3.04046 0.00301 0.00000 0.01576 0.01555 -3.02491 D27 -0.93947 0.00169 0.00000 0.01758 0.01727 -0.92220 D28 1.12278 0.00143 0.00000 0.00735 0.00711 1.12988 D29 -0.02944 0.00008 0.00000 0.03114 0.03105 0.00162 D30 3.09259 0.00001 0.00000 0.05332 0.05330 -3.13730 D31 2.62489 0.00029 0.00000 0.04063 0.04057 2.66546 D32 -0.53627 0.00022 0.00000 0.06281 0.06282 -0.47346 D33 -1.99337 0.00189 0.00000 0.04396 0.04370 -1.94967 D34 1.12866 0.00182 0.00000 0.06614 0.06594 1.19460 D35 0.98551 -0.00052 0.00000 -0.01666 -0.01668 0.96883 D36 -1.12873 0.00081 0.00000 -0.01004 -0.01002 -1.13875 D37 3.09006 0.00064 0.00000 -0.00337 -0.00337 3.08670 D38 -1.23520 -0.00103 0.00000 -0.02876 -0.02880 -1.26400 D39 2.93375 0.00029 0.00000 -0.02214 -0.02214 2.91161 D40 0.86936 0.00012 0.00000 -0.01547 -0.01549 0.85387 D41 2.94800 -0.00195 0.00000 -0.03641 -0.03636 2.91163 D42 0.83376 -0.00063 0.00000 -0.02979 -0.02971 0.80406 D43 -1.23063 -0.00080 0.00000 -0.02311 -0.02305 -1.25368 D44 -1.19221 -0.00117 0.00000 0.00355 0.00356 -1.18865 D45 1.79020 -0.00059 0.00000 -0.00762 -0.00754 1.78266 D46 0.58480 -0.00029 0.00000 0.01073 0.01063 0.59543 D47 -2.71598 0.00028 0.00000 -0.00044 -0.00047 -2.71645 D48 -2.94325 -0.00097 0.00000 -0.00828 -0.00845 -2.95170 D49 0.03916 -0.00039 0.00000 -0.01945 -0.01955 0.01961 D50 1.16598 0.00141 0.00000 -0.01352 -0.01346 1.15252 D51 -0.99963 0.00108 0.00000 -0.01155 -0.01146 -1.01110 D52 -3.00648 0.00074 0.00000 -0.01799 -0.01796 -3.02444 D53 -0.55274 0.00000 0.00000 -0.02553 -0.02549 -0.57823 D54 -2.71836 -0.00034 0.00000 -0.02356 -0.02348 -2.74184 D55 1.55798 -0.00067 0.00000 -0.03000 -0.02998 1.52800 D56 2.96251 0.00048 0.00000 -0.01108 -0.01115 2.95137 D57 0.79690 0.00015 0.00000 -0.00910 -0.00914 0.78775 D58 -1.20995 -0.00018 0.00000 -0.01554 -0.01564 -1.22559 D59 1.18951 0.00191 0.00000 0.01988 0.02001 1.20953 D60 -1.78614 0.00130 0.00000 0.03194 0.03202 -1.75411 D61 -0.62930 0.00019 0.00000 0.04528 0.04548 -0.58383 D62 2.67824 -0.00041 0.00000 0.05735 0.05748 2.73572 D63 2.95276 0.00029 0.00000 0.00117 0.00109 2.95385 D64 -0.02289 -0.00031 0.00000 0.01324 0.01310 -0.00979 D65 -1.12349 -0.00148 0.00000 -0.03495 -0.03493 -1.15842 D66 3.05636 -0.00077 0.00000 -0.03034 -0.03024 3.02612 D67 0.61176 -0.00137 0.00000 -0.06206 -0.06204 0.54971 D68 -1.49158 -0.00067 0.00000 -0.05745 -0.05735 -1.54893 D69 -2.94870 -0.00090 0.00000 -0.01622 -0.01635 -2.96506 D70 1.23115 -0.00019 0.00000 -0.01161 -0.01166 1.21948 D71 0.02404 -0.00053 0.00000 -0.02363 -0.02367 0.00037 D72 2.99980 0.00010 0.00000 -0.03521 -0.03516 2.96464 D73 -2.95971 -0.00087 0.00000 -0.01214 -0.01221 -2.97192 D74 0.01605 -0.00025 0.00000 -0.02372 -0.02371 -0.00766 D75 -0.02971 0.00000 0.00000 0.04617 0.04626 0.01655 D76 2.04921 0.00003 0.00000 0.05475 0.05471 2.10391 D77 -2.19402 0.00015 0.00000 0.02716 0.02724 -2.16678 D78 2.13327 0.00027 0.00000 0.05099 0.05100 2.18428 D79 -2.07099 0.00030 0.00000 0.05957 0.05945 -2.01154 D80 -0.03104 0.00042 0.00000 0.03198 0.03199 0.00095 D81 -2.11969 -0.00008 0.00000 0.04299 0.04310 -2.07659 D82 -0.04077 -0.00004 0.00000 0.05157 0.05155 0.01078 D83 1.99918 0.00007 0.00000 0.02398 0.02409 2.02327 Item Value Threshold Converged? Maximum Force 0.013936 0.000450 NO RMS Force 0.001920 0.000300 NO Maximum Displacement 0.156539 0.001800 NO RMS Displacement 0.024196 0.001200 NO Predicted change in Energy=-1.358279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.986263 0.199650 -0.075790 2 6 0 0.259746 2.409862 -0.472716 3 6 0 -0.896934 1.579765 -0.449090 4 1 0 0.367648 3.347865 -1.019549 5 1 0 -1.825848 1.751367 -0.995460 6 6 0 -0.417573 0.192422 -0.199277 7 8 0 -0.956893 -0.896801 -0.086751 8 6 0 1.433661 1.524943 -0.244403 9 8 0 2.640005 1.696945 -0.174145 10 6 0 -1.949944 1.997876 1.410592 11 6 0 0.338254 3.463708 1.424456 12 6 0 -2.039740 3.359623 1.152397 13 6 0 -0.864589 4.116466 1.159023 14 1 0 -2.980024 3.802394 0.792771 15 1 0 -0.871242 5.155588 0.798488 16 6 0 -0.927750 1.495178 2.370110 17 6 0 0.356589 2.309136 2.367446 18 1 0 -0.697552 0.413980 2.166846 19 1 0 -1.380788 1.528880 3.400820 20 1 0 0.521513 2.722422 3.403465 21 1 0 1.237211 1.640967 2.161944 22 1 0 1.308417 3.964591 1.272540 23 1 0 -2.817078 1.339017 1.240268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360172 0.000000 3 C 2.364423 1.423913 0.000000 4 H 3.344341 1.091108 2.247391 0.000000 5 H 3.340896 2.248684 1.091260 2.713081 0.000000 6 C 1.409276 2.334645 1.488930 3.353540 2.246654 7 O 2.231184 3.544461 2.503650 4.543314 2.931489 8 C 1.408898 1.487711 2.340208 2.249507 3.352574 9 O 2.233032 2.502604 3.549544 2.933232 4.541075 10 C 3.750235 2.932459 2.177629 3.619294 2.421829 11 C 3.650305 2.171639 2.930035 2.446925 3.670346 12 C 4.544289 2.971645 2.653048 3.242376 2.691752 13 C 4.504649 2.615186 3.003652 2.618269 3.340585 14 H 5.428222 3.746561 3.289615 3.833798 2.955775 15 H 5.364327 3.230186 3.787297 2.847449 3.964623 16 C 3.365155 3.213792 2.820638 4.074345 3.492747 17 C 3.288741 2.843597 3.167992 3.542712 4.047626 18 H 2.812577 3.444888 2.870876 4.460431 3.614116 19 H 4.410963 4.297879 3.880530 5.089734 4.424349 20 H 4.322683 3.897563 4.261436 4.469665 5.079724 21 H 2.673541 2.913429 3.372806 3.713696 4.400422 22 H 4.012051 2.561798 3.676272 2.553246 4.457106 23 H 4.182770 3.680743 2.568822 4.391437 2.480131 6 7 8 9 10 6 C 0.000000 7 O 1.220629 0.000000 8 C 2.281384 3.406530 0.000000 9 O 3.407786 4.435407 1.220569 0.000000 10 C 2.863478 3.406955 3.796243 4.865140 0.000000 11 C 3.729490 4.793244 2.782771 3.312859 2.717481 12 C 3.806522 4.563462 4.169126 5.140450 1.388914 13 C 4.176472 5.166558 3.737318 4.462466 2.393680 14 H 4.536762 5.191248 5.073769 6.078863 2.167730 15 H 5.082751 6.117384 4.425131 5.023652 3.392553 16 C 2.925612 3.429079 3.523184 4.386664 1.489383 17 C 3.415827 4.245745 2.932029 3.471088 2.516456 18 H 2.392909 2.619943 3.404472 4.273819 2.156185 19 H 3.959116 4.269281 4.605299 5.382880 2.122476 20 H 4.501393 5.240808 3.946252 4.282395 3.256472 21 H 3.226757 4.038686 2.417139 2.725487 3.293914 22 H 4.401652 5.532850 2.875532 3.001373 3.808404 23 H 3.024003 3.196897 4.506395 5.648755 1.102282 11 12 13 14 15 11 C 0.000000 12 C 2.395768 0.000000 13 C 1.394051 1.397797 0.000000 14 H 3.394806 1.099778 2.169758 0.000000 15 H 2.171906 2.171665 1.099911 2.505620 0.000000 16 C 2.524309 2.489076 2.888230 3.467430 3.983941 17 C 1.490839 2.884833 2.493592 3.980253 3.474404 18 H 3.305280 3.392254 3.840834 4.310349 4.938159 19 H 3.256482 2.973423 3.462328 3.811606 4.492747 20 H 2.121217 3.468912 2.983648 4.499203 3.827005 21 H 2.162035 3.835540 3.398751 4.932694 4.319392 22 H 1.102352 3.404494 2.181263 4.318242 2.528658 23 H 3.808458 2.166754 3.396032 2.508990 4.306699 16 17 18 19 20 16 C 0.000000 17 C 1.520547 0.000000 18 H 1.123965 2.177859 0.000000 19 H 1.126384 2.166827 1.797917 0.000000 20 H 2.162016 1.127538 2.888642 2.245729 0.000000 21 H 2.179826 1.124355 2.291032 2.898498 1.795311 22 H 3.507578 2.201210 4.174989 4.206434 2.589023 23 H 2.206919 3.504829 2.491311 2.601339 4.211820 21 22 23 21 H 0.000000 22 H 2.489043 0.000000 23 H 4.168683 4.890234 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 8 0 -2.070165 0.019837 0.266828 2 6 0 -0.296565 -0.719626 -1.103554 3 6 0 -0.280095 0.704118 -1.118057 4 1 0 0.063439 -1.375508 -1.897742 5 1 0 0.069006 1.337306 -1.935401 6 6 0 -1.405163 1.149547 -0.250460 7 8 0 -1.852769 2.233263 0.088871 8 6 0 -1.432097 -1.131627 -0.235162 9 8 0 -1.901608 -2.201786 0.117129 10 6 0 1.434613 1.338903 0.064692 11 6 0 1.304131 -1.371481 0.211313 12 6 0 2.335444 0.595542 -0.686973 13 6 0 2.271090 -0.798842 -0.613583 14 1 0 2.971887 1.080279 -1.441614 15 1 0 2.849980 -1.419095 -1.313568 16 6 0 0.993228 0.836125 1.395351 17 6 0 0.908808 -0.680159 1.471628 18 1 0 0.004741 1.290427 1.677840 19 1 0 1.734093 1.200870 2.161394 20 1 0 1.603507 -1.037672 2.284597 21 1 0 -0.122260 -0.994249 1.791661 22 1 0 1.088691 -2.452064 0.178059 23 1 0 1.332885 2.424203 -0.099015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186631 0.8855116 0.6778735 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 470.7955626883 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) = -0.499386227003E-01 A.U. after 15 cycles Convg = 0.2681D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000185281 -0.000044952 0.000195128 2 6 -0.010389948 -0.010001821 0.001286850 3 6 0.013456384 0.007356943 -0.000021825 4 1 -0.000429809 0.000229798 -0.000089824 5 1 -0.000058729 0.000839765 0.000027251 6 6 -0.000588088 0.001377266 -0.000518793 7 8 -0.000361080 -0.000279700 -0.000204024 8 6 -0.001776858 0.000036330 -0.000833562 9 8 0.000393677 0.000165956 -0.000128502 10 6 0.000709839 -0.005044744 0.001341004 11 6 -0.000950960 -0.002098029 0.000351076 12 6 -0.000465848 0.004982880 -0.001673500 13 6 0.001013208 0.000427082 -0.000250678 14 1 -0.000049489 0.000167759 -0.000039150 15 1 -0.000137471 -0.000034348 0.000498542 16 6 -0.000144975 -0.000832312 0.000011812 17 6 0.000975334 0.001022084 0.002550560 18 1 -0.000249867 -0.000150809 0.000030462 19 1 -0.000573532 0.000166852 -0.000307421 20 1 0.000309078 0.000729742 -0.000629204 21 1 -0.000267874 0.000390481 -0.001089501 22 1 -0.000774671 0.000853063 -0.000492274 23 1 0.000176398 -0.000259284 -0.000014428 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456384 RMS 0.002769250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011888535 RMS 0.001199367 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07113 -0.00817 0.00144 0.00512 0.01016 Eigenvalues --- 0.01059 0.01395 0.01548 0.02007 0.02108 Eigenvalues --- 0.02301 0.02585 0.02673 0.02923 0.03159 Eigenvalues --- 0.03208 0.03231 0.03616 0.03832 0.04037 Eigenvalues --- 0.04345 0.04438 0.04614 0.04817 0.06254 Eigenvalues --- 0.06817 0.07082 0.07500 0.07977 0.08110 Eigenvalues --- 0.08763 0.10011 0.10300 0.10908 0.12042 Eigenvalues --- 0.12645 0.14165 0.15346 0.16455 0.21297 Eigenvalues --- 0.26050 0.26161 0.28826 0.29125 0.29417 Eigenvalues --- 0.31413 0.32424 0.33272 0.33838 0.34451 Eigenvalues --- 0.35197 0.35702 0.36207 0.36493 0.39301 Eigenvalues --- 0.41289 0.46534 0.47041 0.49563 0.51459 Eigenvalues --- 0.82141 1.10705 1.11528 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D68 D62 1 0.60273 0.56661 -0.14287 -0.14101 0.13835 D61 D67 D6 D8 D16 1 0.13492 -0.12965 0.12109 -0.11844 -0.11070 RFO step: Lambda0=4.749214501D-05 Lambda=-8.25202162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08026577 RMS(Int)= 0.00295995 Iteration 2 RMS(Cart)= 0.00352634 RMS(Int)= 0.00079363 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00079362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66314 -0.00134 0.00000 0.00163 0.00163 2.66477 R2 2.66243 -0.00135 0.00000 0.00559 0.00543 2.66786 R3 2.69081 -0.01189 0.00000 -0.08963 -0.08996 2.60085 R4 2.06190 0.00020 0.00000 0.00606 0.00606 2.06796 R5 2.81137 -0.00069 0.00000 -0.00384 -0.00395 2.80741 R6 4.10380 0.00098 0.00000 -0.00061 -0.00096 4.10285 R7 2.06218 0.00017 0.00000 0.00985 0.00985 2.07203 R8 2.81367 -0.00096 0.00000 0.00564 0.00581 2.81948 R9 4.11512 0.00057 0.00000 -0.08872 -0.08868 4.02644 R10 2.30665 0.00039 0.00000 0.00040 0.00040 2.30706 R11 2.30654 0.00041 0.00000 0.00043 0.00043 2.30697 R12 2.62467 0.00402 0.00000 0.03587 0.03606 2.66073 R13 2.81453 -0.00019 0.00000 0.00508 0.00496 2.81948 R14 2.08301 0.00002 0.00000 -0.00113 -0.00113 2.08188 R15 2.63438 -0.00111 0.00000 0.00299 0.00364 2.63802 R16 2.81728 -0.00064 0.00000 -0.02086 -0.02106 2.79621 R17 2.08314 -0.00023 0.00000 0.00196 0.00196 2.08510 R18 2.64145 -0.00198 0.00000 -0.01602 -0.01511 2.62634 R19 2.07828 0.00012 0.00000 -0.00156 -0.00156 2.07672 R20 2.07853 -0.00020 0.00000 0.00068 0.00068 2.07921 R21 2.87342 0.00104 0.00000 0.01319 0.01272 2.88614 R22 2.12399 0.00009 0.00000 -0.00106 -0.00106 2.12293 R23 2.12856 -0.00005 0.00000 -0.00348 -0.00348 2.12507 R24 2.13074 -0.00027 0.00000 -0.00087 -0.00087 2.12986 R25 2.12472 -0.00024 0.00000 -0.00658 -0.00658 2.11814 A1 1.88669 -0.00272 0.00000 -0.01374 -0.01489 1.87180 A2 2.20162 -0.00059 0.00000 -0.01065 -0.01081 2.19081 A3 1.86678 0.00082 0.00000 0.01488 0.01445 1.88122 A4 1.87315 0.00111 0.00000 -0.01255 -0.01523 1.85793 A5 2.10625 -0.00034 0.00000 0.01104 0.01118 2.11743 A6 1.58787 -0.00062 0.00000 0.02653 0.02788 1.61575 A7 1.69719 -0.00026 0.00000 -0.05101 -0.04951 1.64768 A8 2.20371 -0.00073 0.00000 0.01185 0.01183 2.21554 A9 1.85923 0.00138 0.00000 0.01236 0.01208 1.87131 A10 1.87030 0.00109 0.00000 0.02745 0.02404 1.89433 A11 2.09969 -0.00063 0.00000 -0.03738 -0.03727 2.06242 A12 1.55656 -0.00029 0.00000 -0.03188 -0.03046 1.52610 A13 1.76328 -0.00102 0.00000 0.03149 0.03247 1.79576 A14 1.90777 0.00013 0.00000 -0.00797 -0.00888 1.89888 A15 2.02265 0.00020 0.00000 0.01033 0.01040 2.03304 A16 2.35277 -0.00033 0.00000 -0.00246 -0.00247 2.35030 A17 1.90426 0.00039 0.00000 -0.00647 -0.00758 1.89668 A18 2.02586 -0.00004 0.00000 0.00574 0.00625 2.03211 A19 2.35306 -0.00035 0.00000 0.00076 0.00123 2.35429 A20 1.63159 -0.00074 0.00000 0.03552 0.03429 1.66588 A21 1.72490 0.00009 0.00000 0.00334 0.00409 1.72899 A22 1.70488 0.00054 0.00000 0.02258 0.02344 1.72832 A23 2.08869 0.00057 0.00000 -0.01994 -0.02094 2.06775 A24 2.10185 -0.00045 0.00000 -0.01048 -0.01102 2.09083 A25 2.02385 -0.00006 0.00000 0.00590 0.00523 2.02908 A26 1.60050 -0.00003 0.00000 -0.02888 -0.02919 1.57130 A27 1.74894 -0.00041 0.00000 0.00855 0.00723 1.75617 A28 1.70310 0.00061 0.00000 -0.00322 -0.00245 1.70065 A29 2.08711 0.00138 0.00000 0.02282 0.02273 2.10984 A30 2.11808 -0.00155 0.00000 -0.02865 -0.02872 2.08936 A31 2.01333 0.00008 0.00000 0.01461 0.01462 2.02795 A32 2.06647 -0.00095 0.00000 -0.01338 -0.01432 2.05215 A33 2.10690 0.00062 0.00000 -0.00002 0.00029 2.10719 A34 2.09711 0.00025 0.00000 0.00951 0.00975 2.10686 A35 2.06323 -0.00005 0.00000 -0.00047 -0.00088 2.06235 A36 2.10598 0.00016 0.00000 -0.00063 -0.00048 2.10550 A37 2.10005 -0.00017 0.00000 -0.00182 -0.00177 2.09828 A38 1.98002 -0.00110 0.00000 -0.00807 -0.00995 1.97007 A39 1.92702 0.00026 0.00000 0.00254 0.00308 1.93009 A40 1.87903 -0.00013 0.00000 -0.00335 -0.00292 1.87612 A41 1.91944 0.00028 0.00000 -0.01460 -0.01446 1.90498 A42 1.90214 0.00091 0.00000 0.01485 0.01580 1.91793 A43 1.85109 -0.00014 0.00000 0.01052 0.01030 1.86139 A44 1.98809 -0.00030 0.00000 -0.00688 -0.00811 1.97998 A45 1.87456 -0.00064 0.00000 0.00686 0.00714 1.88171 A46 1.89457 0.00117 0.00000 0.02454 0.02530 1.91987 A47 1.92171 0.00023 0.00000 -0.01613 -0.01562 1.90609 A48 1.84543 0.00002 0.00000 0.01350 0.01305 1.85849 A49 3.90980 -0.00007 0.00000 -0.02301 -0.02373 3.88607 A50 2.18333 -0.00063 0.00000 -0.04269 -0.04300 2.14032 D1 -0.00758 -0.00031 0.00000 -0.07490 -0.07396 -0.08154 D2 3.13190 -0.00056 0.00000 -0.11317 -0.11198 3.01992 D3 0.01050 0.00040 0.00000 0.08602 0.08472 0.09522 D4 -3.13280 0.00050 0.00000 0.10171 0.10008 -3.03272 D5 0.03142 -0.00008 0.00000 0.09180 0.09183 0.12325 D6 2.65826 -0.00011 0.00000 0.05439 0.05436 2.71263 D7 -1.74895 -0.00023 0.00000 0.10613 0.10700 -1.64195 D8 -2.62219 0.00018 0.00000 0.05543 0.05537 -2.56682 D9 0.00465 0.00015 0.00000 0.01802 0.01791 0.02256 D10 1.88062 0.00002 0.00000 0.06975 0.07055 1.95117 D11 1.85487 -0.00029 0.00000 0.11142 0.11090 1.96577 D12 -1.80148 -0.00032 0.00000 0.07401 0.07344 -1.72804 D13 0.07450 -0.00044 0.00000 0.12575 0.12608 0.20057 D14 -0.00948 -0.00036 0.00000 -0.06465 -0.06449 -0.07398 D15 3.13427 -0.00049 0.00000 -0.08452 -0.08391 3.05036 D16 -2.69523 -0.00001 0.00000 -0.09122 -0.09163 -2.78686 D17 0.44853 -0.00014 0.00000 -0.11110 -0.11105 0.33748 D18 1.92162 0.00094 0.00000 -0.09347 -0.09589 1.82573 D19 -1.21781 0.00081 0.00000 -0.11335 -0.11531 -1.33311 D20 -1.09907 -0.00068 0.00000 -0.11633 -0.11533 -1.21441 D21 1.00364 0.00068 0.00000 -0.09826 -0.09764 0.90600 D22 3.05572 0.00083 0.00000 -0.08179 -0.08123 2.97449 D23 1.14462 -0.00127 0.00000 -0.12030 -0.11981 1.02481 D24 -3.03585 0.00009 0.00000 -0.10223 -0.10212 -3.13796 D25 -0.98377 0.00024 0.00000 -0.08575 -0.08571 -1.06948 D26 -3.02491 -0.00174 0.00000 -0.10984 -0.10955 -3.13446 D27 -0.92220 -0.00038 0.00000 -0.09177 -0.09185 -1.01405 D28 1.12988 -0.00023 0.00000 -0.07529 -0.07545 1.05444 D29 0.00162 0.00010 0.00000 0.03422 0.03436 0.03598 D30 -3.13730 0.00042 0.00000 0.08273 0.08218 -3.05511 D31 2.66546 -0.00001 0.00000 0.01578 0.01647 2.68193 D32 -0.47346 0.00030 0.00000 0.06430 0.06430 -0.40916 D33 -1.94967 -0.00113 0.00000 -0.01238 -0.01019 -1.95986 D34 1.19460 -0.00082 0.00000 0.03614 0.03764 1.23224 D35 0.96883 0.00019 0.00000 -0.11228 -0.11341 0.85542 D36 -1.13875 -0.00025 0.00000 -0.10009 -0.10044 -1.23919 D37 3.08670 -0.00034 0.00000 -0.11258 -0.11297 2.97373 D38 -1.26400 0.00084 0.00000 -0.11894 -0.11951 -1.38351 D39 2.91161 0.00041 0.00000 -0.10675 -0.10654 2.80507 D40 0.85387 0.00031 0.00000 -0.11924 -0.11906 0.73481 D41 2.91163 0.00165 0.00000 -0.07684 -0.07716 2.83447 D42 0.80406 0.00121 0.00000 -0.06465 -0.06419 0.73986 D43 -1.25368 0.00112 0.00000 -0.07715 -0.07672 -1.33040 D44 -1.18865 0.00076 0.00000 0.03673 0.03740 -1.15125 D45 1.78266 0.00027 0.00000 0.01182 0.01213 1.79479 D46 0.59543 0.00052 0.00000 0.05810 0.05799 0.65342 D47 -2.71645 0.00004 0.00000 0.03319 0.03272 -2.68373 D48 -2.95170 0.00065 0.00000 -0.00958 -0.00880 -2.96050 D49 0.01961 0.00017 0.00000 -0.03449 -0.03407 -0.01446 D50 1.15252 -0.00085 0.00000 -0.06345 -0.06507 1.08745 D51 -1.01110 -0.00060 0.00000 -0.04019 -0.04122 -1.05232 D52 -3.02444 -0.00049 0.00000 -0.05216 -0.05348 -3.07792 D53 -0.57823 -0.00017 0.00000 -0.10232 -0.10228 -0.68051 D54 -2.74184 0.00008 0.00000 -0.07905 -0.07844 -2.82028 D55 1.52800 0.00019 0.00000 -0.09103 -0.09070 1.43730 D56 2.95137 -0.00020 0.00000 -0.03420 -0.03442 2.91695 D57 0.78775 0.00005 0.00000 -0.01093 -0.01058 0.77718 D58 -1.22559 0.00016 0.00000 -0.02291 -0.02284 -1.24842 D59 1.20953 -0.00106 0.00000 0.00574 0.00381 1.21334 D60 -1.75411 -0.00064 0.00000 0.02444 0.02280 -1.73131 D61 -0.58383 -0.00079 0.00000 0.00919 0.00960 -0.57422 D62 2.73572 -0.00037 0.00000 0.02789 0.02859 2.76431 D63 2.95385 -0.00056 0.00000 -0.02000 -0.01977 2.93408 D64 -0.00979 -0.00014 0.00000 -0.00130 -0.00078 -0.01057 D65 -1.15842 0.00092 0.00000 -0.03258 -0.03123 -1.18966 D66 3.02612 0.00009 0.00000 -0.06396 -0.06308 2.96304 D67 0.54971 0.00101 0.00000 -0.05559 -0.05556 0.49415 D68 -1.54893 0.00017 0.00000 -0.08696 -0.08741 -1.63635 D69 -2.96506 0.00041 0.00000 -0.03780 -0.03680 -3.00186 D70 1.21948 -0.00043 0.00000 -0.06917 -0.06865 1.15083 D71 0.00037 0.00001 0.00000 -0.01633 -0.01654 -0.01617 D72 2.96464 -0.00037 0.00000 -0.03484 -0.03532 2.92932 D73 -2.97192 0.00045 0.00000 0.00938 0.00968 -2.96225 D74 -0.00766 0.00007 0.00000 -0.00913 -0.00910 -0.01676 D75 0.01655 -0.00007 0.00000 0.09965 0.09937 0.11592 D76 2.10391 -0.00025 0.00000 0.12114 0.12113 2.22504 D77 -2.16678 0.00056 0.00000 0.14234 0.14238 -2.02440 D78 2.18428 -0.00033 0.00000 0.08579 0.08538 2.26966 D79 -2.01154 -0.00051 0.00000 0.10728 0.10714 -1.90440 D80 0.00095 0.00030 0.00000 0.12848 0.12839 0.12934 D81 -2.07659 0.00017 0.00000 0.09875 0.09856 -1.97803 D82 0.01078 -0.00001 0.00000 0.12024 0.12032 0.13110 D83 2.02327 0.00080 0.00000 0.14144 0.14157 2.16484 Item Value Threshold Converged? Maximum Force 0.011889 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.302428 0.001800 NO RMS Displacement 0.080153 0.001200 NO Predicted change in Energy=-3.378013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.070556 0.279778 0.012864 2 6 0 0.207483 2.414458 -0.478367 3 6 0 -0.868792 1.560317 -0.398997 4 1 0 0.227849 3.362629 -1.024337 5 1 0 -1.815407 1.640410 -0.946499 6 6 0 -0.331121 0.197328 -0.117484 7 8 0 -0.821669 -0.917002 -0.027572 8 6 0 1.440807 1.609887 -0.281790 9 8 0 2.638241 1.841727 -0.334183 10 6 0 -1.964510 2.013972 1.371169 11 6 0 0.347585 3.407615 1.447204 12 6 0 -2.022575 3.401730 1.140482 13 6 0 -0.827023 4.109720 1.171337 14 1 0 -2.943164 3.870767 0.766034 15 1 0 -0.787629 5.146364 0.804719 16 6 0 -0.996841 1.501213 2.384468 17 6 0 0.339135 2.240808 2.357137 18 1 0 -0.813194 0.403045 2.235004 19 1 0 -1.475463 1.613123 3.395897 20 1 0 0.597780 2.607856 3.390905 21 1 0 1.150338 1.526165 2.061179 22 1 0 1.325373 3.893061 1.286779 23 1 0 -2.854407 1.390873 1.188035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354371 0.000000 3 C 2.360186 1.376308 0.000000 4 H 3.360046 1.094315 2.200454 0.000000 5 H 3.331739 2.215938 1.096474 2.673385 0.000000 6 C 1.410138 2.309977 1.492004 3.339754 2.229990 7 O 2.239293 3.515821 2.505451 4.517772 2.893493 8 C 1.411770 1.485620 2.313102 2.257155 3.323507 9 O 2.240035 2.501478 3.518902 2.932481 4.500049 10 C 3.750206 2.880751 2.130701 3.516214 2.352310 11 C 3.516160 2.171132 2.881066 2.474849 3.678500 12 C 4.537132 2.927206 2.663083 3.122880 2.738732 13 C 4.428467 2.581790 2.994520 2.547918 3.399944 14 H 5.438053 3.687269 3.316398 3.676814 3.029702 15 H 5.269112 3.178029 3.783550 2.749246 4.051518 16 C 3.374987 3.237320 2.787035 4.072430 3.432895 17 C 3.142647 2.843866 3.085195 3.564441 3.989554 18 H 2.915753 3.528449 2.877556 4.523960 3.557733 19 H 4.439024 4.299345 3.843444 5.049803 4.355767 20 H 4.129725 3.893714 4.196609 4.494541 5.056926 21 H 2.399050 2.850849 3.182847 3.707290 4.225497 22 H 3.839739 2.559626 3.619101 2.612887 4.463906 23 H 4.245103 3.633152 2.547557 4.275829 2.387053 6 7 8 9 10 6 C 0.000000 7 O 1.220841 0.000000 8 C 2.272014 3.401263 0.000000 9 O 3.401193 4.435715 1.220796 0.000000 10 C 2.860811 3.442844 3.806802 4.911538 0.000000 11 C 3.635221 4.716401 2.723304 3.297340 2.700705 12 C 3.835581 4.632275 4.150732 5.131418 1.407999 13 C 4.148950 5.167722 3.674751 4.406635 2.392900 14 H 4.593204 5.296536 5.042690 6.039832 2.184409 15 H 5.054880 6.120317 4.318923 4.894314 3.393788 16 C 2.898804 3.419999 3.614259 4.552014 1.492005 17 C 3.278537 4.123842 2.928426 3.562072 2.516022 18 H 2.410169 2.619513 3.587651 4.536841 2.160284 19 H 3.956999 4.306870 4.693616 5.557726 2.121172 20 H 4.356868 5.111306 3.898119 4.315868 3.316227 21 H 2.950780 3.771043 2.362390 2.837462 3.227437 22 H 4.286533 5.428997 2.772475 2.925596 3.789647 23 H 3.081542 3.306964 4.545021 5.717482 1.101684 11 12 13 14 15 11 C 0.000000 12 C 2.389932 0.000000 13 C 1.395979 1.389801 0.000000 14 H 3.392276 1.098950 2.167815 0.000000 15 H 2.173648 2.163695 1.100269 2.504990 0.000000 16 C 2.514024 2.492308 2.881811 3.467318 3.978254 17 C 1.479692 2.899252 2.501775 3.995230 3.481646 18 H 3.315943 3.413604 3.856296 4.326632 4.954336 19 H 3.215760 2.930076 3.406191 3.763945 4.435213 20 H 2.116645 3.544136 3.035151 4.585104 3.879657 21 H 2.135704 3.799053 3.372911 4.891965 4.294211 22 H 1.103386 3.386970 2.166351 4.300242 2.503583 23 H 3.793043 2.176638 3.391563 2.517109 4.303745 16 17 18 19 20 16 C 0.000000 17 C 1.527278 0.000000 18 H 1.123405 2.172591 0.000000 19 H 1.124541 2.183066 1.802932 0.000000 20 H 2.186410 1.127075 2.861494 2.299534 0.000000 21 H 2.171524 1.120873 2.268716 2.946840 1.800985 22 H 3.509776 2.201879 4.201524 4.182245 2.570698 23 H 2.212280 3.505411 2.497699 2.612573 4.272152 21 22 23 21 H 0.000000 22 H 2.496503 0.000000 23 H 4.101057 4.872500 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 8 0 -2.019250 0.076647 0.332065 2 6 0 -0.310302 -0.724693 -1.075206 3 6 0 -0.244489 0.649479 -1.114505 4 1 0 0.067171 -1.401700 -1.847670 5 1 0 0.089685 1.269440 -1.954881 6 6 0 -1.343084 1.169183 -0.249015 7 8 0 -1.780513 2.279524 0.008379 8 6 0 -1.462846 -1.099432 -0.215974 9 8 0 -2.007355 -2.149719 0.085269 10 6 0 1.510851 1.273435 -0.080411 11 6 0 1.184916 -1.371079 0.360176 12 6 0 2.378656 0.382563 -0.740503 13 6 0 2.197577 -0.977007 -0.516170 14 1 0 3.043194 0.735688 -1.541368 15 1 0 2.708196 -1.716008 -1.151573 16 6 0 1.088504 0.952893 1.314206 17 6 0 0.822251 -0.535928 1.526575 18 1 0 0.168728 1.535007 1.592046 19 1 0 1.907972 1.297073 2.003121 20 1 0 1.408327 -0.909635 2.413794 21 1 0 -0.260518 -0.685212 1.774934 22 1 0 0.886485 -2.432204 0.409311 23 1 0 1.505497 2.339444 -0.358450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2267759 0.8931104 0.6831377 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 472.0736226802 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) = -0.468305434155E-01 A.U. after 16 cycles Convg = 0.2456D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000196068 -0.000798195 -0.003168564 2 6 0.029149910 0.025631737 -0.002518918 3 6 -0.036495213 -0.024682713 0.000156190 4 1 0.002338644 -0.000262684 -0.000004396 5 1 0.000652477 0.001231310 -0.001043035 6 6 -0.000330360 -0.004889187 -0.001054970 7 8 0.001175118 0.001550513 0.001762335 8 6 0.005388216 -0.000838718 -0.001369999 9 8 -0.001120240 -0.000533266 0.001341094 10 6 -0.000519689 0.009814974 0.003713562 11 6 0.000755830 0.008916979 -0.006166076 12 6 -0.003350392 -0.012911069 -0.001256998 13 6 0.002149161 0.002928146 0.000931699 14 1 -0.000260925 -0.000250249 0.000661006 15 1 0.000284319 0.000485557 0.001688500 16 6 0.002522167 0.001526571 -0.001342557 17 6 -0.004160188 -0.003720860 0.005199508 18 1 -0.001175204 -0.000398865 0.000408279 19 1 0.000567356 0.000483497 0.000383444 20 1 -0.001502717 -0.000818799 -0.000567238 21 1 0.002784310 -0.001782319 0.001820900 22 1 0.000408416 -0.000131069 0.000667284 23 1 0.000542939 -0.000551292 -0.000241050 ------------------------------------------------------------------- Cartesian Forces: Max 0.036495213 RMS 0.007667103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035018796 RMS 0.003472087 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07269 -0.01035 0.00214 0.00297 0.01021 Eigenvalues --- 0.01075 0.01239 0.01588 0.02006 0.02147 Eigenvalues --- 0.02342 0.02587 0.02670 0.02930 0.03203 Eigenvalues --- 0.03227 0.03280 0.03632 0.03882 0.04022 Eigenvalues --- 0.04336 0.04437 0.04642 0.04846 0.06261 Eigenvalues --- 0.06805 0.07085 0.07399 0.07955 0.08093 Eigenvalues --- 0.08763 0.09925 0.10314 0.10884 0.12033 Eigenvalues --- 0.12695 0.14165 0.15338 0.16522 0.22568 Eigenvalues --- 0.26070 0.26407 0.28819 0.29363 0.29516 Eigenvalues --- 0.31380 0.32448 0.33292 0.33823 0.35195 Eigenvalues --- 0.35597 0.35788 0.36305 0.36643 0.39379 Eigenvalues --- 0.41354 0.46512 0.47289 0.50761 0.51466 Eigenvalues --- 0.82362 1.10703 1.11530 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D68 D61 1 0.58401 0.57702 -0.15958 -0.13836 0.13208 D67 D62 D8 D46 D6 1 -0.13174 0.13070 -0.12451 -0.11696 0.11418 RFO step: Lambda0=1.554365872D-04 Lambda=-1.06841854D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06349434 RMS(Int)= 0.00508086 Iteration 2 RMS(Cart)= 0.00528643 RMS(Int)= 0.00074782 Iteration 3 RMS(Cart)= 0.00006151 RMS(Int)= 0.00074497 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00074497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66477 0.00392 0.00000 -0.00161 -0.00139 2.66339 R2 2.66786 0.00382 0.00000 0.00175 0.00211 2.66997 R3 2.60085 0.03502 0.00000 0.12878 0.12862 2.72946 R4 2.06796 -0.00018 0.00000 -0.01172 -0.01172 2.05623 R5 2.80741 0.00275 0.00000 -0.00835 -0.00833 2.79908 R6 4.10285 0.00231 0.00000 0.16458 0.16409 4.26694 R7 2.07203 0.00005 0.00000 -0.00535 -0.00535 2.06668 R8 2.81948 0.00230 0.00000 -0.00209 -0.00231 2.81717 R9 4.02644 0.00183 0.00000 0.00074 0.00136 4.02780 R10 2.30706 -0.00176 0.00000 -0.00207 -0.00207 2.30498 R11 2.30697 -0.00126 0.00000 -0.00106 -0.00106 2.30591 R12 2.66073 -0.00687 0.00000 -0.03180 -0.03120 2.62953 R13 2.81948 -0.00011 0.00000 -0.00888 -0.00891 2.81057 R14 2.08188 -0.00009 0.00000 0.00400 0.00400 2.08588 R15 2.63802 0.00098 0.00000 -0.00775 -0.00776 2.63026 R16 2.79621 0.00836 0.00000 0.05807 0.05748 2.85369 R17 2.08510 0.00021 0.00000 -0.00291 -0.00291 2.08219 R18 2.62634 0.00819 0.00000 0.00984 0.01047 2.63681 R19 2.07672 -0.00011 0.00000 0.00344 0.00344 2.08015 R20 2.07921 -0.00009 0.00000 -0.00166 -0.00166 2.07754 R21 2.88614 -0.00136 0.00000 -0.01763 -0.01845 2.86769 R22 2.12293 0.00014 0.00000 0.00209 0.00209 2.12502 R23 2.12507 0.00015 0.00000 0.00314 0.00314 2.12822 R24 2.12986 -0.00113 0.00000 -0.02105 -0.02105 2.10881 R25 2.11814 0.00267 0.00000 0.02217 0.02217 2.14031 A1 1.87180 0.00780 0.00000 0.01395 0.00971 1.88152 A2 2.19081 0.00254 0.00000 0.02766 0.02699 2.21780 A3 1.88122 -0.00315 0.00000 -0.01450 -0.01582 1.86541 A4 1.85793 -0.00343 0.00000 -0.01067 -0.01104 1.84689 A5 2.11743 0.00037 0.00000 0.01243 0.01279 2.13022 A6 1.61575 -0.00057 0.00000 -0.05921 -0.05868 1.55707 A7 1.64768 0.00492 0.00000 0.02124 0.02171 1.66939 A8 2.21554 0.00152 0.00000 -0.00334 -0.00239 2.21315 A9 1.87131 -0.00355 0.00000 -0.02358 -0.02479 1.84652 A10 1.89433 -0.00325 0.00000 -0.02989 -0.02967 1.86467 A11 2.06242 0.00160 0.00000 0.01564 0.01572 2.07814 A12 1.52610 0.00060 0.00000 0.02579 0.02487 1.55097 A13 1.79576 0.00429 0.00000 0.02956 0.02964 1.82540 A14 1.89888 -0.00023 0.00000 0.00672 0.00247 1.90136 A15 2.03304 -0.00076 0.00000 -0.01072 -0.01048 2.02256 A16 2.35030 0.00100 0.00000 0.00031 0.00075 2.35104 A17 1.89668 -0.00071 0.00000 0.00263 -0.00007 1.89661 A18 2.03211 -0.00032 0.00000 -0.00688 -0.00587 2.02624 A19 2.35429 0.00103 0.00000 0.00373 0.00478 2.35907 A20 1.66588 0.00022 0.00000 0.02202 0.02120 1.68709 A21 1.72899 0.00301 0.00000 0.03719 0.03769 1.76668 A22 1.72832 -0.00235 0.00000 0.00467 0.00503 1.73335 A23 2.06775 -0.00124 0.00000 0.00427 0.00334 2.07109 A24 2.09083 0.00070 0.00000 -0.01634 -0.01665 2.07418 A25 2.02908 0.00015 0.00000 -0.01707 -0.01808 2.01100 A26 1.57130 -0.00011 0.00000 -0.01305 -0.01344 1.55786 A27 1.75617 0.00314 0.00000 0.01375 0.01355 1.76973 A28 1.70065 -0.00150 0.00000 -0.01304 -0.01237 1.68828 A29 2.10984 -0.00367 0.00000 -0.01506 -0.01509 2.09475 A30 2.08936 0.00271 0.00000 0.02405 0.02430 2.11366 A31 2.02795 0.00043 0.00000 -0.00419 -0.00441 2.02354 A32 2.05215 0.00304 0.00000 0.01749 0.01734 2.06950 A33 2.10719 -0.00175 0.00000 0.00439 0.00391 2.11111 A34 2.10686 -0.00086 0.00000 -0.01319 -0.01374 2.09312 A35 2.06235 -0.00119 0.00000 -0.01263 -0.01298 2.04937 A36 2.10550 0.00004 0.00000 -0.00097 -0.00081 2.10469 A37 2.09828 0.00141 0.00000 0.01143 0.01151 2.10979 A38 1.97007 0.00267 0.00000 0.00699 0.00688 1.97695 A39 1.93009 -0.00093 0.00000 -0.00685 -0.00696 1.92313 A40 1.87612 -0.00078 0.00000 0.00071 0.00088 1.87699 A41 1.90498 0.00050 0.00000 0.00099 0.00117 1.90615 A42 1.91793 -0.00190 0.00000 -0.00240 -0.00251 1.91542 A43 1.86139 0.00028 0.00000 0.00017 0.00014 1.86153 A44 1.97998 0.00041 0.00000 -0.00273 -0.00329 1.97669 A45 1.88171 0.00046 0.00000 -0.00796 -0.00797 1.87374 A46 1.91987 -0.00149 0.00000 0.00677 0.00706 1.92693 A47 1.90609 0.00043 0.00000 0.00518 0.00538 1.91147 A48 1.85849 -0.00044 0.00000 0.00934 0.00902 1.86751 A49 3.88607 0.00084 0.00000 0.00245 0.00209 3.88816 A50 2.14032 0.00134 0.00000 -0.01094 -0.01085 2.12948 D1 -0.08154 0.00141 0.00000 -0.16025 -0.16162 -0.24316 D2 3.01992 0.00162 0.00000 -0.23732 -0.23852 2.78140 D3 0.09522 -0.00119 0.00000 0.14092 0.14101 0.23623 D4 -3.03272 -0.00129 0.00000 0.17262 0.17325 -2.85947 D5 0.12325 0.00007 0.00000 0.04416 0.04470 0.16795 D6 2.71263 -0.00053 0.00000 0.02687 0.02769 2.74031 D7 -1.64195 0.00123 0.00000 0.03603 0.03716 -1.60478 D8 -2.56682 0.00080 0.00000 -0.01499 -0.01528 -2.58209 D9 0.02256 0.00019 0.00000 -0.03228 -0.03229 -0.00973 D10 1.95117 0.00195 0.00000 -0.02312 -0.02281 1.92836 D11 1.96577 -0.00223 0.00000 -0.02931 -0.02958 1.93619 D12 -1.72804 -0.00283 0.00000 -0.04660 -0.04659 -1.77463 D13 0.20057 -0.00107 0.00000 -0.03744 -0.03711 0.16346 D14 -0.07398 0.00103 0.00000 -0.06513 -0.06374 -0.13772 D15 3.05036 0.00114 0.00000 -0.10532 -0.10496 2.94541 D16 -2.78686 0.00098 0.00000 -0.12645 -0.12498 -2.91184 D17 0.33748 0.00110 0.00000 -0.16664 -0.16620 0.17129 D18 1.82573 -0.00144 0.00000 -0.07153 -0.07085 1.75488 D19 -1.33311 -0.00133 0.00000 -0.11172 -0.11207 -1.44518 D20 -1.21441 0.00167 0.00000 0.02322 0.02292 -1.19149 D21 0.90600 -0.00175 0.00000 0.00652 0.00594 0.91195 D22 2.97449 -0.00094 0.00000 0.00186 0.00109 2.97558 D23 1.02481 0.00318 0.00000 0.02568 0.02669 1.05150 D24 -3.13796 -0.00024 0.00000 0.00898 0.00971 -3.12826 D25 -1.06948 0.00057 0.00000 0.00432 0.00486 -1.06462 D26 -3.13446 0.00398 0.00000 0.03334 0.03450 -3.09996 D27 -1.01405 0.00056 0.00000 0.01663 0.01752 -0.99653 D28 1.05444 0.00137 0.00000 0.01198 0.01267 1.06711 D29 0.03598 -0.00128 0.00000 0.11994 0.11879 0.15477 D30 -3.05511 -0.00147 0.00000 0.21725 0.21664 -2.83848 D31 2.68193 -0.00165 0.00000 0.09888 0.09803 2.77996 D32 -0.40916 -0.00184 0.00000 0.19620 0.19588 -0.21328 D33 -1.95986 0.00184 0.00000 0.14946 0.14897 -1.81090 D34 1.23224 0.00165 0.00000 0.24678 0.24681 1.47904 D35 0.85542 0.00134 0.00000 0.02827 0.02907 0.88448 D36 -1.23919 0.00197 0.00000 0.01108 0.01124 -1.22796 D37 2.97373 0.00163 0.00000 0.01773 0.01826 2.99200 D38 -1.38351 0.00015 0.00000 0.02797 0.02840 -1.35511 D39 2.80507 0.00077 0.00000 0.01077 0.01057 2.81564 D40 0.73481 0.00044 0.00000 0.01742 0.01760 0.75241 D41 2.83447 -0.00194 0.00000 0.00366 0.00269 2.83716 D42 0.73986 -0.00132 0.00000 -0.01354 -0.01514 0.72473 D43 -1.33040 -0.00166 0.00000 -0.00689 -0.00811 -1.33851 D44 -1.15125 -0.00416 0.00000 -0.03829 -0.03849 -1.18974 D45 1.79479 -0.00178 0.00000 0.00974 0.00954 1.80432 D46 0.65342 -0.00082 0.00000 0.01861 0.01893 0.67235 D47 -2.68373 0.00155 0.00000 0.06663 0.06695 -2.61677 D48 -2.96050 -0.00169 0.00000 -0.05339 -0.05308 -3.01357 D49 -0.01446 0.00068 0.00000 -0.00537 -0.00505 -0.01951 D50 1.08745 0.00209 0.00000 0.08398 0.08413 1.17158 D51 -1.05232 0.00022 0.00000 0.08276 0.08288 -0.96944 D52 -3.07792 0.00084 0.00000 0.08582 0.08592 -2.99200 D53 -0.68051 0.00041 0.00000 0.03532 0.03554 -0.64497 D54 -2.82028 -0.00145 0.00000 0.03411 0.03429 -2.78599 D55 1.43730 -0.00084 0.00000 0.03717 0.03733 1.47463 D56 2.91695 0.00109 0.00000 0.10487 0.10490 3.02185 D57 0.77718 -0.00078 0.00000 0.10366 0.10365 0.88083 D58 -1.24842 -0.00016 0.00000 0.10672 0.10669 -1.14174 D59 1.21334 0.00324 0.00000 0.01082 0.01047 1.22381 D60 -1.73131 0.00154 0.00000 0.02192 0.02170 -1.70961 D61 -0.57422 0.00011 0.00000 0.00469 0.00462 -0.56961 D62 2.76431 -0.00158 0.00000 0.01579 0.01585 2.78016 D63 2.93408 0.00168 0.00000 -0.00969 -0.01001 2.92407 D64 -0.01057 -0.00001 0.00000 0.00141 0.00122 -0.00935 D65 -1.18966 -0.00099 0.00000 0.05822 0.05884 -1.13081 D66 2.96304 0.00030 0.00000 0.05708 0.05768 3.02071 D67 0.49415 -0.00011 0.00000 0.04735 0.04725 0.54140 D68 -1.63635 0.00119 0.00000 0.04621 0.04609 -1.59026 D69 -3.00186 -0.00113 0.00000 0.06704 0.06711 -2.93475 D70 1.15083 0.00017 0.00000 0.06590 0.06594 1.21677 D71 -0.01617 0.00105 0.00000 -0.03053 -0.03076 -0.04693 D72 2.92932 0.00258 0.00000 -0.04302 -0.04347 2.88585 D73 -2.96225 -0.00121 0.00000 -0.08062 -0.08031 -3.04256 D74 -0.01676 0.00031 0.00000 -0.09310 -0.09303 -0.10978 D75 0.11592 -0.00033 0.00000 -0.06175 -0.06149 0.05443 D76 2.22504 -0.00054 0.00000 -0.06896 -0.06890 2.15614 D77 -2.02440 -0.00167 0.00000 -0.05081 -0.05064 -2.07505 D78 2.26966 0.00068 0.00000 -0.06500 -0.06483 2.20484 D79 -1.90440 0.00048 0.00000 -0.07221 -0.07224 -1.97664 D80 0.12934 -0.00066 0.00000 -0.05406 -0.05398 0.07536 D81 -1.97803 0.00022 0.00000 -0.06560 -0.06541 -2.04344 D82 0.13110 0.00001 0.00000 -0.07281 -0.07282 0.05828 D83 2.16484 -0.00112 0.00000 -0.05466 -0.05456 2.11027 Item Value Threshold Converged? Maximum Force 0.035019 0.000450 NO RMS Force 0.003472 0.000300 NO Maximum Displacement 0.467604 0.001800 NO RMS Displacement 0.065927 0.001200 NO Predicted change in Energy=-6.956749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.026525 0.268698 0.078061 2 6 0 0.230754 2.400867 -0.514003 3 6 0 -0.910848 1.520614 -0.424005 4 1 0 0.276488 3.366816 -1.012841 5 1 0 -1.857631 1.618375 -0.962609 6 6 0 -0.355318 0.159458 -0.176877 7 8 0 -0.790573 -0.975749 -0.275018 8 6 0 1.435896 1.564694 -0.308018 9 8 0 2.637280 1.730036 -0.443339 10 6 0 -1.933666 2.018366 1.378504 11 6 0 0.351017 3.458467 1.477337 12 6 0 -2.007072 3.388880 1.149301 13 6 0 -0.826943 4.133092 1.169765 14 1 0 -2.946825 3.858480 0.820617 15 1 0 -0.797188 5.155017 0.765490 16 6 0 -0.978100 1.516312 2.401672 17 6 0 0.325470 2.292417 2.436555 18 1 0 -0.756342 0.428179 2.224721 19 1 0 -1.487630 1.583135 3.403796 20 1 0 0.509098 2.698761 3.459527 21 1 0 1.186581 1.596774 2.197063 22 1 0 1.334672 3.927713 1.315163 23 1 0 -2.842291 1.406444 1.243123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.351581 0.000000 3 C 2.360673 1.444368 0.000000 4 H 3.369118 1.088113 2.272654 0.000000 5 H 3.350071 2.274839 1.093640 2.759353 0.000000 6 C 1.409403 2.341163 1.490782 3.374190 2.236684 7 O 2.230506 3.535782 2.503695 4.532204 2.888057 8 C 1.412887 1.481209 2.350022 2.255802 3.358376 9 O 2.236492 2.499275 3.554356 2.928604 4.526183 10 C 3.676305 2.900449 2.131420 3.524433 2.376254 11 C 3.548085 2.257967 2.993773 2.492978 3.770597 12 C 4.481719 2.958145 2.677203 3.144837 2.759925 13 C 4.422748 2.637120 3.061402 2.562911 3.454437 14 H 5.406055 3.742039 3.340644 3.740729 3.063382 15 H 5.260665 3.206105 3.825795 2.740968 4.076604 16 C 3.312738 3.277946 2.826481 4.081331 3.478847 17 C 3.185814 2.954069 3.210446 3.613180 4.095678 18 H 2.795031 3.516599 2.869327 4.492676 3.576098 19 H 4.371411 4.355534 3.871517 5.079401 4.382195 20 H 4.196100 3.994391 4.299546 4.527967 5.130685 21 H 2.505908 2.984970 3.357827 3.776877 4.387621 22 H 3.874760 2.625975 3.723062 2.618007 4.551053 23 H 4.197568 3.676952 2.553982 4.319632 2.424815 6 7 8 9 10 6 C 0.000000 7 O 1.219744 0.000000 8 C 2.280424 3.378181 0.000000 9 O 3.390185 4.370330 1.220235 0.000000 10 C 2.892392 3.606316 3.795276 4.929076 0.000000 11 C 3.757498 4.902677 2.819721 3.450141 2.702487 12 C 3.862151 4.749583 4.159984 5.182497 1.391486 13 C 4.222042 5.309329 3.728398 4.514159 2.395929 14 H 4.625328 5.405516 5.073806 6.108198 2.173419 15 H 5.102834 6.218440 4.362281 4.998733 3.392042 16 C 2.979569 3.661995 3.629344 4.605512 1.487292 17 C 3.441368 4.390796 3.048821 3.735576 2.509635 18 H 2.449634 2.867207 3.537279 4.508886 2.151946 19 H 4.016243 4.535134 4.724924 5.642420 2.119005 20 H 4.518707 5.397962 4.042209 4.549720 3.280350 21 H 3.174732 4.078994 2.517661 3.015628 3.253263 22 H 4.391127 5.575776 2.868592 3.101435 3.785717 23 H 3.123526 3.491295 4.553457 5.742349 1.103800 11 12 13 14 15 11 C 0.000000 12 C 2.381814 0.000000 13 C 1.391873 1.395340 0.000000 14 H 3.386304 1.100769 2.165921 0.000000 15 H 2.168728 2.174942 1.099388 2.510974 0.000000 16 C 2.528421 2.476636 2.896201 3.444033 3.993744 17 C 1.510107 2.880973 2.514139 3.971363 3.499614 18 H 3.311718 3.389190 3.852830 4.305426 4.947123 19 H 3.257105 2.934839 3.453937 3.738884 4.493963 20 H 2.128666 3.484899 3.014187 4.500245 3.872649 21 H 2.163810 3.809051 3.397430 4.908662 4.318082 22 H 1.101848 3.388969 2.176213 4.310521 2.520564 23 H 3.803008 2.153240 3.391403 2.490365 4.296787 16 17 18 19 20 16 C 0.000000 17 C 1.517514 0.000000 18 H 1.124510 2.165774 0.000000 19 H 1.126205 2.173928 1.805249 0.000000 20 H 2.174627 1.115933 2.877782 2.287936 0.000000 21 H 2.175818 1.132602 2.267450 2.933904 1.807533 22 H 3.513442 2.224905 4.176886 4.221945 2.605800 23 H 2.197616 3.499134 2.504340 2.556332 4.220704 21 22 23 21 H 0.000000 22 H 2.496589 0.000000 23 H 4.144639 4.879448 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 8 0 -1.938527 -0.020957 0.468750 2 6 0 -0.327309 -0.722729 -1.093757 3 6 0 -0.325075 0.721618 -1.086285 4 1 0 0.082362 -1.375314 -1.862061 5 1 0 -0.044633 1.380649 -1.912770 6 6 0 -1.442748 1.124552 -0.185796 7 8 0 -2.071264 2.154351 -0.006197 8 6 0 -1.424272 -1.155767 -0.197581 9 8 0 -1.983144 -2.214879 0.036763 10 6 0 1.439419 1.330957 -0.057587 11 6 0 1.346984 -1.347983 0.286177 12 6 0 2.328548 0.541805 -0.780719 13 6 0 2.265840 -0.843927 -0.629760 14 1 0 2.971834 0.980932 -1.558565 15 1 0 2.770053 -1.512540 -1.342067 16 6 0 1.110453 0.938698 1.338820 17 6 0 1.014903 -0.563312 1.532948 18 1 0 0.143361 1.415400 1.658214 19 1 0 1.913580 1.358443 2.007503 20 1 0 1.716803 -0.897581 2.333515 21 1 0 -0.030298 -0.835042 1.874276 22 1 0 1.099161 -2.421292 0.311878 23 1 0 1.400807 2.414749 -0.263205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224145 0.8523757 0.6650371 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 468.7883729606 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) = -0.432313719137E-01 A.U. after 16 cycles Convg = 0.3746D-08 -V/T = 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003635456 -0.003464734 -0.005223588 2 6 -0.025616787 -0.021464828 0.009002945 3 6 0.025490889 0.021728682 -0.001376243 4 1 -0.000847967 -0.000703977 -0.001386829 5 1 0.001714666 0.002581683 -0.000538365 6 6 0.003089470 0.004036420 -0.004306436 7 8 -0.002743239 -0.000423839 0.006164599 8 6 -0.005449661 -0.000200056 0.001122656 9 8 0.000628612 0.001077498 0.003378895 10 6 -0.007461729 -0.002728006 0.006541360 11 6 -0.000456038 -0.008979361 0.005675368 12 6 -0.005374316 0.006433236 -0.003448015 13 6 0.007090007 -0.004143373 -0.001035769 14 1 0.000498262 -0.001044271 -0.001708461 15 1 -0.001015044 0.000872174 0.002028001 16 6 0.003803896 -0.004112730 -0.000629632 17 6 0.006024722 0.008005170 -0.018056857 18 1 -0.000789195 -0.000355719 0.000410880 19 1 0.000373931 0.000207577 -0.000321936 20 1 0.000274809 0.001559284 0.004158456 21 1 -0.003290569 0.003362142 0.001264766 22 1 -0.000802498 -0.000481982 0.000493288 23 1 0.001222323 -0.001760990 -0.002209083 ------------------------------------------------------------------- Cartesian Forces: Max 0.025616787 RMS 0.007034856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029310273 RMS 0.003229097 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07334 0.00004 0.00222 0.00697 0.01031 Eigenvalues --- 0.01127 0.01247 0.01586 0.02018 0.02144 Eigenvalues --- 0.02358 0.02593 0.02670 0.02941 0.03187 Eigenvalues --- 0.03230 0.03275 0.03643 0.03872 0.03994 Eigenvalues --- 0.04386 0.04432 0.04643 0.04855 0.06287 Eigenvalues --- 0.06823 0.07086 0.07555 0.07976 0.08131 Eigenvalues --- 0.08786 0.09866 0.10356 0.10865 0.12026 Eigenvalues --- 0.12705 0.14171 0.15262 0.16595 0.22838 Eigenvalues --- 0.25979 0.26725 0.28813 0.29375 0.29691 Eigenvalues --- 0.31198 0.32456 0.33296 0.33735 0.35189 Eigenvalues --- 0.35674 0.36033 0.36388 0.37394 0.39453 Eigenvalues --- 0.41467 0.46542 0.47388 0.51217 0.52232 Eigenvalues --- 0.82367 1.10690 1.11530 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D68 D62 1 0.59418 0.57266 -0.15390 -0.13313 0.13171 D61 D67 D8 D6 D46 1 0.13083 -0.12577 -0.12499 0.11709 -0.11385 RFO step: Lambda0=2.349423146D-04 Lambda=-8.73388658D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04303442 RMS(Int)= 0.00139869 Iteration 2 RMS(Cart)= 0.00167866 RMS(Int)= 0.00035025 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00035024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66339 -0.00239 0.00000 0.00140 0.00144 2.66483 R2 2.66997 -0.00347 0.00000 -0.00263 -0.00251 2.66746 R3 2.72946 -0.02931 0.00000 -0.06015 -0.05996 2.66950 R4 2.05623 -0.00002 0.00000 0.00559 0.00559 2.06182 R5 2.79908 -0.00053 0.00000 0.00563 0.00568 2.80476 R6 4.26694 -0.00339 0.00000 -0.10511 -0.10499 4.16195 R7 2.06668 -0.00099 0.00000 -0.00010 -0.00010 2.06658 R8 2.81717 0.00036 0.00000 0.00255 0.00244 2.81961 R9 4.02780 -0.00098 0.00000 0.00343 0.00344 4.03124 R10 2.30498 0.00088 0.00000 0.00106 0.00106 2.30604 R11 2.30591 0.00039 0.00000 0.00045 0.00045 2.30636 R12 2.62953 0.00288 0.00000 0.01317 0.01327 2.64280 R13 2.81057 0.00182 0.00000 0.00514 0.00520 2.81577 R14 2.08588 0.00024 0.00000 -0.00212 -0.00212 2.08376 R15 2.63026 -0.00309 0.00000 0.00158 0.00166 2.63192 R16 2.85369 -0.01471 0.00000 -0.04088 -0.04131 2.81238 R17 2.08219 -0.00099 0.00000 0.00087 0.00087 2.08307 R18 2.63681 0.00028 0.00000 0.00040 0.00060 2.63742 R19 2.08015 -0.00036 0.00000 -0.00278 -0.00278 2.07737 R20 2.07754 0.00004 0.00000 0.00108 0.00108 2.07862 R21 2.86769 0.00247 0.00000 0.00920 0.00874 2.87643 R22 2.12502 0.00012 0.00000 -0.00145 -0.00145 2.12357 R23 2.12822 -0.00044 0.00000 -0.00012 -0.00012 2.12810 R24 2.10881 0.00443 0.00000 0.02147 0.02147 2.13028 R25 2.14031 -0.00483 0.00000 -0.01625 -0.01625 2.12406 A1 1.88152 -0.00798 0.00000 -0.00326 -0.00489 1.87662 A2 2.21780 -0.00201 0.00000 -0.01265 -0.01260 2.20521 A3 1.86541 0.00274 0.00000 0.00955 0.00868 1.87409 A4 1.84689 0.00355 0.00000 0.02236 0.02180 1.86869 A5 2.13022 -0.00061 0.00000 -0.01186 -0.01179 2.11842 A6 1.55707 -0.00008 0.00000 0.00249 0.00249 1.55955 A7 1.66939 -0.00418 0.00000 0.01274 0.01323 1.68262 A8 2.21315 -0.00128 0.00000 -0.01085 -0.01097 2.20218 A9 1.84652 0.00174 0.00000 0.00972 0.00956 1.85608 A10 1.86467 0.00284 0.00000 0.01011 0.00987 1.87454 A11 2.07814 0.00008 0.00000 0.01005 0.01027 2.08841 A12 1.55097 -0.00051 0.00000 0.00728 0.00769 1.55866 A13 1.82540 -0.00374 0.00000 -0.03735 -0.03734 1.78806 A14 1.90136 0.00184 0.00000 0.00641 0.00449 1.90585 A15 2.02256 -0.00017 0.00000 0.00348 0.00341 2.02597 A16 2.35104 -0.00147 0.00000 -0.00169 -0.00175 2.34929 A17 1.89661 0.00196 0.00000 0.00487 0.00381 1.90041 A18 2.02624 -0.00106 0.00000 -0.00054 -0.00010 2.02613 A19 2.35907 -0.00088 0.00000 -0.00341 -0.00296 2.35611 A20 1.68709 -0.00026 0.00000 -0.02646 -0.02672 1.66037 A21 1.76668 -0.00468 0.00000 -0.02364 -0.02383 1.74286 A22 1.73335 0.00160 0.00000 -0.01119 -0.01052 1.72282 A23 2.07109 0.00154 0.00000 0.00709 0.00661 2.07770 A24 2.07418 -0.00095 0.00000 0.01193 0.01131 2.08549 A25 2.01100 0.00114 0.00000 0.01329 0.01232 2.02331 A26 1.55786 0.00028 0.00000 0.02123 0.02064 1.57849 A27 1.76973 -0.00343 0.00000 -0.01386 -0.01363 1.75610 A28 1.68828 0.00225 0.00000 0.01135 0.01175 1.70003 A29 2.09475 0.00303 0.00000 -0.00230 -0.00219 2.09255 A30 2.11366 -0.00145 0.00000 -0.00405 -0.00420 2.10946 A31 2.02354 -0.00129 0.00000 -0.00028 -0.00043 2.02311 A32 2.06950 -0.00438 0.00000 -0.01026 -0.01037 2.05912 A33 2.11111 0.00161 0.00000 -0.00188 -0.00185 2.10925 A34 2.09312 0.00258 0.00000 0.01072 0.01071 2.10383 A35 2.04937 0.00208 0.00000 0.01276 0.01255 2.06191 A36 2.10469 -0.00022 0.00000 0.00194 0.00189 2.10658 A37 2.10979 -0.00190 0.00000 -0.00941 -0.00955 2.10024 A38 1.97695 -0.00279 0.00000 0.00033 0.00049 1.97744 A39 1.92313 0.00097 0.00000 0.00826 0.00812 1.93125 A40 1.87699 0.00057 0.00000 -0.00312 -0.00318 1.87381 A41 1.90615 0.00087 0.00000 0.01043 0.01012 1.91627 A42 1.91542 0.00108 0.00000 -0.00870 -0.00857 1.90685 A43 1.86153 -0.00057 0.00000 -0.00813 -0.00805 1.85348 A44 1.97669 0.00189 0.00000 0.00697 0.00681 1.98350 A45 1.87374 -0.00019 0.00000 0.00677 0.00679 1.88053 A46 1.92693 -0.00063 0.00000 -0.02216 -0.02199 1.90493 A47 1.91147 -0.00029 0.00000 0.00618 0.00621 1.91768 A48 1.86751 0.00018 0.00000 -0.01185 -0.01207 1.85544 A49 3.88816 0.00160 0.00000 0.01315 0.01302 3.90118 A50 2.12948 -0.00027 0.00000 0.02632 0.02628 2.15575 D1 -0.24316 0.00184 0.00000 0.10250 0.10224 -0.14092 D2 2.78140 0.00318 0.00000 0.16038 0.16026 2.94167 D3 0.23623 -0.00168 0.00000 -0.09397 -0.09374 0.14249 D4 -2.85947 -0.00202 0.00000 -0.11036 -0.11002 -2.96949 D5 0.16795 -0.00059 0.00000 -0.04937 -0.04924 0.11870 D6 2.74031 0.00059 0.00000 -0.02880 -0.02859 2.71172 D7 -1.60478 -0.00167 0.00000 -0.06241 -0.06240 -1.66719 D8 -2.58209 -0.00100 0.00000 -0.00760 -0.00768 -2.58977 D9 -0.00973 0.00018 0.00000 0.01296 0.01297 0.00324 D10 1.92836 -0.00208 0.00000 -0.02064 -0.02084 1.90753 D11 1.93619 0.00135 0.00000 -0.03313 -0.03374 1.90245 D12 -1.77463 0.00253 0.00000 -0.01256 -0.01310 -1.78773 D13 0.16346 0.00027 0.00000 -0.04617 -0.04690 0.11656 D14 -0.13772 0.00000 0.00000 0.04729 0.04773 -0.08998 D15 2.94541 0.00045 0.00000 0.06837 0.06859 3.01399 D16 -2.91184 0.00005 0.00000 0.08705 0.08735 -2.82449 D17 0.17129 0.00051 0.00000 0.10814 0.10820 0.27949 D18 1.75488 0.00287 0.00000 0.07756 0.07776 1.83264 D19 -1.44518 0.00332 0.00000 0.09865 0.09862 -1.34656 D20 -1.19149 -0.00025 0.00000 0.04996 0.05005 -1.14144 D21 0.91195 0.00257 0.00000 0.05097 0.05091 0.96285 D22 2.97558 0.00105 0.00000 0.05064 0.05049 3.02607 D23 1.05150 -0.00167 0.00000 0.04208 0.04228 1.09377 D24 -3.12826 0.00114 0.00000 0.04308 0.04313 -3.08512 D25 -1.06462 -0.00038 0.00000 0.04275 0.04271 -1.02191 D26 -3.09996 -0.00248 0.00000 0.03100 0.03136 -3.06859 D27 -0.99653 0.00033 0.00000 0.03201 0.03222 -0.96431 D28 1.06711 -0.00119 0.00000 0.03168 0.03180 1.09891 D29 0.15477 -0.00032 0.00000 -0.06956 -0.07002 0.08474 D30 -2.83848 -0.00223 0.00000 -0.14363 -0.14391 -2.98238 D31 2.77996 0.00016 0.00000 -0.05909 -0.05930 2.72066 D32 -0.21328 -0.00174 0.00000 -0.13317 -0.13318 -0.34647 D33 -1.81090 -0.00263 0.00000 -0.06920 -0.06921 -1.88011 D34 1.47904 -0.00454 0.00000 -0.14328 -0.14309 1.33595 D35 0.88448 0.00078 0.00000 0.04651 0.04656 0.93104 D36 -1.22796 0.00043 0.00000 0.05309 0.05262 -1.17534 D37 2.99200 0.00009 0.00000 0.04941 0.04943 3.04142 D38 -1.35511 0.00172 0.00000 0.05322 0.05320 -1.30191 D39 2.81564 0.00138 0.00000 0.05980 0.05926 2.87490 D40 0.75241 0.00103 0.00000 0.05613 0.05606 0.80847 D41 2.83716 0.00226 0.00000 0.04537 0.04500 2.88216 D42 0.72473 0.00191 0.00000 0.05195 0.05106 0.77579 D43 -1.33851 0.00157 0.00000 0.04827 0.04786 -1.29064 D44 -1.18974 0.00312 0.00000 0.00349 0.00394 -1.18580 D45 1.80432 0.00189 0.00000 -0.00667 -0.00639 1.79794 D46 0.67235 -0.00210 0.00000 -0.03829 -0.03829 0.63406 D47 -2.61677 -0.00332 0.00000 -0.04844 -0.04861 -2.66538 D48 -3.01357 0.00166 0.00000 0.02932 0.02954 -2.98403 D49 -0.01951 0.00043 0.00000 0.01916 0.01921 -0.00029 D50 1.17158 -0.00139 0.00000 -0.01061 -0.01113 1.16046 D51 -0.96944 -0.00125 0.00000 -0.03059 -0.03089 -1.00033 D52 -2.99200 -0.00140 0.00000 -0.02354 -0.02379 -3.01579 D53 -0.64497 0.00127 0.00000 0.03295 0.03291 -0.61206 D54 -2.78599 0.00141 0.00000 0.01298 0.01315 -2.77284 D55 1.47463 0.00125 0.00000 0.02002 0.02025 1.49488 D56 3.02185 -0.00171 0.00000 -0.03195 -0.03233 2.98952 D57 0.88083 -0.00157 0.00000 -0.05192 -0.05209 0.82873 D58 -1.14174 -0.00173 0.00000 -0.04488 -0.04500 -1.18674 D59 1.22381 -0.00347 0.00000 -0.01850 -0.01878 1.20502 D60 -1.70961 -0.00307 0.00000 -0.04552 -0.04569 -1.75530 D61 -0.56961 -0.00001 0.00000 -0.01466 -0.01486 -0.58447 D62 2.78016 0.00038 0.00000 -0.04167 -0.04176 2.73840 D63 2.92407 -0.00076 0.00000 0.00739 0.00711 2.93118 D64 -0.00935 -0.00037 0.00000 -0.01963 -0.01979 -0.02914 D65 -1.13081 0.00082 0.00000 -0.00363 -0.00307 -1.13388 D66 3.02071 0.00054 0.00000 0.01513 0.01559 3.03630 D67 0.54140 -0.00012 0.00000 0.01258 0.01258 0.55398 D68 -1.59026 -0.00040 0.00000 0.03133 0.03124 -1.55902 D69 -2.93475 0.00051 0.00000 -0.00908 -0.00906 -2.94382 D70 1.21677 0.00023 0.00000 0.00967 0.00960 1.22637 D71 -0.04693 0.00020 0.00000 0.02442 0.02441 -0.02252 D72 2.88585 0.00001 0.00000 0.05296 0.05264 2.93848 D73 -3.04256 0.00149 0.00000 0.03554 0.03579 -3.00677 D74 -0.10978 0.00131 0.00000 0.06409 0.06402 -0.04577 D75 0.05443 -0.00064 0.00000 -0.02308 -0.02298 0.03145 D76 2.15614 -0.00004 0.00000 -0.02550 -0.02542 2.13073 D77 -2.07505 -0.00037 0.00000 -0.04940 -0.04926 -2.12430 D78 2.20484 -0.00069 0.00000 -0.00443 -0.00444 2.20040 D79 -1.97664 -0.00010 0.00000 -0.00685 -0.00687 -1.98351 D80 0.07536 -0.00043 0.00000 -0.03075 -0.03071 0.04465 D81 -2.04344 -0.00027 0.00000 -0.01318 -0.01325 -2.05669 D82 0.05828 0.00033 0.00000 -0.01560 -0.01569 0.04259 D83 2.11027 0.00000 0.00000 -0.03949 -0.03953 2.07075 Item Value Threshold Converged? Maximum Force 0.029310 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.227477 0.001800 NO RMS Displacement 0.042902 0.001200 NO Predicted change in Energy=-5.473323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.004766 0.228687 0.027275 2 6 0 0.236255 2.397653 -0.479323 3 6 0 -0.898826 1.558326 -0.427668 4 1 0 0.308785 3.356207 -0.995411 5 1 0 -1.831148 1.698653 -0.981760 6 6 0 -0.389662 0.178449 -0.176713 7 8 0 -0.891925 -0.933698 -0.177984 8 6 0 1.430284 1.542022 -0.266978 9 8 0 2.637090 1.715338 -0.322964 10 6 0 -1.938013 2.001206 1.381935 11 6 0 0.346064 3.455800 1.449112 12 6 0 -2.024815 3.376414 1.142994 13 6 0 -0.844254 4.120514 1.164401 14 1 0 -2.965411 3.830837 0.800605 15 1 0 -0.834507 5.157573 0.797904 16 6 0 -0.946079 1.500691 2.374800 17 6 0 0.345738 2.305532 2.393449 18 1 0 -0.715995 0.415902 2.192884 19 1 0 -1.430916 1.553032 3.389882 20 1 0 0.512561 2.712915 3.431235 21 1 0 1.218689 1.632152 2.174595 22 1 0 1.320097 3.945779 1.287034 23 1 0 -2.825426 1.365859 1.224679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356196 0.000000 3 C 2.366130 1.412638 0.000000 4 H 3.363280 1.091070 2.238980 0.000000 5 H 3.349830 2.239464 1.093588 2.706840 0.000000 6 C 1.410165 2.325556 1.492075 3.355032 2.244327 7 O 2.233989 3.530084 2.504511 4.529147 2.908173 8 C 1.411559 1.484216 2.334703 2.253805 3.342511 9 O 2.235459 2.500801 3.540948 2.926711 4.516574 10 C 3.692813 2.889445 2.133241 3.540607 2.385375 11 C 3.587445 2.202407 2.944904 2.446836 3.706340 12 C 4.509032 2.949971 2.653352 3.165261 2.714216 13 C 4.456259 2.614877 3.017030 2.564850 3.383102 14 H 5.416256 3.734020 3.308132 3.764480 3.001597 15 H 5.317021 3.224129 3.802728 2.787117 4.015548 16 C 3.306760 3.216904 2.803459 4.046720 3.476929 17 C 3.216579 2.876333 3.172689 3.548191 4.061917 18 H 2.772351 3.460463 2.864586 4.456545 3.601026 19 H 4.358160 4.296928 3.854457 5.050623 4.392340 20 H 4.242711 3.932964 4.268047 4.477784 5.098650 21 H 2.574192 2.931629 3.355756 3.721455 4.389591 22 H 3.937410 2.586779 3.682900 2.565132 4.486351 23 H 4.171008 3.652686 2.545405 4.325918 2.442891 6 7 8 9 10 6 C 0.000000 7 O 1.220303 0.000000 8 C 2.275892 3.395551 0.000000 9 O 3.397741 4.415015 1.220473 0.000000 10 C 2.854683 3.484438 3.778251 4.890804 0.000000 11 C 3.731706 4.842288 2.789811 3.379091 2.708757 12 C 3.826530 4.648170 4.158211 5.161546 1.398508 13 C 4.188689 5.229658 3.724377 4.485184 2.394806 14 H 4.574885 5.287511 5.069570 6.093091 2.177393 15 H 5.093078 6.169217 4.397211 5.015707 3.394328 16 C 2.927139 3.527873 3.553561 4.490334 1.490043 17 C 3.416289 4.317023 2.972719 3.602432 2.516206 18 H 2.403720 2.733750 3.453343 4.388758 2.159665 19 H 3.961602 4.382237 4.643190 5.510012 2.118929 20 H 4.500535 5.319476 3.986225 4.427504 3.272838 21 H 3.198234 4.070984 2.452382 2.873427 3.275558 22 H 4.388463 5.554153 2.864462 3.049825 3.795477 23 H 3.050703 3.315698 4.512997 5.688270 1.102678 11 12 13 14 15 11 C 0.000000 12 C 2.391878 0.000000 13 C 1.392754 1.395660 0.000000 14 H 3.395156 1.099296 2.171536 0.000000 15 H 2.171141 2.169895 1.099957 2.510177 0.000000 16 C 2.519718 2.489850 2.887716 3.461989 3.983947 17 C 1.488250 2.886165 2.494153 3.978369 3.474605 18 H 3.304866 3.402926 3.846866 4.319733 4.944032 19 H 3.247271 2.953970 3.448028 3.774576 4.479594 20 H 2.123302 3.480597 2.993463 4.501806 3.837366 21 H 2.147903 3.824522 3.386469 4.922272 4.305750 22 H 1.102311 3.396080 2.174853 4.314557 2.519923 23 H 3.804810 2.165637 3.393642 2.505105 4.303835 16 17 18 19 20 16 C 0.000000 17 C 1.522139 0.000000 18 H 1.123743 2.176741 0.000000 19 H 1.126143 2.171551 1.799161 0.000000 20 H 2.170984 1.127294 2.884290 2.263656 0.000000 21 H 2.177977 1.124002 2.285301 2.916091 1.801613 22 H 3.506742 2.205434 4.174478 4.208952 2.601859 23 H 2.207466 3.507890 2.507896 2.582208 4.222038 21 22 23 21 H 0.000000 22 H 2.480105 0.000000 23 H 4.162706 4.883159 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 8 0 -1.998783 -0.006921 0.381967 2 6 0 -0.298512 -0.708804 -1.090479 3 6 0 -0.293387 0.703813 -1.096226 4 1 0 0.102625 -1.360115 -1.868501 5 1 0 0.018547 1.344818 -1.925529 6 6 0 -1.419523 1.131402 -0.215730 7 8 0 -1.958015 2.198688 0.029356 8 6 0 -1.418559 -1.144486 -0.219519 9 8 0 -1.938240 -2.216249 0.046582 10 6 0 1.418909 1.340129 0.005527 11 6 0 1.322943 -1.355655 0.252303 12 6 0 2.331598 0.577736 -0.730394 13 6 0 2.270111 -0.811510 -0.611724 14 1 0 2.973337 1.045592 -1.490482 15 1 0 2.830910 -1.453788 -1.306626 16 6 0 1.028860 0.883737 1.369270 17 6 0 0.952593 -0.631002 1.498338 18 1 0 0.049311 1.341547 1.675363 19 1 0 1.799135 1.279472 2.089179 20 1 0 1.654340 -0.968382 2.313517 21 1 0 -0.079221 -0.935280 1.824151 22 1 0 1.097763 -2.434619 0.237453 23 1 0 1.343357 2.424463 -0.179974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228481 0.8752005 0.6742163 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 470.4447892418 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) = -0.487771054212E-01 A.U. after 15 cycles Convg = 0.6235D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000363963 -0.000354665 -0.003937618 2 6 -0.000868408 -0.000073668 0.003221551 3 6 0.001858615 0.001208933 0.000455118 4 1 0.000475889 -0.000658047 -0.001568861 5 1 0.000430949 0.000642285 -0.000465613 6 6 0.000210324 -0.000508503 -0.002182312 7 8 -0.000677243 0.000413404 0.003205453 8 6 -0.000329128 -0.000701711 -0.000098269 9 8 0.000117525 0.000622251 0.002169754 10 6 -0.002190561 0.001599535 0.002204958 11 6 0.000187178 -0.000216532 -0.001412480 12 6 -0.000133420 -0.001088661 0.000037067 13 6 -0.000725345 0.000940403 -0.000647595 14 1 0.000250909 -0.000315342 -0.000724139 15 1 -0.000130950 0.000216454 0.000857699 16 6 0.000875182 -0.000393836 0.000232019 17 6 0.000810114 -0.000603776 0.000448840 18 1 -0.000399532 -0.000045425 -0.000277131 19 1 0.000032916 0.000204655 -0.000011094 20 1 -0.000129109 0.000172530 -0.001030964 21 1 0.000277005 -0.000419498 0.000078543 22 1 -0.000363016 0.000345419 0.000080470 23 1 0.000784070 -0.000986205 -0.000635395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937618 RMS 0.001093864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001638677 RMS 0.000463033 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07337 0.00132 0.00216 0.00546 0.01031 Eigenvalues --- 0.01130 0.01242 0.01585 0.02033 0.02152 Eigenvalues --- 0.02359 0.02606 0.02691 0.02944 0.03202 Eigenvalues --- 0.03232 0.03312 0.03637 0.03901 0.04018 Eigenvalues --- 0.04432 0.04440 0.04646 0.04871 0.06296 Eigenvalues --- 0.06833 0.07093 0.07547 0.07994 0.08127 Eigenvalues --- 0.08782 0.10006 0.10356 0.10900 0.12044 Eigenvalues --- 0.12711 0.14174 0.15326 0.16594 0.22928 Eigenvalues --- 0.26060 0.26778 0.28824 0.29401 0.29739 Eigenvalues --- 0.31340 0.32458 0.33300 0.33801 0.35194 Eigenvalues --- 0.35680 0.36056 0.36403 0.37480 0.39464 Eigenvalues --- 0.41468 0.46540 0.47371 0.51240 0.52235 Eigenvalues --- 0.82416 1.10701 1.11531 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D68 D61 1 0.59402 0.57181 -0.15572 -0.13195 0.13078 D62 D67 D8 D6 D46 1 0.13074 -0.12499 -0.12448 0.11662 -0.11478 RFO step: Lambda0=1.238180448D-07 Lambda=-3.12588353D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04812008 RMS(Int)= 0.00200390 Iteration 2 RMS(Cart)= 0.00266274 RMS(Int)= 0.00052875 Iteration 3 RMS(Cart)= 0.00000757 RMS(Int)= 0.00052871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66483 -0.00059 0.00000 -0.00388 -0.00401 2.66082 R2 2.66746 -0.00015 0.00000 -0.00399 -0.00407 2.66339 R3 2.66950 -0.00123 0.00000 -0.00401 -0.00434 2.66516 R4 2.06182 0.00020 0.00000 0.00199 0.00199 2.06382 R5 2.80476 0.00000 0.00000 0.00792 0.00799 2.81275 R6 4.16195 -0.00076 0.00000 -0.06285 -0.06286 4.09908 R7 2.06658 -0.00005 0.00000 -0.00107 -0.00107 2.06551 R8 2.81961 -0.00026 0.00000 -0.00827 -0.00826 2.81135 R9 4.03124 0.00031 0.00000 0.06754 0.06728 4.09852 R10 2.30604 -0.00010 0.00000 0.00025 0.00025 2.30629 R11 2.30636 0.00011 0.00000 0.00005 0.00005 2.30641 R12 2.64280 -0.00074 0.00000 -0.00997 -0.00989 2.63290 R13 2.81577 0.00021 0.00000 0.00157 0.00185 2.81762 R14 2.08376 0.00003 0.00000 -0.00015 -0.00015 2.08361 R15 2.63192 0.00090 0.00000 0.00967 0.00970 2.64163 R16 2.81238 0.00049 0.00000 0.02139 0.02138 2.83376 R17 2.08307 -0.00018 0.00000 -0.00056 -0.00056 2.08251 R18 2.63742 0.00021 0.00000 0.00004 0.00016 2.63757 R19 2.07737 -0.00012 0.00000 0.00074 0.00074 2.07810 R20 2.07862 -0.00008 0.00000 -0.00247 -0.00247 2.07615 R21 2.87643 0.00000 0.00000 -0.00239 -0.00204 2.87439 R22 2.12357 0.00001 0.00000 0.00007 0.00007 2.12363 R23 2.12810 -0.00001 0.00000 -0.00164 -0.00164 2.12646 R24 2.13028 -0.00091 0.00000 -0.01460 -0.01460 2.11568 R25 2.12406 0.00045 0.00000 0.00639 0.00639 2.13044 A1 1.87662 0.00035 0.00000 0.01361 0.01038 1.88700 A2 2.20521 -0.00009 0.00000 -0.00746 -0.00719 2.19802 A3 1.87409 0.00000 0.00000 -0.00841 -0.00951 1.86458 A4 1.86869 0.00002 0.00000 -0.00886 -0.00968 1.85901 A5 2.11842 0.00005 0.00000 -0.00642 -0.00720 2.11122 A6 1.55955 0.00023 0.00000 0.02318 0.02347 1.58303 A7 1.68262 -0.00020 0.00000 0.03723 0.03827 1.72089 A8 2.20218 -0.00016 0.00000 -0.00217 -0.00181 2.20037 A9 1.85608 0.00047 0.00000 0.01544 0.01472 1.87080 A10 1.87454 0.00030 0.00000 0.01224 0.01142 1.88595 A11 2.08841 -0.00013 0.00000 0.00265 0.00250 2.09092 A12 1.55866 0.00003 0.00000 -0.00610 -0.00579 1.55286 A13 1.78806 -0.00075 0.00000 -0.03864 -0.03784 1.75021 A14 1.90585 -0.00035 0.00000 -0.00331 -0.00596 1.89989 A15 2.02597 0.00027 0.00000 0.00160 0.00207 2.02804 A16 2.34929 0.00012 0.00000 0.00548 0.00595 2.35524 A17 1.90041 -0.00030 0.00000 0.00406 0.00195 1.90236 A18 2.02613 0.00022 0.00000 0.00016 0.00103 2.02716 A19 2.35611 0.00008 0.00000 -0.00331 -0.00246 2.35365 A20 1.66037 -0.00010 0.00000 -0.03091 -0.03094 1.62943 A21 1.74286 -0.00051 0.00000 0.00147 0.00138 1.74424 A22 1.72282 -0.00007 0.00000 -0.02674 -0.02628 1.69655 A23 2.07770 0.00048 0.00000 0.01204 0.01161 2.08931 A24 2.08549 -0.00001 0.00000 0.01838 0.01747 2.10296 A25 2.02331 -0.00016 0.00000 -0.00409 -0.00454 2.01878 A26 1.57849 0.00049 0.00000 0.04402 0.04410 1.62259 A27 1.75610 -0.00049 0.00000 -0.01431 -0.01490 1.74120 A28 1.70003 0.00006 0.00000 0.00230 0.00249 1.70252 A29 2.09255 0.00019 0.00000 0.00539 0.00511 2.09766 A30 2.10946 -0.00005 0.00000 -0.00632 -0.00670 2.10276 A31 2.02311 -0.00016 0.00000 -0.01088 -0.01077 2.01234 A32 2.05912 0.00041 0.00000 0.00513 0.00503 2.06415 A33 2.10925 -0.00027 0.00000 0.00092 0.00096 2.11021 A34 2.10383 -0.00015 0.00000 -0.00689 -0.00686 2.09697 A35 2.06191 -0.00064 0.00000 -0.01053 -0.01068 2.05123 A36 2.10658 0.00030 0.00000 0.00018 0.00025 2.10683 A37 2.10024 0.00034 0.00000 0.01052 0.01058 2.11082 A38 1.97744 -0.00021 0.00000 -0.00417 -0.00421 1.97323 A39 1.93125 -0.00014 0.00000 -0.01496 -0.01492 1.91633 A40 1.87381 -0.00004 0.00000 -0.00198 -0.00200 1.87181 A41 1.91627 0.00021 0.00000 0.00210 0.00186 1.91813 A42 1.90685 0.00014 0.00000 0.00813 0.00824 1.91509 A43 1.85348 0.00005 0.00000 0.01225 0.01220 1.86568 A44 1.98350 0.00000 0.00000 -0.00430 -0.00451 1.97899 A45 1.88053 -0.00028 0.00000 -0.01612 -0.01599 1.86454 A46 1.90493 0.00007 0.00000 0.01219 0.01223 1.91716 A47 1.91768 -0.00012 0.00000 -0.00060 -0.00052 1.91716 A48 1.85544 0.00016 0.00000 0.00808 0.00797 1.86341 A49 3.90118 -0.00012 0.00000 -0.00490 -0.00503 3.89615 A50 2.15575 0.00014 0.00000 -0.00167 -0.00174 2.15401 D1 -0.14092 0.00107 0.00000 0.13185 0.13204 -0.00888 D2 2.94167 0.00164 0.00000 0.18556 0.18589 3.12756 D3 0.14249 -0.00105 0.00000 -0.12626 -0.12705 0.01544 D4 -2.96949 -0.00123 0.00000 -0.15177 -0.15272 -3.12220 D5 0.11870 -0.00037 0.00000 -0.07869 -0.07868 0.04003 D6 2.71172 -0.00005 0.00000 -0.04775 -0.04782 2.66390 D7 -1.66719 -0.00057 0.00000 -0.07954 -0.07941 -1.74660 D8 -2.58977 -0.00030 0.00000 -0.02382 -0.02364 -2.61341 D9 0.00324 0.00001 0.00000 0.00713 0.00722 0.01046 D10 1.90753 -0.00051 0.00000 -0.02467 -0.02438 1.88315 D11 1.90245 -0.00009 0.00000 -0.05868 -0.05887 1.84358 D12 -1.78773 0.00022 0.00000 -0.02774 -0.02801 -1.81574 D13 0.11656 -0.00030 0.00000 -0.05953 -0.05961 0.05695 D14 -0.08998 0.00066 0.00000 0.07368 0.07370 -0.01628 D15 3.01399 0.00089 0.00000 0.10621 0.10632 3.12031 D16 -2.82449 0.00076 0.00000 0.12552 0.12537 -2.69911 D17 0.27949 0.00099 0.00000 0.15806 0.15799 0.43748 D18 1.83264 0.00061 0.00000 0.07613 0.07527 1.90791 D19 -1.34656 0.00083 0.00000 0.10867 0.10788 -1.23868 D20 -1.14144 0.00029 0.00000 0.05362 0.05337 -1.08806 D21 0.96285 0.00053 0.00000 0.06721 0.06652 1.02937 D22 3.02607 0.00026 0.00000 0.05292 0.05232 3.07839 D23 1.09377 0.00029 0.00000 0.05246 0.05239 1.14616 D24 -3.08512 0.00053 0.00000 0.06606 0.06553 -3.01959 D25 -1.02191 0.00026 0.00000 0.05176 0.05133 -0.97057 D26 -3.06859 0.00035 0.00000 0.05096 0.05184 -3.01676 D27 -0.96431 0.00059 0.00000 0.06455 0.06499 -0.89932 D28 1.09891 0.00032 0.00000 0.05026 0.05079 1.14970 D29 0.08474 -0.00067 0.00000 -0.08618 -0.08612 -0.00138 D30 -2.98238 -0.00139 0.00000 -0.15367 -0.15406 -3.13644 D31 2.72066 -0.00041 0.00000 -0.05986 -0.05955 2.66111 D32 -0.34647 -0.00113 0.00000 -0.12735 -0.12748 -0.47395 D33 -1.88011 -0.00086 0.00000 -0.08944 -0.08820 -1.96831 D34 1.33595 -0.00158 0.00000 -0.15693 -0.15614 1.17981 D35 0.93104 0.00031 0.00000 0.05528 0.05550 0.98654 D36 -1.17534 -0.00006 0.00000 0.05040 0.05090 -1.12443 D37 3.04142 0.00026 0.00000 0.06179 0.06246 3.10388 D38 -1.30191 0.00040 0.00000 0.05717 0.05710 -1.24480 D39 2.87490 0.00003 0.00000 0.05229 0.05251 2.92741 D40 0.80847 0.00036 0.00000 0.06369 0.06406 0.87254 D41 2.88216 0.00061 0.00000 0.06040 0.05960 2.94177 D42 0.77579 0.00024 0.00000 0.05552 0.05501 0.83080 D43 -1.29064 0.00057 0.00000 0.06691 0.06656 -1.22408 D44 -1.18580 0.00018 0.00000 -0.01008 -0.00987 -1.19567 D45 1.79794 0.00004 0.00000 -0.01672 -0.01662 1.78131 D46 0.63406 -0.00036 0.00000 -0.02396 -0.02426 0.60980 D47 -2.66538 -0.00050 0.00000 -0.03060 -0.03101 -2.69640 D48 -2.98403 0.00032 0.00000 0.03570 0.03620 -2.94783 D49 -0.00029 0.00018 0.00000 0.02907 0.02945 0.02916 D50 1.16046 -0.00015 0.00000 -0.04834 -0.04876 1.11169 D51 -1.00033 -0.00017 0.00000 -0.03649 -0.03686 -1.03718 D52 -3.01579 -0.00013 0.00000 -0.04209 -0.04242 -3.05822 D53 -0.61206 0.00013 0.00000 -0.01625 -0.01632 -0.62837 D54 -2.77284 0.00011 0.00000 -0.00440 -0.00441 -2.77725 D55 1.49488 0.00016 0.00000 -0.01000 -0.00998 1.48490 D56 2.98952 -0.00056 0.00000 -0.07965 -0.07960 2.90991 D57 0.82873 -0.00058 0.00000 -0.06780 -0.06769 0.76104 D58 -1.18674 -0.00053 0.00000 -0.07340 -0.07326 -1.26000 D59 1.20502 -0.00032 0.00000 -0.01046 -0.01064 1.19439 D60 -1.75530 -0.00037 0.00000 -0.01254 -0.01266 -1.76796 D61 -0.58447 -0.00006 0.00000 -0.02057 -0.02053 -0.60500 D62 2.73840 -0.00011 0.00000 -0.02265 -0.02255 2.71584 D63 2.93118 0.00004 0.00000 0.01827 0.01816 2.94935 D64 -0.02914 -0.00001 0.00000 0.01619 0.01614 -0.01300 D65 -1.13388 -0.00047 0.00000 -0.06465 -0.06439 -1.19827 D66 3.03630 -0.00036 0.00000 -0.06598 -0.06581 2.97049 D67 0.55398 -0.00014 0.00000 -0.01986 -0.01988 0.53410 D68 -1.55902 -0.00003 0.00000 -0.02118 -0.02130 -1.58032 D69 -2.94382 -0.00022 0.00000 -0.05611 -0.05604 -2.99985 D70 1.22637 -0.00012 0.00000 -0.05743 -0.05746 1.16891 D71 -0.02252 0.00041 0.00000 0.04426 0.04423 0.02171 D72 2.93848 0.00045 0.00000 0.04522 0.04514 2.98362 D73 -3.00677 0.00056 0.00000 0.05014 0.05020 -2.95657 D74 -0.04577 0.00060 0.00000 0.05110 0.05111 0.00534 D75 0.03145 0.00005 0.00000 0.03399 0.03394 0.06539 D76 2.13073 -0.00026 0.00000 0.01927 0.01922 2.14995 D77 -2.12430 -0.00009 0.00000 0.03566 0.03568 -2.08862 D78 2.20040 -0.00012 0.00000 0.01297 0.01286 2.21326 D79 -1.98351 -0.00043 0.00000 -0.00175 -0.00185 -1.98536 D80 0.04465 -0.00026 0.00000 0.01463 0.01461 0.05926 D81 -2.05669 0.00014 0.00000 0.03355 0.03350 -2.02319 D82 0.04259 -0.00017 0.00000 0.01883 0.01878 0.06137 D83 2.07075 0.00000 0.00000 0.03522 0.03524 2.10599 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.245633 0.001800 NO RMS Displacement 0.047944 0.001200 NO Predicted change in Energy=-2.201259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.982945 0.190773 -0.076543 2 6 0 0.276733 2.408064 -0.467132 3 6 0 -0.874070 1.593101 -0.443694 4 1 0 0.384973 3.348799 -1.011226 5 1 0 -1.801332 1.772932 -0.993733 6 6 0 -0.420007 0.198214 -0.195963 7 8 0 -0.975827 -0.882756 -0.086251 8 6 0 1.444405 1.511411 -0.247993 9 8 0 2.653286 1.670152 -0.192980 10 6 0 -1.939434 1.987231 1.403881 11 6 0 0.321096 3.466824 1.425546 12 6 0 -2.048337 3.352051 1.145780 13 6 0 -0.885742 4.124014 1.169149 14 1 0 -2.991020 3.784253 0.779913 15 1 0 -0.894595 5.168934 0.829891 16 6 0 -0.933131 1.499713 2.390201 17 6 0 0.359462 2.301179 2.368144 18 1 0 -0.712971 0.413540 2.204093 19 1 0 -1.404905 1.567794 3.409532 20 1 0 0.567396 2.715193 3.387353 21 1 0 1.224144 1.625845 2.108842 22 1 0 1.282237 3.985564 1.278722 23 1 0 -2.791951 1.313020 1.218454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359591 0.000000 3 C 2.355807 1.410340 0.000000 4 H 3.347287 1.092125 2.233776 0.000000 5 H 3.331165 2.235857 1.093022 2.695106 0.000000 6 C 1.408045 2.332899 1.487701 3.352437 2.241480 7 O 2.233685 3.541676 2.503595 4.540200 2.925348 8 C 1.409406 1.488444 2.328153 2.254089 3.340558 9 O 2.234314 2.503532 3.537094 2.938133 4.527184 10 C 3.736203 2.930732 2.168842 3.617939 2.411131 11 C 3.664264 2.169141 2.904018 2.440465 3.636878 12 C 4.547134 2.983044 2.645607 3.251721 2.670608 13 C 4.529252 2.640692 3.001153 2.640021 3.323245 14 H 5.425773 3.758621 3.283267 3.846444 2.933699 15 H 5.397116 3.267520 3.795922 2.887888 3.959875 16 C 3.386665 3.233145 2.836049 4.089771 3.504203 17 C 3.289231 2.838496 3.151096 3.538121 4.031165 18 H 2.850799 3.477511 2.903118 4.489934 3.641232 19 H 4.444179 4.308420 3.889701 5.091045 4.425831 20 H 4.306269 3.877612 4.244271 4.447723 5.068792 21 H 2.625551 2.853962 3.304394 3.661640 4.336026 22 H 4.040638 2.558818 3.652431 2.540554 4.423594 23 H 4.145636 3.668398 2.553322 4.382775 2.467107 6 7 8 9 10 6 C 0.000000 7 O 1.220437 0.000000 8 C 2.281058 3.408184 0.000000 9 O 3.407601 4.438377 1.220499 0.000000 10 C 2.840553 3.374294 3.795453 4.872739 0.000000 11 C 3.723217 4.783972 2.808238 3.359579 2.701789 12 C 3.794526 4.538917 4.186861 5.169751 1.393273 13 C 4.182386 5.162547 3.776715 4.516808 2.393995 14 H 4.519084 5.156765 5.088752 6.105255 2.173582 15 H 5.097614 6.121182 4.473280 5.086767 3.397703 16 C 2.940313 3.436684 3.551462 4.423150 1.491022 17 C 3.406565 4.236094 2.940240 3.495595 2.512626 18 H 2.427439 2.644835 3.445623 4.319343 2.149664 19 H 3.980624 4.290664 4.636727 5.427475 2.117613 20 H 4.488909 5.233804 3.928611 4.273387 3.278458 21 H 3.170724 3.993919 2.369870 2.709760 3.261257 22 H 4.406399 5.537377 2.911802 3.067053 3.793173 23 H 2.978169 3.134006 4.487376 5.636515 1.102601 11 12 13 14 15 11 C 0.000000 12 C 2.388651 0.000000 13 C 1.397889 1.395744 0.000000 14 H 3.389353 1.099686 2.167750 0.000000 15 H 2.174830 2.175310 1.098650 2.512934 0.000000 16 C 2.524514 2.494680 2.894853 3.470888 3.987384 17 C 1.499564 2.897585 2.512140 3.993459 3.487534 18 H 3.316320 3.396775 3.855980 4.310395 4.953301 19 H 3.243701 2.953329 3.438475 3.787262 4.459055 20 H 2.115255 3.503184 3.002801 4.539158 3.833911 21 H 2.161388 3.823142 3.402278 4.918576 4.321834 22 H 1.102016 3.392895 2.175156 4.306978 2.518017 23 H 3.791151 2.171610 3.396727 2.517726 4.314976 16 17 18 19 20 16 C 0.000000 17 C 1.521062 0.000000 18 H 1.123779 2.177202 0.000000 19 H 1.125274 2.176082 1.806698 0.000000 20 H 2.173312 1.119568 2.887395 2.281882 0.000000 21 H 2.179199 1.127382 2.287175 2.933779 1.803494 22 H 3.510369 2.208054 4.194821 4.196033 2.563428 23 H 2.205235 3.497092 2.470366 2.605692 4.237384 21 22 23 21 H 0.000000 22 H 2.502149 0.000000 23 H 4.125491 4.872897 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 8 0 -2.073131 0.055008 0.269113 2 6 0 -0.313480 -0.731885 -1.091806 3 6 0 -0.270338 0.677626 -1.113678 4 1 0 0.040079 -1.396330 -1.883163 5 1 0 0.089851 1.297747 -1.938549 6 6 0 -1.381562 1.164901 -0.252865 7 8 0 -1.801018 2.263440 0.073842 8 6 0 -1.463080 -1.114556 -0.227254 9 8 0 -1.964550 -2.171683 0.120063 10 6 0 1.437576 1.316238 0.060663 11 6 0 1.298752 -1.377978 0.207596 12 6 0 2.340059 0.572364 -0.696561 13 6 0 2.282175 -0.819745 -0.614201 14 1 0 2.973251 1.054891 -1.455207 15 1 0 2.867347 -1.450826 -1.297092 16 6 0 1.022198 0.826509 1.406313 17 6 0 0.895139 -0.687628 1.476139 18 1 0 0.049964 1.306030 1.702455 19 1 0 1.797413 1.176980 2.142827 20 1 0 1.555479 -1.087455 2.287016 21 1 0 -0.161654 -0.970878 1.748077 22 1 0 1.088549 -2.459189 0.172427 23 1 0 1.324675 2.399840 -0.109008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206574 0.8811838 0.6759817 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 470.6623459584 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) = -0.500468056080E-01 A.U. after 16 cycles Convg = 0.2745D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001982925 -0.001396467 0.000564918 2 6 -0.000457108 -0.000551366 0.002732195 3 6 -0.003142784 0.000384339 -0.000490922 4 1 0.000483695 -0.000146939 -0.000022275 5 1 0.000093568 0.000705591 -0.000077069 6 6 0.000180399 0.000883188 -0.000603628 7 8 -0.000070397 -0.000269133 0.000073046 8 6 -0.000080152 0.000837782 -0.001220416 9 8 -0.000080868 -0.000102482 0.000129939 10 6 -0.000288845 -0.002481207 0.000237954 11 6 -0.000449547 -0.002841586 0.002318677 12 6 -0.001131347 0.002533461 -0.000411807 13 6 0.004197891 -0.004408505 0.000623047 14 1 -0.000224173 -0.000342277 0.000006578 15 1 -0.000353161 0.000206476 0.000158018 16 6 0.000043916 0.000976743 -0.002675646 17 6 -0.000064734 0.004185619 -0.007496430 18 1 0.000020062 -0.000323271 0.000998515 19 1 0.000576178 -0.000169164 0.000270028 20 1 0.000290499 0.000287406 0.003465457 21 1 -0.001331835 0.001557572 0.001463167 22 1 -0.000051235 0.000188840 -0.000187532 23 1 -0.000142949 0.000285379 0.000144184 ------------------------------------------------------------------- Cartesian Forces: Max 0.007496430 RMS 0.001687168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005771197 RMS 0.000792652 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 26 27 29 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07433 -0.00248 0.00285 0.00775 0.01031 Eigenvalues --- 0.01122 0.01240 0.01590 0.02044 0.02145 Eigenvalues --- 0.02378 0.02602 0.02677 0.02966 0.03186 Eigenvalues --- 0.03234 0.03398 0.03614 0.03906 0.04043 Eigenvalues --- 0.04436 0.04569 0.04676 0.04939 0.06270 Eigenvalues --- 0.06947 0.07103 0.07533 0.08058 0.08167 Eigenvalues --- 0.08779 0.10023 0.10353 0.10912 0.12058 Eigenvalues --- 0.12665 0.14199 0.15346 0.16709 0.22904 Eigenvalues --- 0.26105 0.27411 0.28803 0.29495 0.29851 Eigenvalues --- 0.31415 0.32459 0.33309 0.33839 0.35191 Eigenvalues --- 0.35694 0.36068 0.36444 0.37542 0.39518 Eigenvalues --- 0.41507 0.46886 0.47452 0.51874 0.52306 Eigenvalues --- 0.82494 1.10707 1.11533 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D61 1 0.59521 0.57463 -0.15313 0.13316 0.13166 D68 D67 D8 D6 D53 1 -0.12948 -0.12313 -0.12305 0.11476 0.11472 RFO step: Lambda0=3.705632764D-06 Lambda=-2.51837523D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08591549 RMS(Int)= 0.00301953 Iteration 2 RMS(Cart)= 0.00390190 RMS(Int)= 0.00077563 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00077562 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66082 0.00137 0.00000 0.00285 0.00262 2.66344 R2 2.66339 0.00027 0.00000 -0.00080 -0.00090 2.66249 R3 2.66516 0.00065 0.00000 0.00291 0.00261 2.66777 R4 2.06382 -0.00007 0.00000 0.00045 0.00045 2.06426 R5 2.81275 0.00010 0.00000 0.00090 0.00107 2.81382 R6 4.09908 -0.00055 0.00000 -0.02140 -0.02145 4.07764 R7 2.06551 0.00008 0.00000 -0.00209 -0.00209 2.06342 R8 2.81135 0.00069 0.00000 -0.00260 -0.00265 2.80869 R9 4.09852 -0.00065 0.00000 0.01291 0.01269 4.11120 R10 2.30629 0.00028 0.00000 0.00031 0.00031 2.30660 R11 2.30641 -0.00009 0.00000 0.00015 0.00015 2.30655 R12 2.63290 0.00048 0.00000 0.01029 0.01058 2.64349 R13 2.81762 -0.00075 0.00000 -0.00151 -0.00147 2.81615 R14 2.08361 -0.00009 0.00000 -0.00022 -0.00022 2.08340 R15 2.64163 -0.00326 0.00000 0.00277 0.00322 2.64485 R16 2.83376 -0.00577 0.00000 -0.00131 -0.00159 2.83218 R17 2.08251 0.00007 0.00000 0.00049 0.00049 2.08300 R18 2.63757 0.00033 0.00000 -0.00214 -0.00135 2.63622 R19 2.07810 0.00006 0.00000 0.00065 0.00065 2.07876 R20 2.07615 0.00015 0.00000 0.00138 0.00138 2.07752 R21 2.87439 0.00053 0.00000 -0.00033 -0.00065 2.87374 R22 2.12363 0.00015 0.00000 0.00089 0.00089 2.12452 R23 2.12646 -0.00001 0.00000 0.00172 0.00172 2.12818 R24 2.11568 0.00332 0.00000 0.00410 0.00410 2.11978 R25 2.13044 -0.00229 0.00000 -0.00040 -0.00040 2.13004 A1 1.88700 -0.00106 0.00000 -0.00391 -0.00424 1.88276 A2 2.19802 -0.00004 0.00000 -0.00839 -0.00817 2.18985 A3 1.86458 0.00046 0.00000 -0.00232 -0.00267 1.86191 A4 1.85901 0.00036 0.00000 0.02584 0.02288 1.88188 A5 2.11122 -0.00056 0.00000 -0.00708 -0.00749 2.10373 A6 1.58303 -0.00028 0.00000 -0.02339 -0.02213 1.56090 A7 1.72089 0.00016 0.00000 0.03877 0.03981 1.76070 A8 2.20037 0.00034 0.00000 -0.01334 -0.01327 2.18710 A9 1.87080 -0.00091 0.00000 -0.00010 -0.00007 1.87072 A10 1.88595 -0.00037 0.00000 -0.01842 -0.02141 1.86454 A11 2.09092 0.00050 0.00000 0.02201 0.02201 2.11293 A12 1.55286 -0.00010 0.00000 0.03313 0.03457 1.58743 A13 1.75021 0.00078 0.00000 -0.03439 -0.03357 1.71665 A14 1.89989 0.00089 0.00000 0.00266 0.00240 1.90229 A15 2.02804 -0.00052 0.00000 -0.00152 -0.00139 2.02664 A16 2.35524 -0.00037 0.00000 -0.00111 -0.00099 2.35425 A17 1.90236 0.00061 0.00000 0.00344 0.00353 1.90589 A18 2.02716 -0.00043 0.00000 -0.00234 -0.00238 2.02478 A19 2.35365 -0.00017 0.00000 -0.00112 -0.00117 2.35248 A20 1.62943 -0.00020 0.00000 -0.02007 -0.02044 1.60899 A21 1.74424 0.00013 0.00000 -0.00419 -0.00476 1.73948 A22 1.69655 0.00008 0.00000 0.00973 0.01057 1.70712 A23 2.08931 -0.00114 0.00000 0.01291 0.01208 2.10138 A24 2.10296 0.00028 0.00000 -0.00052 -0.00007 2.10289 A25 2.01878 0.00085 0.00000 -0.00629 -0.00594 2.01284 A26 1.62259 -0.00082 0.00000 0.01151 0.01119 1.63378 A27 1.74120 0.00081 0.00000 0.00878 0.00792 1.74911 A28 1.70252 0.00023 0.00000 -0.01835 -0.01748 1.68504 A29 2.09766 -0.00029 0.00000 -0.01334 -0.01410 2.08355 A30 2.10276 0.00003 0.00000 -0.00449 -0.00411 2.09865 A31 2.01234 0.00018 0.00000 0.01661 0.01719 2.02953 A32 2.06415 -0.00151 0.00000 -0.00181 -0.00284 2.06131 A33 2.11021 0.00028 0.00000 0.00095 0.00146 2.11167 A34 2.09697 0.00121 0.00000 0.00035 0.00082 2.09779 A35 2.05123 0.00203 0.00000 0.00452 0.00364 2.05487 A36 2.10683 -0.00061 0.00000 -0.00020 0.00021 2.10704 A37 2.11082 -0.00135 0.00000 -0.00250 -0.00213 2.10868 A38 1.97323 0.00024 0.00000 0.01100 0.00786 1.98109 A39 1.91633 0.00044 0.00000 0.00789 0.00893 1.92526 A40 1.87181 0.00017 0.00000 0.00156 0.00239 1.87420 A41 1.91813 -0.00001 0.00000 -0.00181 -0.00133 1.91680 A42 1.91509 -0.00058 0.00000 -0.00190 -0.00069 1.91441 A43 1.86568 -0.00028 0.00000 -0.01839 -0.01887 1.84681 A44 1.97899 0.00067 0.00000 -0.00202 -0.00491 1.97409 A45 1.86454 0.00050 0.00000 0.00665 0.00748 1.87202 A46 1.91716 -0.00061 0.00000 -0.00832 -0.00743 1.90973 A47 1.91716 0.00006 0.00000 0.00508 0.00636 1.92351 A48 1.86341 -0.00045 0.00000 -0.00025 -0.00096 1.86245 A49 3.89615 0.00073 0.00000 0.00307 0.00145 3.89760 A50 2.15401 0.00021 0.00000 0.00090 0.00070 2.15471 D1 -0.00888 -0.00005 0.00000 -0.03923 -0.03859 -0.04747 D2 3.12756 -0.00002 0.00000 -0.03401 -0.03303 3.09453 D3 0.01544 0.00018 0.00000 0.02646 0.02576 0.04120 D4 -3.12220 0.00012 0.00000 0.03031 0.02936 -3.09284 D5 0.04003 -0.00015 0.00000 -0.08345 -0.08335 -0.04332 D6 2.66390 -0.00021 0.00000 -0.05905 -0.05868 2.60522 D7 -1.74660 0.00011 0.00000 -0.10595 -0.10533 -1.85192 D8 -2.61341 0.00026 0.00000 -0.04498 -0.04528 -2.65869 D9 0.01046 0.00020 0.00000 -0.02058 -0.02061 -0.01015 D10 1.88315 0.00053 0.00000 -0.06748 -0.06726 1.81589 D11 1.84358 -0.00024 0.00000 -0.09735 -0.09807 1.74551 D12 -1.81574 -0.00030 0.00000 -0.07295 -0.07339 -1.88913 D13 0.05695 0.00003 0.00000 -0.11984 -0.12004 -0.06309 D14 -0.01628 -0.00025 0.00000 -0.00284 -0.00245 -0.01874 D15 3.12031 -0.00018 0.00000 -0.00772 -0.00702 3.11330 D16 -2.69911 -0.00002 0.00000 0.03384 0.03367 -2.66544 D17 0.43748 0.00006 0.00000 0.02896 0.02911 0.46659 D18 1.90791 0.00033 0.00000 0.03909 0.03717 1.94508 D19 -1.23868 0.00040 0.00000 0.03421 0.03261 -1.20607 D20 -1.08806 0.00028 0.00000 0.10227 0.10297 -0.98509 D21 1.02937 -0.00008 0.00000 0.09269 0.09250 1.12187 D22 3.07839 0.00037 0.00000 0.10728 0.10763 -3.09717 D23 1.14616 0.00022 0.00000 0.09065 0.09103 1.23719 D24 -3.01959 -0.00013 0.00000 0.08107 0.08056 -2.93904 D25 -0.97057 0.00031 0.00000 0.09566 0.09568 -0.87489 D26 -3.01676 -0.00038 0.00000 0.08327 0.08313 -2.93362 D27 -0.89932 -0.00073 0.00000 0.07369 0.07266 -0.82666 D28 1.14970 -0.00029 0.00000 0.08828 0.08779 1.23749 D29 -0.00138 -0.00010 0.00000 0.03755 0.03724 0.03586 D30 -3.13644 -0.00013 0.00000 0.03093 0.03018 -3.10626 D31 2.66111 -0.00017 0.00000 0.04821 0.04858 2.70969 D32 -0.47395 -0.00021 0.00000 0.04159 0.04153 -0.43242 D33 -1.96831 0.00029 0.00000 0.07192 0.07393 -1.89438 D34 1.17981 0.00025 0.00000 0.06529 0.06688 1.24669 D35 0.98654 0.00014 0.00000 0.10632 0.10545 1.09200 D36 -1.12443 0.00134 0.00000 0.09856 0.09854 -1.02589 D37 3.10388 0.00040 0.00000 0.10353 0.10308 -3.07623 D38 -1.24480 -0.00010 0.00000 0.11171 0.11120 -1.13361 D39 2.92741 0.00110 0.00000 0.10395 0.10428 3.03169 D40 0.87254 0.00016 0.00000 0.10892 0.10882 0.98135 D41 2.94177 -0.00065 0.00000 0.08557 0.08546 3.02723 D42 0.83080 0.00054 0.00000 0.07780 0.07854 0.90934 D43 -1.22408 -0.00040 0.00000 0.08277 0.08308 -1.14100 D44 -1.19567 -0.00011 0.00000 -0.00055 0.00046 -1.19522 D45 1.78131 -0.00009 0.00000 -0.00407 -0.00329 1.77803 D46 0.60980 -0.00030 0.00000 -0.01496 -0.01527 0.59453 D47 -2.69640 -0.00028 0.00000 -0.01848 -0.01902 -2.71541 D48 -2.94783 -0.00013 0.00000 0.00036 0.00051 -2.94732 D49 0.02916 -0.00011 0.00000 -0.00316 -0.00323 0.02593 D50 1.11169 0.00004 0.00000 0.08555 0.08433 1.19602 D51 -1.03718 -0.00045 0.00000 0.07426 0.07364 -0.96354 D52 -3.05822 -0.00043 0.00000 0.09106 0.09004 -2.96818 D53 -0.62837 0.00051 0.00000 0.10831 0.10827 -0.52011 D54 -2.77725 0.00003 0.00000 0.09701 0.09759 -2.67966 D55 1.48490 0.00004 0.00000 0.11381 0.11398 1.59888 D56 2.90991 0.00045 0.00000 0.09264 0.09218 3.00210 D57 0.76104 -0.00003 0.00000 0.08135 0.08150 0.84254 D58 -1.26000 -0.00002 0.00000 0.09815 0.09789 -1.16211 D59 1.19439 0.00032 0.00000 0.00453 0.00342 1.19781 D60 -1.76796 -0.00001 0.00000 -0.00650 -0.00737 -1.77532 D61 -0.60500 -0.00008 0.00000 -0.01026 -0.00980 -0.61480 D62 2.71584 -0.00040 0.00000 -0.02129 -0.02059 2.69525 D63 2.94935 0.00010 0.00000 -0.01069 -0.01094 2.93841 D64 -0.01300 -0.00023 0.00000 -0.02172 -0.02172 -0.03472 D65 -1.19827 0.00084 0.00000 0.08846 0.08934 -1.10893 D66 2.97049 0.00084 0.00000 0.09553 0.09652 3.06701 D67 0.53410 0.00029 0.00000 0.10396 0.10354 0.63764 D68 -1.58032 0.00029 0.00000 0.11104 0.11071 -1.46961 D69 -2.99985 0.00010 0.00000 0.10003 0.10016 -2.89969 D70 1.16891 0.00010 0.00000 0.10710 0.10734 1.27625 D71 0.02171 -0.00045 0.00000 -0.03376 -0.03371 -0.01200 D72 2.98362 -0.00004 0.00000 -0.02244 -0.02266 2.96096 D73 -2.95657 -0.00038 0.00000 -0.03032 -0.03006 -2.98663 D74 0.00534 0.00003 0.00000 -0.01901 -0.01901 -0.01367 D75 0.06539 -0.00048 0.00000 -0.14245 -0.14243 -0.07704 D76 2.14995 0.00018 0.00000 -0.14114 -0.14130 2.00865 D77 -2.08862 -0.00069 0.00000 -0.14336 -0.14313 -2.23175 D78 2.21326 0.00026 0.00000 -0.12576 -0.12615 2.08712 D79 -1.98536 0.00092 0.00000 -0.12445 -0.12501 -2.11037 D80 0.05926 0.00005 0.00000 -0.12667 -0.12685 -0.06759 D81 -2.02319 -0.00044 0.00000 -0.15032 -0.15019 -2.17338 D82 0.06137 0.00022 0.00000 -0.14901 -0.14905 -0.08768 D83 2.10599 -0.00065 0.00000 -0.15123 -0.15089 1.95510 Item Value Threshold Converged? Maximum Force 0.005771 0.000450 NO RMS Force 0.000793 0.000300 NO Maximum Displacement 0.313443 0.001800 NO RMS Displacement 0.085848 0.001200 NO Predicted change in Energy=-1.221237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.884646 0.127082 -0.057400 2 6 0 0.301891 2.385530 -0.434069 3 6 0 -0.887724 1.626264 -0.470048 4 1 0 0.479504 3.311898 -0.985022 5 1 0 -1.790185 1.892964 -1.023868 6 6 0 -0.507708 0.204513 -0.261986 7 8 0 -1.114897 -0.853925 -0.232042 8 6 0 1.413922 1.426207 -0.188651 9 8 0 2.626756 1.522494 -0.090821 10 6 0 -1.906454 1.961507 1.422791 11 6 0 0.315299 3.505167 1.410464 12 6 0 -2.057154 3.327407 1.161156 13 6 0 -0.912035 4.124026 1.146792 14 1 0 -3.019468 3.735687 0.818624 15 1 0 -0.951681 5.160787 0.783218 16 6 0 -0.852036 1.485445 2.362148 17 6 0 0.374880 2.383034 2.402151 18 1 0 -0.547104 0.434072 2.106082 19 1 0 -1.314930 1.429703 3.387289 20 1 0 0.466956 2.843658 3.420800 21 1 0 1.308612 1.773804 2.236339 22 1 0 1.259451 4.042696 1.224314 23 1 0 -2.747189 1.265827 1.265723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362641 0.000000 3 C 2.357779 1.411723 0.000000 4 H 3.341807 1.092361 2.230666 0.000000 5 H 3.347703 2.228736 1.091916 2.677008 0.000000 6 C 1.409433 2.332787 1.486297 3.339642 2.253015 7 O 2.234065 3.541493 2.501918 4.523624 2.937414 8 C 1.408931 1.489008 2.327398 2.250150 3.343912 9 O 2.232317 2.503527 3.536403 2.934663 4.529590 10 C 3.653261 2.916249 2.175555 3.648824 2.450379 11 C 3.726961 2.157792 2.917853 2.408873 3.599754 12 C 4.514548 2.999494 2.631023 3.322793 2.627400 13 C 4.544635 2.644826 2.975497 2.672184 3.234277 14 H 5.388094 3.797840 3.264150 3.959235 2.881240 15 H 5.423737 3.279525 3.750683 2.931443 3.827182 16 C 3.273442 3.156030 2.835919 4.038870 3.537131 17 C 3.376178 2.837160 3.227445 3.513783 4.082313 18 H 2.612433 3.313811 2.858984 4.346346 3.670177 19 H 4.289621 4.257992 3.885897 5.087215 4.460805 20 H 4.433072 3.885504 4.296034 4.430651 5.074798 21 H 2.855290 2.918694 3.488580 3.664740 4.499521 22 H 4.137065 2.532460 3.649708 2.454292 4.356139 23 H 4.029593 3.666049 2.569130 4.434389 2.559567 6 7 8 9 10 6 C 0.000000 7 O 1.220601 0.000000 8 C 2.278284 3.405263 0.000000 9 O 3.404590 4.434781 1.220576 0.000000 10 C 2.807489 3.360311 3.729369 4.799348 0.000000 11 C 3.790613 4.872881 2.843627 3.395243 2.705407 12 C 3.765446 4.506926 4.181496 5.173410 1.398873 13 C 4.184581 5.169365 3.804171 4.563189 2.396150 14 H 4.466078 5.078960 5.099338 6.132304 2.179802 15 H 5.084705 6.101980 4.526334 5.177483 3.399418 16 C 2.940311 3.503080 3.412426 4.256808 1.490243 17 C 3.552822 4.431289 2.950828 3.467908 2.518197 18 H 2.379495 2.729130 3.177382 4.010540 2.155869 19 H 3.933181 4.284219 4.498222 5.257637 2.119426 20 H 4.634433 5.433013 3.991748 4.329168 3.225415 21 H 3.464581 4.344107 2.452038 2.686323 3.321707 22 H 4.479240 5.633419 2.977642 3.154445 3.793903 23 H 2.911282 3.066109 4.410870 5.548456 1.102486 11 12 13 14 15 11 C 0.000000 12 C 2.392131 0.000000 13 C 1.399592 1.395029 0.000000 14 H 3.394714 1.100031 2.167896 0.000000 15 H 2.177098 2.173981 1.099378 2.511554 0.000000 16 C 2.519454 2.507492 2.905649 3.484798 4.001386 17 C 1.498725 2.889065 2.502624 3.982314 3.478019 18 H 3.264850 3.397723 3.830035 4.320971 4.924986 19 H 3.297429 3.017920 3.527255 3.849812 4.564441 20 H 2.121802 3.422153 2.951621 4.440966 3.786615 21 H 2.160175 3.859803 3.412027 4.958949 4.323441 22 H 1.102276 3.393449 2.174391 4.309058 2.516703 23 H 3.796634 2.176509 3.398710 2.524726 4.315944 16 17 18 19 20 16 C 0.000000 17 C 1.520720 0.000000 18 H 1.124250 2.176273 0.000000 19 H 1.126186 2.175959 1.795085 0.000000 20 H 2.169153 1.121738 2.926244 2.274975 0.000000 21 H 2.183432 1.127169 2.292494 2.885492 1.804417 22 H 3.506077 2.219064 4.130778 4.258361 2.624936 23 H 2.200451 3.505273 2.497677 2.565007 4.179071 21 22 23 21 H 0.000000 22 H 2.484851 0.000000 23 H 4.201149 4.875026 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 8 0 -2.061007 -0.037250 0.290944 2 6 0 -0.272772 -0.692910 -1.107054 3 6 0 -0.306708 0.718318 -1.091328 4 1 0 0.080721 -1.309241 -1.936772 5 1 0 0.052260 1.367254 -1.892767 6 6 0 -1.452226 1.120500 -0.233939 7 8 0 -1.950239 2.185399 0.094452 8 6 0 -1.393837 -1.157014 -0.243940 9 8 0 -1.839065 -2.247943 0.074573 10 6 0 1.308239 1.372766 0.211239 11 6 0 1.428495 -1.325715 0.059700 12 6 0 2.280117 0.804214 -0.618850 13 6 0 2.339081 -0.586938 -0.704435 14 1 0 2.872485 1.426382 -1.305928 15 1 0 2.964460 -1.078550 -1.463283 16 6 0 0.902876 0.692295 1.473563 17 6 0 1.025165 -0.822269 1.412490 18 1 0 -0.148101 0.979066 1.751319 19 1 0 1.558179 1.092933 2.297190 20 1 0 1.807028 -1.162998 2.141113 21 1 0 0.056249 -1.304182 1.727882 22 1 0 1.305640 -2.407060 -0.115258 23 1 0 1.102984 2.455269 0.172078 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201263 0.8796187 0.6757231 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 470.5311048975 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) = -0.500373894245E-01 A.U. after 16 cycles Convg = 0.3599D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000280871 -0.000465039 -0.001111851 2 6 0.000281313 0.000375514 0.001671804 3 6 -0.001940843 0.000894072 0.002268170 4 1 0.000531151 0.000241411 -0.000294193 5 1 -0.000651190 -0.000838186 0.000076034 6 6 -0.000669833 -0.000159461 0.000081806 7 8 -0.000049543 -0.000075848 0.000174684 8 6 0.000931964 0.001034457 0.000170276 9 8 0.000158862 0.000212528 0.000437016 10 6 0.000226040 0.001723565 -0.003175690 11 6 -0.001210620 -0.003695079 0.000735184 12 6 0.000941329 -0.002076249 0.001113390 13 6 0.002790682 -0.003244076 0.001083655 14 1 0.000090797 -0.000911132 0.000241233 15 1 -0.000203277 -0.000258098 0.000215610 16 6 -0.000709667 0.000649957 0.000080269 17 6 0.001048176 0.003760498 -0.007116570 18 1 -0.000238865 -0.000237672 -0.000013447 19 1 0.000456536 0.000945175 0.000163981 20 1 0.000381198 0.000749155 0.001896336 21 1 -0.002023896 0.001027287 0.000298398 22 1 -0.000125598 -0.000169951 0.001457980 23 1 -0.000295585 0.000517172 -0.000454077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007116570 RMS 0.001497053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006909941 RMS 0.000865542 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 19 22 27 28 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07373 0.00197 0.00350 0.00692 0.01062 Eigenvalues --- 0.01113 0.01146 0.01560 0.02022 0.02148 Eigenvalues --- 0.02358 0.02577 0.02678 0.02952 0.03206 Eigenvalues --- 0.03223 0.03412 0.03582 0.03917 0.04052 Eigenvalues --- 0.04448 0.04553 0.04658 0.04927 0.06287 Eigenvalues --- 0.07059 0.07181 0.07550 0.08079 0.08158 Eigenvalues --- 0.08801 0.10071 0.10414 0.10957 0.12081 Eigenvalues --- 0.12740 0.14200 0.15357 0.16726 0.22961 Eigenvalues --- 0.26103 0.27582 0.28906 0.29521 0.29883 Eigenvalues --- 0.31410 0.32462 0.33308 0.33835 0.35189 Eigenvalues --- 0.35709 0.36085 0.36462 0.37550 0.39558 Eigenvalues --- 0.41511 0.47173 0.47465 0.52052 0.52469 Eigenvalues --- 0.82545 1.10706 1.11537 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D68 1 0.58963 0.57905 -0.15183 0.12823 -0.12634 D61 D6 D46 D67 D8 1 0.12332 0.12057 -0.11918 -0.11840 -0.11784 RFO step: Lambda0=5.267024585D-05 Lambda=-7.71263129D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03595538 RMS(Int)= 0.00057135 Iteration 2 RMS(Cart)= 0.00070002 RMS(Int)= 0.00015015 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66344 0.00082 0.00000 0.00072 0.00068 2.66412 R2 2.66249 0.00068 0.00000 0.00175 0.00171 2.66420 R3 2.66777 0.00144 0.00000 -0.00242 -0.00252 2.66525 R4 2.06426 0.00044 0.00000 0.00071 0.00071 2.06498 R5 2.81382 -0.00011 0.00000 -0.00146 -0.00145 2.81237 R6 4.07764 -0.00163 0.00000 0.02136 0.02128 4.09891 R7 2.06342 0.00029 0.00000 0.00125 0.00125 2.06468 R8 2.80869 0.00016 0.00000 0.00320 0.00322 2.81191 R9 4.11120 -0.00235 0.00000 -0.00555 -0.00556 4.10565 R10 2.30660 0.00009 0.00000 -0.00012 -0.00012 2.30649 R11 2.30655 0.00021 0.00000 -0.00005 -0.00005 2.30650 R12 2.64349 -0.00431 0.00000 -0.00606 -0.00597 2.63752 R13 2.81615 -0.00102 0.00000 -0.00163 -0.00161 2.81454 R14 2.08340 -0.00004 0.00000 -0.00045 -0.00045 2.08294 R15 2.64485 -0.00327 0.00000 -0.01016 -0.01008 2.63477 R16 2.83218 -0.00691 0.00000 -0.01988 -0.01993 2.81225 R17 2.08300 -0.00044 0.00000 0.00015 0.00015 2.08315 R18 2.63622 -0.00026 0.00000 0.00307 0.00326 2.63948 R19 2.07876 -0.00049 0.00000 -0.00116 -0.00116 2.07759 R20 2.07752 -0.00031 0.00000 0.00027 0.00027 2.07779 R21 2.87374 0.00013 0.00000 0.00319 0.00316 2.87690 R22 2.12452 0.00016 0.00000 0.00003 0.00003 2.12456 R23 2.12818 -0.00009 0.00000 -0.00012 -0.00012 2.12806 R24 2.11978 0.00206 0.00000 0.00977 0.00977 2.12955 R25 2.13004 -0.00228 0.00000 -0.00664 -0.00664 2.12340 A1 1.88276 0.00043 0.00000 0.00120 0.00100 1.88376 A2 2.18985 0.00007 0.00000 0.00863 0.00864 2.19849 A3 1.86191 0.00050 0.00000 0.00533 0.00535 1.86726 A4 1.88188 -0.00022 0.00000 -0.00419 -0.00471 1.87717 A5 2.10373 -0.00049 0.00000 -0.00443 -0.00461 2.09913 A6 1.56090 0.00015 0.00000 0.00128 0.00152 1.56242 A7 1.76070 -0.00017 0.00000 -0.01719 -0.01701 1.74369 A8 2.18710 0.00062 0.00000 0.01238 0.01244 2.19954 A9 1.87072 -0.00034 0.00000 -0.00316 -0.00328 1.86744 A10 1.86454 -0.00023 0.00000 0.00977 0.00922 1.87376 A11 2.11293 -0.00029 0.00000 -0.01272 -0.01264 2.10029 A12 1.58743 -0.00035 0.00000 -0.02175 -0.02151 1.56592 A13 1.71665 0.00065 0.00000 0.02133 0.02158 1.73823 A14 1.90229 -0.00011 0.00000 0.00091 0.00083 1.90312 A15 2.02664 0.00002 0.00000 -0.00039 -0.00035 2.02629 A16 2.35425 0.00008 0.00000 -0.00052 -0.00049 2.35377 A17 1.90589 -0.00046 0.00000 -0.00276 -0.00286 1.90304 A18 2.02478 0.00039 0.00000 0.00174 0.00179 2.02656 A19 2.35248 0.00008 0.00000 0.00105 0.00110 2.35358 A20 1.60899 0.00027 0.00000 0.00597 0.00587 1.61486 A21 1.73948 0.00004 0.00000 0.00053 0.00047 1.73995 A22 1.70712 -0.00010 0.00000 -0.00245 -0.00234 1.70478 A23 2.10138 -0.00115 0.00000 -0.01169 -0.01180 2.08959 A24 2.10289 0.00019 0.00000 0.00122 0.00129 2.10417 A25 2.01284 0.00087 0.00000 0.00869 0.00875 2.02159 A26 1.63378 -0.00042 0.00000 -0.01552 -0.01553 1.61825 A27 1.74911 0.00069 0.00000 -0.00495 -0.00510 1.74402 A28 1.68504 0.00034 0.00000 0.01619 0.01636 1.70140 A29 2.08355 -0.00047 0.00000 0.00401 0.00373 2.08728 A30 2.09865 0.00063 0.00000 0.00326 0.00342 2.10208 A31 2.02953 -0.00038 0.00000 -0.00533 -0.00521 2.02431 A32 2.06131 -0.00009 0.00000 0.00041 0.00026 2.06157 A33 2.11167 -0.00080 0.00000 -0.00446 -0.00438 2.10729 A34 2.09779 0.00091 0.00000 0.00433 0.00438 2.10217 A35 2.05487 0.00103 0.00000 0.00782 0.00767 2.06254 A36 2.10704 -0.00029 0.00000 0.00036 0.00043 2.10747 A37 2.10868 -0.00071 0.00000 -0.00790 -0.00783 2.10085 A38 1.98109 -0.00013 0.00000 0.00183 0.00130 1.98238 A39 1.92526 -0.00013 0.00000 -0.00349 -0.00342 1.92184 A40 1.87420 0.00034 0.00000 0.00164 0.00187 1.87607 A41 1.91680 0.00020 0.00000 0.00295 0.00317 1.91997 A42 1.91441 -0.00044 0.00000 -0.01079 -0.01068 1.90372 A43 1.84681 0.00018 0.00000 0.00815 0.00808 1.85489 A44 1.97409 0.00068 0.00000 0.00817 0.00769 1.98178 A45 1.87202 -0.00013 0.00000 0.00163 0.00166 1.87368 A46 1.90973 -0.00032 0.00000 -0.00551 -0.00531 1.90442 A47 1.92351 -0.00053 0.00000 -0.00328 -0.00309 1.92042 A48 1.86245 0.00029 0.00000 -0.00949 -0.00971 1.85274 A49 3.89760 0.00015 0.00000 0.00489 0.00460 3.90220 A50 2.15471 0.00010 0.00000 0.01318 0.01324 2.16795 D1 -0.04747 0.00038 0.00000 0.02983 0.02998 -0.01749 D2 3.09453 0.00033 0.00000 0.02511 0.02534 3.11987 D3 0.04120 -0.00049 0.00000 -0.02642 -0.02653 0.01468 D4 -3.09284 -0.00037 0.00000 -0.02983 -0.02998 -3.12282 D5 -0.04332 0.00002 0.00000 0.03367 0.03374 -0.00958 D6 2.60522 -0.00014 0.00000 0.02200 0.02211 2.62733 D7 -1.85192 0.00036 0.00000 0.04850 0.04871 -1.80321 D8 -2.65869 0.00000 0.00000 0.01734 0.01729 -2.64140 D9 -0.01015 -0.00015 0.00000 0.00567 0.00566 -0.00449 D10 1.81589 0.00035 0.00000 0.03218 0.03225 1.84815 D11 1.74551 0.00007 0.00000 0.03621 0.03616 1.78167 D12 -1.88913 -0.00008 0.00000 0.02454 0.02453 -1.86460 D13 -0.06309 0.00042 0.00000 0.05104 0.05112 -0.01197 D14 -0.01874 0.00040 0.00000 0.01257 0.01264 -0.00610 D15 3.11330 0.00026 0.00000 0.01688 0.01701 3.13031 D16 -2.66544 0.00021 0.00000 -0.00733 -0.00727 -2.67272 D17 0.46659 0.00006 0.00000 -0.00301 -0.00290 0.46369 D18 1.94508 0.00025 0.00000 0.00280 0.00237 1.94746 D19 -1.20607 0.00011 0.00000 0.00712 0.00675 -1.19932 D20 -0.98509 0.00047 0.00000 -0.04135 -0.04125 -1.02634 D21 1.12187 0.00000 0.00000 -0.04194 -0.04199 1.07988 D22 -3.09717 -0.00014 0.00000 -0.04431 -0.04425 -3.14142 D23 1.23719 0.00056 0.00000 -0.03253 -0.03245 1.20473 D24 -2.93904 0.00009 0.00000 -0.03312 -0.03320 -2.97223 D25 -0.87489 -0.00006 0.00000 -0.03549 -0.03545 -0.91034 D26 -2.93362 0.00007 0.00000 -0.03857 -0.03853 -2.97215 D27 -0.82666 -0.00040 0.00000 -0.03916 -0.03927 -0.86593 D28 1.23749 -0.00055 0.00000 -0.04153 -0.04153 1.19596 D29 0.03586 -0.00015 0.00000 -0.02211 -0.02217 0.01369 D30 -3.10626 -0.00009 0.00000 -0.01613 -0.01628 -3.12254 D31 2.70969 0.00001 0.00000 -0.02478 -0.02466 2.68503 D32 -0.43242 0.00007 0.00000 -0.01880 -0.01877 -0.45119 D33 -1.89438 -0.00006 0.00000 -0.04004 -0.03966 -1.93403 D34 1.24669 0.00000 0.00000 -0.03406 -0.03377 1.21293 D35 1.09200 -0.00036 0.00000 -0.04572 -0.04583 1.04616 D36 -1.02589 0.00076 0.00000 -0.03515 -0.03512 -1.06101 D37 -3.07623 -0.00013 0.00000 -0.04370 -0.04375 -3.11998 D38 -1.13361 -0.00082 0.00000 -0.05294 -0.05300 -1.18661 D39 3.03169 0.00029 0.00000 -0.04236 -0.04229 2.98940 D40 0.98135 -0.00060 0.00000 -0.05091 -0.05092 0.93043 D41 3.02723 -0.00054 0.00000 -0.03837 -0.03831 2.98891 D42 0.90934 0.00058 0.00000 -0.02780 -0.02760 0.88174 D43 -1.14100 -0.00031 0.00000 -0.03635 -0.03623 -1.17723 D44 -1.19522 -0.00023 0.00000 0.00017 0.00039 -1.19483 D45 1.77803 -0.00002 0.00000 0.00247 0.00261 1.78064 D46 0.59453 -0.00022 0.00000 0.00244 0.00245 0.59698 D47 -2.71541 -0.00001 0.00000 0.00475 0.00467 -2.71074 D48 -2.94732 -0.00030 0.00000 -0.00077 -0.00063 -2.94794 D49 0.02593 -0.00009 0.00000 0.00153 0.00159 0.02752 D50 1.19602 -0.00015 0.00000 -0.03460 -0.03468 1.16134 D51 -0.96354 -0.00021 0.00000 -0.03714 -0.03717 -1.00071 D52 -2.96818 -0.00054 0.00000 -0.04589 -0.04601 -3.01419 D53 -0.52011 -0.00019 0.00000 -0.03901 -0.03887 -0.55897 D54 -2.67966 -0.00025 0.00000 -0.04154 -0.04136 -2.72102 D55 1.59888 -0.00058 0.00000 -0.05030 -0.05020 1.54868 D56 3.00210 0.00001 0.00000 -0.03461 -0.03457 2.96753 D57 0.84254 -0.00006 0.00000 -0.03715 -0.03706 0.80548 D58 -1.16211 -0.00039 0.00000 -0.04591 -0.04590 -1.20801 D59 1.19781 0.00017 0.00000 0.00163 0.00147 1.19927 D60 -1.77532 0.00001 0.00000 0.00059 0.00045 -1.77487 D61 -0.61480 -0.00029 0.00000 0.01583 0.01592 -0.59888 D62 2.69525 -0.00046 0.00000 0.01478 0.01490 2.71016 D63 2.93841 0.00042 0.00000 0.01175 0.01176 2.95017 D64 -0.03472 0.00025 0.00000 0.01070 0.01074 -0.02398 D65 -1.10893 -0.00003 0.00000 -0.03192 -0.03170 -1.14062 D66 3.06701 0.00005 0.00000 -0.03117 -0.03094 3.03607 D67 0.63764 -0.00024 0.00000 -0.05212 -0.05210 0.58554 D68 -1.46961 -0.00017 0.00000 -0.05137 -0.05134 -1.52095 D69 -2.89969 -0.00069 0.00000 -0.04631 -0.04623 -2.94592 D70 1.27625 -0.00062 0.00000 -0.04556 -0.04548 1.23077 D71 -0.01200 -0.00011 0.00000 0.00665 0.00667 -0.00533 D72 2.96096 0.00009 0.00000 0.00854 0.00851 2.96947 D73 -2.98663 -0.00016 0.00000 0.00524 0.00533 -2.98130 D74 -0.01367 0.00005 0.00000 0.00713 0.00718 -0.00650 D75 -0.07704 0.00012 0.00000 0.05885 0.05904 -0.01800 D76 2.00865 0.00017 0.00000 0.06238 0.06243 2.07108 D77 -2.23175 0.00002 0.00000 0.04567 0.04581 -2.18595 D78 2.08712 0.00001 0.00000 0.05786 0.05795 2.14506 D79 -2.11037 0.00005 0.00000 0.06140 0.06133 -2.04904 D80 -0.06759 -0.00010 0.00000 0.04469 0.04471 -0.02288 D81 -2.17338 0.00008 0.00000 0.06320 0.06335 -2.11002 D82 -0.08768 0.00013 0.00000 0.06674 0.06674 -0.02094 D83 1.95510 -0.00002 0.00000 0.05002 0.05011 2.00521 Item Value Threshold Converged? Maximum Force 0.006910 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.133230 0.001800 NO RMS Displacement 0.035937 0.001200 NO Predicted change in Energy=-4.009535D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.929081 0.148136 -0.089638 2 6 0 0.287415 2.391287 -0.447003 3 6 0 -0.886707 1.609946 -0.459002 4 1 0 0.440921 3.327347 -0.989502 5 1 0 -1.804964 1.838287 -1.005259 6 6 0 -0.471315 0.197292 -0.244519 7 8 0 -1.056239 -0.872164 -0.182513 8 6 0 1.426420 1.461000 -0.218762 9 8 0 2.637024 1.588111 -0.129227 10 6 0 -1.924573 1.970714 1.415280 11 6 0 0.322792 3.490284 1.422685 12 6 0 -2.051561 3.335760 1.153477 13 6 0 -0.893537 4.116720 1.154205 14 1 0 -3.005389 3.754072 0.801423 15 1 0 -0.923743 5.156062 0.796708 16 6 0 -0.886694 1.495691 2.372071 17 6 0 0.368784 2.356657 2.385725 18 1 0 -0.617606 0.426671 2.151250 19 1 0 -1.346772 1.499524 3.399916 20 1 0 0.504328 2.795220 3.414908 21 1 0 1.274567 1.719447 2.195654 22 1 0 1.273711 4.023056 1.258078 23 1 0 -2.772590 1.286725 1.248030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360333 0.000000 3 C 2.360171 1.410390 0.000000 4 H 3.339976 1.092739 2.234613 0.000000 5 H 3.342151 2.235063 1.092580 2.694725 0.000000 6 C 1.409793 2.330297 1.488000 3.344312 2.247267 7 O 2.234085 3.539134 2.503210 4.530851 2.929854 8 C 1.409834 1.488240 2.330334 2.246887 3.347053 9 O 2.234315 2.503345 3.539196 2.930510 4.534454 10 C 3.705390 2.921964 2.172614 3.635794 2.427108 11 C 3.718153 2.169051 2.922209 2.420568 3.626479 12 C 4.537677 2.987369 2.633516 3.287080 2.638820 13 C 4.540787 2.633559 2.981006 2.645631 3.268828 14 H 5.410806 3.776017 3.267224 3.907244 2.894019 15 H 5.412752 3.264614 3.762063 2.897766 3.877017 16 C 3.342597 3.182421 2.833377 4.051876 3.516667 17 C 3.364360 2.834108 3.197860 3.512777 4.061115 18 H 2.737043 3.380784 2.878537 4.404399 3.655958 19 H 4.379811 4.273710 3.887814 5.079742 4.441876 20 H 4.412404 3.889032 4.283344 4.436892 5.078033 21 H 2.794806 2.899909 3.424952 3.664087 4.443363 22 H 4.117052 2.557881 3.665907 2.495830 4.401607 23 H 4.097330 3.668355 2.564173 4.415580 2.513530 6 7 8 9 10 6 C 0.000000 7 O 1.220540 0.000000 8 C 2.280136 3.407134 0.000000 9 O 3.407263 4.438016 1.220547 0.000000 10 C 2.830533 3.374745 3.762853 4.831155 0.000000 11 C 3.775443 4.848643 2.833785 3.373776 2.712895 12 C 3.781739 4.525722 4.182597 5.165504 1.395714 13 C 4.182896 5.167422 3.784189 4.528346 2.395107 14 H 4.490680 5.115601 5.093121 6.115089 2.173786 15 H 5.087066 6.108677 4.495323 5.125104 3.395693 16 C 2.950410 3.487317 3.473343 4.322224 1.489392 17 C 3.505254 4.364839 2.950279 3.472831 2.519961 18 H 2.411167 2.706625 3.296186 4.140307 2.152646 19 H 3.967888 4.306171 4.559266 5.322906 2.120060 20 H 4.592659 5.369032 3.979190 4.308874 3.252366 21 H 3.364447 4.219571 2.432953 2.697890 3.302517 22 H 4.465354 5.609559 2.961167 3.116440 3.803399 23 H 2.951344 3.106946 4.451240 5.590313 1.102246 11 12 13 14 15 11 C 0.000000 12 C 2.394557 0.000000 13 C 1.394260 1.396753 0.000000 14 H 3.395930 1.099415 2.171610 0.000000 15 H 2.172674 2.170888 1.099521 2.509751 0.000000 16 C 2.518450 2.495544 2.890162 3.472187 3.985154 17 C 1.488178 2.887066 2.491570 3.980933 3.468756 18 H 3.286470 3.393314 3.832324 4.312208 4.929061 19 H 3.264968 2.985797 3.478270 3.819183 4.508427 20 H 2.117787 3.455261 2.968362 4.479712 3.803674 21 H 2.153885 3.842099 3.395911 4.939797 4.312764 22 H 1.102356 3.397168 2.171756 4.311796 2.515029 23 H 3.803626 2.174251 3.398311 2.518224 4.312041 16 17 18 19 20 16 C 0.000000 17 C 1.522391 0.000000 18 H 1.124266 2.180090 0.000000 19 H 1.126123 2.169422 1.800517 0.000000 20 H 2.170536 1.126911 2.909569 2.259563 0.000000 21 H 2.179963 1.123657 2.292065 2.893100 1.799204 22 H 3.506552 2.206211 4.160388 4.221684 2.598355 23 H 2.205389 3.508182 2.489871 2.590146 4.208220 21 22 23 21 H 0.000000 22 H 2.487100 0.000000 23 H 4.179081 4.884687 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 8 0 -2.079582 -0.011693 0.274869 2 6 0 -0.288484 -0.700208 -1.099571 3 6 0 -0.297363 0.710142 -1.093727 4 1 0 0.068036 -1.336352 -1.913385 5 1 0 0.058500 1.358313 -1.898069 6 6 0 -1.435823 1.134392 -0.234619 7 8 0 -1.907868 2.208940 0.100399 8 6 0 -1.417856 -1.145670 -0.238790 9 8 0 -1.870732 -2.228917 0.094697 10 6 0 1.358898 1.363624 0.151270 11 6 0 1.386179 -1.348914 0.116760 12 6 0 2.299766 0.724602 -0.657702 13 6 0 2.310861 -0.671968 -0.677386 14 1 0 2.904365 1.296699 -1.375950 15 1 0 2.920099 -1.212684 -1.415899 16 6 0 0.957810 0.746719 1.446200 17 6 0 0.986418 -0.775322 1.430478 18 1 0 -0.062934 1.109150 1.747366 19 1 0 1.670507 1.120090 2.234115 20 1 0 1.729560 -1.138378 2.195892 21 1 0 -0.012084 -1.182350 1.746587 22 1 0 1.237413 -2.434762 -0.001522 23 1 0 1.189553 2.449255 0.063663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198988 0.8793984 0.6743939 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 470.4299470473 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) = -0.503995220632E-01 A.U. after 15 cycles Convg = 0.4045D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000064907 0.000131932 0.000083141 2 6 -0.000115850 0.000071629 -0.000138427 3 6 0.000044009 -0.000017695 0.000084122 4 1 -0.000115710 0.000037022 0.000066835 5 1 0.000035136 0.000093646 0.000039419 6 6 0.000231993 0.000034792 0.000023734 7 8 0.000012336 0.000064179 0.000110387 8 6 -0.000155126 -0.000293010 0.000049198 9 8 -0.000131545 -0.000043302 0.000077990 10 6 0.000178161 0.001606236 -0.000521041 11 6 0.000051487 0.000475136 -0.000792554 12 6 0.000156548 -0.001343417 0.000510854 13 6 -0.000633279 0.000255599 0.000010602 14 1 0.000064083 -0.000031602 -0.000153115 15 1 -0.000024459 0.000010435 0.000008124 16 6 0.000359509 -0.000220579 0.000066280 17 6 0.000089180 -0.000807718 0.001085945 18 1 0.000040526 0.000030324 0.000184210 19 1 -0.000175349 0.000038551 -0.000127222 20 1 -0.000112015 -0.000015655 -0.000325847 21 1 0.000135078 -0.000185023 -0.000364774 22 1 -0.000000634 -0.000070267 0.000112426 23 1 0.000001015 0.000178787 -0.000090289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606236 RMS 0.000363376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001239623 RMS 0.000167246 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 19 27 28 29 30 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07421 0.00174 0.00391 0.00779 0.01058 Eigenvalues --- 0.01084 0.01192 0.01525 0.02037 0.02169 Eigenvalues --- 0.02360 0.02555 0.02674 0.03045 0.03208 Eigenvalues --- 0.03243 0.03411 0.03568 0.03919 0.04042 Eigenvalues --- 0.04433 0.04501 0.04666 0.04998 0.06283 Eigenvalues --- 0.07106 0.07264 0.07577 0.08024 0.08243 Eigenvalues --- 0.08822 0.10089 0.10407 0.10946 0.12084 Eigenvalues --- 0.12728 0.14188 0.15360 0.16774 0.22975 Eigenvalues --- 0.26107 0.27751 0.29007 0.29550 0.29907 Eigenvalues --- 0.31415 0.32464 0.33317 0.33837 0.35259 Eigenvalues --- 0.35735 0.36133 0.36494 0.37600 0.39611 Eigenvalues --- 0.41516 0.47339 0.47670 0.52286 0.52574 Eigenvalues --- 0.82636 1.10707 1.11539 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D68 D62 1 0.59080 0.57351 -0.15238 -0.13151 0.13111 D6 D61 D67 D8 D46 1 0.12511 0.12437 -0.12174 -0.11985 -0.11763 RFO step: Lambda0=2.924681686D-07 Lambda=-6.14591900D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01428942 RMS(Int)= 0.00009173 Iteration 2 RMS(Cart)= 0.00011545 RMS(Int)= 0.00001998 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66412 -0.00009 0.00000 -0.00043 -0.00044 2.66369 R2 2.66420 -0.00022 0.00000 -0.00113 -0.00113 2.66307 R3 2.66525 -0.00043 0.00000 -0.00102 -0.00103 2.66422 R4 2.06498 -0.00002 0.00000 -0.00049 -0.00049 2.06449 R5 2.81237 0.00003 0.00000 0.00008 0.00009 2.81246 R6 4.09891 -0.00024 0.00000 0.00449 0.00449 4.10340 R7 2.06468 -0.00003 0.00000 -0.00016 -0.00016 2.06452 R8 2.81191 0.00001 0.00000 0.00078 0.00078 2.81269 R9 4.10565 -0.00024 0.00000 -0.00570 -0.00572 4.09993 R10 2.30649 -0.00006 0.00000 -0.00006 -0.00006 2.30642 R11 2.30650 -0.00013 0.00000 -0.00006 -0.00006 2.30644 R12 2.63752 -0.00124 0.00000 -0.00455 -0.00454 2.63297 R13 2.81454 0.00027 0.00000 0.00185 0.00186 2.81640 R14 2.08294 -0.00010 0.00000 0.00013 0.00013 2.08307 R15 2.63477 0.00036 0.00000 -0.00014 -0.00013 2.63464 R16 2.81225 0.00077 0.00000 0.00569 0.00568 2.81793 R17 2.08315 -0.00005 0.00000 -0.00042 -0.00042 2.08273 R18 2.63948 -0.00015 0.00000 0.00022 0.00024 2.63972 R19 2.07759 -0.00002 0.00000 0.00024 0.00024 2.07784 R20 2.07779 0.00001 0.00000 -0.00003 -0.00003 2.07776 R21 2.87690 -0.00035 0.00000 -0.00082 -0.00083 2.87608 R22 2.12456 -0.00006 0.00000 -0.00057 -0.00057 2.12399 R23 2.12806 -0.00004 0.00000 0.00002 0.00002 2.12809 R24 2.12955 -0.00032 0.00000 -0.00208 -0.00208 2.12748 R25 2.12340 0.00028 0.00000 0.00101 0.00101 2.12441 A1 1.88376 -0.00010 0.00000 -0.00074 -0.00074 1.88302 A2 2.19849 -0.00008 0.00000 0.00003 0.00003 2.19852 A3 1.86726 -0.00001 0.00000 0.00010 0.00008 1.86734 A4 1.87717 -0.00002 0.00000 -0.00304 -0.00311 1.87406 A5 2.09913 0.00014 0.00000 0.00351 0.00350 2.10263 A6 1.56242 0.00007 0.00000 0.00365 0.00368 1.56610 A7 1.74369 -0.00013 0.00000 -0.00840 -0.00837 1.73532 A8 2.19954 -0.00010 0.00000 -0.00085 -0.00085 2.19869 A9 1.86744 0.00001 0.00000 -0.00070 -0.00069 1.86675 A10 1.87376 0.00003 0.00000 0.00232 0.00227 1.87602 A11 2.10029 0.00012 0.00000 0.00141 0.00140 2.10169 A12 1.56592 0.00002 0.00000 -0.00187 -0.00184 1.56409 A13 1.73823 -0.00012 0.00000 0.00017 0.00019 1.73842 A14 1.90312 0.00003 0.00000 0.00069 0.00068 1.90380 A15 2.02629 -0.00001 0.00000 -0.00008 -0.00007 2.02622 A16 2.35377 -0.00002 0.00000 -0.00060 -0.00060 2.35316 A17 1.90304 0.00007 0.00000 0.00066 0.00067 1.90370 A18 2.02656 -0.00008 0.00000 -0.00046 -0.00047 2.02609 A19 2.35358 0.00001 0.00000 -0.00018 -0.00019 2.35339 A20 1.61486 0.00014 0.00000 0.00535 0.00534 1.62020 A21 1.73995 -0.00009 0.00000 0.00278 0.00276 1.74270 A22 1.70478 -0.00005 0.00000 -0.00324 -0.00322 1.70156 A23 2.08959 0.00028 0.00000 -0.00019 -0.00023 2.08935 A24 2.10417 -0.00018 0.00000 -0.00350 -0.00349 2.10069 A25 2.02159 -0.00010 0.00000 0.00169 0.00170 2.02330 A26 1.61825 0.00007 0.00000 0.00031 0.00031 1.61856 A27 1.74402 -0.00011 0.00000 -0.00349 -0.00352 1.74050 A28 1.70140 0.00003 0.00000 0.00331 0.00331 1.70471 A29 2.08728 -0.00004 0.00000 0.00215 0.00212 2.08940 A30 2.10208 0.00013 0.00000 0.00187 0.00188 2.10396 A31 2.02431 -0.00008 0.00000 -0.00400 -0.00398 2.02034 A32 2.06157 0.00027 0.00000 0.00022 0.00019 2.06176 A33 2.10729 -0.00012 0.00000 0.00127 0.00128 2.10857 A34 2.10217 -0.00016 0.00000 -0.00222 -0.00221 2.09996 A35 2.06254 -0.00026 0.00000 -0.00141 -0.00144 2.06110 A36 2.10747 0.00014 0.00000 0.00039 0.00041 2.10788 A37 2.10085 0.00011 0.00000 0.00064 0.00065 2.10150 A38 1.98238 -0.00005 0.00000 -0.00258 -0.00267 1.97971 A39 1.92184 0.00011 0.00000 0.00418 0.00423 1.92606 A40 1.87607 -0.00013 0.00000 -0.00446 -0.00444 1.87163 A41 1.91997 -0.00005 0.00000 0.00141 0.00143 1.92140 A42 1.90372 0.00014 0.00000 0.00288 0.00291 1.90663 A43 1.85489 -0.00003 0.00000 -0.00152 -0.00153 1.85336 A44 1.98178 -0.00019 0.00000 0.00010 0.00001 1.98178 A45 1.87368 -0.00003 0.00000 -0.00095 -0.00091 1.87277 A46 1.90442 0.00003 0.00000 -0.00003 -0.00002 1.90440 A47 1.92042 0.00002 0.00000 0.00127 0.00131 1.92174 A48 1.85274 0.00014 0.00000 0.00242 0.00241 1.85514 A49 3.90220 -0.00016 0.00000 0.00137 0.00132 3.90352 A50 2.16795 -0.00007 0.00000 -0.00246 -0.00247 2.16548 D1 -0.01749 -0.00002 0.00000 0.00103 0.00105 -0.01644 D2 3.11987 0.00004 0.00000 0.00254 0.00256 3.12243 D3 0.01468 0.00002 0.00000 0.00223 0.00222 0.01689 D4 -3.12282 -0.00005 0.00000 -0.00051 -0.00053 -3.12336 D5 -0.00958 0.00001 0.00000 0.01336 0.01336 0.00377 D6 2.62733 0.00013 0.00000 0.01351 0.01351 2.64084 D7 -1.80321 0.00001 0.00000 0.01436 0.01436 -1.78885 D8 -2.64140 -0.00012 0.00000 0.00507 0.00506 -2.63634 D9 -0.00449 0.00000 0.00000 0.00522 0.00521 0.00073 D10 1.84815 -0.00012 0.00000 0.00607 0.00607 1.85422 D11 1.78167 0.00004 0.00000 0.01575 0.01573 1.79740 D12 -1.86460 0.00016 0.00000 0.01589 0.01588 -1.84872 D13 -0.01197 0.00004 0.00000 0.01675 0.01673 0.00477 D14 -0.00610 -0.00001 0.00000 -0.00478 -0.00477 -0.01087 D15 3.13031 0.00008 0.00000 -0.00130 -0.00129 3.12902 D16 -2.67272 -0.00006 0.00000 -0.01136 -0.01138 -2.68410 D17 0.46369 0.00002 0.00000 -0.00789 -0.00790 0.45579 D18 1.94746 -0.00009 0.00000 -0.01142 -0.01146 1.93600 D19 -1.19932 -0.00001 0.00000 -0.00795 -0.00797 -1.20730 D20 -1.02634 0.00014 0.00000 -0.01359 -0.01358 -1.03992 D21 1.07988 0.00010 0.00000 -0.01187 -0.01188 1.06800 D22 -3.14142 -0.00001 0.00000 -0.01600 -0.01600 3.12577 D23 1.20473 0.00008 0.00000 -0.01284 -0.01283 1.19190 D24 -2.97223 0.00003 0.00000 -0.01111 -0.01113 -2.98337 D25 -0.91034 -0.00007 0.00000 -0.01525 -0.01525 -0.92560 D26 -2.97215 0.00022 0.00000 -0.00933 -0.00933 -2.98148 D27 -0.86593 0.00017 0.00000 -0.00760 -0.00764 -0.87357 D28 1.19596 0.00007 0.00000 -0.01174 -0.01175 1.18420 D29 0.01369 0.00002 0.00000 -0.00404 -0.00404 0.00964 D30 -3.12254 -0.00006 0.00000 -0.00595 -0.00597 -3.12851 D31 2.68503 0.00005 0.00000 -0.00463 -0.00463 2.68040 D32 -0.45119 -0.00003 0.00000 -0.00655 -0.00656 -0.45775 D33 -1.93403 0.00002 0.00000 -0.00642 -0.00638 -1.94041 D34 1.21293 -0.00006 0.00000 -0.00834 -0.00830 1.20463 D35 1.04616 0.00005 0.00000 -0.01421 -0.01422 1.03195 D36 -1.06101 -0.00025 0.00000 -0.01563 -0.01563 -1.07664 D37 -3.11998 -0.00012 0.00000 -0.01721 -0.01721 -3.13719 D38 -1.18661 0.00014 0.00000 -0.01311 -0.01312 -1.19973 D39 2.98940 -0.00016 0.00000 -0.01454 -0.01453 2.97487 D40 0.93043 -0.00002 0.00000 -0.01612 -0.01612 0.91432 D41 2.98891 0.00003 0.00000 -0.01420 -0.01420 2.97471 D42 0.88174 -0.00028 0.00000 -0.01563 -0.01561 0.86612 D43 -1.17723 -0.00014 0.00000 -0.01720 -0.01720 -1.19443 D44 -1.19483 0.00003 0.00000 -0.00170 -0.00169 -1.19651 D45 1.78064 -0.00003 0.00000 -0.00683 -0.00683 1.77381 D46 0.59698 0.00006 0.00000 0.00468 0.00467 0.60165 D47 -2.71074 -0.00001 0.00000 -0.00045 -0.00047 -2.71121 D48 -2.94794 0.00003 0.00000 -0.00062 -0.00062 -2.94856 D49 0.02752 -0.00003 0.00000 -0.00576 -0.00576 0.02176 D50 1.16134 0.00008 0.00000 -0.01322 -0.01325 1.14809 D51 -1.00071 0.00009 0.00000 -0.01641 -0.01642 -1.01713 D52 -3.01419 0.00014 0.00000 -0.01431 -0.01433 -3.02852 D53 -0.55897 -0.00010 0.00000 -0.02115 -0.02117 -0.58014 D54 -2.72102 -0.00009 0.00000 -0.02434 -0.02434 -2.74536 D55 1.54868 -0.00004 0.00000 -0.02225 -0.02225 1.52643 D56 2.96753 -0.00005 0.00000 -0.01495 -0.01496 2.95257 D57 0.80548 -0.00004 0.00000 -0.01814 -0.01813 0.78735 D58 -1.20801 0.00001 0.00000 -0.01604 -0.01605 -1.22405 D59 1.19927 -0.00010 0.00000 -0.00363 -0.00365 1.19562 D60 -1.77487 -0.00004 0.00000 -0.00116 -0.00117 -1.77605 D61 -0.59888 0.00000 0.00000 -0.00014 -0.00012 -0.59901 D62 2.71016 0.00006 0.00000 0.00234 0.00236 2.71251 D63 2.95017 0.00000 0.00000 0.00072 0.00071 2.95088 D64 -0.02398 0.00006 0.00000 0.00319 0.00319 -0.02079 D65 -1.14062 -0.00011 0.00000 -0.01580 -0.01579 -1.15642 D66 3.03607 -0.00002 0.00000 -0.01516 -0.01514 3.02093 D67 0.58554 -0.00012 0.00000 -0.01696 -0.01699 0.56856 D68 -1.52095 -0.00002 0.00000 -0.01632 -0.01634 -1.53728 D69 -2.94592 -0.00007 0.00000 -0.01652 -0.01653 -2.96246 D70 1.23077 0.00003 0.00000 -0.01588 -0.01588 1.21488 D71 -0.00533 0.00007 0.00000 0.00678 0.00679 0.00145 D72 2.96947 0.00001 0.00000 0.00429 0.00429 2.97376 D73 -2.98130 0.00013 0.00000 0.01156 0.01156 -2.96975 D74 -0.00650 0.00007 0.00000 0.00907 0.00906 0.00256 D75 -0.01800 0.00003 0.00000 0.02536 0.02534 0.00734 D76 2.07108 -0.00010 0.00000 0.02420 0.02418 2.09526 D77 -2.18595 0.00010 0.00000 0.02781 0.02781 -2.15814 D78 2.14506 0.00010 0.00000 0.03005 0.03003 2.17510 D79 -2.04904 -0.00003 0.00000 0.02889 0.02887 -2.02017 D80 -0.02288 0.00017 0.00000 0.03251 0.03250 0.00962 D81 -2.11002 0.00012 0.00000 0.03067 0.03067 -2.07935 D82 -0.02094 -0.00001 0.00000 0.02951 0.02951 0.00857 D83 2.00521 0.00019 0.00000 0.03313 0.03314 2.03836 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.056210 0.001800 NO RMS Displacement 0.014292 0.001200 NO Predicted change in Energy=-3.115764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.942389 0.159688 -0.081905 2 6 0 0.282846 2.395381 -0.453964 3 6 0 -0.885356 1.606107 -0.457484 4 1 0 0.425094 3.333357 -0.995704 5 1 0 -1.805341 1.823832 -1.004999 6 6 0 -0.458801 0.198332 -0.230352 7 8 0 -1.036629 -0.873923 -0.152768 8 6 0 1.429350 1.474271 -0.225740 9 8 0 2.639406 1.610445 -0.142799 10 6 0 -1.926756 1.974541 1.409830 11 6 0 0.323264 3.485512 1.423555 12 6 0 -2.050269 3.338176 1.151841 13 6 0 -0.891076 4.117588 1.159683 14 1 0 -3.000063 3.759589 0.792263 15 1 0 -0.918500 5.159286 0.808932 16 6 0 -0.896916 1.495652 2.374874 17 6 0 0.368669 2.341009 2.378375 18 1 0 -0.641980 0.419805 2.172735 19 1 0 -1.362795 1.520713 3.399817 20 1 0 0.522762 2.769762 3.407879 21 1 0 1.264955 1.695848 2.168037 22 1 0 1.276598 4.015486 1.265505 23 1 0 -2.777498 1.295389 1.236372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360455 0.000000 3 C 2.360899 1.409845 0.000000 4 H 3.342873 1.092482 2.233910 0.000000 5 H 3.342380 2.234017 1.092496 2.693249 0.000000 6 C 1.409562 2.329606 1.488411 3.345955 2.248443 7 O 2.233805 3.538372 2.503254 4.533032 2.931740 8 C 1.409237 1.488287 2.330011 2.248905 3.345544 9 O 2.233443 2.503262 3.538784 2.932414 4.532626 10 C 3.708229 2.921160 2.169590 3.628246 2.422572 11 C 3.702813 2.171427 2.920828 2.426177 3.631805 12 C 4.536620 2.985113 2.635719 3.277101 2.646732 13 C 4.535207 2.635895 2.987105 2.644431 3.283754 14 H 5.409842 3.767179 3.266702 3.887184 2.899081 15 H 5.408556 3.267615 3.772266 2.897581 3.898985 16 C 3.347179 3.194319 2.834535 4.060255 3.515179 17 C 3.337707 2.834160 3.186653 3.517435 4.054752 18 H 2.767903 3.414345 2.895617 4.434686 3.663700 19 H 4.391884 4.280748 3.887675 5.079649 4.437357 20 H 4.378032 3.887357 4.275269 4.440577 5.078221 21 H 2.743369 2.885961 3.394887 3.660064 4.417155 22 H 4.098096 2.562979 3.667131 2.510663 4.410996 23 H 4.106730 3.665095 2.558495 4.403643 2.499617 6 7 8 9 10 6 C 0.000000 7 O 1.220506 0.000000 8 C 2.278850 3.405935 0.000000 9 O 3.405968 4.436824 1.220515 0.000000 10 C 2.828429 3.368648 3.766803 4.836637 0.000000 11 C 3.761992 4.831021 2.826427 3.366579 2.710315 12 C 3.781779 4.524517 4.180863 5.162770 1.393310 13 C 4.180864 5.163225 3.780330 4.521783 2.393294 14 H 4.492918 5.120312 5.087112 6.107108 2.172504 15 H 5.089449 6.110518 4.490242 5.114563 3.394150 16 C 2.943160 3.467475 3.489293 4.342513 1.490375 17 C 3.475806 4.326353 2.942396 3.470776 2.518205 18 H 2.420214 2.690250 3.339909 4.188891 2.156358 19 H 3.967874 4.296688 4.576341 5.345632 2.117560 20 H 4.562066 5.327883 3.962750 4.293193 3.259557 21 H 3.311520 4.157781 2.409625 2.690050 3.292350 22 H 4.451951 5.591855 2.950410 3.102384 3.801022 23 H 2.954855 3.109059 4.457280 5.598591 1.102314 11 12 13 14 15 11 C 0.000000 12 C 2.393573 0.000000 13 C 1.394191 1.396879 0.000000 14 H 3.393840 1.099543 2.170481 0.000000 15 H 2.172846 2.171388 1.099506 2.508452 0.000000 16 C 2.520592 2.494179 2.889856 3.471786 3.984326 17 C 1.491184 2.889635 2.495677 3.984530 3.473132 18 H 3.300231 3.397410 3.842125 4.315139 4.939545 19 H 3.257121 2.971395 3.461860 3.806909 4.488797 20 H 2.118877 3.468902 2.978247 4.497944 3.813343 21 H 2.154979 3.836744 3.395596 4.933778 4.313936 22 H 1.102134 3.397015 2.172656 4.310368 2.516981 23 H 3.800842 2.170020 3.395479 2.513773 4.309092 16 17 18 19 20 16 C 0.000000 17 C 1.521954 0.000000 18 H 1.123966 2.180533 0.000000 19 H 1.126135 2.171220 1.799251 0.000000 20 H 2.169317 1.125812 2.899052 2.261750 0.000000 21 H 2.180950 1.124190 2.294495 2.907408 1.800375 22 H 3.507766 2.206058 4.175277 4.212550 2.590340 23 H 2.207461 3.506545 2.490755 2.594735 4.216744 21 22 23 21 H 0.000000 22 H 2.489061 0.000000 23 H 4.167708 4.882159 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 8 0 -2.075892 0.003805 0.274384 2 6 0 -0.293637 -0.706525 -1.100660 3 6 0 -0.289931 0.703314 -1.102160 4 1 0 0.064297 -1.349949 -1.907757 5 1 0 0.068286 1.343294 -1.911885 6 6 0 -1.421142 1.141310 -0.239670 7 8 0 -1.878966 2.221751 0.096005 8 6 0 -1.427461 -1.137532 -0.238293 9 8 0 -1.890621 -2.215057 0.099463 10 6 0 1.375371 1.352231 0.127797 11 6 0 1.364787 -1.358034 0.140412 12 6 0 2.309253 0.688513 -0.665082 13 6 0 2.304871 -0.708342 -0.658283 14 1 0 2.919233 1.238116 -1.396422 15 1 0 2.912661 -1.270286 -1.381970 16 6 0 0.968759 0.767047 1.436782 17 6 0 0.957517 -0.754856 1.441926 18 1 0 -0.037306 1.161579 1.745782 19 1 0 1.701129 1.135385 2.208883 20 1 0 1.678124 -1.126202 2.223129 21 1 0 -0.057268 -1.132829 1.743838 22 1 0 1.202815 -2.443952 0.044258 23 1 0 1.221543 2.438093 0.016715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201638 0.8813679 0.6758706 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 470.6045476714 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) = -0.504117207080E-01 A.U. after 14 cycles Convg = 0.8969D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000189605 -0.000144179 -0.000046829 2 6 0.000097734 -0.000031448 0.000023342 3 6 0.000190357 -0.000203504 -0.000117321 4 1 0.000077141 0.000047985 0.000059109 5 1 -0.000080591 -0.000000112 0.000007843 6 6 -0.000267247 -0.000087325 -0.000036432 7 8 -0.000043348 -0.000078895 0.000016647 8 6 0.000157055 0.000376251 -0.000013939 9 8 0.000164016 0.000067716 -0.000047831 10 6 -0.000073326 -0.001217789 0.000521001 11 6 -0.000044888 -0.000696358 0.000848926 12 6 -0.000000711 0.001040186 -0.000371386 13 6 0.000317112 -0.000024771 -0.000013728 14 1 -0.000065989 -0.000036850 0.000074404 15 1 -0.000009616 -0.000015208 0.000015767 16 6 -0.000331601 0.000215256 -0.000409007 17 6 0.000010487 0.000647522 -0.000571536 18 1 0.000027412 0.000092138 -0.000245994 19 1 0.000088540 0.000114023 0.000091627 20 1 0.000071572 0.000104834 0.000146866 21 1 -0.000185962 -0.000006248 0.000097480 22 1 -0.000007177 0.000024745 -0.000152495 23 1 0.000098636 -0.000187968 0.000123486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217789 RMS 0.000297426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000885351 RMS 0.000136618 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 27 28 29 30 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07578 0.00064 0.00383 0.00784 0.01040 Eigenvalues --- 0.01100 0.01206 0.01531 0.02031 0.02182 Eigenvalues --- 0.02371 0.02566 0.02655 0.03042 0.03189 Eigenvalues --- 0.03218 0.03408 0.03613 0.03902 0.04038 Eigenvalues --- 0.04421 0.04469 0.04669 0.05015 0.06281 Eigenvalues --- 0.07115 0.07313 0.07557 0.08056 0.08246 Eigenvalues --- 0.08836 0.10086 0.10385 0.10896 0.12077 Eigenvalues --- 0.12704 0.14199 0.15356 0.16806 0.22958 Eigenvalues --- 0.26109 0.27859 0.29042 0.29559 0.29913 Eigenvalues --- 0.31419 0.32464 0.33317 0.33839 0.35299 Eigenvalues --- 0.35741 0.36164 0.36506 0.37625 0.39656 Eigenvalues --- 0.41522 0.47346 0.47957 0.52394 0.52812 Eigenvalues --- 0.82670 1.10708 1.11544 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D68 D62 1 0.59421 0.57053 -0.15166 -0.13404 0.13029 D6 D61 D67 D8 D46 1 0.12637 0.12523 -0.12280 -0.11768 -0.11694 RFO step: Lambda0=1.600327839D-07 Lambda=-1.98926561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00302762 RMS(Int)= 0.00000522 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66369 0.00005 0.00000 -0.00006 -0.00006 2.66363 R2 2.66307 0.00032 0.00000 0.00114 0.00114 2.66421 R3 2.66422 0.00034 0.00000 0.00126 0.00126 2.66548 R4 2.06449 0.00002 0.00000 0.00001 0.00001 2.06450 R5 2.81246 -0.00007 0.00000 -0.00060 -0.00060 2.81185 R6 4.10340 0.00009 0.00000 -0.00144 -0.00144 4.10196 R7 2.06452 0.00006 0.00000 0.00030 0.00030 2.06481 R8 2.81269 -0.00003 0.00000 -0.00028 -0.00028 2.81241 R9 4.09993 0.00012 0.00000 -0.00144 -0.00144 4.09849 R10 2.30642 0.00009 0.00000 0.00008 0.00008 2.30650 R11 2.30644 0.00017 0.00000 0.00006 0.00006 2.30650 R12 2.63297 0.00089 0.00000 0.00446 0.00446 2.63743 R13 2.81640 -0.00058 0.00000 -0.00177 -0.00177 2.81463 R14 2.08307 0.00002 0.00000 -0.00017 -0.00017 2.08290 R15 2.63464 -0.00008 0.00000 0.00095 0.00095 2.63559 R16 2.81793 -0.00080 0.00000 -0.00468 -0.00468 2.81325 R17 2.08273 0.00003 0.00000 0.00019 0.00019 2.08292 R18 2.63972 0.00005 0.00000 -0.00030 -0.00030 2.63942 R19 2.07784 0.00002 0.00000 -0.00021 -0.00021 2.07763 R20 2.07776 -0.00002 0.00000 -0.00003 -0.00003 2.07774 R21 2.87608 0.00008 0.00000 0.00048 0.00048 2.87655 R22 2.12399 -0.00004 0.00000 0.00003 0.00003 2.12402 R23 2.12809 0.00005 0.00000 0.00011 0.00011 2.12820 R24 2.12748 0.00018 0.00000 0.00095 0.00095 2.12842 R25 2.12441 -0.00016 0.00000 -0.00010 -0.00010 2.12431 A1 1.88302 0.00015 0.00000 0.00070 0.00070 1.88372 A2 2.19852 0.00008 0.00000 0.00098 0.00098 2.19950 A3 1.86734 0.00001 0.00000 0.00005 0.00005 1.86739 A4 1.87406 0.00002 0.00000 -0.00045 -0.00045 1.87361 A5 2.10263 -0.00009 0.00000 -0.00085 -0.00085 2.10178 A6 1.56610 -0.00004 0.00000 -0.00149 -0.00149 1.56461 A7 1.73532 0.00002 0.00000 0.00175 0.00175 1.73707 A8 2.19869 0.00006 0.00000 -0.00058 -0.00058 2.19811 A9 1.86675 0.00007 0.00000 0.00031 0.00030 1.86706 A10 1.87602 -0.00007 0.00000 0.00064 0.00064 1.87666 A11 2.10169 -0.00010 0.00000 -0.00029 -0.00029 2.10140 A12 1.56409 -0.00001 0.00000 -0.00015 -0.00015 1.56393 A13 1.73842 0.00002 0.00000 0.00066 0.00066 1.73908 A14 1.90380 -0.00011 0.00000 -0.00050 -0.00050 1.90330 A15 2.02622 0.00005 0.00000 0.00011 0.00011 2.02633 A16 2.35316 0.00005 0.00000 0.00039 0.00039 2.35355 A17 1.90370 -0.00012 0.00000 -0.00055 -0.00055 1.90316 A18 2.02609 0.00013 0.00000 0.00026 0.00026 2.02636 A19 2.35339 0.00000 0.00000 0.00028 0.00028 2.35367 A20 1.62020 0.00001 0.00000 -0.00082 -0.00082 1.61938 A21 1.74270 -0.00004 0.00000 0.00090 0.00090 1.74360 A22 1.70156 0.00002 0.00000 0.00136 0.00136 1.70292 A23 2.08935 -0.00022 0.00000 -0.00205 -0.00205 2.08730 A24 2.10069 0.00017 0.00000 0.00329 0.00329 2.10398 A25 2.02330 0.00006 0.00000 -0.00174 -0.00174 2.02156 A26 1.61856 0.00003 0.00000 -0.00172 -0.00172 1.61684 A27 1.74050 0.00000 0.00000 0.00121 0.00121 1.74171 A28 1.70471 -0.00007 0.00000 -0.00144 -0.00144 1.70327 A29 2.08940 0.00006 0.00000 0.00133 0.00133 2.09073 A30 2.10396 -0.00012 0.00000 -0.00359 -0.00359 2.10037 A31 2.02034 0.00007 0.00000 0.00297 0.00297 2.02331 A32 2.06176 -0.00020 0.00000 -0.00129 -0.00129 2.06048 A33 2.10857 0.00002 0.00000 -0.00072 -0.00072 2.10785 A34 2.09996 0.00018 0.00000 0.00247 0.00247 2.10243 A35 2.06110 0.00011 0.00000 0.00082 0.00082 2.06192 A36 2.10788 -0.00004 0.00000 -0.00028 -0.00028 2.10759 A37 2.10150 -0.00007 0.00000 -0.00047 -0.00047 2.10103 A38 1.97971 0.00019 0.00000 0.00180 0.00180 1.98151 A39 1.92606 -0.00015 0.00000 -0.00301 -0.00301 1.92305 A40 1.87163 0.00003 0.00000 0.00110 0.00110 1.87274 A41 1.92140 -0.00004 0.00000 -0.00112 -0.00112 1.92028 A42 1.90663 -0.00016 0.00000 -0.00239 -0.00239 1.90425 A43 1.85336 0.00013 0.00000 0.00382 0.00382 1.85718 A44 1.98178 0.00007 0.00000 -0.00056 -0.00056 1.98122 A45 1.87277 -0.00004 0.00000 0.00073 0.00073 1.87349 A46 1.90440 0.00005 0.00000 0.00179 0.00180 1.90620 A47 1.92174 -0.00015 0.00000 -0.00219 -0.00219 1.91955 A48 1.85514 0.00001 0.00000 -0.00176 -0.00176 1.85338 A49 3.90352 -0.00008 0.00000 -0.00275 -0.00275 3.90077 A50 2.16548 0.00001 0.00000 0.00052 0.00052 2.16599 D1 -0.01644 0.00004 0.00000 0.00210 0.00210 -0.01434 D2 3.12243 0.00003 0.00000 0.00317 0.00317 3.12561 D3 0.01689 -0.00002 0.00000 0.00008 0.00008 0.01697 D4 -3.12336 0.00000 0.00000 0.00111 0.00111 -3.12225 D5 0.00377 -0.00002 0.00000 0.00470 0.00470 0.00847 D6 2.64084 0.00000 0.00000 0.00353 0.00353 2.64438 D7 -1.78885 0.00002 0.00000 0.00467 0.00467 -1.78419 D8 -2.63634 0.00002 0.00000 0.00464 0.00464 -2.63170 D9 0.00073 0.00003 0.00000 0.00347 0.00347 0.00420 D10 1.85422 0.00006 0.00000 0.00460 0.00461 1.85882 D11 1.79740 -0.00002 0.00000 0.00283 0.00283 1.80023 D12 -1.84872 0.00000 0.00000 0.00167 0.00167 -1.84706 D13 0.00477 0.00002 0.00000 0.00280 0.00280 0.00757 D14 -0.01087 -0.00001 0.00000 -0.00231 -0.00231 -0.01318 D15 3.12902 -0.00003 0.00000 -0.00361 -0.00361 3.12541 D16 -2.68410 -0.00003 0.00000 -0.00298 -0.00298 -2.68707 D17 0.45579 -0.00006 0.00000 -0.00428 -0.00428 0.45151 D18 1.93600 0.00003 0.00000 -0.00209 -0.00209 1.93391 D19 -1.20730 0.00000 0.00000 -0.00340 -0.00340 -1.21070 D20 -1.03992 -0.00015 0.00000 -0.00327 -0.00327 -1.04319 D21 1.06800 -0.00008 0.00000 -0.00211 -0.00211 1.06589 D22 3.12577 -0.00002 0.00000 0.00090 0.00090 3.12667 D23 1.19190 -0.00008 0.00000 -0.00291 -0.00291 1.18900 D24 -2.98337 -0.00001 0.00000 -0.00175 -0.00175 -2.98511 D25 -0.92560 0.00005 0.00000 0.00126 0.00126 -0.92433 D26 -2.98148 -0.00018 0.00000 -0.00389 -0.00389 -2.98537 D27 -0.87357 -0.00011 0.00000 -0.00273 -0.00273 -0.87630 D28 1.18420 -0.00005 0.00000 0.00028 0.00028 1.18448 D29 0.00964 -0.00004 0.00000 -0.00356 -0.00356 0.00608 D30 -3.12851 -0.00004 0.00000 -0.00492 -0.00492 -3.13343 D31 2.68040 0.00002 0.00000 -0.00476 -0.00476 2.67564 D32 -0.45775 0.00003 0.00000 -0.00612 -0.00612 -0.46387 D33 -1.94041 0.00000 0.00000 -0.00461 -0.00461 -1.94502 D34 1.20463 0.00001 0.00000 -0.00597 -0.00596 1.19866 D35 1.03195 -0.00005 0.00000 -0.00183 -0.00182 1.03012 D36 -1.07664 0.00018 0.00000 0.00033 0.00033 -1.07631 D37 -3.13719 0.00012 0.00000 0.00156 0.00156 -3.13563 D38 -1.19973 -0.00010 0.00000 -0.00129 -0.00129 -1.20102 D39 2.97487 0.00013 0.00000 0.00086 0.00086 2.97573 D40 0.91432 0.00008 0.00000 0.00210 0.00210 0.91641 D41 2.97471 0.00001 0.00000 -0.00103 -0.00103 2.97368 D42 0.86612 0.00024 0.00000 0.00112 0.00112 0.86725 D43 -1.19443 0.00018 0.00000 0.00236 0.00236 -1.19207 D44 -1.19651 -0.00002 0.00000 -0.00005 -0.00004 -1.19656 D45 1.77381 0.00004 0.00000 0.00323 0.00323 1.77704 D46 0.60165 -0.00010 0.00000 0.00014 0.00014 0.60178 D47 -2.71121 -0.00004 0.00000 0.00342 0.00341 -2.70780 D48 -2.94856 -0.00007 0.00000 -0.00166 -0.00166 -2.95022 D49 0.02176 -0.00001 0.00000 0.00162 0.00162 0.02338 D50 1.14809 -0.00001 0.00000 -0.00413 -0.00414 1.14396 D51 -1.01713 0.00002 0.00000 -0.00167 -0.00167 -1.01880 D52 -3.02852 -0.00007 0.00000 -0.00525 -0.00525 -3.03378 D53 -0.58014 0.00007 0.00000 -0.00316 -0.00316 -0.58330 D54 -2.74536 0.00009 0.00000 -0.00069 -0.00069 -2.74605 D55 1.52643 0.00000 0.00000 -0.00428 -0.00428 1.52215 D56 2.95257 0.00001 0.00000 -0.00260 -0.00260 2.94996 D57 0.78735 0.00003 0.00000 -0.00013 -0.00013 0.78721 D58 -1.22405 -0.00006 0.00000 -0.00372 -0.00372 -1.22777 D59 1.19562 0.00004 0.00000 0.00135 0.00135 1.19696 D60 -1.77605 0.00001 0.00000 0.00092 0.00092 -1.77513 D61 -0.59901 0.00001 0.00000 0.00073 0.00073 -0.59828 D62 2.71251 -0.00002 0.00000 0.00030 0.00030 2.71281 D63 2.95088 -0.00004 0.00000 -0.00195 -0.00195 2.94893 D64 -0.02079 -0.00007 0.00000 -0.00238 -0.00238 -0.02316 D65 -1.15642 0.00001 0.00000 -0.00225 -0.00224 -1.15866 D66 3.02093 -0.00006 0.00000 -0.00465 -0.00465 3.01627 D67 0.56856 0.00006 0.00000 -0.00320 -0.00320 0.56536 D68 -1.53728 -0.00001 0.00000 -0.00561 -0.00561 -1.54289 D69 -2.96246 0.00007 0.00000 -0.00211 -0.00211 -2.96457 D70 1.21488 -0.00001 0.00000 -0.00452 -0.00452 1.21037 D71 0.00145 -0.00004 0.00000 -0.00008 -0.00008 0.00137 D72 2.97376 0.00000 0.00000 0.00036 0.00037 2.97413 D73 -2.96975 -0.00008 0.00000 -0.00302 -0.00302 -2.97277 D74 0.00256 -0.00005 0.00000 -0.00258 -0.00258 -0.00001 D75 0.00734 0.00001 0.00000 0.00455 0.00455 0.01189 D76 2.09526 0.00004 0.00000 0.00637 0.00637 2.10163 D77 -2.15814 0.00000 0.00000 0.00404 0.00404 -2.15410 D78 2.17510 -0.00007 0.00000 0.00106 0.00106 2.17615 D79 -2.02017 -0.00005 0.00000 0.00287 0.00287 -2.01730 D80 0.00962 -0.00009 0.00000 0.00054 0.00054 0.01016 D81 -2.07935 -0.00004 0.00000 0.00365 0.00365 -2.07570 D82 0.00857 -0.00001 0.00000 0.00547 0.00547 0.01404 D83 2.03836 -0.00005 0.00000 0.00314 0.00314 2.04149 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.016297 0.001800 NO RMS Displacement 0.003028 0.001200 NO Predicted change in Energy=-9.875027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.944751 0.160676 -0.085507 2 6 0 0.283312 2.396353 -0.452737 3 6 0 -0.884563 1.605404 -0.456356 4 1 0 0.424459 3.336172 -0.991574 5 1 0 -1.804273 1.822165 -1.005025 6 6 0 -0.456927 0.198100 -0.229311 7 8 0 -1.033924 -0.874341 -0.147585 8 6 0 1.431080 1.476129 -0.229429 9 8 0 2.641450 1.612712 -0.151423 10 6 0 -1.928274 1.973333 1.408880 11 6 0 0.323309 3.483045 1.425902 12 6 0 -2.050813 3.339239 1.149690 13 6 0 -0.890361 4.116463 1.159511 14 1 0 -3.000910 3.760736 0.791349 15 1 0 -0.915815 5.158168 0.808676 16 6 0 -0.900163 1.497468 2.375819 17 6 0 0.367586 2.340031 2.378696 18 1 0 -0.646558 0.421254 2.173871 19 1 0 -1.365213 1.527756 3.401064 20 1 0 0.526348 2.767404 3.408612 21 1 0 1.260747 1.690887 2.167594 22 1 0 1.275619 4.014625 1.266360 23 1 0 -2.777510 1.292066 1.236906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360214 0.000000 3 C 2.360330 1.410512 0.000000 4 H 3.342968 1.092488 2.235074 0.000000 5 H 3.341136 2.234441 1.092653 2.694373 0.000000 6 C 1.409532 2.330277 1.488263 3.347445 2.248258 7 O 2.233891 3.539162 2.503354 4.535154 2.932539 8 C 1.409839 1.487968 2.330324 2.248091 3.344966 9 O 2.234176 2.503137 3.539181 2.931078 4.531772 10 C 3.711224 2.921587 2.168826 3.626963 2.421810 11 C 3.702525 2.170665 2.920169 2.424046 3.632428 12 C 4.538984 2.984116 2.635471 3.272919 2.646714 13 C 4.534970 2.633558 2.986047 2.639086 3.283939 14 H 5.412721 3.767679 3.268203 3.884871 2.901199 15 H 5.407051 3.264459 3.771395 2.890831 3.899716 16 C 3.353931 3.195205 2.834274 4.058916 3.514676 17 C 3.339911 2.833247 3.185133 3.514862 4.053977 18 H 2.775780 3.415369 2.894296 4.434397 3.661726 19 H 4.400116 4.280639 3.888025 5.076275 4.437687 20 H 4.379379 3.886741 4.275381 4.437963 5.079907 21 H 2.741873 2.884301 3.390394 3.658782 4.413286 22 H 4.097553 2.561010 3.665853 2.506599 4.410420 23 H 4.109020 3.666466 2.559016 4.404214 2.500889 6 7 8 9 10 6 C 0.000000 7 O 1.220546 0.000000 8 C 2.279896 3.407000 0.000000 9 O 3.406924 4.437772 1.220547 0.000000 10 C 2.828424 3.366258 3.770480 4.842207 0.000000 11 C 3.760235 4.827500 2.827542 3.370442 2.710930 12 C 3.782707 4.524516 4.182909 5.166345 1.395670 13 C 4.179744 5.161127 3.780159 4.523384 2.394254 14 H 4.495106 5.121969 5.089593 6.110569 2.174098 15 H 5.088249 6.108973 4.488095 5.113334 3.395363 16 C 2.944745 3.465680 3.496065 4.352386 1.489440 17 C 3.474103 4.321865 2.946127 3.478642 2.519124 18 H 2.420959 2.686592 3.347416 4.199710 2.153360 19 H 3.971472 4.297991 4.582837 5.355439 2.117634 20 H 4.560990 5.323841 3.965006 4.298932 3.264145 21 H 3.305143 4.148007 2.412645 2.700054 3.290178 22 H 4.450237 5.588847 2.950511 3.105606 3.801593 23 H 2.954938 3.106481 4.460520 5.603159 1.102226 11 12 13 14 15 11 C 0.000000 12 C 2.394458 0.000000 13 C 1.394696 1.396719 0.000000 14 H 3.395615 1.099433 2.171751 0.000000 15 H 2.173116 2.170948 1.099492 2.510127 0.000000 16 C 2.518282 2.493894 2.887670 3.470744 3.982073 17 C 1.488710 2.890939 2.494906 3.985579 3.471884 18 H 3.297676 3.396398 3.839654 4.313524 4.937066 19 H 3.252004 2.969883 3.457087 3.804250 4.483562 20 H 2.117665 3.474404 2.980852 4.503146 3.815135 21 H 2.154235 3.836616 3.395131 4.933563 4.313481 22 H 1.102236 3.396308 2.171003 4.310312 2.513871 23 H 3.801471 2.174077 3.397725 2.518484 4.312312 16 17 18 19 20 16 C 0.000000 17 C 1.522205 0.000000 18 H 1.123983 2.179942 0.000000 19 H 1.126195 2.169705 1.801892 0.000000 20 H 2.171251 1.126312 2.899088 2.261589 0.000000 21 H 2.179519 1.124139 2.291248 2.905809 1.799543 22 H 3.507279 2.205919 4.175004 4.208975 2.589635 23 H 2.205390 3.506215 2.485393 2.594940 4.220000 21 22 23 21 H 0.000000 22 H 2.492429 0.000000 23 H 4.163263 4.882729 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 8 0 -2.077442 0.010107 0.273379 2 6 0 -0.295583 -0.709283 -1.097046 3 6 0 -0.288236 0.701201 -1.102226 4 1 0 0.062682 -1.356605 -1.900881 5 1 0 0.070284 1.337722 -1.914749 6 6 0 -1.417450 1.144750 -0.240213 7 8 0 -1.869728 2.227270 0.096429 8 6 0 -1.432600 -1.135093 -0.236857 9 8 0 -1.901563 -2.210386 0.100123 10 6 0 1.380129 1.350088 0.122238 11 6 0 1.359670 -1.360653 0.146997 12 6 0 2.311615 0.678499 -0.670982 13 6 0 2.300929 -0.718108 -0.656958 14 1 0 2.923808 1.223856 -1.403483 15 1 0 2.905127 -1.286081 -1.378923 16 6 0 0.976363 0.770101 1.433352 17 6 0 0.956248 -0.751932 1.444290 18 1 0 -0.027553 1.170500 1.741848 19 1 0 1.714163 1.134526 2.202221 20 1 0 1.672964 -1.126538 2.228233 21 1 0 -0.061353 -1.120491 1.748167 22 1 0 1.194695 -2.446332 0.052086 23 1 0 1.228533 2.436102 0.010469 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199931 0.8809776 0.6754639 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 470.5638755136 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) = -0.504125751110E-01 A.U. after 13 cycles Convg = 0.6863D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000108325 0.000060739 0.000025990 2 6 -0.000072428 0.000023282 0.000300948 3 6 -0.000121474 0.000128109 0.000268060 4 1 -0.000022249 -0.000054729 -0.000159052 5 1 0.000018687 -0.000005202 0.000011124 6 6 0.000053073 0.000074669 -0.000104458 7 8 -0.000004719 -0.000021660 -0.000031614 8 6 -0.000056080 -0.000125225 0.000025406 9 8 -0.000057610 -0.000028844 0.000023899 10 6 -0.000053242 0.001101618 -0.000480203 11 6 -0.000120620 0.000555013 -0.000813390 12 6 0.000336975 -0.000876496 0.000221176 13 6 -0.000427150 -0.000223712 0.000058640 14 1 0.000060592 -0.000012820 -0.000011460 15 1 0.000022027 0.000011688 0.000039560 16 6 0.000241505 0.000002866 0.000113218 17 6 0.000099929 -0.000479581 0.000512883 18 1 0.000036192 -0.000022622 0.000128459 19 1 -0.000005297 -0.000161765 -0.000025525 20 1 -0.000160835 -0.000038268 -0.000023226 21 1 0.000027286 0.000045966 -0.000045868 22 1 0.000146444 -0.000087506 0.000031086 23 1 -0.000049331 0.000134478 -0.000065653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001101618 RMS 0.000258222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000920628 RMS 0.000111607 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 27 28 29 30 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07753 -0.00433 0.00369 0.00750 0.01029 Eigenvalues --- 0.01093 0.01216 0.01531 0.02040 0.02202 Eigenvalues --- 0.02374 0.02582 0.02675 0.03042 0.03143 Eigenvalues --- 0.03287 0.03416 0.03823 0.03904 0.04039 Eigenvalues --- 0.04410 0.04462 0.04671 0.05104 0.06272 Eigenvalues --- 0.07121 0.07423 0.07571 0.08213 0.08321 Eigenvalues --- 0.08848 0.10090 0.10406 0.10889 0.12086 Eigenvalues --- 0.12736 0.14206 0.15356 0.16874 0.22957 Eigenvalues --- 0.26114 0.28068 0.29527 0.29772 0.29927 Eigenvalues --- 0.31425 0.32466 0.33331 0.33848 0.35463 Eigenvalues --- 0.35754 0.36420 0.36792 0.37661 0.39781 Eigenvalues --- 0.41600 0.47346 0.48479 0.52466 0.52966 Eigenvalues --- 0.82875 1.10712 1.11547 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D8 D53 1 0.59187 0.57430 -0.15066 -0.12714 0.12708 D62 D46 D61 D32 D47 1 0.12398 -0.12019 0.11856 0.11630 -0.11431 RFO step: Lambda0=7.022542459D-07 Lambda=-4.33070445D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06943953 RMS(Int)= 0.00243953 Iteration 2 RMS(Cart)= 0.00304750 RMS(Int)= 0.00056095 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.00056094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66363 0.00004 0.00000 -0.00181 -0.00177 2.66186 R2 2.66421 -0.00011 0.00000 0.00005 0.00016 2.66437 R3 2.66548 -0.00020 0.00000 0.01511 0.01470 2.68018 R4 2.06450 0.00003 0.00000 -0.00093 -0.00093 2.06357 R5 2.81185 0.00002 0.00000 0.00304 0.00307 2.81492 R6 4.10196 -0.00020 0.00000 -0.06527 -0.06524 4.03672 R7 2.06481 -0.00002 0.00000 -0.00254 -0.00254 2.06227 R8 2.81241 -0.00002 0.00000 -0.00362 -0.00370 2.80871 R9 4.09849 -0.00022 0.00000 0.02406 0.02385 4.12234 R10 2.30650 0.00002 0.00000 -0.00023 -0.00023 2.30627 R11 2.30650 -0.00006 0.00000 0.00026 0.00026 2.30676 R12 2.63743 -0.00092 0.00000 0.02865 0.02912 2.66656 R13 2.81463 0.00035 0.00000 -0.01280 -0.01282 2.80181 R14 2.08290 -0.00003 0.00000 0.00063 0.00063 2.08354 R15 2.63559 -0.00003 0.00000 0.01251 0.01279 2.64839 R16 2.81325 0.00054 0.00000 -0.01578 -0.01614 2.79712 R17 2.08292 0.00008 0.00000 -0.00030 -0.00030 2.08262 R18 2.63942 -0.00026 0.00000 -0.00254 -0.00173 2.63769 R19 2.07763 -0.00005 0.00000 -0.00018 -0.00018 2.07745 R20 2.07774 0.00000 0.00000 -0.00095 -0.00095 2.07679 R21 2.87655 -0.00017 0.00000 0.00609 0.00558 2.88213 R22 2.12402 0.00001 0.00000 0.00137 0.00137 2.12539 R23 2.12820 -0.00003 0.00000 0.00159 0.00159 2.12979 R24 2.12842 -0.00006 0.00000 0.00302 0.00302 2.13144 R25 2.12431 0.00000 0.00000 -0.00001 -0.00001 2.12430 A1 1.88372 -0.00005 0.00000 0.00159 0.00146 1.88518 A2 2.19950 -0.00008 0.00000 -0.00449 -0.00462 2.19488 A3 1.86739 0.00003 0.00000 -0.00510 -0.00534 1.86205 A4 1.87361 -0.00002 0.00000 0.02239 0.02154 1.89515 A5 2.10178 0.00004 0.00000 -0.00630 -0.00647 2.09531 A6 1.56461 0.00004 0.00000 0.01034 0.01061 1.57523 A7 1.73707 0.00001 0.00000 -0.00254 -0.00193 1.73514 A8 2.19811 -0.00004 0.00000 0.00433 0.00444 2.20255 A9 1.86706 -0.00001 0.00000 0.00006 -0.00016 1.86690 A10 1.87666 0.00002 0.00000 -0.02579 -0.02677 1.84989 A11 2.10140 0.00002 0.00000 0.00626 0.00619 2.10759 A12 1.56393 0.00000 0.00000 0.00761 0.00807 1.57201 A13 1.73908 0.00004 0.00000 -0.00318 -0.00287 1.73621 A14 1.90330 0.00002 0.00000 0.00173 0.00138 1.90468 A15 2.02633 -0.00001 0.00000 -0.00066 -0.00057 2.02576 A16 2.35355 -0.00001 0.00000 -0.00111 -0.00103 2.35252 A17 1.90316 0.00002 0.00000 0.00169 0.00150 1.90465 A18 2.02636 -0.00004 0.00000 0.00064 0.00061 2.02696 A19 2.35367 0.00002 0.00000 -0.00227 -0.00229 2.35138 A20 1.61938 0.00000 0.00000 -0.01155 -0.01144 1.60795 A21 1.74360 0.00004 0.00000 -0.01658 -0.01678 1.72682 A22 1.70292 -0.00003 0.00000 0.00551 0.00567 1.70859 A23 2.08730 0.00010 0.00000 0.01643 0.01546 2.10277 A24 2.10398 -0.00009 0.00000 -0.01018 -0.00989 2.09410 A25 2.02156 -0.00002 0.00000 0.00263 0.00305 2.02461 A26 1.61684 -0.00003 0.00000 0.01586 0.01615 1.63298 A27 1.74171 0.00003 0.00000 0.03457 0.03432 1.77603 A28 1.70327 0.00002 0.00000 -0.01434 -0.01439 1.68888 A29 2.09073 -0.00011 0.00000 -0.01105 -0.01274 2.07799 A30 2.10037 0.00017 0.00000 -0.01510 -0.01467 2.08569 A31 2.02331 -0.00007 0.00000 0.01160 0.01209 2.03540 A32 2.06048 0.00022 0.00000 -0.00697 -0.00766 2.05282 A33 2.10785 -0.00009 0.00000 -0.00526 -0.00501 2.10284 A34 2.10243 -0.00013 0.00000 0.00928 0.00955 2.11198 A35 2.06192 -0.00005 0.00000 -0.00536 -0.00618 2.05574 A36 2.10759 -0.00001 0.00000 0.00402 0.00443 2.11202 A37 2.10103 0.00005 0.00000 0.00206 0.00249 2.10352 A38 1.98151 -0.00009 0.00000 0.00622 0.00292 1.98443 A39 1.92305 0.00011 0.00000 -0.00805 -0.00699 1.91607 A40 1.87274 0.00000 0.00000 0.01055 0.01148 1.88422 A41 1.92028 -0.00001 0.00000 0.00184 0.00278 1.92307 A42 1.90425 0.00006 0.00000 -0.00019 0.00075 1.90499 A43 1.85718 -0.00009 0.00000 -0.01126 -0.01173 1.84545 A44 1.98122 -0.00010 0.00000 -0.00785 -0.01094 1.97028 A45 1.87349 0.00009 0.00000 -0.01346 -0.01256 1.86094 A46 1.90620 -0.00006 0.00000 0.00906 0.00960 1.91580 A47 1.91955 0.00011 0.00000 -0.00818 -0.00676 1.91279 A48 1.85338 0.00001 0.00000 0.00888 0.00835 1.86173 A49 3.90077 0.00001 0.00000 -0.01602 -0.01770 3.88308 A50 2.16599 -0.00004 0.00000 0.00455 0.00457 2.17056 D1 -0.01434 -0.00004 0.00000 -0.02619 -0.02602 -0.04036 D2 3.12561 -0.00003 0.00000 -0.04394 -0.04363 3.08198 D3 0.01697 0.00001 0.00000 -0.00098 -0.00131 0.01566 D4 -3.12225 0.00003 0.00000 -0.02087 -0.02131 3.13963 D5 0.00847 -0.00002 0.00000 -0.10033 -0.10033 -0.09186 D6 2.64438 -0.00007 0.00000 -0.07741 -0.07729 2.56709 D7 -1.78419 -0.00002 0.00000 -0.09154 -0.09135 -1.87553 D8 -2.63170 0.00000 0.00000 -0.06635 -0.06644 -2.69815 D9 0.00420 -0.00005 0.00000 -0.04342 -0.04340 -0.03920 D10 1.85882 0.00000 0.00000 -0.05755 -0.05746 1.80137 D11 1.80023 -0.00002 0.00000 -0.07052 -0.07080 1.72942 D12 -1.84706 -0.00006 0.00000 -0.04760 -0.04776 -1.89481 D13 0.00757 -0.00002 0.00000 -0.06172 -0.06182 -0.05425 D14 -0.01318 0.00003 0.00000 0.02898 0.02909 0.01592 D15 3.12541 0.00000 0.00000 0.05418 0.05438 -3.10340 D16 -2.68707 0.00008 0.00000 0.06008 0.06004 -2.62703 D17 0.45151 0.00006 0.00000 0.08528 0.08533 0.53684 D18 1.93391 0.00002 0.00000 0.05080 0.05014 1.98405 D19 -1.21070 0.00000 0.00000 0.07601 0.07543 -1.13527 D20 -1.04319 0.00018 0.00000 0.04485 0.04494 -0.99825 D21 1.06589 0.00007 0.00000 0.04255 0.04192 1.10780 D22 3.12667 0.00001 0.00000 0.05923 0.05896 -3.09756 D23 1.18900 0.00011 0.00000 0.04934 0.04974 1.23873 D24 -2.98511 0.00000 0.00000 0.04704 0.04672 -2.93840 D25 -0.92433 -0.00006 0.00000 0.06372 0.06376 -0.86057 D26 -2.98537 0.00015 0.00000 0.04468 0.04501 -2.94036 D27 -0.87630 0.00004 0.00000 0.04238 0.04199 -0.83431 D28 1.18448 -0.00002 0.00000 0.05906 0.05903 1.24351 D29 0.00608 0.00006 0.00000 0.04443 0.04433 0.05042 D30 -3.13343 0.00004 0.00000 0.06692 0.06662 -3.06680 D31 2.67564 -0.00001 0.00000 0.06530 0.06539 2.74103 D32 -0.46387 -0.00002 0.00000 0.08778 0.08768 -0.37619 D33 -1.94502 0.00002 0.00000 0.07376 0.07460 -1.87042 D34 1.19866 0.00001 0.00000 0.09625 0.09689 1.29555 D35 1.03012 0.00001 0.00000 0.05769 0.05741 1.08754 D36 -1.07631 -0.00010 0.00000 0.04614 0.04659 -1.02973 D37 -3.13563 -0.00009 0.00000 0.04595 0.04599 -3.08964 D38 -1.20102 0.00004 0.00000 0.05613 0.05578 -1.14524 D39 2.97573 -0.00007 0.00000 0.04458 0.04496 3.02069 D40 0.91641 -0.00005 0.00000 0.04439 0.04436 0.96077 D41 2.97368 0.00002 0.00000 0.04858 0.04819 3.02187 D42 0.86725 -0.00009 0.00000 0.03703 0.03736 0.90460 D43 -1.19207 -0.00007 0.00000 0.03684 0.03677 -1.15531 D44 -1.19656 0.00000 0.00000 0.00050 0.00068 -1.19588 D45 1.77704 -0.00002 0.00000 -0.01831 -0.01798 1.75907 D46 0.60178 0.00006 0.00000 -0.02268 -0.02315 0.57863 D47 -2.70780 0.00004 0.00000 -0.04150 -0.04181 -2.74961 D48 -2.95022 0.00005 0.00000 0.00270 0.00243 -2.94779 D49 0.02338 0.00002 0.00000 -0.01612 -0.01623 0.00715 D50 1.14396 0.00004 0.00000 0.08788 0.08746 1.23141 D51 -1.01880 0.00003 0.00000 0.08710 0.08706 -0.93174 D52 -3.03378 0.00007 0.00000 0.09878 0.09828 -2.93549 D53 -0.58330 -0.00001 0.00000 0.10713 0.10728 -0.47602 D54 -2.74605 -0.00002 0.00000 0.10635 0.10688 -2.63917 D55 1.52215 0.00002 0.00000 0.11803 0.11811 1.64026 D56 2.94996 0.00002 0.00000 0.08604 0.08579 3.03576 D57 0.78721 0.00001 0.00000 0.08526 0.08539 0.87260 D58 -1.22777 0.00005 0.00000 0.09694 0.09662 -1.13115 D59 1.19696 -0.00003 0.00000 0.00577 0.00566 1.20262 D60 -1.77513 -0.00002 0.00000 0.00075 0.00052 -1.77461 D61 -0.59828 -0.00003 0.00000 -0.04206 -0.04142 -0.63970 D62 2.71281 -0.00002 0.00000 -0.04708 -0.04656 2.66625 D63 2.94893 0.00000 0.00000 -0.00375 -0.00382 2.94512 D64 -0.02316 0.00001 0.00000 -0.00877 -0.00895 -0.03212 D65 -1.15866 0.00002 0.00000 0.09215 0.09224 -1.06642 D66 3.01627 0.00010 0.00000 0.09498 0.09547 3.11175 D67 0.56536 -0.00003 0.00000 0.12894 0.12844 0.69380 D68 -1.54289 0.00005 0.00000 0.13177 0.13167 -1.41122 D69 -2.96457 -0.00001 0.00000 0.08652 0.08608 -2.87849 D70 1.21037 0.00007 0.00000 0.08936 0.08931 1.29968 D71 0.00137 0.00003 0.00000 -0.01142 -0.01152 -0.01014 D72 2.97413 0.00001 0.00000 -0.00622 -0.00620 2.96793 D73 -2.97277 0.00005 0.00000 0.00879 0.00871 -2.96406 D74 -0.00001 0.00003 0.00000 0.01399 0.01402 0.01401 D75 0.01189 -0.00005 0.00000 -0.14983 -0.14964 -0.13775 D76 2.10163 -0.00005 0.00000 -0.16568 -0.16597 1.93566 D77 -2.15410 -0.00001 0.00000 -0.15439 -0.15421 -2.30831 D78 2.17615 0.00003 0.00000 -0.15443 -0.15454 2.02161 D79 -2.01730 0.00003 0.00000 -0.17028 -0.17088 -2.18817 D80 0.01016 0.00007 0.00000 -0.15899 -0.15911 -0.14895 D81 -2.07570 -0.00004 0.00000 -0.16709 -0.16668 -2.24238 D82 0.01404 -0.00004 0.00000 -0.18293 -0.18302 -0.16898 D83 2.04149 0.00000 0.00000 -0.17164 -0.17125 1.87024 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.283751 0.001800 NO RMS Displacement 0.069544 0.001200 NO Predicted change in Energy=-1.262518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.878054 0.123746 -0.072610 2 6 0 0.285923 2.382790 -0.432192 3 6 0 -0.906107 1.615197 -0.469832 4 1 0 0.472499 3.299699 -0.995151 5 1 0 -1.823877 1.875612 -0.999769 6 6 0 -0.512788 0.193949 -0.284185 7 8 0 -1.107650 -0.871598 -0.297739 8 6 0 1.400017 1.430032 -0.167753 9 8 0 2.604683 1.540928 -0.004794 10 6 0 -1.905584 1.963403 1.437656 11 6 0 0.327874 3.485832 1.396640 12 6 0 -2.051946 3.341001 1.169424 13 6 0 -0.895089 4.121547 1.142999 14 1 0 -3.013664 3.741774 0.818671 15 1 0 -0.929757 5.158810 0.781532 16 6 0 -0.838143 1.483737 2.348017 17 6 0 0.379246 2.400873 2.402191 18 1 0 -0.527376 0.443197 2.055327 19 1 0 -1.278163 1.391998 3.381546 20 1 0 0.436541 2.899512 3.412266 21 1 0 1.316484 1.790341 2.290352 22 1 0 1.269818 4.023877 1.202169 23 1 0 -2.757642 1.279588 1.289220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362879 0.000000 3 C 2.359118 1.418291 0.000000 4 H 3.332002 1.091996 2.239210 0.000000 5 H 3.350983 2.242906 1.091307 2.702108 0.000000 6 C 1.408593 2.334710 1.486307 3.334958 2.249223 7 O 2.232580 3.542762 2.500877 4.514751 2.924550 8 C 1.409922 1.489591 2.333183 2.245113 3.359209 9 O 2.234782 2.503607 3.542233 2.936033 4.551278 10 C 3.662497 2.911171 2.181447 3.655067 2.440373 11 C 3.710124 2.136138 2.916454 2.403378 3.600780 12 C 4.525294 2.991483 2.641687 3.325644 2.627694 13 C 4.539180 2.626650 2.980459 2.667849 3.240112 14 H 5.387948 3.781371 3.259504 3.954581 2.864416 15 H 5.417528 3.264550 3.758147 2.929030 3.840817 16 C 3.264100 3.130716 2.821732 4.023962 3.511824 17 C 3.399818 2.835976 3.243136 3.515468 4.086928 18 H 2.570098 3.257487 2.809528 4.297065 3.614738 19 H 4.264848 4.239413 3.875739 5.085235 4.441577 20 H 4.477072 3.881951 4.303818 4.425694 5.062007 21 H 2.924611 2.970740 3.548126 3.712816 4.549069 22 H 4.121840 2.516416 3.651298 2.447113 4.362857 23 H 4.050783 3.666551 2.575865 4.442185 2.542957 6 7 8 9 10 6 C 0.000000 7 O 1.220424 0.000000 8 C 2.280413 3.406287 0.000000 9 O 3.407497 4.437061 1.220685 0.000000 10 C 2.834711 3.418410 3.713330 4.754119 0.000000 11 C 3.790565 4.890690 2.796986 3.306135 2.703296 12 C 3.792878 4.559634 4.166041 5.128669 1.411080 13 C 4.196312 5.201193 3.772246 4.497268 2.401147 14 H 4.478586 5.114926 5.079150 6.089962 2.184854 15 H 5.095043 6.128809 4.498086 5.118558 3.404903 16 C 2.949220 3.552502 3.367692 4.170377 1.482655 17 C 3.589270 4.495504 2.930720 3.389049 2.518363 18 H 2.352798 2.757232 3.103349 3.906265 2.142895 19 H 3.931756 4.323203 4.446529 5.154219 2.121054 20 H 4.678146 5.510893 3.988007 4.268828 3.203269 21 H 3.538777 4.434023 2.485776 2.643740 3.337478 22 H 4.478313 5.645154 2.936268 3.066539 3.792649 23 H 2.948489 3.141420 4.408121 5.522436 1.102560 11 12 13 14 15 11 C 0.000000 12 C 2.395026 0.000000 13 C 1.401465 1.395804 0.000000 14 H 3.400799 1.099340 2.176644 0.000000 15 H 2.181479 2.171220 1.098988 2.520325 0.000000 16 C 2.504616 2.512335 2.900578 3.488627 3.996052 17 C 1.480172 2.883444 2.483991 3.977108 3.456333 18 H 3.228459 3.392109 3.807599 4.311792 4.901170 19 H 3.302022 3.048088 3.550813 3.886095 4.590243 20 H 2.101982 3.379027 2.901065 4.397733 3.727192 21 H 2.156562 3.873932 3.412037 4.972335 4.320731 22 H 1.102075 3.391387 2.167916 4.309857 2.510604 23 H 3.794662 2.182151 3.401061 2.519786 4.318249 16 17 18 19 20 16 C 0.000000 17 C 1.525158 0.000000 18 H 1.124707 2.185125 0.000000 19 H 1.127038 2.173469 1.795205 0.000000 20 H 2.182169 1.127907 2.967137 2.283363 0.000000 21 H 2.177096 1.124132 2.295616 2.842810 1.806447 22 H 3.494106 2.206200 4.096224 4.262473 2.615928 23 H 2.201637 3.512271 2.502110 2.565019 4.163446 21 22 23 21 H 0.000000 22 H 2.484956 0.000000 23 H 4.226303 4.874334 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 8 0 -2.064621 -0.119148 0.276895 2 6 0 -0.241775 -0.656405 -1.127308 3 6 0 -0.336205 0.757507 -1.068279 4 1 0 0.117281 -1.236928 -1.979674 5 1 0 0.009435 1.458853 -1.829593 6 6 0 -1.511137 1.078513 -0.216457 7 8 0 -2.080690 2.107166 0.110525 8 6 0 -1.329811 -1.194188 -0.263682 9 8 0 -1.686732 -2.312204 0.072058 10 6 0 1.262669 1.411490 0.263868 11 6 0 1.451723 -1.274033 0.018854 12 6 0 2.258627 0.896428 -0.592827 13 6 0 2.347936 -0.490620 -0.720856 14 1 0 2.815731 1.564269 -1.265264 15 1 0 2.990004 -0.939835 -1.491395 16 6 0 0.863474 0.670121 1.484230 17 6 0 1.069792 -0.837463 1.380634 18 1 0 -0.208867 0.898730 1.734806 19 1 0 1.470380 1.067910 2.346578 20 1 0 1.905372 -1.156248 2.067917 21 1 0 0.143562 -1.369668 1.730675 22 1 0 1.367820 -2.351716 -0.195924 23 1 0 1.033870 2.490027 0.256993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227743 0.8822143 0.6766346 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 470.7940508170 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) = -0.494574303725E-01 A.U. after 15 cycles Convg = 0.5551D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001910569 0.000403820 -0.000360294 2 6 -0.001377011 -0.000941174 0.004118868 3 6 0.000294686 0.002899205 0.006418500 4 1 -0.000421239 0.000469737 -0.000950178 5 1 0.000506156 -0.000168201 -0.001384054 6 6 -0.000621877 0.001328481 -0.002344666 7 8 -0.000618875 -0.000651590 0.001171701 8 6 -0.000833874 -0.000381219 0.000538749 9 8 0.000059647 -0.000420091 -0.000844931 10 6 -0.002436216 0.012928403 -0.011047856 11 6 -0.000368693 0.005353624 -0.009607658 12 6 0.006293353 -0.010865635 0.002236398 13 6 -0.006014688 -0.003574849 0.000004220 14 1 0.000455338 -0.000003506 0.001353668 15 1 0.000377830 -0.000059981 -0.000005072 16 6 0.002258728 -0.000275474 0.005604998 17 6 -0.001494294 -0.006110093 0.003958512 18 1 0.000748909 -0.000052071 0.000966483 19 1 0.000220202 0.000829077 -0.000297971 20 1 -0.000301472 -0.001911643 0.000038393 21 1 -0.000000512 0.000656843 -0.000507083 22 1 0.001180169 0.000038281 0.001053423 23 1 0.000183163 0.000508055 -0.000114149 ------------------------------------------------------------------- Cartesian Forces: Max 0.012928403 RMS 0.003447707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012084317 RMS 0.001472971 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 19 35 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07881 0.00197 0.00371 0.00783 0.01025 Eigenvalues --- 0.01150 0.01178 0.01573 0.02028 0.02226 Eigenvalues --- 0.02392 0.02573 0.02706 0.03027 0.03147 Eigenvalues --- 0.03304 0.03444 0.03811 0.03890 0.04064 Eigenvalues --- 0.04413 0.04478 0.04793 0.05074 0.06317 Eigenvalues --- 0.06960 0.07414 0.07495 0.08258 0.08412 Eigenvalues --- 0.08829 0.10120 0.10451 0.10924 0.12086 Eigenvalues --- 0.12836 0.14202 0.15367 0.16878 0.22998 Eigenvalues --- 0.26114 0.28143 0.29528 0.29912 0.29974 Eigenvalues --- 0.31426 0.32467 0.33329 0.33850 0.35480 Eigenvalues --- 0.35763 0.36448 0.37003 0.37652 0.39814 Eigenvalues --- 0.41610 0.47315 0.48960 0.52548 0.52999 Eigenvalues --- 0.83180 1.10713 1.11552 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D68 1 0.59609 0.57552 -0.14904 0.12937 -0.12319 D46 D47 D6 D53 D8 1 -0.12143 -0.12037 0.11914 0.11786 -0.11665 RFO step: Lambda0=2.409859590D-04 Lambda=-1.73861448D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03407614 RMS(Int)= 0.00060193 Iteration 2 RMS(Cart)= 0.00075311 RMS(Int)= 0.00016041 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66186 0.00116 0.00000 0.00364 0.00365 2.66550 R2 2.66437 -0.00091 0.00000 -0.00084 -0.00081 2.66356 R3 2.68018 -0.00278 0.00000 -0.01684 -0.01700 2.66318 R4 2.06357 0.00081 0.00000 0.00238 0.00238 2.06595 R5 2.81492 -0.00005 0.00000 -0.00130 -0.00128 2.81364 R6 4.03672 -0.00326 0.00000 0.05264 0.05268 4.08940 R7 2.06227 0.00021 0.00000 0.00224 0.00224 2.06451 R8 2.80871 -0.00056 0.00000 0.00142 0.00139 2.81010 R9 4.12234 -0.00376 0.00000 -0.00087 -0.00100 4.12134 R10 2.30627 0.00086 0.00000 0.00026 0.00026 2.30653 R11 2.30676 -0.00009 0.00000 -0.00013 -0.00013 2.30663 R12 2.66656 -0.01208 0.00000 -0.03489 -0.03469 2.63186 R13 2.80181 0.00483 0.00000 0.01480 0.01480 2.81661 R14 2.08354 -0.00044 0.00000 -0.00044 -0.00044 2.08310 R15 2.64839 -0.00070 0.00000 -0.01360 -0.01352 2.63486 R16 2.79712 0.00640 0.00000 0.02051 0.02039 2.81751 R17 2.08262 0.00084 0.00000 0.00028 0.00028 2.08290 R18 2.63769 -0.00437 0.00000 0.00175 0.00204 2.63973 R19 2.07745 -0.00083 0.00000 0.00051 0.00051 2.07796 R20 2.07679 -0.00007 0.00000 0.00077 0.00077 2.07756 R21 2.88213 -0.00343 0.00000 -0.00661 -0.00677 2.87536 R22 2.12539 0.00000 0.00000 -0.00073 -0.00073 2.12466 R23 2.12979 -0.00043 0.00000 -0.00227 -0.00227 2.12752 R24 2.13144 -0.00083 0.00000 -0.00333 -0.00333 2.12811 R25 2.12430 -0.00031 0.00000 -0.00083 -0.00083 2.12348 A1 1.88518 -0.00068 0.00000 -0.00196 -0.00200 1.88318 A2 2.19488 -0.00089 0.00000 0.00134 0.00123 2.19611 A3 1.86205 0.00058 0.00000 0.00414 0.00410 1.86615 A4 1.89515 -0.00046 0.00000 -0.01284 -0.01297 1.88218 A5 2.09531 0.00006 0.00000 0.00273 0.00274 2.09804 A6 1.57523 0.00039 0.00000 -0.01125 -0.01129 1.56394 A7 1.73514 0.00057 0.00000 0.01075 0.01092 1.74606 A8 2.20255 -0.00047 0.00000 -0.00184 -0.00178 2.20076 A9 1.86690 0.00020 0.00000 0.00237 0.00230 1.86920 A10 1.84989 0.00065 0.00000 0.01848 0.01831 1.86820 A11 2.10759 -0.00007 0.00000 -0.00457 -0.00457 2.10302 A12 1.57201 -0.00027 0.00000 -0.00874 -0.00865 1.56336 A13 1.73621 0.00035 0.00000 -0.00111 -0.00115 1.73506 A14 1.90468 -0.00010 0.00000 -0.00209 -0.00221 1.90247 A15 2.02576 0.00005 0.00000 0.00068 0.00070 2.02646 A16 2.35252 0.00005 0.00000 0.00167 0.00169 2.35421 A17 1.90465 0.00000 0.00000 -0.00115 -0.00123 1.90342 A18 2.02696 -0.00036 0.00000 -0.00037 -0.00042 2.02654 A19 2.35138 0.00037 0.00000 0.00190 0.00184 2.35322 A20 1.60795 -0.00051 0.00000 0.00151 0.00155 1.60950 A21 1.72682 0.00108 0.00000 0.00708 0.00703 1.73386 A22 1.70859 0.00005 0.00000 -0.00195 -0.00195 1.70664 A23 2.10277 0.00063 0.00000 -0.00706 -0.00727 2.09550 A24 2.09410 -0.00028 0.00000 0.00927 0.00936 2.10346 A25 2.02461 -0.00057 0.00000 -0.00458 -0.00447 2.02014 A26 1.63298 -0.00102 0.00000 -0.01107 -0.01099 1.62199 A27 1.77603 0.00090 0.00000 -0.02525 -0.02520 1.75083 A28 1.68888 0.00050 0.00000 0.01324 0.01305 1.70193 A29 2.07799 -0.00156 0.00000 0.00436 0.00365 2.08164 A30 2.08569 0.00173 0.00000 0.01874 0.01892 2.10461 A31 2.03540 -0.00029 0.00000 -0.01253 -0.01238 2.02303 A32 2.05282 0.00309 0.00000 0.01176 0.01161 2.06443 A33 2.10284 -0.00138 0.00000 0.00318 0.00317 2.10601 A34 2.11198 -0.00164 0.00000 -0.01185 -0.01186 2.10012 A35 2.05574 -0.00044 0.00000 0.00472 0.00451 2.06025 A36 2.11202 -0.00017 0.00000 -0.00298 -0.00287 2.10915 A37 2.10352 0.00060 0.00000 -0.00194 -0.00184 2.10168 A38 1.98443 -0.00102 0.00000 -0.00223 -0.00311 1.98132 A39 1.91607 0.00086 0.00000 0.00467 0.00496 1.92102 A40 1.88422 0.00055 0.00000 -0.00591 -0.00567 1.87854 A41 1.92307 -0.00036 0.00000 -0.00368 -0.00337 1.91970 A42 1.90499 0.00016 0.00000 0.00020 0.00039 1.90538 A43 1.84545 -0.00010 0.00000 0.00762 0.00750 1.85295 A44 1.97028 -0.00097 0.00000 0.01159 0.01074 1.98102 A45 1.86094 0.00130 0.00000 0.00764 0.00797 1.86891 A46 1.91580 -0.00101 0.00000 -0.01311 -0.01307 1.90273 A47 1.91279 0.00098 0.00000 0.01000 0.01042 1.92321 A48 1.86173 -0.00019 0.00000 -0.00388 -0.00391 1.85782 A49 3.88308 0.00001 0.00000 0.02159 0.02116 3.90424 A50 2.17056 -0.00010 0.00000 -0.00169 -0.00164 2.16892 D1 -0.04036 -0.00004 0.00000 0.01612 0.01610 -0.02427 D2 3.08198 0.00003 0.00000 0.02694 0.02696 3.10893 D3 0.01566 0.00009 0.00000 -0.00121 -0.00129 0.01437 D4 3.13963 0.00048 0.00000 0.01684 0.01675 -3.12681 D5 -0.09186 0.00034 0.00000 0.04927 0.04928 -0.04258 D6 2.56709 -0.00034 0.00000 0.03966 0.03969 2.60678 D7 -1.87553 0.00038 0.00000 0.04665 0.04666 -1.82887 D8 -2.69815 0.00072 0.00000 0.03294 0.03295 -2.66520 D9 -0.03920 0.00004 0.00000 0.02334 0.02336 -0.01584 D10 1.80137 0.00076 0.00000 0.03032 0.03033 1.83170 D11 1.72942 0.00001 0.00000 0.02423 0.02418 1.75360 D12 -1.89481 -0.00068 0.00000 0.01462 0.01459 -1.88023 D13 -0.05425 0.00005 0.00000 0.02161 0.02156 -0.03269 D14 0.01592 -0.00009 0.00000 -0.01446 -0.01444 0.00148 D15 -3.10340 -0.00057 0.00000 -0.03723 -0.03724 -3.14064 D16 -2.62703 0.00063 0.00000 -0.02911 -0.02908 -2.65610 D17 0.53684 0.00015 0.00000 -0.05188 -0.05188 0.48496 D18 1.98405 -0.00018 0.00000 -0.02292 -0.02295 1.96110 D19 -1.13527 -0.00066 0.00000 -0.04569 -0.04575 -1.18102 D20 -0.99825 0.00209 0.00000 -0.01035 -0.01040 -1.00865 D21 1.10780 0.00036 0.00000 -0.01385 -0.01404 1.09376 D22 -3.09756 0.00044 0.00000 -0.02935 -0.02951 -3.12707 D23 1.23873 0.00116 0.00000 -0.01720 -0.01707 1.22166 D24 -2.93840 -0.00057 0.00000 -0.02070 -0.02072 -2.95911 D25 -0.86057 -0.00049 0.00000 -0.03621 -0.03619 -0.89676 D26 -2.94036 0.00135 0.00000 -0.01551 -0.01543 -2.95580 D27 -0.83431 -0.00038 0.00000 -0.01901 -0.01908 -0.85339 D28 1.24351 -0.00030 0.00000 -0.03451 -0.03455 1.20897 D29 0.05042 0.00000 0.00000 -0.02513 -0.02514 0.02528 D30 -3.06680 -0.00009 0.00000 -0.03880 -0.03887 -3.10568 D31 2.74103 -0.00077 0.00000 -0.03335 -0.03330 2.70773 D32 -0.37619 -0.00087 0.00000 -0.04702 -0.04704 -0.42323 D33 -1.87042 -0.00089 0.00000 -0.04543 -0.04526 -1.91567 D34 1.29555 -0.00099 0.00000 -0.05910 -0.05899 1.23656 D35 1.08754 -0.00018 0.00000 -0.02386 -0.02393 1.06360 D36 -1.02973 -0.00087 0.00000 -0.01795 -0.01783 -1.04755 D37 -3.08964 -0.00055 0.00000 -0.01440 -0.01437 -3.10401 D38 -1.14524 0.00027 0.00000 -0.02288 -0.02296 -1.16819 D39 3.02069 -0.00042 0.00000 -0.01696 -0.01685 3.00384 D40 0.96077 -0.00010 0.00000 -0.01341 -0.01340 0.94738 D41 3.02187 0.00036 0.00000 -0.01640 -0.01653 3.00534 D42 0.90460 -0.00033 0.00000 -0.01048 -0.01042 0.89419 D43 -1.15531 -0.00001 0.00000 -0.00693 -0.00697 -1.16227 D44 -1.19588 0.00004 0.00000 0.00272 0.00270 -1.19318 D45 1.75907 0.00025 0.00000 0.01976 0.01982 1.77889 D46 0.57863 0.00110 0.00000 0.01081 0.01068 0.58931 D47 -2.74961 0.00132 0.00000 0.02785 0.02781 -2.72180 D48 -2.94779 0.00032 0.00000 0.00275 0.00267 -2.94512 D49 0.00715 0.00054 0.00000 0.01980 0.01980 0.02695 D50 1.23141 -0.00043 0.00000 -0.04454 -0.04451 1.18690 D51 -0.93174 0.00012 0.00000 -0.04169 -0.04164 -0.97338 D52 -2.93549 -0.00050 0.00000 -0.04993 -0.05000 -2.98549 D53 -0.47602 -0.00065 0.00000 -0.04900 -0.04888 -0.52490 D54 -2.63917 -0.00009 0.00000 -0.04615 -0.04600 -2.68518 D55 1.64026 -0.00072 0.00000 -0.05439 -0.05437 1.58589 D56 3.03576 0.00005 0.00000 -0.04423 -0.04422 2.99154 D57 0.87260 0.00060 0.00000 -0.04138 -0.04135 0.83126 D58 -1.13115 -0.00002 0.00000 -0.04962 -0.04971 -1.18086 D59 1.20262 -0.00003 0.00000 -0.00100 -0.00092 1.20170 D60 -1.77461 -0.00002 0.00000 0.00058 0.00062 -1.77399 D61 -0.63970 -0.00014 0.00000 0.03404 0.03415 -0.60555 D62 2.66625 -0.00013 0.00000 0.03562 0.03569 2.70195 D63 2.94512 0.00023 0.00000 0.01091 0.01078 2.95589 D64 -0.03212 0.00024 0.00000 0.01249 0.01232 -0.01979 D65 -1.06642 0.00010 0.00000 -0.04828 -0.04840 -1.11482 D66 3.11175 0.00106 0.00000 -0.04405 -0.04401 3.06774 D67 0.69380 -0.00105 0.00000 -0.07533 -0.07548 0.61832 D68 -1.41122 -0.00010 0.00000 -0.07110 -0.07109 -1.48231 D69 -2.87849 -0.00090 0.00000 -0.04519 -0.04556 -2.92405 D70 1.29968 0.00006 0.00000 -0.04096 -0.04116 1.25851 D71 -0.01014 0.00018 0.00000 0.00028 0.00017 -0.00997 D72 2.96793 0.00009 0.00000 -0.00139 -0.00147 2.96645 D73 -2.96406 -0.00007 0.00000 -0.01857 -0.01858 -2.98264 D74 0.01401 -0.00016 0.00000 -0.02024 -0.02022 -0.00621 D75 -0.13775 0.00032 0.00000 0.07588 0.07592 -0.06183 D76 1.93566 0.00066 0.00000 0.08405 0.08390 2.01955 D77 -2.30831 0.00042 0.00000 0.07757 0.07756 -2.23074 D78 2.02161 0.00043 0.00000 0.07755 0.07756 2.09917 D79 -2.18817 0.00076 0.00000 0.08572 0.08554 -2.10263 D80 -0.14895 0.00052 0.00000 0.07924 0.07921 -0.06974 D81 -2.24238 0.00019 0.00000 0.08477 0.08492 -2.15746 D82 -0.16898 0.00052 0.00000 0.09294 0.09290 -0.07608 D83 1.87024 0.00028 0.00000 0.08646 0.08656 1.95681 Item Value Threshold Converged? Maximum Force 0.012084 0.000450 NO RMS Force 0.001473 0.000300 NO Maximum Displacement 0.167011 0.001800 NO RMS Displacement 0.034009 0.001200 NO Predicted change in Energy=-8.782209D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.909302 0.135551 -0.087408 2 6 0 0.290185 2.385875 -0.443484 3 6 0 -0.889441 1.615072 -0.464765 4 1 0 0.456943 3.315888 -0.993461 5 1 0 -1.808572 1.859799 -1.002211 6 6 0 -0.489133 0.197502 -0.260957 7 8 0 -1.082740 -0.868337 -0.223696 8 6 0 1.418665 1.444629 -0.203785 9 8 0 2.628566 1.562127 -0.093173 10 6 0 -1.919048 1.970106 1.424751 11 6 0 0.323525 3.495757 1.413939 12 6 0 -2.050293 3.331062 1.159713 13 6 0 -0.895790 4.117359 1.147522 14 1 0 -3.007523 3.744719 0.810804 15 1 0 -0.932326 5.154218 0.783842 16 6 0 -0.868114 1.490802 2.366748 17 6 0 0.370800 2.373697 2.394612 18 1 0 -0.580560 0.432731 2.117958 19 1 0 -1.322199 1.458363 3.396439 20 1 0 0.471291 2.832840 3.417987 21 1 0 1.293257 1.752817 2.232526 22 1 0 1.273411 4.029089 1.246113 23 1 0 -2.766857 1.284179 1.263969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360944 0.000000 3 C 2.359419 1.409294 0.000000 4 H 3.337680 1.093255 2.232722 0.000000 5 H 3.346152 2.234662 1.092492 2.693108 0.000000 6 C 1.410524 2.330156 1.487040 3.340053 2.248023 7 O 2.234859 3.538803 2.502558 4.524478 2.928420 8 C 1.409496 1.488914 2.329059 2.247244 3.350359 9 O 2.234059 2.503857 3.537973 2.932940 4.539069 10 C 3.694832 2.922991 2.180920 3.647494 2.431978 11 C 3.726683 2.164017 2.921951 2.417794 3.613859 12 C 4.530541 2.990227 2.632703 3.304939 2.626206 13 C 4.542929 2.633604 2.976734 2.656323 3.248245 14 H 5.401333 3.780817 3.263241 3.929605 2.877052 15 H 5.416428 3.265667 3.753187 2.910040 3.848505 16 C 3.319457 3.168630 2.834319 4.046939 3.517172 17 C 3.385219 2.839267 3.215550 3.517696 4.068434 18 H 2.677993 3.336758 2.857236 4.366914 3.644172 19 H 4.343572 4.266740 3.888539 5.087924 4.443628 20 H 4.444662 3.891469 4.290724 4.437839 5.067813 21 H 2.853956 2.927105 3.472539 3.680979 4.482891 22 H 4.131645 2.553746 3.665039 2.488165 4.388553 23 H 4.081631 3.670781 2.573461 4.429076 2.526899 6 7 8 9 10 6 C 0.000000 7 O 1.220562 0.000000 8 C 2.279975 3.406939 0.000000 9 O 3.407403 4.438240 1.220615 0.000000 10 C 2.833442 3.387262 3.750811 4.811583 0.000000 11 C 3.787371 4.868752 2.832577 3.365044 2.712354 12 C 3.778190 4.526028 4.177490 5.156604 1.392721 13 C 4.185028 5.174200 3.784999 4.526545 2.394704 14 H 4.480369 5.104436 5.090279 6.111168 2.170474 15 H 5.084983 6.108103 4.501512 5.133441 3.394547 16 C 2.953148 3.510271 3.440804 4.275870 1.490487 17 C 3.539400 4.413513 2.951755 3.456186 2.519310 18 H 2.392264 2.725492 3.226659 4.057477 2.153046 19 H 3.957312 4.310018 4.524836 5.272258 2.122655 20 H 4.626234 5.419924 3.992728 4.312400 3.229708 21 H 3.437059 4.306836 2.458927 2.688548 3.319431 22 H 4.478714 5.629970 2.966940 3.117055 3.803041 23 H 2.948608 3.111707 4.438315 5.570428 1.102328 11 12 13 14 15 11 C 0.000000 12 C 2.393067 0.000000 13 C 1.394309 1.396885 0.000000 14 H 3.394353 1.099608 2.170634 0.000000 15 H 2.173632 2.171411 1.099397 2.508756 0.000000 16 C 2.519463 2.498206 2.895872 3.475366 3.991281 17 C 1.490964 2.881530 2.489948 3.975074 3.467566 18 H 3.270343 3.388018 3.823296 4.309067 4.918947 19 H 3.284766 3.006670 3.508519 3.840995 4.542797 20 H 2.116010 3.421463 2.945150 4.441966 3.781223 21 H 2.155993 3.849820 3.400033 4.948300 4.315256 22 H 1.102221 3.397310 2.173234 4.312395 2.518905 23 H 3.803160 2.171189 3.397257 2.513471 4.309666 16 17 18 19 20 16 C 0.000000 17 C 1.521574 0.000000 18 H 1.124321 2.179213 0.000000 19 H 1.125837 2.169733 1.799017 0.000000 20 H 2.167989 1.126147 2.925233 2.259703 0.000000 21 H 2.181328 1.123695 2.294982 2.877848 1.802053 22 H 3.504976 2.207732 4.138975 4.239071 2.606040 23 H 2.205456 3.508603 2.496829 2.581628 4.186137 21 22 23 21 H 0.000000 22 H 2.480891 0.000000 23 H 4.200268 4.884528 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 8 0 -2.077407 -0.041889 0.278297 2 6 0 -0.278497 -0.687463 -1.107781 3 6 0 -0.310445 0.721305 -1.086342 4 1 0 0.075980 -1.307002 -1.935867 5 1 0 0.047938 1.385304 -1.876409 6 6 0 -1.458194 1.119570 -0.228818 7 8 0 -1.956940 2.182864 0.103490 8 6 0 -1.395356 -1.159491 -0.243673 9 8 0 -1.822279 -2.253312 0.089781 10 6 0 1.332326 1.378492 0.188735 11 6 0 1.413703 -1.330379 0.078006 12 6 0 2.282767 0.781858 -0.636105 13 6 0 2.322171 -0.613040 -0.699302 14 1 0 2.874305 1.386438 -1.338746 15 1 0 2.939867 -1.118756 -1.455197 16 6 0 0.929066 0.717985 1.462573 17 6 0 1.019914 -0.800120 1.414692 18 1 0 -0.112380 1.031934 1.747044 19 1 0 1.605739 1.103377 2.275651 20 1 0 1.800192 -1.144440 2.150094 21 1 0 0.047976 -1.257437 1.744672 22 1 0 1.286635 -2.415725 -0.066105 23 1 0 1.142042 2.462705 0.130420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197333 0.8791336 0.6745158 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 470.4187598913 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) = -0.503052056517E-01 A.U. after 15 cycles Convg = 0.5732D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000295696 0.000083605 -0.000151161 2 6 0.000400868 -0.000004677 -0.000985630 3 6 -0.000429753 0.000051551 -0.000306712 4 1 -0.000093660 0.000088902 0.000541537 5 1 0.000134939 -0.000096361 -0.000078496 6 6 0.000419974 -0.000328557 -0.000052423 7 8 0.000141546 0.000233606 0.000348370 8 6 0.000202660 -0.000181411 0.000528470 9 8 -0.000241719 -0.000046782 -0.000138564 10 6 0.000526334 -0.000866745 0.000812445 11 6 -0.000128431 -0.000137905 0.001085243 12 6 -0.000759038 0.000417877 -0.000006653 13 6 0.000390339 0.000245596 0.000100075 14 1 -0.000027897 0.000064992 -0.000089865 15 1 -0.000005115 -0.000022798 -0.000089894 16 6 -0.000333993 -0.000141380 -0.000704170 17 6 0.000220722 0.000603511 -0.000636703 18 1 -0.000026123 -0.000062637 0.000333632 19 1 -0.000248704 0.000271526 -0.000090553 20 1 0.000367429 -0.000025632 0.000140358 21 1 -0.000208657 -0.000147402 -0.000402663 22 1 -0.000072703 -0.000065182 -0.000011423 23 1 0.000066678 0.000066302 -0.000145221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085243 RMS 0.000357430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000771199 RMS 0.000160756 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 19 22 27 28 29 30 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08019 0.00135 0.00385 0.00751 0.01035 Eigenvalues --- 0.01127 0.01236 0.01571 0.02013 0.02266 Eigenvalues --- 0.02341 0.02591 0.02700 0.03073 0.03121 Eigenvalues --- 0.03350 0.03456 0.03817 0.03928 0.04069 Eigenvalues --- 0.04394 0.04470 0.04759 0.05114 0.06413 Eigenvalues --- 0.06972 0.07460 0.07582 0.08298 0.08420 Eigenvalues --- 0.08835 0.10109 0.10461 0.10921 0.12083 Eigenvalues --- 0.12794 0.14189 0.15363 0.16907 0.23006 Eigenvalues --- 0.26117 0.28171 0.29550 0.29939 0.30220 Eigenvalues --- 0.31430 0.32468 0.33332 0.33856 0.35513 Eigenvalues --- 0.35773 0.36462 0.37184 0.37726 0.39906 Eigenvalues --- 0.41680 0.47366 0.49079 0.52606 0.52989 Eigenvalues --- 0.83220 1.10713 1.11565 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D68 1 0.59617 0.57324 -0.14910 0.13209 -0.12408 D6 D61 D46 D8 D67 1 0.12294 0.12149 -0.11871 -0.11765 -0.11700 RFO step: Lambda0=2.048833542D-06 Lambda=-3.23406235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04180961 RMS(Int)= 0.00081029 Iteration 2 RMS(Cart)= 0.00099821 RMS(Int)= 0.00017390 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00017390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66550 -0.00033 0.00000 -0.00433 -0.00436 2.66114 R2 2.66356 -0.00011 0.00000 -0.00044 -0.00043 2.66313 R3 2.66318 0.00018 0.00000 0.00451 0.00443 2.66761 R4 2.06595 -0.00021 0.00000 -0.00350 -0.00350 2.06245 R5 2.81364 0.00012 0.00000 -0.00196 -0.00192 2.81172 R6 4.08940 0.00016 0.00000 0.01398 0.01393 4.10333 R7 2.06451 -0.00010 0.00000 -0.00049 -0.00049 2.06402 R8 2.81010 0.00020 0.00000 0.00472 0.00469 2.81479 R9 4.12134 0.00021 0.00000 -0.03922 -0.03923 4.08211 R10 2.30653 -0.00026 0.00000 -0.00027 -0.00027 2.30626 R11 2.30663 -0.00026 0.00000 -0.00050 -0.00050 2.30612 R12 2.63186 0.00067 0.00000 0.00801 0.00811 2.63997 R13 2.81661 -0.00066 0.00000 -0.00515 -0.00518 2.81143 R14 2.08310 -0.00007 0.00000 -0.00023 -0.00023 2.08287 R15 2.63486 0.00012 0.00000 0.00239 0.00249 2.63735 R16 2.81751 -0.00077 0.00000 -0.00664 -0.00670 2.81081 R17 2.08290 -0.00009 0.00000 -0.00014 -0.00014 2.08276 R18 2.63973 0.00049 0.00000 -0.00158 -0.00137 2.63836 R19 2.07796 0.00008 0.00000 -0.00043 -0.00043 2.07753 R20 2.07756 0.00001 0.00000 0.00002 0.00002 2.07758 R21 2.87536 0.00027 0.00000 0.00446 0.00435 2.87971 R22 2.12466 -0.00002 0.00000 -0.00080 -0.00080 2.12386 R23 2.12752 0.00001 0.00000 0.00080 0.00080 2.12832 R24 2.12811 0.00015 0.00000 0.00111 0.00111 2.12922 R25 2.12348 -0.00003 0.00000 -0.00007 -0.00007 2.12341 A1 1.88318 0.00010 0.00000 0.00098 0.00091 1.88410 A2 2.19611 0.00007 0.00000 0.00713 0.00706 2.20317 A3 1.86615 -0.00008 0.00000 0.00174 0.00161 1.86776 A4 1.88218 0.00003 0.00000 -0.00697 -0.00749 1.87469 A5 2.09804 0.00011 0.00000 0.00603 0.00579 2.10384 A6 1.56394 -0.00009 0.00000 -0.00203 -0.00174 1.56220 A7 1.74606 -0.00011 0.00000 -0.02071 -0.02054 1.72553 A8 2.20076 0.00005 0.00000 -0.00055 -0.00055 2.20021 A9 1.86920 -0.00010 0.00000 -0.00440 -0.00439 1.86481 A10 1.86820 -0.00004 0.00000 0.00694 0.00647 1.87467 A11 2.10302 0.00009 0.00000 -0.00174 -0.00183 2.10119 A12 1.56336 0.00006 0.00000 0.00472 0.00490 1.56826 A13 1.73506 -0.00011 0.00000 0.00165 0.00190 1.73696 A14 1.90247 0.00006 0.00000 0.00218 0.00208 1.90455 A15 2.02646 -0.00011 0.00000 -0.00090 -0.00087 2.02559 A16 2.35421 0.00005 0.00000 -0.00119 -0.00116 2.35305 A17 1.90342 0.00003 0.00000 0.00009 0.00011 1.90353 A18 2.02654 -0.00002 0.00000 -0.00067 -0.00069 2.02585 A19 2.35322 0.00000 0.00000 0.00058 0.00057 2.35380 A20 1.60950 0.00020 0.00000 0.01809 0.01813 1.62763 A21 1.73386 -0.00023 0.00000 0.01037 0.01027 1.74412 A22 1.70664 -0.00002 0.00000 -0.00563 -0.00550 1.70115 A23 2.09550 0.00002 0.00000 -0.00678 -0.00722 2.08828 A24 2.10346 -0.00005 0.00000 -0.00975 -0.00968 2.09377 A25 2.02014 0.00005 0.00000 0.00752 0.00758 2.02772 A26 1.62199 0.00022 0.00000 -0.00584 -0.00584 1.61615 A27 1.75083 -0.00029 0.00000 -0.01150 -0.01166 1.73917 A28 1.70193 -0.00006 0.00000 -0.00061 -0.00047 1.70146 A29 2.08164 0.00011 0.00000 0.01115 0.01088 2.09252 A30 2.10461 -0.00004 0.00000 -0.00386 -0.00382 2.10079 A31 2.02303 -0.00001 0.00000 -0.00005 0.00003 2.02306 A32 2.06443 -0.00028 0.00000 -0.00543 -0.00562 2.05882 A33 2.10601 0.00019 0.00000 0.00385 0.00394 2.10995 A34 2.10012 0.00008 0.00000 0.00239 0.00247 2.10259 A35 2.06025 0.00001 0.00000 0.00068 0.00050 2.06075 A36 2.10915 0.00001 0.00000 -0.00208 -0.00200 2.10715 A37 2.10168 -0.00002 0.00000 0.00112 0.00121 2.10289 A38 1.98132 0.00009 0.00000 -0.00126 -0.00217 1.97915 A39 1.92102 0.00001 0.00000 0.00648 0.00677 1.92779 A40 1.87854 -0.00014 0.00000 -0.00761 -0.00733 1.87121 A41 1.91970 -0.00004 0.00000 -0.00158 -0.00133 1.91836 A42 1.90538 0.00006 0.00000 0.00350 0.00377 1.90915 A43 1.85295 0.00001 0.00000 0.00045 0.00033 1.85328 A44 1.98102 0.00013 0.00000 0.00076 0.00000 1.98102 A45 1.86891 -0.00011 0.00000 0.00375 0.00392 1.87283 A46 1.90273 0.00007 0.00000 0.00609 0.00633 1.90906 A47 1.92321 -0.00031 0.00000 -0.01010 -0.00976 1.91345 A48 1.85782 0.00015 0.00000 -0.00202 -0.00220 1.85562 A49 3.90424 -0.00019 0.00000 -0.00934 -0.00977 3.89447 A50 2.16892 -0.00004 0.00000 -0.00481 -0.00483 2.16409 D1 -0.02427 0.00008 0.00000 0.01701 0.01716 -0.00711 D2 3.10893 0.00019 0.00000 0.02637 0.02657 3.13550 D3 0.01437 -0.00006 0.00000 -0.00522 -0.00534 0.00903 D4 -3.12681 -0.00005 0.00000 -0.00285 -0.00303 -3.12984 D5 -0.04258 0.00014 0.00000 0.06386 0.06388 0.02130 D6 2.60678 0.00024 0.00000 0.04932 0.04940 2.65618 D7 -1.82887 0.00006 0.00000 0.05221 0.05236 -1.77651 D8 -2.66520 -0.00007 0.00000 0.03347 0.03339 -2.63180 D9 -0.01584 0.00003 0.00000 0.01894 0.01891 0.00307 D10 1.83170 -0.00015 0.00000 0.02183 0.02187 1.85357 D11 1.75360 0.00007 0.00000 0.05902 0.05891 1.81251 D12 -1.88023 0.00018 0.00000 0.04448 0.04443 -1.83580 D13 -0.03269 0.00000 0.00000 0.04737 0.04739 0.01470 D14 0.00148 0.00002 0.00000 -0.00908 -0.00904 -0.00756 D15 -3.14064 0.00000 0.00000 -0.01209 -0.01196 3.13058 D16 -2.65610 -0.00017 0.00000 -0.03791 -0.03799 -2.69409 D17 0.48496 -0.00019 0.00000 -0.04092 -0.04091 0.44405 D18 1.96110 -0.00002 0.00000 -0.02445 -0.02482 1.93628 D19 -1.18102 -0.00004 0.00000 -0.02746 -0.02775 -1.20877 D20 -1.00865 -0.00009 0.00000 -0.04128 -0.04115 -1.04979 D21 1.09376 0.00003 0.00000 -0.03312 -0.03320 1.06057 D22 -3.12707 -0.00008 0.00000 -0.03618 -0.03612 3.11999 D23 1.22166 -0.00004 0.00000 -0.03609 -0.03602 1.18564 D24 -2.95911 0.00008 0.00000 -0.02793 -0.02807 -2.98718 D25 -0.89676 -0.00003 0.00000 -0.03099 -0.03100 -0.92775 D26 -2.95580 0.00004 0.00000 -0.03236 -0.03230 -2.98810 D27 -0.85339 0.00016 0.00000 -0.02420 -0.02435 -0.87774 D28 1.20897 0.00005 0.00000 -0.02726 -0.02728 1.18169 D29 0.02528 -0.00007 0.00000 -0.02286 -0.02291 0.00237 D30 -3.10568 -0.00021 0.00000 -0.03472 -0.03484 -3.14052 D31 2.70773 0.00002 0.00000 -0.03595 -0.03591 2.67182 D32 -0.42323 -0.00012 0.00000 -0.04781 -0.04784 -0.47107 D33 -1.91567 0.00005 0.00000 -0.02975 -0.02938 -1.94505 D34 1.23656 -0.00009 0.00000 -0.04162 -0.04131 1.19525 D35 1.06360 0.00004 0.00000 -0.03978 -0.03981 1.02379 D36 -1.04755 0.00001 0.00000 -0.03822 -0.03812 -1.08568 D37 -3.10401 0.00002 0.00000 -0.04710 -0.04706 3.13211 D38 -1.16819 -0.00002 0.00000 -0.04258 -0.04265 -1.21084 D39 3.00384 -0.00005 0.00000 -0.04103 -0.04096 2.96288 D40 0.94738 -0.00004 0.00000 -0.04991 -0.04990 0.89748 D41 3.00534 -0.00012 0.00000 -0.04185 -0.04190 2.96344 D42 0.89419 -0.00015 0.00000 -0.04030 -0.04022 0.85397 D43 -1.16227 -0.00014 0.00000 -0.04918 -0.04916 -1.21143 D44 -1.19318 0.00006 0.00000 -0.00218 -0.00204 -1.19523 D45 1.77889 0.00004 0.00000 0.00344 0.00357 1.78246 D46 0.58931 -0.00009 0.00000 0.01966 0.01951 0.60883 D47 -2.72180 -0.00011 0.00000 0.02528 0.02512 -2.69667 D48 -2.94512 -0.00002 0.00000 -0.00513 -0.00502 -2.95014 D49 0.02695 -0.00005 0.00000 0.00049 0.00059 0.02754 D50 1.18690 0.00002 0.00000 -0.03894 -0.03915 1.14775 D51 -0.97338 0.00001 0.00000 -0.04092 -0.04101 -1.01439 D52 -2.98549 0.00007 0.00000 -0.04064 -0.04085 -3.02635 D53 -0.52490 -0.00008 0.00000 -0.06494 -0.06494 -0.58983 D54 -2.68518 -0.00009 0.00000 -0.06692 -0.06680 -2.75197 D55 1.58589 -0.00004 0.00000 -0.06664 -0.06664 1.51926 D56 2.99154 -0.00012 0.00000 -0.03771 -0.03771 2.95383 D57 0.83126 -0.00013 0.00000 -0.03969 -0.03957 0.79169 D58 -1.18086 -0.00007 0.00000 -0.03941 -0.03941 -1.22027 D59 1.20170 -0.00010 0.00000 -0.00600 -0.00619 1.19551 D60 -1.77399 -0.00004 0.00000 -0.00422 -0.00439 -1.77837 D61 -0.60555 0.00010 0.00000 0.00871 0.00887 -0.59668 D62 2.70195 0.00015 0.00000 0.01049 0.01068 2.71262 D63 2.95589 -0.00004 0.00000 -0.01091 -0.01088 2.94501 D64 -0.01979 0.00001 0.00000 -0.00913 -0.00908 -0.02887 D65 -1.11482 -0.00020 0.00000 -0.04330 -0.04308 -1.15790 D66 3.06774 -0.00030 0.00000 -0.05395 -0.05371 3.01403 D67 0.61832 -0.00009 0.00000 -0.05399 -0.05409 0.56423 D68 -1.48231 -0.00019 0.00000 -0.06463 -0.06471 -1.54702 D69 -2.92405 0.00003 0.00000 -0.03633 -0.03624 -2.96028 D70 1.25851 -0.00006 0.00000 -0.04697 -0.04686 1.21165 D71 -0.00997 0.00002 0.00000 0.00728 0.00733 -0.00265 D72 2.96645 -0.00003 0.00000 0.00519 0.00521 2.97167 D73 -2.98264 0.00003 0.00000 0.00153 0.00159 -2.98105 D74 -0.00621 -0.00002 0.00000 -0.00056 -0.00053 -0.00674 D75 -0.06183 0.00013 0.00000 0.07716 0.07720 0.01537 D76 2.01955 0.00011 0.00000 0.08660 0.08658 2.10613 D77 -2.23074 0.00017 0.00000 0.08197 0.08203 -2.14871 D78 2.09917 0.00017 0.00000 0.08353 0.08347 2.18265 D79 -2.10263 0.00016 0.00000 0.09297 0.09285 -2.00978 D80 -0.06974 0.00021 0.00000 0.08834 0.08830 0.01856 D81 -2.15746 0.00020 0.00000 0.08520 0.08529 -2.07218 D82 -0.07608 0.00018 0.00000 0.09464 0.09466 0.01858 D83 1.95681 0.00024 0.00000 0.09001 0.09012 2.04692 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.189777 0.001800 NO RMS Displacement 0.041806 0.001200 NO Predicted change in Energy=-1.881703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.947709 0.166518 -0.076552 2 6 0 0.277908 2.397406 -0.456234 3 6 0 -0.888335 1.602047 -0.456314 4 1 0 0.417031 3.338394 -0.991347 5 1 0 -1.807979 1.809422 -1.007879 6 6 0 -0.453038 0.197624 -0.217999 7 8 0 -1.025408 -0.876083 -0.123271 8 6 0 1.428352 1.483208 -0.222653 9 8 0 2.637474 1.625251 -0.138407 10 6 0 -1.925131 1.974934 1.401723 11 6 0 0.324831 3.481635 1.424507 12 6 0 -2.049301 3.343466 1.150042 13 6 0 -0.888368 4.118959 1.160412 14 1 0 -3.000932 3.769102 0.800934 15 1 0 -0.911234 5.162015 0.813704 16 6 0 -0.901043 1.494242 2.367934 17 6 0 0.369419 2.335732 2.371784 18 1 0 -0.646733 0.417963 2.167693 19 1 0 -1.370140 1.520788 3.391507 20 1 0 0.534184 2.759370 3.402760 21 1 0 1.256423 1.681238 2.153899 22 1 0 1.278526 4.009671 1.262099 23 1 0 -2.780864 1.302944 1.225641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360012 0.000000 3 C 2.361360 1.411637 0.000000 4 H 3.343541 1.091402 2.237217 0.000000 5 H 3.340707 2.236283 1.092233 2.699759 0.000000 6 C 1.408214 2.330253 1.489524 3.349555 2.248926 7 O 2.232127 3.539099 2.504163 4.538281 2.933750 8 C 1.409268 1.487898 2.331471 2.248416 3.346167 9 O 2.233167 2.502956 3.540188 2.931335 4.533426 10 C 3.702551 2.912708 2.160161 3.615457 2.418119 11 C 3.692040 2.171391 2.922689 2.421852 3.641658 12 C 4.536475 2.981786 2.638325 3.266246 2.658599 13 C 4.530237 2.633911 2.991429 2.635036 3.298656 14 H 5.416674 3.769988 3.277173 3.883330 2.921521 15 H 5.404001 3.266476 3.779795 2.889307 3.919464 16 C 3.340097 3.190855 2.826334 4.052528 3.509699 17 C 3.321786 2.830170 3.180940 3.509736 4.054650 18 H 2.764436 3.414402 2.888916 4.431708 3.656351 19 H 4.385648 4.276638 3.878720 5.070215 4.430532 20 H 4.358841 3.884395 4.272635 4.433640 5.083489 21 H 2.713778 2.878051 3.379270 3.652850 4.404977 22 H 4.083044 2.559941 3.666726 2.504157 4.418190 23 H 4.109676 3.658228 2.549530 4.391426 2.488300 6 7 8 9 10 6 C 0.000000 7 O 1.220421 0.000000 8 C 2.278678 3.405446 0.000000 9 O 3.405248 4.435493 1.220348 0.000000 10 C 2.819467 3.356100 3.758489 4.828213 0.000000 11 C 3.753349 4.817516 2.815068 3.352190 2.707950 12 C 3.783638 4.524851 4.175993 5.155406 1.397011 13 C 4.179282 5.159172 3.771902 4.509663 2.393731 14 H 4.503936 5.131724 5.088379 6.104922 2.176541 15 H 5.091124 6.111431 4.481219 5.099857 3.395768 16 C 2.927282 3.440931 3.483869 4.338203 1.487745 17 C 3.457588 4.299604 2.929034 3.456864 2.517172 18 H 2.403663 2.658282 3.339832 4.190663 2.155266 19 H 3.952262 4.268196 4.571119 5.341552 2.115066 20 H 4.543902 5.299220 3.946105 4.271991 3.266147 21 H 3.278607 4.114868 2.390978 2.676771 3.282424 22 H 4.440800 5.576553 2.934272 3.081170 3.797771 23 H 2.953745 3.106340 4.455059 5.596686 1.102205 11 12 13 14 15 11 C 0.000000 12 C 2.393934 0.000000 13 C 1.395628 1.396160 0.000000 14 H 3.395906 1.099383 2.171302 0.000000 15 H 2.173618 2.171507 1.099407 2.511415 0.000000 16 C 2.518442 2.494271 2.889188 3.469872 3.983503 17 C 1.487419 2.891087 2.495866 3.985145 3.472112 18 H 3.298840 3.400202 3.843224 4.317454 4.940575 19 H 3.253758 2.967757 3.458378 3.798087 4.484886 20 H 2.116360 3.477111 2.983330 4.504009 3.816431 21 H 2.154369 3.833867 3.395530 4.930999 4.314009 22 H 1.102149 3.395706 2.172029 4.310952 2.514758 23 H 3.798892 2.169016 3.393484 2.512118 4.307858 16 17 18 19 20 16 C 0.000000 17 C 1.523874 0.000000 18 H 1.123898 2.179921 0.000000 19 H 1.126259 2.174865 1.799239 0.000000 20 H 2.175152 1.126733 2.898645 2.271709 0.000000 21 H 2.176105 1.123660 2.284306 2.907963 1.801014 22 H 3.507246 2.204529 4.174576 4.212405 2.588383 23 H 2.207976 3.507789 2.495029 2.593950 4.224993 21 22 23 21 H 0.000000 22 H 2.493471 0.000000 23 H 4.159862 4.879175 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 8 0 -2.074258 0.004492 0.265041 2 6 0 -0.288566 -0.708587 -1.103344 3 6 0 -0.285059 0.703036 -1.108578 4 1 0 0.078796 -1.357550 -1.900245 5 1 0 0.069427 1.342118 -1.920296 6 6 0 -1.416370 1.140710 -0.244136 7 8 0 -1.868978 2.220941 0.098898 8 6 0 -1.422429 -1.137958 -0.240885 9 8 0 -1.884753 -2.214524 0.100454 10 6 0 1.372047 1.349830 0.116962 11 6 0 1.355595 -1.357763 0.157703 12 6 0 2.315212 0.676115 -0.662903 13 6 0 2.304667 -0.719854 -0.642367 14 1 0 2.939304 1.218290 -1.387609 15 1 0 2.915397 -1.292796 -1.354717 16 6 0 0.959188 0.780428 1.427959 17 6 0 0.938924 -0.743199 1.446544 18 1 0 -0.046585 1.180371 1.730633 19 1 0 1.690497 1.154008 2.198728 20 1 0 1.646085 -1.116889 2.240148 21 1 0 -0.084074 -1.103608 1.740126 22 1 0 1.187723 -2.443111 0.065115 23 1 0 1.228085 2.435338 -0.008747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214207 0.8852709 0.6779827 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 470.9582191532 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) = -0.503524680265E-01 A.U. after 15 cycles Convg = 0.7689D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000698653 -0.000317650 0.000431984 2 6 -0.000070939 -0.000220036 0.001857432 3 6 0.000551600 -0.000015471 0.001450476 4 1 -0.000046647 0.000171789 -0.000950264 5 1 -0.000016566 0.000121903 -0.000370448 6 6 -0.000889246 0.000590514 -0.000801056 7 8 -0.000429339 -0.000497516 -0.000215505 8 6 -0.000382213 0.000357166 -0.001280576 9 8 0.000687241 0.000132327 0.000041238 10 6 -0.001544243 0.001501809 -0.002233829 11 6 -0.000269616 0.000707282 -0.002383876 12 6 0.001206439 -0.000236435 0.000466197 13 6 -0.000433134 -0.000574135 0.000358567 14 1 0.000086301 -0.000262483 -0.000148116 15 1 -0.000020053 0.000024085 0.000085998 16 6 0.001207721 0.000465369 0.001273444 17 6 -0.001201316 -0.001447978 0.001707427 18 1 -0.000112920 -0.000076485 -0.000007133 19 1 0.000420614 0.000234712 0.000155693 20 1 -0.000370429 -0.000439221 -0.000232114 21 1 0.000640329 0.000242349 0.000294096 22 1 0.000177976 0.000135083 0.000139182 23 1 0.000109785 -0.000596978 0.000361183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383876 RMS 0.000783345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001830307 RMS 0.000347540 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 27 28 29 30 34 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08039 0.00191 0.00425 0.00816 0.00905 Eigenvalues --- 0.01165 0.01228 0.01596 0.02049 0.02267 Eigenvalues --- 0.02539 0.02577 0.02756 0.03044 0.03088 Eigenvalues --- 0.03352 0.03475 0.03892 0.03949 0.04153 Eigenvalues --- 0.04384 0.04457 0.04759 0.05100 0.06370 Eigenvalues --- 0.06994 0.07447 0.07676 0.08240 0.08494 Eigenvalues --- 0.08852 0.10093 0.10514 0.10996 0.12091 Eigenvalues --- 0.12821 0.14250 0.15368 0.16956 0.22985 Eigenvalues --- 0.26120 0.28289 0.29556 0.29967 0.30391 Eigenvalues --- 0.31434 0.32468 0.33339 0.33871 0.35537 Eigenvalues --- 0.35776 0.36470 0.37340 0.37795 0.40017 Eigenvalues --- 0.41732 0.47411 0.49345 0.52620 0.53036 Eigenvalues --- 0.83404 1.10716 1.11601 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D61 1 0.59609 0.57069 -0.14715 0.13274 0.12405 D68 D6 D8 D53 D46 1 -0.12382 0.12319 -0.12180 0.11815 -0.11630 RFO step: Lambda0=6.851425838D-06 Lambda=-1.45904657D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01183545 RMS(Int)= 0.00005791 Iteration 2 RMS(Cart)= 0.00007179 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66114 0.00086 0.00000 0.00273 0.00272 2.66386 R2 2.66313 0.00042 0.00000 0.00086 0.00085 2.66398 R3 2.66761 0.00000 0.00000 -0.00304 -0.00304 2.66457 R4 2.06245 0.00061 0.00000 0.00226 0.00226 2.06472 R5 2.81172 -0.00011 0.00000 0.00039 0.00040 2.81212 R6 4.10333 -0.00005 0.00000 0.00087 0.00087 4.10420 R7 2.06402 0.00022 0.00000 0.00082 0.00082 2.06484 R8 2.81479 -0.00040 0.00000 -0.00225 -0.00225 2.81254 R9 4.08211 -0.00015 0.00000 0.01671 0.01671 4.09882 R10 2.30626 0.00062 0.00000 0.00023 0.00023 2.30649 R11 2.30612 0.00070 0.00000 0.00038 0.00038 2.30651 R12 2.63997 -0.00102 0.00000 -0.00487 -0.00486 2.63511 R13 2.81143 0.00153 0.00000 0.00439 0.00439 2.81582 R14 2.08287 0.00022 0.00000 0.00015 0.00015 2.08301 R15 2.63735 -0.00046 0.00000 -0.00262 -0.00261 2.63474 R16 2.81081 0.00183 0.00000 0.00464 0.00464 2.81545 R17 2.08276 0.00020 0.00000 0.00007 0.00007 2.08283 R18 2.63836 -0.00094 0.00000 0.00123 0.00124 2.63960 R19 2.07753 -0.00013 0.00000 0.00018 0.00018 2.07771 R20 2.07758 0.00000 0.00000 0.00018 0.00018 2.07776 R21 2.87971 -0.00097 0.00000 -0.00390 -0.00390 2.87581 R22 2.12386 0.00005 0.00000 0.00021 0.00021 2.12407 R23 2.12832 -0.00003 0.00000 -0.00016 -0.00016 2.12817 R24 2.12922 -0.00043 0.00000 -0.00121 -0.00121 2.12801 R25 2.12341 0.00031 0.00000 0.00096 0.00096 2.12437 A1 1.88410 -0.00019 0.00000 -0.00061 -0.00063 1.88347 A2 2.20317 -0.00017 0.00000 -0.00407 -0.00408 2.19909 A3 1.86776 0.00014 0.00000 -0.00025 -0.00027 1.86749 A4 1.87469 -0.00017 0.00000 0.00023 0.00019 1.87487 A5 2.10384 -0.00020 0.00000 -0.00181 -0.00186 2.10197 A6 1.56220 0.00014 0.00000 0.00103 0.00105 1.56326 A7 1.72553 0.00049 0.00000 0.01206 0.01206 1.73759 A8 2.20021 -0.00011 0.00000 -0.00129 -0.00129 2.19892 A9 1.86481 0.00019 0.00000 0.00231 0.00231 1.86712 A10 1.87467 0.00008 0.00000 0.00092 0.00089 1.87556 A11 2.10119 -0.00025 0.00000 -0.00034 -0.00034 2.10085 A12 1.56826 -0.00012 0.00000 -0.00380 -0.00379 1.56447 A13 1.73696 0.00039 0.00000 0.00193 0.00194 1.73890 A14 1.90455 -0.00008 0.00000 -0.00122 -0.00123 1.90332 A15 2.02559 0.00025 0.00000 0.00087 0.00087 2.02646 A16 2.35305 -0.00017 0.00000 0.00035 0.00036 2.35340 A17 1.90353 -0.00006 0.00000 -0.00029 -0.00029 1.90324 A18 2.02585 0.00009 0.00000 0.00052 0.00051 2.02637 A19 2.35380 -0.00003 0.00000 -0.00022 -0.00022 2.35357 A20 1.62763 -0.00038 0.00000 -0.00824 -0.00823 1.61940 A21 1.74412 0.00053 0.00000 -0.00170 -0.00171 1.74241 A22 1.70115 0.00005 0.00000 0.00220 0.00222 1.70336 A23 2.08828 -0.00022 0.00000 0.00011 0.00008 2.08836 A24 2.09377 0.00032 0.00000 0.00955 0.00956 2.10333 A25 2.02772 -0.00017 0.00000 -0.00629 -0.00629 2.02143 A26 1.61615 -0.00033 0.00000 0.00138 0.00138 1.61753 A27 1.73917 0.00065 0.00000 0.00294 0.00293 1.74211 A28 1.70146 0.00004 0.00000 0.00183 0.00184 1.70330 A29 2.09252 -0.00024 0.00000 -0.00357 -0.00358 2.08894 A30 2.10079 0.00006 0.00000 0.00214 0.00214 2.10293 A31 2.02306 0.00005 0.00000 -0.00092 -0.00092 2.02214 A32 2.05882 0.00042 0.00000 0.00260 0.00259 2.06141 A33 2.10995 -0.00040 0.00000 -0.00232 -0.00232 2.10763 A34 2.10259 -0.00003 0.00000 -0.00104 -0.00105 2.10154 A35 2.06075 0.00011 0.00000 0.00100 0.00100 2.06175 A36 2.10715 -0.00005 0.00000 0.00067 0.00066 2.10781 A37 2.10289 -0.00006 0.00000 -0.00195 -0.00195 2.10094 A38 1.97915 0.00000 0.00000 0.00235 0.00233 1.98148 A39 1.92779 -0.00003 0.00000 -0.00344 -0.00343 1.92436 A40 1.87121 0.00023 0.00000 0.00161 0.00163 1.87284 A41 1.91836 0.00004 0.00000 0.00225 0.00227 1.92063 A42 1.90915 -0.00028 0.00000 -0.00455 -0.00455 1.90460 A43 1.85328 0.00003 0.00000 0.00166 0.00166 1.85493 A44 1.98102 -0.00029 0.00000 0.00023 0.00020 1.98123 A45 1.87283 0.00036 0.00000 0.00003 0.00003 1.87286 A46 1.90906 -0.00021 0.00000 -0.00410 -0.00409 1.90497 A47 1.91345 0.00070 0.00000 0.00718 0.00720 1.92064 A48 1.85562 -0.00034 0.00000 -0.00085 -0.00085 1.85477 A49 3.89447 0.00041 0.00000 0.00741 0.00740 3.90187 A50 2.16409 0.00001 0.00000 0.00198 0.00198 2.16607 D1 -0.00711 -0.00021 0.00000 -0.00861 -0.00860 -0.01571 D2 3.13550 -0.00032 0.00000 -0.01170 -0.01168 3.12382 D3 0.00903 0.00022 0.00000 0.00687 0.00686 0.01590 D4 -3.12984 0.00020 0.00000 0.00625 0.00625 -3.12359 D5 0.02130 -0.00007 0.00000 -0.01732 -0.01731 0.00399 D6 2.65618 -0.00048 0.00000 -0.01588 -0.01587 2.64030 D7 -1.77651 0.00007 0.00000 -0.01239 -0.01237 -1.78888 D8 -2.63180 0.00043 0.00000 -0.00421 -0.00422 -2.63603 D9 0.00307 0.00002 0.00000 -0.00277 -0.00278 0.00029 D10 1.85357 0.00057 0.00000 0.00072 0.00072 1.85429 D11 1.81251 -0.00011 0.00000 -0.01774 -0.01774 1.79477 D12 -1.83580 -0.00051 0.00000 -0.01630 -0.01630 -1.85210 D13 0.01470 0.00004 0.00000 -0.01281 -0.01280 0.00190 D14 -0.00756 -0.00015 0.00000 -0.00241 -0.00241 -0.00997 D15 3.13058 -0.00012 0.00000 -0.00163 -0.00163 3.12896 D16 -2.69409 0.00031 0.00000 0.01059 0.01059 -2.68350 D17 0.44405 0.00034 0.00000 0.01137 0.01137 0.45542 D18 1.93628 -0.00010 0.00000 0.00246 0.00245 1.93872 D19 -1.20877 -0.00007 0.00000 0.00324 0.00323 -1.20553 D20 -1.04979 0.00012 0.00000 0.01202 0.01203 -1.03776 D21 1.06057 -0.00010 0.00000 0.00913 0.00913 1.06969 D22 3.11999 0.00012 0.00000 0.00935 0.00936 3.12936 D23 1.18564 -0.00004 0.00000 0.00811 0.00810 1.19375 D24 -2.98718 -0.00026 0.00000 0.00521 0.00520 -2.98198 D25 -0.92775 -0.00005 0.00000 0.00544 0.00543 -0.92232 D26 -2.98810 -0.00017 0.00000 0.00746 0.00746 -2.98064 D27 -0.87774 -0.00039 0.00000 0.00456 0.00455 -0.87319 D28 1.18169 -0.00018 0.00000 0.00479 0.00479 1.18648 D29 0.00237 0.00012 0.00000 0.00711 0.00711 0.00948 D30 -3.14052 0.00026 0.00000 0.01101 0.01101 -3.12951 D31 2.67182 -0.00022 0.00000 0.00805 0.00806 2.67988 D32 -0.47107 -0.00008 0.00000 0.01196 0.01196 -0.45911 D33 -1.94505 -0.00019 0.00000 0.00466 0.00468 -1.94037 D34 1.19525 -0.00004 0.00000 0.00856 0.00858 1.20382 D35 1.02379 -0.00015 0.00000 0.01064 0.01064 1.03444 D36 -1.08568 0.00008 0.00000 0.01277 0.01278 -1.07290 D37 3.13211 0.00011 0.00000 0.01916 0.01916 -3.13191 D38 -1.21084 -0.00001 0.00000 0.01331 0.01332 -1.19752 D39 2.96288 0.00022 0.00000 0.01545 0.01545 2.97833 D40 0.89748 0.00026 0.00000 0.02183 0.02184 0.91931 D41 2.96344 0.00023 0.00000 0.01421 0.01421 2.97765 D42 0.85397 0.00046 0.00000 0.01634 0.01635 0.87032 D43 -1.21143 0.00050 0.00000 0.02272 0.02273 -1.18869 D44 -1.19523 -0.00018 0.00000 -0.00131 -0.00130 -1.19653 D45 1.78246 -0.00020 0.00000 -0.00665 -0.00665 1.77580 D46 0.60883 0.00017 0.00000 -0.00820 -0.00820 0.60063 D47 -2.69667 0.00015 0.00000 -0.01354 -0.01355 -2.71022 D48 -2.95014 -0.00007 0.00000 -0.00053 -0.00049 -2.95063 D49 0.02754 -0.00009 0.00000 -0.00588 -0.00583 0.02171 D50 1.14775 -0.00022 0.00000 0.00401 0.00401 1.15176 D51 -1.01439 -0.00025 0.00000 0.00196 0.00195 -1.01244 D52 -3.02635 -0.00041 0.00000 0.00087 0.00086 -3.02548 D53 -0.58983 -0.00003 0.00000 0.01475 0.01475 -0.57509 D54 -2.75197 -0.00006 0.00000 0.01270 0.01269 -2.73928 D55 1.51926 -0.00022 0.00000 0.01161 0.01160 1.53086 D56 2.95383 0.00008 0.00000 0.00374 0.00377 2.95760 D57 0.79169 0.00005 0.00000 0.00169 0.00171 0.79340 D58 -1.22027 -0.00011 0.00000 0.00060 0.00062 -1.21965 D59 1.19551 0.00019 0.00000 0.00072 0.00070 1.19621 D60 -1.77837 0.00021 0.00000 0.00281 0.00281 -1.77556 D61 -0.59668 -0.00032 0.00000 -0.00291 -0.00291 -0.59958 D62 2.71262 -0.00031 0.00000 -0.00082 -0.00080 2.71182 D63 2.94501 0.00005 0.00000 0.00402 0.00402 2.94903 D64 -0.02887 0.00007 0.00000 0.00611 0.00612 -0.02275 D65 -1.15790 0.00022 0.00000 0.00672 0.00673 -1.15117 D66 3.01403 0.00041 0.00000 0.01170 0.01171 3.02574 D67 0.56423 0.00017 0.00000 0.00921 0.00920 0.57343 D68 -1.54702 0.00036 0.00000 0.01419 0.01418 -1.53284 D69 -2.96028 -0.00019 0.00000 0.00329 0.00330 -2.95698 D70 1.21165 0.00001 0.00000 0.00828 0.00829 1.21994 D71 -0.00265 0.00006 0.00000 0.00214 0.00216 -0.00049 D72 2.97167 0.00004 0.00000 0.00031 0.00032 2.97199 D73 -2.98105 0.00012 0.00000 0.00759 0.00761 -2.97344 D74 -0.00674 0.00010 0.00000 0.00576 0.00578 -0.00096 D75 0.01537 -0.00007 0.00000 -0.01442 -0.01442 0.00095 D76 2.10613 0.00005 0.00000 -0.01711 -0.01711 2.08902 D77 -2.14871 -0.00008 0.00000 -0.01640 -0.01640 -2.16511 D78 2.18265 -0.00008 0.00000 -0.01548 -0.01547 2.16717 D79 -2.00978 0.00005 0.00000 -0.01816 -0.01816 -2.02794 D80 0.01856 -0.00009 0.00000 -0.01746 -0.01746 0.00110 D81 -2.07218 -0.00017 0.00000 -0.01482 -0.01481 -2.08699 D82 0.01858 -0.00005 0.00000 -0.01751 -0.01750 0.00108 D83 2.04692 -0.00018 0.00000 -0.01680 -0.01680 2.03013 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.065220 0.001800 NO RMS Displacement 0.011838 0.001200 NO Predicted change in Energy=-7.030247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.939439 0.156649 -0.085733 2 6 0 0.283603 2.394165 -0.452406 3 6 0 -0.885862 1.606444 -0.457666 4 1 0 0.427904 3.333071 -0.992227 5 1 0 -1.805583 1.826200 -1.005157 6 6 0 -0.461821 0.197471 -0.233797 7 8 0 -1.041393 -0.873997 -0.157783 8 6 0 1.428762 1.471283 -0.225766 9 8 0 2.639038 1.605538 -0.142375 10 6 0 -1.926181 1.973423 1.409856 11 6 0 0.323648 3.486193 1.424507 12 6 0 -2.050129 3.338070 1.151334 13 6 0 -0.890847 4.117244 1.158623 14 1 0 -3.001051 3.758544 0.793846 15 1 0 -0.918442 5.158287 0.805961 16 6 0 -0.894793 1.496362 2.373681 17 6 0 0.368347 2.345083 2.381374 18 1 0 -0.635993 0.422297 2.166779 19 1 0 -1.359573 1.517190 3.399263 20 1 0 0.517041 2.776711 3.410778 21 1 0 1.266689 1.700837 2.177196 22 1 0 1.276381 4.016640 1.264050 23 1 0 -2.775831 1.292138 1.239648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360306 0.000000 3 C 2.360501 1.410029 0.000000 4 H 3.342612 1.092600 2.234498 0.000000 5 H 3.341839 2.234460 1.092669 2.694306 0.000000 6 C 1.409652 2.330002 1.488332 3.346463 2.247989 7 O 2.234082 3.538827 2.503339 4.533713 2.931398 8 C 1.409719 1.488108 2.330136 2.248430 3.345804 9 O 2.234082 2.503223 3.538973 2.931848 4.532961 10 C 3.707996 2.920306 2.169003 3.627721 2.422500 11 C 3.707545 2.171851 2.922148 2.423823 3.632144 12 C 4.537542 2.984836 2.634943 3.276511 2.644997 13 C 4.537035 2.635100 2.986057 2.642005 3.281397 14 H 5.410616 3.768770 3.266778 3.889577 2.898191 15 H 5.409549 3.266309 3.770067 2.894398 3.894865 16 C 3.347828 3.190836 2.833500 4.056151 3.514951 17 C 3.346940 2.835472 3.190420 3.515801 4.057562 18 H 2.761588 3.405003 2.890043 4.425359 3.660610 19 H 4.391097 4.278372 3.886936 5.077173 4.437717 20 H 4.389617 3.889091 4.278145 4.438911 5.079226 21 H 2.759069 2.891707 3.403658 3.662375 4.425149 22 H 4.103044 2.562080 3.667239 2.505586 4.409742 23 H 4.104778 3.665739 2.559617 4.405745 2.503149 6 7 8 9 10 6 C 0.000000 7 O 1.220543 0.000000 8 C 2.279686 3.406850 0.000000 9 O 3.406807 4.437781 1.220551 0.000000 10 C 2.828418 3.368701 3.766038 4.835905 0.000000 11 C 3.765983 4.835105 2.829230 3.369423 2.711165 12 C 3.782152 4.524693 4.181385 5.163684 1.394438 13 C 4.181808 5.164115 3.781301 4.523423 2.393951 14 H 4.492770 5.119208 5.088655 6.109218 2.172894 15 H 5.089135 6.110023 4.490861 5.116350 3.394640 16 C 2.945084 3.471081 3.486640 4.339402 1.490070 17 C 3.484327 4.335570 2.947064 3.474517 2.519293 18 H 2.417363 2.692270 3.329843 4.178286 2.154880 19 H 3.968216 4.297859 4.573594 5.342274 2.118239 20 H 4.570949 5.337698 3.969865 4.301094 3.258572 21 H 3.325770 4.172427 2.419337 2.696819 3.295077 22 H 4.455439 5.595714 2.953238 3.106167 3.801630 23 H 2.953638 3.106964 4.456247 5.597232 1.102282 11 12 13 14 15 11 C 0.000000 12 C 2.394030 0.000000 13 C 1.394245 1.396817 0.000000 14 H 3.394927 1.099476 2.171333 0.000000 15 H 2.172852 2.170987 1.099501 2.509320 0.000000 16 C 2.518920 2.494158 2.888841 3.471263 3.983466 17 C 1.489875 2.889299 2.494243 3.983837 3.471581 18 H 3.295351 3.395974 3.838484 4.313813 4.935707 19 H 3.257279 2.974165 3.464167 3.808715 4.491926 20 H 2.118027 3.465627 2.975127 4.493250 3.810195 21 H 2.154846 3.838516 3.395803 4.935729 4.313820 22 H 1.102188 3.396885 2.172122 4.310931 2.516039 23 H 3.801950 2.172622 3.397198 2.516470 4.311043 16 17 18 19 20 16 C 0.000000 17 C 1.521811 0.000000 18 H 1.124011 2.179875 0.000000 19 H 1.126177 2.169611 1.800382 0.000000 20 H 2.169825 1.126093 2.901773 2.260134 0.000000 21 H 2.180005 1.124170 2.292373 2.902487 1.800334 22 H 3.506719 2.206138 4.170299 4.213625 2.592771 23 H 2.205911 3.506863 2.488996 2.592368 4.214353 21 22 23 21 H 0.000000 22 H 2.489352 0.000000 23 H 4.169892 4.883024 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 8 0 -2.077707 0.000161 0.273971 2 6 0 -0.292655 -0.705288 -1.099702 3 6 0 -0.292221 0.704740 -1.099919 4 1 0 0.066973 -1.347717 -1.906999 5 1 0 0.064651 1.346588 -1.908992 6 6 0 -1.425056 1.139821 -0.238222 7 8 0 -1.885075 2.219006 0.098631 8 6 0 -1.425714 -1.139864 -0.238432 9 8 0 -1.886622 -2.218776 0.098109 10 6 0 1.370848 1.355266 0.131174 11 6 0 1.370212 -1.355894 0.136631 12 6 0 2.306629 0.696253 -0.665366 13 6 0 2.305945 -0.700561 -0.662657 14 1 0 2.915103 1.251073 -1.393913 15 1 0 2.913401 -1.258243 -1.389907 16 6 0 0.967267 0.763085 1.437601 17 6 0 0.966216 -0.758723 1.440433 18 1 0 -0.042520 1.149601 1.744742 19 1 0 1.695963 1.133003 2.212480 20 1 0 1.693418 -1.127125 2.217313 21 1 0 -0.044581 -1.142768 1.747935 22 1 0 1.210893 -2.441787 0.035274 23 1 0 1.213106 2.441230 0.027128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199357 0.8807417 0.6753572 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 470.5413669655 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) = -0.504189035564E-01 A.U. after 14 cycles Convg = 0.4078D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000043667 0.000043927 -0.000004687 2 6 0.000069702 0.000087468 0.000062677 3 6 -0.000044385 -0.000079621 -0.000073446 4 1 0.000009131 -0.000059309 -0.000013902 5 1 0.000029107 0.000033111 0.000027177 6 6 0.000037653 -0.000004494 0.000040118 7 8 0.000038354 0.000027926 -0.000017090 8 6 -0.000016010 -0.000004008 0.000057577 9 8 -0.000048901 -0.000022821 -0.000003862 10 6 0.000120672 -0.000051569 0.000285488 11 6 -0.000009987 -0.000111320 0.000108829 12 6 0.000015327 -0.000051552 -0.000028141 13 6 -0.000111119 0.000021760 -0.000088247 14 1 0.000011927 0.000023776 -0.000006441 15 1 0.000007414 0.000014822 0.000028737 16 6 -0.000201934 -0.000061511 -0.000061303 17 6 0.000201784 0.000077719 -0.000155088 18 1 0.000000807 0.000020744 -0.000043901 19 1 -0.000047073 -0.000027691 -0.000002981 20 1 0.000026756 0.000036875 0.000050436 21 1 -0.000089713 0.000053247 -0.000058207 22 1 0.000026881 -0.000012664 -0.000043161 23 1 0.000017276 0.000045185 -0.000060578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285488 RMS 0.000071618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183675 RMS 0.000034560 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 27 28 29 30 34 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08136 0.00051 0.00421 0.00810 0.00918 Eigenvalues --- 0.01160 0.01233 0.01607 0.02057 0.02268 Eigenvalues --- 0.02521 0.02582 0.02734 0.03018 0.03145 Eigenvalues --- 0.03356 0.03469 0.03886 0.03969 0.04163 Eigenvalues --- 0.04432 0.04466 0.04716 0.05116 0.06355 Eigenvalues --- 0.07002 0.07497 0.07666 0.08278 0.08536 Eigenvalues --- 0.08860 0.10089 0.10512 0.10965 0.12092 Eigenvalues --- 0.12781 0.14257 0.15369 0.16989 0.22986 Eigenvalues --- 0.26122 0.28375 0.29572 0.29992 0.30415 Eigenvalues --- 0.31437 0.32470 0.33341 0.33875 0.35542 Eigenvalues --- 0.35780 0.36476 0.37411 0.37839 0.40028 Eigenvalues --- 0.41760 0.47459 0.49498 0.52647 0.53037 Eigenvalues --- 0.83417 1.10717 1.11604 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D61 1 0.59792 0.56835 -0.14766 0.13230 0.12408 D68 D6 D8 D53 D46 1 -0.12394 0.12277 -0.12153 0.11842 -0.11634 RFO step: Lambda0=2.766698280D-09 Lambda=-4.71446268D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00876092 RMS(Int)= 0.00002829 Iteration 2 RMS(Cart)= 0.00003735 RMS(Int)= 0.00000894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66386 -0.00006 0.00000 -0.00014 -0.00014 2.66372 R2 2.66398 -0.00004 0.00000 -0.00036 -0.00036 2.66363 R3 2.66457 -0.00001 0.00000 0.00031 0.00030 2.66487 R4 2.06472 -0.00004 0.00000 -0.00004 -0.00004 2.06468 R5 2.81212 -0.00004 0.00000 0.00060 0.00060 2.81272 R6 4.10420 -0.00009 0.00000 -0.00585 -0.00585 4.09835 R7 2.06484 -0.00003 0.00000 -0.00046 -0.00046 2.06438 R8 2.81254 -0.00002 0.00000 -0.00061 -0.00061 2.81193 R9 4.09882 0.00001 0.00000 0.00542 0.00542 4.10424 R10 2.30649 -0.00004 0.00000 -0.00007 -0.00007 2.30643 R11 2.30651 -0.00005 0.00000 -0.00008 -0.00008 2.30643 R12 2.63511 0.00001 0.00000 -0.00029 -0.00029 2.63482 R13 2.81582 -0.00018 0.00000 -0.00153 -0.00153 2.81430 R14 2.08301 -0.00003 0.00000 -0.00010 -0.00010 2.08291 R15 2.63474 0.00008 0.00000 0.00047 0.00047 2.63522 R16 2.81545 -0.00014 0.00000 -0.00063 -0.00064 2.81482 R17 2.08283 0.00002 0.00000 0.00012 0.00012 2.08295 R18 2.63960 -0.00001 0.00000 -0.00014 -0.00013 2.63947 R19 2.07771 0.00000 0.00000 0.00011 0.00011 2.07782 R20 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R21 2.87581 0.00015 0.00000 0.00116 0.00115 2.87696 R22 2.12407 -0.00001 0.00000 0.00012 0.00012 2.12419 R23 2.12817 0.00002 0.00000 -0.00008 -0.00008 2.12809 R24 2.12801 0.00006 0.00000 0.00041 0.00041 2.12842 R25 2.12437 -0.00009 0.00000 -0.00077 -0.00077 2.12360 A1 1.88347 0.00002 0.00000 0.00013 0.00013 1.88360 A2 2.19909 -0.00001 0.00000 -0.00016 -0.00016 2.19893 A3 1.86749 -0.00001 0.00000 -0.00074 -0.00074 1.86674 A4 1.87487 0.00000 0.00000 0.00096 0.00093 1.87580 A5 2.10197 0.00002 0.00000 -0.00132 -0.00133 2.10064 A6 1.56326 0.00001 0.00000 -0.00018 -0.00017 1.56309 A7 1.73759 -0.00002 0.00000 0.00389 0.00391 1.74150 A8 2.19892 -0.00002 0.00000 -0.00009 -0.00009 2.19883 A9 1.86712 0.00000 0.00000 0.00056 0.00056 1.86768 A10 1.87556 0.00000 0.00000 -0.00105 -0.00109 1.87447 A11 2.10085 0.00003 0.00000 0.00191 0.00190 2.10275 A12 1.56447 0.00002 0.00000 0.00111 0.00113 1.56560 A13 1.73890 -0.00003 0.00000 -0.00511 -0.00509 1.73381 A14 1.90332 -0.00001 0.00000 -0.00015 -0.00015 1.90317 A15 2.02646 -0.00002 0.00000 -0.00027 -0.00027 2.02619 A16 2.35340 0.00002 0.00000 0.00042 0.00042 2.35383 A17 1.90324 0.00000 0.00000 0.00020 0.00019 1.90344 A18 2.02637 -0.00002 0.00000 -0.00026 -0.00026 2.02610 A19 2.35357 0.00002 0.00000 0.00007 0.00007 2.35364 A20 1.61940 0.00001 0.00000 -0.00336 -0.00337 1.61603 A21 1.74241 -0.00005 0.00000 -0.00077 -0.00077 1.74163 A22 1.70336 -0.00001 0.00000 -0.00008 -0.00007 1.70330 A23 2.08836 0.00004 0.00000 0.00200 0.00200 2.09036 A24 2.10333 -0.00003 0.00000 -0.00106 -0.00106 2.10227 A25 2.02143 0.00001 0.00000 0.00073 0.00073 2.02216 A26 1.61753 0.00004 0.00000 0.00354 0.00353 1.62106 A27 1.74211 -0.00006 0.00000 -0.00104 -0.00105 1.74106 A28 1.70330 -0.00003 0.00000 -0.00111 -0.00110 1.70220 A29 2.08894 0.00001 0.00000 -0.00063 -0.00064 2.08831 A30 2.10293 0.00001 0.00000 0.00007 0.00007 2.10300 A31 2.02214 -0.00001 0.00000 -0.00002 -0.00002 2.02212 A32 2.06141 0.00002 0.00000 0.00033 0.00032 2.06173 A33 2.10763 0.00002 0.00000 0.00059 0.00060 2.10823 A34 2.10154 -0.00004 0.00000 -0.00110 -0.00110 2.10044 A35 2.06175 -0.00003 0.00000 -0.00042 -0.00042 2.06133 A36 2.10781 0.00000 0.00000 -0.00019 -0.00018 2.10763 A37 2.10094 0.00003 0.00000 0.00078 0.00079 2.10173 A38 1.98148 -0.00003 0.00000 -0.00032 -0.00034 1.98114 A39 1.92436 -0.00002 0.00000 -0.00082 -0.00082 1.92354 A40 1.87284 0.00000 0.00000 0.00068 0.00068 1.87352 A41 1.92063 0.00001 0.00000 -0.00089 -0.00089 1.91974 A42 1.90460 0.00004 0.00000 0.00104 0.00106 1.90565 A43 1.85493 0.00000 0.00000 0.00043 0.00043 1.85536 A44 1.98123 0.00002 0.00000 0.00011 0.00010 1.98132 A45 1.87286 -0.00001 0.00000 0.00029 0.00029 1.87315 A46 1.90497 0.00000 0.00000 -0.00040 -0.00039 1.90458 A47 1.92064 -0.00002 0.00000 -0.00080 -0.00080 1.91984 A48 1.85477 0.00004 0.00000 0.00061 0.00061 1.85538 A49 3.90187 0.00000 0.00000 -0.00069 -0.00070 3.90117 A50 2.16607 -0.00004 0.00000 -0.00021 -0.00021 2.16586 D1 -0.01571 0.00000 0.00000 -0.00157 -0.00156 -0.01728 D2 3.12382 0.00000 0.00000 -0.00178 -0.00177 3.12205 D3 0.01590 0.00000 0.00000 -0.00072 -0.00073 0.01517 D4 -3.12359 0.00000 0.00000 -0.00022 -0.00023 -3.12382 D5 0.00399 -0.00002 0.00000 -0.01396 -0.01396 -0.00998 D6 2.64030 0.00000 0.00000 -0.00859 -0.00859 2.63172 D7 -1.78888 -0.00003 0.00000 -0.01454 -0.01453 -1.80342 D8 -2.63603 -0.00002 0.00000 -0.00904 -0.00904 -2.64507 D9 0.00029 -0.00001 0.00000 -0.00367 -0.00367 -0.00337 D10 1.85429 -0.00004 0.00000 -0.00962 -0.00961 1.84468 D11 1.79477 0.00000 0.00000 -0.01350 -0.01351 1.78126 D12 -1.85210 0.00001 0.00000 -0.00813 -0.00813 -1.86023 D13 0.00190 -0.00001 0.00000 -0.01408 -0.01408 -0.01218 D14 -0.00997 0.00001 0.00000 0.00284 0.00284 -0.00713 D15 3.12896 0.00000 0.00000 0.00220 0.00221 3.13117 D16 -2.68350 0.00001 0.00000 0.00704 0.00704 -2.67646 D17 0.45542 0.00000 0.00000 0.00641 0.00641 0.46184 D18 1.93872 0.00000 0.00000 0.00520 0.00517 1.94390 D19 -1.20553 0.00000 0.00000 0.00457 0.00454 -1.20099 D20 -1.03776 0.00001 0.00000 0.01215 0.01216 -1.02560 D21 1.06969 0.00003 0.00000 0.01215 0.01215 1.08184 D22 3.12936 0.00000 0.00000 0.01158 0.01158 3.14094 D23 1.19375 0.00001 0.00000 0.01213 0.01213 1.20588 D24 -2.98198 0.00002 0.00000 0.01213 0.01212 -2.96986 D25 -0.92232 0.00000 0.00000 0.01155 0.01155 -0.91077 D26 -2.98064 0.00003 0.00000 0.01110 0.01111 -2.96953 D27 -0.87319 0.00004 0.00000 0.01110 0.01110 -0.86209 D28 1.18648 0.00001 0.00000 0.01053 0.01053 1.19701 D29 0.00948 0.00001 0.00000 0.00336 0.00336 0.01283 D30 -3.12951 0.00001 0.00000 0.00362 0.00361 -3.12590 D31 2.67988 0.00000 0.00000 0.00771 0.00771 2.68759 D32 -0.45911 0.00000 0.00000 0.00797 0.00797 -0.45114 D33 -1.94037 0.00002 0.00000 0.00636 0.00639 -1.93399 D34 1.20382 0.00002 0.00000 0.00662 0.00665 1.21047 D35 1.03444 0.00001 0.00000 0.01222 0.01221 1.04665 D36 -1.07290 -0.00003 0.00000 0.01106 0.01105 -1.06185 D37 -3.13191 -0.00002 0.00000 0.01050 0.01050 -3.12141 D38 -1.19752 0.00003 0.00000 0.01212 0.01212 -1.18540 D39 2.97833 -0.00001 0.00000 0.01096 0.01096 2.98929 D40 0.91931 -0.00001 0.00000 0.01041 0.01041 0.92972 D41 2.97765 -0.00001 0.00000 0.01044 0.01044 2.98809 D42 0.87032 -0.00005 0.00000 0.00928 0.00928 0.87960 D43 -1.18869 -0.00004 0.00000 0.00873 0.00873 -1.17997 D44 -1.19653 0.00003 0.00000 0.00069 0.00071 -1.19582 D45 1.77580 0.00002 0.00000 -0.00063 -0.00062 1.77518 D46 0.60063 -0.00002 0.00000 -0.00184 -0.00185 0.59878 D47 -2.71022 -0.00002 0.00000 -0.00317 -0.00318 -2.71340 D48 -2.95063 0.00003 0.00000 0.00300 0.00300 -2.94763 D49 0.02171 0.00003 0.00000 0.00167 0.00167 0.02338 D50 1.15176 0.00001 0.00000 0.00417 0.00415 1.15591 D51 -1.01244 0.00003 0.00000 0.00622 0.00621 -1.00623 D52 -3.02548 0.00004 0.00000 0.00575 0.00574 -3.01974 D53 -0.57509 0.00001 0.00000 0.00808 0.00807 -0.56701 D54 -2.73928 0.00003 0.00000 0.01012 0.01013 -2.72915 D55 1.53086 0.00004 0.00000 0.00966 0.00966 1.54052 D56 2.95760 -0.00002 0.00000 0.00388 0.00387 2.96147 D57 0.79340 -0.00001 0.00000 0.00593 0.00593 0.79932 D58 -1.21965 0.00000 0.00000 0.00546 0.00546 -1.21419 D59 1.19621 -0.00001 0.00000 0.00075 0.00073 1.19695 D60 -1.77556 -0.00002 0.00000 -0.00054 -0.00055 -1.77612 D61 -0.59958 0.00003 0.00000 -0.00003 -0.00003 -0.59962 D62 2.71182 0.00002 0.00000 -0.00132 -0.00132 2.71050 D63 2.94903 -0.00001 0.00000 0.00161 0.00160 2.95063 D64 -0.02275 -0.00002 0.00000 0.00032 0.00032 -0.02243 D65 -1.15117 -0.00005 0.00000 0.00295 0.00297 -1.14821 D66 3.02574 -0.00005 0.00000 0.00319 0.00320 3.02894 D67 0.57343 -0.00003 0.00000 0.00633 0.00634 0.57977 D68 -1.53284 -0.00003 0.00000 0.00657 0.00657 -1.52627 D69 -2.95698 0.00002 0.00000 0.00479 0.00480 -2.95218 D70 1.21994 0.00001 0.00000 0.00503 0.00503 1.22497 D71 -0.00049 0.00001 0.00000 -0.00178 -0.00179 -0.00227 D72 2.97199 0.00002 0.00000 -0.00060 -0.00060 2.97138 D73 -2.97344 0.00001 0.00000 -0.00064 -0.00063 -2.97407 D74 -0.00096 0.00002 0.00000 0.00055 0.00055 -0.00041 D75 0.00095 0.00001 0.00000 -0.00973 -0.00973 -0.00878 D76 2.08902 0.00001 0.00000 -0.00958 -0.00958 2.07945 D77 -2.16511 0.00004 0.00000 -0.00953 -0.00952 -2.17464 D78 2.16717 -0.00003 0.00000 -0.01174 -0.01174 2.15543 D79 -2.02794 -0.00003 0.00000 -0.01159 -0.01159 -2.03953 D80 0.00110 0.00001 0.00000 -0.01153 -0.01154 -0.01043 D81 -2.08699 0.00000 0.00000 -0.01112 -0.01112 -2.09811 D82 0.00108 0.00001 0.00000 -0.01097 -0.01097 -0.00989 D83 2.03013 0.00004 0.00000 -0.01091 -0.01091 2.01921 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.033262 0.001800 NO RMS Displacement 0.008761 0.001200 NO Predicted change in Energy=-2.370011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.929136 0.150508 -0.083035 2 6 0 0.288059 2.392726 -0.448853 3 6 0 -0.885733 1.611247 -0.460278 4 1 0 0.441542 3.328684 -0.991213 5 1 0 -1.803949 1.840159 -1.006050 6 6 0 -0.470849 0.199363 -0.239765 7 8 0 -1.056198 -0.869482 -0.172122 8 6 0 1.426578 1.462581 -0.216429 9 8 0 2.636999 1.589567 -0.124773 10 6 0 -1.923378 1.970478 1.413559 11 6 0 0.321454 3.490448 1.421275 12 6 0 -2.052306 3.334270 1.153785 13 6 0 -0.895695 4.117310 1.156303 14 1 0 -3.005073 3.751825 0.797609 15 1 0 -0.926980 5.157692 0.802052 16 6 0 -0.887312 1.495014 2.371892 17 6 0 0.370671 2.352430 2.381077 18 1 0 -0.621128 0.424380 2.156417 19 1 0 -1.349727 1.505336 3.398658 20 1 0 0.513170 2.787527 3.410134 21 1 0 1.272980 1.713139 2.181106 22 1 0 1.272314 4.023743 1.258746 23 1 0 -2.771222 1.286900 1.243888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360581 0.000000 3 C 2.360046 1.410187 0.000000 4 H 3.341159 1.092579 2.234534 0.000000 5 H 3.343147 2.234345 1.092423 2.694096 0.000000 6 C 1.409578 2.330344 1.488009 3.345114 2.248680 7 O 2.233801 3.539154 2.503220 4.531969 2.932017 8 C 1.409531 1.488427 2.329880 2.247872 3.346994 9 O 2.233703 2.503520 3.538739 2.931771 4.534475 10 C 3.699854 2.921870 2.171870 3.636000 2.426057 11 C 3.713142 2.168752 2.920434 2.420886 3.623906 12 C 4.533769 2.988689 2.633420 3.289426 2.637979 13 C 4.538886 2.636663 2.982245 2.649898 3.268962 14 H 5.405832 3.774326 3.264346 3.906160 2.889697 15 H 5.412989 3.268964 3.764632 2.904122 3.878702 16 C 3.336742 3.184963 2.834555 4.054464 3.517079 17 C 3.351446 2.831422 3.193931 3.511472 4.057588 18 H 2.737421 3.389460 2.885439 4.412689 3.661242 19 H 4.376182 4.274710 3.888174 5.079785 4.440707 20 H 4.396491 3.885656 4.280263 4.435070 5.076340 21 H 2.772432 2.889392 3.412818 3.655801 4.431883 22 H 4.113405 2.558294 3.665016 2.497119 4.400083 23 H 4.092037 3.667074 2.562119 4.414342 2.510764 6 7 8 9 10 6 C 0.000000 7 O 1.220508 0.000000 8 C 2.279582 3.406561 0.000000 9 O 3.406554 4.437214 1.220510 0.000000 10 C 2.824919 3.366268 3.759924 4.827898 0.000000 11 C 3.770681 4.842089 2.831186 3.371255 2.711022 12 C 3.777648 4.519047 4.181309 5.164134 1.394286 13 C 4.180886 5.163194 3.784829 4.528860 2.393993 14 H 4.485356 5.108323 5.090033 6.112211 2.173167 15 H 5.087088 6.106762 4.497821 5.127619 3.394862 16 C 2.944980 3.477265 3.471965 4.320075 1.489263 17 C 3.494662 4.351494 2.941735 3.463739 2.518857 18 H 2.411411 2.699159 3.301721 4.144500 2.153628 19 H 3.964356 4.298417 4.558350 5.321245 2.118031 20 H 4.581337 5.354362 3.967588 4.294337 3.254328 21 H 3.345605 4.199129 2.415480 2.681957 3.297280 22 H 4.462066 5.604730 2.959643 3.114756 3.801619 23 H 2.945451 3.097802 4.448024 5.586922 1.102228 11 12 13 14 15 11 C 0.000000 12 C 2.393884 0.000000 13 C 1.394496 1.396749 0.000000 14 H 3.394563 1.099535 2.170649 0.000000 15 H 2.172954 2.171393 1.099485 2.508974 0.000000 16 C 2.519235 2.494766 2.890357 3.472243 3.985121 17 C 1.489538 2.888092 2.493703 3.982627 3.470838 18 H 3.290846 3.394260 3.835798 4.312938 4.932757 19 H 3.262447 2.979610 3.472278 3.814753 4.501199 20 H 2.118116 3.460016 2.972033 4.487003 3.807074 21 H 2.154430 3.839398 3.396087 4.936804 4.313532 22 H 1.102249 3.396982 2.172444 4.310756 2.516208 23 H 3.801544 2.171792 3.396542 2.515891 4.310393 16 17 18 19 20 16 C 0.000000 17 C 1.522422 0.000000 18 H 1.124073 2.179797 0.000000 19 H 1.126136 2.170901 1.800690 0.000000 20 H 2.170227 1.126310 2.905667 2.261533 0.000000 21 H 2.179642 1.123762 2.291104 2.899002 1.800592 22 H 3.506786 2.205872 4.164895 4.218613 2.594803 23 H 2.205634 3.507143 2.489890 2.590636 4.210907 21 22 23 21 H 0.000000 22 H 2.487898 0.000000 23 H 4.173204 4.882695 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 8 0 -2.076499 -0.006479 0.273730 2 6 0 -0.289068 -0.702163 -1.102300 3 6 0 -0.293974 0.708009 -1.098104 4 1 0 0.067576 -1.340551 -1.914086 5 1 0 0.066240 1.353520 -1.902436 6 6 0 -1.429601 1.136800 -0.237489 7 8 0 -1.896091 2.213182 0.099303 8 6 0 -1.419407 -1.142757 -0.239962 9 8 0 -1.875127 -2.223981 0.096073 10 6 0 1.359737 1.359501 0.150022 11 6 0 1.381126 -1.351264 0.119424 12 6 0 2.301688 0.718815 -0.653895 13 6 0 2.311950 -0.677793 -0.670907 14 1 0 2.906575 1.287611 -1.374700 15 1 0 2.924220 -1.221120 -1.404930 16 6 0 0.955147 0.747567 1.446072 17 6 0 0.973562 -0.774669 1.430970 18 1 0 -0.062524 1.116623 1.748864 19 1 0 1.672434 1.118591 2.230944 20 1 0 1.707864 -1.142476 2.201745 21 1 0 -0.031318 -1.174235 1.736591 22 1 0 1.230967 -2.437135 0.004149 23 1 0 1.192740 2.445113 0.058012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202665 0.8812286 0.6756138 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 470.6001894502 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) = -0.504144711106E-01 A.U. after 13 cycles Convg = 0.4379D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000073040 -0.000051699 0.000011061 2 6 -0.000077457 -0.000099308 -0.000029950 3 6 0.000110487 -0.000006071 0.000063694 4 1 -0.000052402 0.000054519 0.000010478 5 1 -0.000031578 -0.000052574 -0.000075541 6 6 -0.000020682 0.000056689 -0.000043579 7 8 -0.000072158 -0.000058003 0.000015156 8 6 -0.000020837 0.000039113 -0.000116817 9 8 0.000072522 0.000039201 -0.000011274 10 6 -0.000311979 0.000195139 -0.000257719 11 6 -0.000028331 0.000079877 -0.000033763 12 6 0.000029147 0.000126488 -0.000102455 13 6 0.000164525 0.000002468 0.000065814 14 1 -0.000030251 -0.000065165 0.000043002 15 1 -0.000034701 -0.000015534 0.000008250 16 6 0.000335377 0.000033623 0.000087464 17 6 -0.000265571 -0.000182607 0.000335480 18 1 -0.000010065 -0.000033549 0.000128848 19 1 0.000048728 0.000021732 -0.000004563 20 1 0.000027546 -0.000011394 -0.000081389 21 1 0.000131023 -0.000046344 0.000000840 22 1 -0.000014849 0.000024614 0.000010997 23 1 -0.000021532 -0.000051217 -0.000024032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335480 RMS 0.000104992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000392596 RMS 0.000054508 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 19 27 28 29 30 34 35 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08221 0.00175 0.00414 0.00775 0.00921 Eigenvalues --- 0.01145 0.01240 0.01620 0.02052 0.02260 Eigenvalues --- 0.02506 0.02576 0.02728 0.02999 0.03149 Eigenvalues --- 0.03347 0.03485 0.03887 0.03988 0.04135 Eigenvalues --- 0.04434 0.04471 0.04702 0.05106 0.06371 Eigenvalues --- 0.07025 0.07499 0.07686 0.08308 0.08491 Eigenvalues --- 0.08868 0.10094 0.10488 0.10934 0.12098 Eigenvalues --- 0.12786 0.14250 0.15366 0.16986 0.22991 Eigenvalues --- 0.26123 0.28409 0.29592 0.30015 0.30460 Eigenvalues --- 0.31438 0.32471 0.33342 0.33877 0.35546 Eigenvalues --- 0.35787 0.36487 0.37470 0.37873 0.40048 Eigenvalues --- 0.41769 0.47467 0.49532 0.52648 0.53106 Eigenvalues --- 0.83420 1.10717 1.11612 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D68 1 0.59645 0.56618 -0.14745 0.13219 -0.12651 D8 D61 D6 D53 D67 1 -0.12607 0.12417 0.12296 0.11669 -0.11663 RFO step: Lambda0=5.770182056D-08 Lambda=-1.08537124D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00796812 RMS(Int)= 0.00002265 Iteration 2 RMS(Cart)= 0.00003002 RMS(Int)= 0.00000703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66372 0.00009 0.00000 0.00010 0.00010 2.66381 R2 2.66363 0.00005 0.00000 0.00018 0.00018 2.66381 R3 2.66487 -0.00002 0.00000 -0.00010 -0.00011 2.66476 R4 2.06468 0.00003 0.00000 0.00001 0.00001 2.06468 R5 2.81272 -0.00001 0.00000 -0.00045 -0.00045 2.81227 R6 4.09835 0.00014 0.00000 0.00295 0.00294 4.10129 R7 2.06438 0.00005 0.00000 0.00026 0.00026 2.06464 R8 2.81193 0.00000 0.00000 0.00030 0.00030 2.81223 R9 4.10424 0.00005 0.00000 -0.00266 -0.00266 4.10157 R10 2.30643 0.00009 0.00000 0.00005 0.00005 2.30648 R11 2.30643 0.00008 0.00000 0.00004 0.00004 2.30647 R12 2.63482 -0.00001 0.00000 0.00020 0.00020 2.63502 R13 2.81430 0.00039 0.00000 0.00069 0.00069 2.81498 R14 2.08291 0.00005 0.00000 0.00002 0.00002 2.08293 R15 2.63522 -0.00006 0.00000 -0.00019 -0.00018 2.63503 R16 2.81482 0.00021 0.00000 0.00035 0.00035 2.81517 R17 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R18 2.63947 -0.00001 0.00000 0.00003 0.00004 2.63951 R19 2.07782 -0.00001 0.00000 -0.00006 -0.00006 2.07776 R20 2.07773 -0.00002 0.00000 0.00001 0.00001 2.07774 R21 2.87696 -0.00016 0.00000 -0.00055 -0.00055 2.87641 R22 2.12419 0.00000 0.00000 -0.00010 -0.00010 2.12409 R23 2.12809 -0.00002 0.00000 0.00008 0.00008 2.12817 R24 2.12842 -0.00008 0.00000 -0.00023 -0.00023 2.12819 R25 2.12360 0.00013 0.00000 0.00040 0.00040 2.12400 A1 1.88360 -0.00004 0.00000 -0.00009 -0.00009 1.88351 A2 2.19893 -0.00001 0.00000 -0.00014 -0.00014 2.19878 A3 1.86674 0.00002 0.00000 0.00053 0.00053 1.86727 A4 1.87580 0.00002 0.00000 -0.00078 -0.00081 1.87499 A5 2.10064 -0.00002 0.00000 0.00106 0.00106 2.10170 A6 1.56309 -0.00001 0.00000 0.00116 0.00118 1.56426 A7 1.74150 0.00002 0.00000 -0.00353 -0.00352 1.73798 A8 2.19883 0.00002 0.00000 -0.00022 -0.00022 2.19861 A9 1.86768 0.00001 0.00000 -0.00043 -0.00044 1.86724 A10 1.87447 -0.00003 0.00000 0.00088 0.00084 1.87531 A11 2.10275 -0.00003 0.00000 -0.00107 -0.00107 2.10168 A12 1.56560 -0.00002 0.00000 -0.00149 -0.00148 1.56413 A13 1.73381 0.00006 0.00000 0.00445 0.00446 1.73827 A14 1.90317 0.00000 0.00000 0.00016 0.00015 1.90332 A15 2.02619 0.00004 0.00000 0.00006 0.00006 2.02625 A16 2.35383 -0.00004 0.00000 -0.00022 -0.00022 2.35361 A17 1.90344 0.00001 0.00000 -0.00015 -0.00015 1.90328 A18 2.02610 0.00004 0.00000 0.00018 0.00018 2.02628 A19 2.35364 -0.00004 0.00000 -0.00002 -0.00002 2.35362 A20 1.61603 -0.00002 0.00000 0.00251 0.00251 1.61854 A21 1.74163 0.00006 0.00000 0.00023 0.00023 1.74186 A22 1.70330 -0.00002 0.00000 -0.00056 -0.00055 1.70275 A23 2.09036 -0.00004 0.00000 -0.00127 -0.00127 2.08909 A24 2.10227 0.00003 0.00000 0.00034 0.00034 2.10262 A25 2.02216 0.00001 0.00000 0.00005 0.00005 2.02221 A26 1.62106 -0.00008 0.00000 -0.00253 -0.00254 1.61852 A27 1.74106 0.00010 0.00000 0.00096 0.00095 1.74201 A28 1.70220 0.00002 0.00000 0.00056 0.00058 1.70277 A29 2.08831 0.00003 0.00000 0.00070 0.00070 2.08901 A30 2.10300 -0.00004 0.00000 -0.00018 -0.00018 2.10283 A31 2.02212 0.00000 0.00000 -0.00010 -0.00010 2.02202 A32 2.06173 -0.00003 0.00000 -0.00017 -0.00017 2.06156 A33 2.10823 -0.00006 0.00000 -0.00020 -0.00020 2.10802 A34 2.10044 0.00010 0.00000 0.00060 0.00060 2.10104 A35 2.06133 0.00005 0.00000 0.00011 0.00011 2.06143 A36 2.10763 0.00001 0.00000 0.00014 0.00015 2.10778 A37 2.10173 -0.00006 0.00000 -0.00034 -0.00034 2.10139 A38 1.98114 0.00002 0.00000 -0.00001 -0.00002 1.98112 A39 1.92354 0.00005 0.00000 0.00061 0.00061 1.92415 A40 1.87352 0.00001 0.00000 -0.00057 -0.00057 1.87295 A41 1.91974 -0.00002 0.00000 0.00063 0.00063 1.92037 A42 1.90565 -0.00003 0.00000 -0.00047 -0.00046 1.90519 A43 1.85536 -0.00003 0.00000 -0.00025 -0.00025 1.85511 A44 1.98132 -0.00005 0.00000 0.00006 0.00005 1.98137 A45 1.87315 -0.00003 0.00000 -0.00015 -0.00014 1.87300 A46 1.90458 0.00006 0.00000 0.00043 0.00044 1.90501 A47 1.91984 0.00006 0.00000 0.00048 0.00048 1.92033 A48 1.85538 -0.00005 0.00000 -0.00022 -0.00022 1.85516 A49 3.90117 0.00001 0.00000 0.00054 0.00053 3.90170 A50 2.16586 0.00002 0.00000 -0.00041 -0.00041 2.16545 D1 -0.01728 0.00000 0.00000 0.00101 0.00102 -0.01626 D2 3.12205 -0.00001 0.00000 0.00104 0.00105 3.12311 D3 0.01517 0.00001 0.00000 0.00109 0.00109 0.01626 D4 -3.12382 0.00001 0.00000 0.00084 0.00083 -3.12299 D5 -0.00998 0.00002 0.00000 0.01042 0.01042 0.00044 D6 2.63172 -0.00001 0.00000 0.00660 0.00661 2.63832 D7 -1.80342 0.00006 0.00000 0.01178 0.01179 -1.79162 D8 -2.64507 0.00005 0.00000 0.00718 0.00718 -2.63789 D9 -0.00337 0.00003 0.00000 0.00337 0.00337 0.00000 D10 1.84468 0.00009 0.00000 0.00855 0.00855 1.85323 D11 1.78126 0.00001 0.00000 0.01125 0.01125 1.79250 D12 -1.86023 -0.00001 0.00000 0.00744 0.00744 -1.85279 D13 -0.01218 0.00006 0.00000 0.01262 0.01262 0.00044 D14 -0.00713 -0.00003 0.00000 -0.00287 -0.00287 -0.01000 D15 3.13117 -0.00002 0.00000 -0.00255 -0.00255 3.12862 D16 -2.67646 0.00000 0.00000 -0.00548 -0.00548 -2.68195 D17 0.46184 0.00000 0.00000 -0.00516 -0.00516 0.45667 D18 1.94390 0.00000 0.00000 -0.00496 -0.00498 1.93891 D19 -1.20099 0.00001 0.00000 -0.00465 -0.00466 -1.20565 D20 -1.02560 -0.00005 0.00000 -0.01100 -0.01100 -1.03660 D21 1.08184 -0.00002 0.00000 -0.01071 -0.01071 1.07113 D22 3.14094 0.00001 0.00000 -0.01043 -0.01043 3.13051 D23 1.20588 -0.00006 0.00000 -0.01089 -0.01088 1.19500 D24 -2.96986 -0.00003 0.00000 -0.01059 -0.01059 -2.98046 D25 -0.91077 0.00000 0.00000 -0.01031 -0.01031 -0.92108 D26 -2.96953 -0.00008 0.00000 -0.00991 -0.00991 -2.97944 D27 -0.86209 -0.00006 0.00000 -0.00961 -0.00962 -0.87171 D28 1.19701 -0.00003 0.00000 -0.00934 -0.00934 1.18767 D29 0.01283 -0.00002 0.00000 -0.00282 -0.00283 0.01001 D30 -3.12590 -0.00001 0.00000 -0.00286 -0.00287 -3.12877 D31 2.68759 -0.00003 0.00000 -0.00610 -0.00610 2.68149 D32 -0.45114 -0.00001 0.00000 -0.00614 -0.00614 -0.45728 D33 -1.93399 -0.00002 0.00000 -0.00540 -0.00538 -1.93936 D34 1.21047 -0.00001 0.00000 -0.00544 -0.00542 1.20505 D35 1.04665 -0.00003 0.00000 -0.01088 -0.01089 1.03576 D36 -1.06185 0.00001 0.00000 -0.01019 -0.01019 -1.07204 D37 -3.12141 -0.00001 0.00000 -0.01015 -0.01015 -3.13156 D38 -1.18540 -0.00003 0.00000 -0.01027 -0.01027 -1.19568 D39 2.98929 0.00001 0.00000 -0.00958 -0.00958 2.97971 D40 0.92972 -0.00001 0.00000 -0.00954 -0.00954 0.92018 D41 2.98809 0.00000 0.00000 -0.00931 -0.00931 2.97878 D42 0.87960 0.00004 0.00000 -0.00862 -0.00862 0.87098 D43 -1.17997 0.00002 0.00000 -0.00858 -0.00858 -1.18854 D44 -1.19582 -0.00005 0.00000 -0.00047 -0.00045 -1.19628 D45 1.77518 -0.00002 0.00000 0.00109 0.00110 1.77628 D46 0.59878 0.00000 0.00000 0.00108 0.00108 0.59986 D47 -2.71340 0.00004 0.00000 0.00263 0.00263 -2.71077 D48 -2.94763 -0.00002 0.00000 -0.00139 -0.00139 -2.94901 D49 0.02338 0.00001 0.00000 0.00017 0.00016 0.02354 D50 1.15591 -0.00001 0.00000 -0.00431 -0.00432 1.15159 D51 -1.00623 -0.00004 0.00000 -0.00560 -0.00561 -1.01184 D52 -3.01974 -0.00003 0.00000 -0.00530 -0.00531 -3.02505 D53 -0.56701 -0.00002 0.00000 -0.00709 -0.00709 -0.57410 D54 -2.72915 -0.00004 0.00000 -0.00838 -0.00837 -2.73753 D55 1.54052 -0.00004 0.00000 -0.00808 -0.00807 1.53245 D56 2.96147 0.00000 0.00000 -0.00481 -0.00482 2.95665 D57 0.79932 -0.00002 0.00000 -0.00610 -0.00610 0.79322 D58 -1.21419 -0.00002 0.00000 -0.00580 -0.00580 -1.21999 D59 1.19695 0.00001 0.00000 -0.00034 -0.00035 1.19659 D60 -1.77612 0.00003 0.00000 0.00027 0.00026 -1.77586 D61 -0.59962 -0.00006 0.00000 -0.00008 -0.00008 -0.59969 D62 2.71050 -0.00005 0.00000 0.00053 0.00053 2.71104 D63 2.95063 -0.00002 0.00000 -0.00125 -0.00125 2.94938 D64 -0.02243 -0.00001 0.00000 -0.00064 -0.00064 -0.02307 D65 -1.14821 0.00005 0.00000 -0.00375 -0.00373 -1.15194 D66 3.02894 0.00003 0.00000 -0.00422 -0.00421 3.02473 D67 0.57977 0.00003 0.00000 -0.00597 -0.00597 0.57380 D68 -1.52627 0.00001 0.00000 -0.00645 -0.00645 -1.53272 D69 -2.95218 -0.00002 0.00000 -0.00489 -0.00488 -2.95706 D70 1.22497 -0.00004 0.00000 -0.00536 -0.00536 1.21961 D71 -0.00227 0.00001 0.00000 0.00230 0.00230 0.00003 D72 2.97138 0.00000 0.00000 0.00174 0.00174 2.97312 D73 -2.97407 -0.00001 0.00000 0.00083 0.00084 -2.97323 D74 -0.00041 -0.00002 0.00000 0.00028 0.00028 -0.00014 D75 -0.00878 0.00001 0.00000 0.00896 0.00896 0.00018 D76 2.07945 -0.00002 0.00000 0.00912 0.00912 2.08856 D77 -2.17464 -0.00001 0.00000 0.00937 0.00937 -2.16527 D78 2.15543 0.00006 0.00000 0.01024 0.01024 2.16567 D79 -2.03953 0.00004 0.00000 0.01039 0.01039 -2.02914 D80 -0.01043 0.00004 0.00000 0.01065 0.01065 0.00022 D81 -2.09811 0.00000 0.00000 0.01002 0.01002 -2.08809 D82 -0.00989 -0.00002 0.00000 0.01017 0.01017 0.00029 D83 2.01921 -0.00002 0.00000 0.01043 0.01043 2.02964 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.028734 0.001800 NO RMS Displacement 0.007968 0.001200 NO Predicted change in Energy=-5.421824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.938731 0.156383 -0.084453 2 6 0 0.284378 2.394274 -0.451669 3 6 0 -0.885467 1.606939 -0.457858 4 1 0 0.429663 3.332333 -0.992663 5 1 0 -1.805011 1.828144 -1.004848 6 6 0 -0.462318 0.197854 -0.234104 7 8 0 -1.042184 -0.873533 -0.159336 8 6 0 1.428865 1.470657 -0.224091 9 8 0 2.639163 1.604098 -0.139978 10 6 0 -1.926341 1.973264 1.411175 11 6 0 0.323117 3.486241 1.423526 12 6 0 -2.050660 3.337668 1.151796 13 6 0 -0.891698 4.117238 1.158166 14 1 0 -3.001687 3.758135 0.794505 15 1 0 -0.919536 5.158400 0.805902 16 6 0 -0.894518 1.496104 2.373799 17 6 0 0.368534 2.345538 2.380609 18 1 0 -0.635242 0.422403 2.165571 19 1 0 -1.358692 1.515757 3.399682 20 1 0 0.517758 2.777385 3.409950 21 1 0 1.266616 1.701535 2.175608 22 1 0 1.275710 4.016936 1.262687 23 1 0 -2.775829 1.292090 1.240007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360335 0.000000 3 C 2.360348 1.410131 0.000000 4 H 3.342253 1.092583 2.234406 0.000000 5 H 3.342159 2.234291 1.092561 2.693790 0.000000 6 C 1.409629 2.330054 1.488167 3.346043 2.248269 7 O 2.233911 3.538896 2.503281 4.533219 2.931868 8 C 1.409626 1.488191 2.330097 2.248321 3.345943 9 O 2.233927 2.503307 3.538937 2.931853 4.533087 10 C 3.707640 2.921423 2.170460 3.629912 2.423417 11 C 3.706876 2.170310 2.920968 2.423429 3.629768 12 C 4.537107 2.985547 2.635163 3.278831 2.643884 13 C 4.536843 2.635020 2.985494 2.643508 3.279135 14 H 5.410368 3.769786 3.267177 3.892228 2.897339 15 H 5.409811 3.266693 3.769764 2.896496 3.892748 16 C 3.346439 3.190576 2.833840 4.056878 3.514897 17 C 3.345752 2.833947 3.189819 3.515177 4.056269 18 H 2.758762 3.403516 2.889311 4.424496 3.660058 19 H 4.389219 4.278361 3.887528 5.078470 4.438094 20 H 4.388362 3.887588 4.277724 4.438325 5.078066 21 H 2.757332 2.889163 3.402286 3.660319 4.423372 22 H 4.102708 2.560232 3.665931 2.504213 4.407195 23 H 4.103898 3.666258 2.560341 4.407107 2.503841 6 7 8 9 10 6 C 0.000000 7 O 1.220534 0.000000 8 C 2.279628 3.406685 0.000000 9 O 3.406695 4.437493 1.220533 0.000000 10 C 2.828849 3.369346 3.766180 4.835927 0.000000 11 C 3.765386 4.834989 2.828409 3.369136 2.710961 12 C 3.781796 4.524412 4.181613 5.164144 1.394393 13 C 4.181430 5.163938 3.781539 4.524161 2.393977 14 H 4.492442 5.118771 5.089193 6.110019 2.173112 15 H 5.088976 6.109905 4.491694 5.117821 3.394864 16 C 2.945065 3.471852 3.485368 4.337931 1.489626 17 C 3.484191 4.336342 2.945196 3.472586 2.518897 18 H 2.416353 2.692628 3.327140 4.175367 2.154349 19 H 3.967966 4.298313 4.572116 5.340398 2.117947 20 H 4.570958 5.338766 3.967859 4.298715 3.258118 21 H 3.325204 4.172948 2.416234 2.693570 3.294414 22 H 4.454943 5.595665 2.952541 3.106165 3.801549 23 H 2.953420 3.107026 4.455887 5.596772 1.102238 11 12 13 14 15 11 C 0.000000 12 C 2.393893 0.000000 13 C 1.394399 1.396768 0.000000 14 H 3.394689 1.099501 2.171004 0.000000 15 H 2.172961 2.171209 1.099492 2.509228 0.000000 16 C 2.519186 2.494256 2.889310 3.471471 3.983884 17 C 1.489723 2.889084 2.494288 3.983660 3.471458 18 H 3.294873 3.395574 3.838287 4.313583 4.935503 19 H 3.258294 2.975092 3.465571 3.809808 4.493261 20 H 2.118075 3.465537 2.975282 4.493208 3.810001 21 H 2.154296 3.837895 3.395457 4.935125 4.313382 22 H 1.102243 3.396828 2.172244 4.310719 2.516087 23 H 3.801506 2.172106 3.396780 2.516121 4.310757 16 17 18 19 20 16 C 0.000000 17 C 1.522132 0.000000 18 H 1.124019 2.179967 0.000000 19 H 1.126179 2.170336 1.800509 0.000000 20 H 2.170210 1.126189 2.902383 2.261166 0.000000 21 H 2.179904 1.123973 2.292017 2.902604 1.800511 22 H 3.507001 2.205966 4.169845 4.214584 2.592627 23 H 2.206000 3.506815 2.489003 2.592779 4.214554 21 22 23 21 H 0.000000 22 H 2.488893 0.000000 23 H 4.169455 4.882650 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 8 0 -2.077164 0.000585 0.274083 2 6 0 -0.292372 -0.705333 -1.099736 3 6 0 -0.291859 0.704799 -1.099966 4 1 0 0.065858 -1.347506 -1.907834 5 1 0 0.066522 1.346283 -1.908515 6 6 0 -1.424676 1.140076 -0.238628 7 8 0 -1.885160 2.219226 0.097666 8 6 0 -1.425508 -1.139552 -0.238245 9 8 0 -1.886835 -2.218267 0.098289 10 6 0 1.371310 1.355167 0.133639 11 6 0 1.369832 -1.355794 0.134858 12 6 0 2.306949 0.697166 -0.663824 13 6 0 2.306232 -0.699602 -0.663212 14 1 0 2.915836 1.252603 -1.391594 15 1 0 2.914318 -1.256625 -1.390425 16 6 0 0.966401 0.761720 1.438574 17 6 0 0.965446 -0.760411 1.439184 18 1 0 -0.044076 1.147448 1.744464 19 1 0 1.693822 1.131185 2.214869 20 1 0 1.692233 -1.129980 2.216038 21 1 0 -0.045553 -1.144569 1.745157 22 1 0 1.210584 -2.441627 0.032163 23 1 0 1.213190 2.441022 0.029504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200969 0.8808593 0.6754199 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 470.5612066142 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) = -0.504197885024E-01 A.U. after 13 cycles Convg = 0.6276D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004465 0.000000122 -0.000004906 2 6 -0.000008191 0.000005665 0.000040611 3 6 0.000013140 0.000019311 -0.000011085 4 1 0.000006471 -0.000013079 -0.000006922 5 1 -0.000014746 -0.000008823 -0.000003741 6 6 -0.000006749 -0.000012577 0.000010533 7 8 -0.000010495 -0.000006011 -0.000003162 8 6 -0.000000852 0.000001794 -0.000010180 9 8 0.000003274 0.000008956 0.000003202 10 6 -0.000085756 0.000061253 -0.000074741 11 6 -0.000022349 0.000040338 -0.000002864 12 6 0.000010834 0.000047511 -0.000009044 13 6 0.000008000 -0.000022852 0.000002311 14 1 -0.000002121 -0.000029346 0.000000221 15 1 -0.000006629 -0.000006242 0.000003581 16 6 0.000079410 -0.000000284 0.000033070 17 6 -0.000019962 -0.000033847 0.000046317 18 1 0.000008291 0.000001134 0.000009215 19 1 0.000014917 -0.000005180 -0.000000420 20 1 0.000007685 -0.000006017 -0.000012809 21 1 0.000019521 -0.000024849 0.000009583 22 1 0.000004209 0.000000809 -0.000014068 23 1 -0.000002367 -0.000017788 -0.000004702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085756 RMS 0.000024062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101350 RMS 0.000011941 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 27 28 29 30 34 35 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08291 0.00195 0.00424 0.00803 0.00837 Eigenvalues --- 0.01143 0.01232 0.01598 0.02064 0.02265 Eigenvalues --- 0.02511 0.02578 0.02720 0.02970 0.03146 Eigenvalues --- 0.03346 0.03491 0.03885 0.03996 0.04165 Eigenvalues --- 0.04436 0.04527 0.04686 0.05107 0.06360 Eigenvalues --- 0.07022 0.07491 0.07787 0.08330 0.08563 Eigenvalues --- 0.08874 0.10096 0.10487 0.10928 0.12097 Eigenvalues --- 0.12767 0.14289 0.15372 0.17067 0.22997 Eigenvalues --- 0.26124 0.28504 0.29621 0.30035 0.30617 Eigenvalues --- 0.31445 0.32471 0.33344 0.33881 0.35549 Eigenvalues --- 0.35790 0.36510 0.37542 0.37994 0.40103 Eigenvalues --- 0.41782 0.47537 0.49636 0.52683 0.53139 Eigenvalues --- 0.83443 1.10717 1.11620 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D8 1 0.59546 0.56659 -0.14722 0.13153 -0.12631 D68 D61 D6 D53 D46 1 -0.12402 0.12392 0.12230 0.11997 -0.11686 RFO step: Lambda0=6.839287608D-10 Lambda=-1.52360103D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038269 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00001 0.00000 0.00002 0.00002 2.66383 R2 2.66381 0.00001 0.00000 0.00001 0.00001 2.66381 R3 2.66476 0.00000 0.00000 -0.00004 -0.00004 2.66472 R4 2.06468 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R5 2.81227 -0.00001 0.00000 0.00002 0.00002 2.81230 R6 4.10129 0.00000 0.00000 0.00004 0.00004 4.10134 R7 2.06464 0.00001 0.00000 0.00002 0.00002 2.06466 R8 2.81223 0.00001 0.00000 0.00005 0.00005 2.81228 R9 4.10157 -0.00001 0.00000 0.00003 0.00003 4.10161 R10 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R11 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.63502 -0.00001 0.00000 -0.00001 -0.00001 2.63501 R13 2.81498 0.00010 0.00000 0.00042 0.00042 2.81540 R14 2.08293 0.00001 0.00000 0.00001 0.00001 2.08293 R15 2.63503 0.00000 0.00000 -0.00004 -0.00004 2.63500 R16 2.81517 0.00005 0.00000 0.00011 0.00011 2.81528 R17 2.08294 0.00001 0.00000 0.00000 0.00000 2.08294 R18 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R19 2.07776 -0.00001 0.00000 -0.00003 -0.00003 2.07772 R20 2.07774 -0.00001 0.00000 0.00000 0.00000 2.07773 R21 2.87641 -0.00004 0.00000 -0.00012 -0.00012 2.87629 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 R23 2.12817 -0.00001 0.00000 -0.00005 -0.00005 2.12812 R24 2.12819 -0.00001 0.00000 -0.00007 -0.00007 2.12812 R25 2.12400 0.00003 0.00000 0.00012 0.00012 2.12412 A1 1.88351 0.00000 0.00000 0.00000 0.00000 1.88352 A2 2.19878 -0.00001 0.00000 0.00006 0.00006 2.19884 A3 1.86727 0.00001 0.00000 -0.00001 -0.00001 1.86726 A4 1.87499 0.00001 0.00000 0.00016 0.00016 1.87515 A5 2.10170 0.00000 0.00000 -0.00018 -0.00018 2.10151 A6 1.56426 0.00000 0.00000 -0.00001 -0.00001 1.56425 A7 1.73798 -0.00001 0.00000 0.00011 0.00011 1.73809 A8 2.19861 0.00001 0.00000 0.00023 0.00023 2.19884 A9 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A10 1.87531 -0.00001 0.00000 -0.00014 -0.00014 1.87517 A11 2.10168 -0.00001 0.00000 -0.00011 -0.00011 2.10157 A12 1.56413 0.00000 0.00000 0.00008 0.00008 1.56420 A13 1.73827 0.00000 0.00000 -0.00027 -0.00027 1.73800 A14 1.90332 -0.00001 0.00000 -0.00003 -0.00003 1.90329 A15 2.02625 0.00001 0.00000 0.00007 0.00007 2.02632 A16 2.35361 0.00000 0.00000 -0.00004 -0.00004 2.35357 A17 1.90328 0.00000 0.00000 0.00001 0.00001 1.90329 A18 2.02628 0.00001 0.00000 0.00004 0.00004 2.02632 A19 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A20 1.61854 0.00001 0.00000 -0.00001 -0.00001 1.61853 A21 1.74186 -0.00001 0.00000 0.00001 0.00001 1.74187 A22 1.70275 0.00000 0.00000 -0.00005 -0.00005 1.70269 A23 2.08909 -0.00001 0.00000 -0.00009 -0.00009 2.08899 A24 2.10262 0.00001 0.00000 0.00026 0.00026 2.10287 A25 2.02221 0.00000 0.00000 -0.00014 -0.00014 2.02206 A26 1.61852 -0.00001 0.00000 0.00012 0.00012 1.61863 A27 1.74201 0.00000 0.00000 -0.00011 -0.00011 1.74190 A28 1.70277 0.00000 0.00000 -0.00007 -0.00007 1.70270 A29 2.08901 0.00001 0.00000 0.00002 0.00002 2.08903 A30 2.10283 0.00000 0.00000 -0.00007 -0.00007 2.10276 A31 2.02202 -0.00001 0.00000 0.00007 0.00007 2.02209 A32 2.06156 -0.00001 0.00000 -0.00006 -0.00006 2.06149 A33 2.10802 -0.00002 0.00000 -0.00036 -0.00036 2.10766 A34 2.10104 0.00003 0.00000 0.00039 0.00039 2.10143 A35 2.06143 0.00001 0.00000 0.00011 0.00011 2.06154 A36 2.10778 0.00000 0.00000 0.00008 0.00008 2.10786 A37 2.10139 -0.00001 0.00000 -0.00019 -0.00019 2.10120 A38 1.98112 0.00001 0.00000 0.00015 0.00015 1.98127 A39 1.92415 0.00001 0.00000 -0.00003 -0.00003 1.92412 A40 1.87295 0.00001 0.00000 -0.00005 -0.00005 1.87290 A41 1.92037 -0.00001 0.00000 -0.00006 -0.00006 1.92031 A42 1.90519 -0.00001 0.00000 -0.00002 -0.00002 1.90518 A43 1.85511 0.00000 0.00000 0.00000 0.00000 1.85511 A44 1.98137 -0.00002 0.00000 -0.00015 -0.00015 1.98123 A45 1.87300 0.00000 0.00000 -0.00009 -0.00009 1.87291 A46 1.90501 0.00001 0.00000 0.00018 0.00018 1.90519 A47 1.92033 0.00000 0.00000 0.00000 0.00000 1.92033 A48 1.85516 -0.00001 0.00000 -0.00012 -0.00012 1.85504 A49 3.90170 -0.00002 0.00000 -0.00015 -0.00015 3.90155 A50 2.16545 0.00001 0.00000 0.00013 0.00013 2.16558 D1 -0.01626 0.00000 0.00000 0.00018 0.00018 -0.01608 D2 3.12311 0.00000 0.00000 0.00013 0.00013 3.12324 D3 0.01626 0.00000 0.00000 -0.00018 -0.00018 0.01607 D4 -3.12299 0.00000 0.00000 -0.00020 -0.00020 -3.12319 D5 0.00044 0.00000 0.00000 -0.00058 -0.00058 -0.00014 D6 2.63832 0.00000 0.00000 -0.00033 -0.00033 2.63800 D7 -1.79162 0.00000 0.00000 -0.00068 -0.00068 -1.79231 D8 -2.63789 0.00000 0.00000 -0.00025 -0.00025 -2.63814 D9 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D10 1.85323 0.00001 0.00000 -0.00035 -0.00035 1.85288 D11 1.79250 0.00000 0.00000 -0.00044 -0.00044 1.79207 D12 -1.85279 0.00001 0.00000 -0.00019 -0.00019 -1.85298 D13 0.00044 0.00001 0.00000 -0.00054 -0.00054 -0.00010 D14 -0.01000 0.00000 0.00000 0.00011 0.00011 -0.00989 D15 3.12862 0.00000 0.00000 0.00013 0.00013 3.12875 D16 -2.68195 0.00000 0.00000 0.00034 0.00034 -2.68161 D17 0.45667 0.00000 0.00000 0.00036 0.00036 0.45703 D18 1.93891 0.00001 0.00000 0.00033 0.00033 1.93924 D19 -1.20565 0.00001 0.00000 0.00035 0.00035 -1.20531 D20 -1.03660 0.00000 0.00000 0.00057 0.00057 -1.03603 D21 1.07113 0.00001 0.00000 0.00060 0.00060 1.07173 D22 3.13051 0.00001 0.00000 0.00063 0.00063 3.13113 D23 1.19500 0.00000 0.00000 0.00067 0.00067 1.19566 D24 -2.98046 0.00001 0.00000 0.00070 0.00070 -2.97976 D25 -0.92108 0.00000 0.00000 0.00073 0.00073 -0.92035 D26 -2.97944 0.00000 0.00000 0.00049 0.00049 -2.97895 D27 -0.87171 0.00001 0.00000 0.00052 0.00052 -0.87119 D28 1.18767 0.00000 0.00000 0.00054 0.00054 1.18821 D29 0.01001 -0.00001 0.00000 -0.00011 -0.00011 0.00989 D30 -3.12877 0.00000 0.00000 -0.00004 -0.00004 -3.12881 D31 2.68149 0.00000 0.00000 0.00024 0.00024 2.68173 D32 -0.45728 0.00000 0.00000 0.00031 0.00031 -0.45698 D33 -1.93936 0.00000 0.00000 0.00014 0.00014 -1.93922 D34 1.20505 0.00000 0.00000 0.00021 0.00021 1.20526 D35 1.03576 0.00000 0.00000 0.00047 0.00047 1.03623 D36 -1.07204 0.00000 0.00000 0.00056 0.00056 -1.07147 D37 -3.13156 0.00000 0.00000 0.00072 0.00072 -3.13084 D38 -1.19568 -0.00001 0.00000 0.00022 0.00022 -1.19546 D39 2.97971 0.00000 0.00000 0.00032 0.00032 2.98003 D40 0.92018 0.00000 0.00000 0.00047 0.00047 0.92066 D41 2.97878 0.00000 0.00000 0.00034 0.00034 2.97912 D42 0.87098 0.00000 0.00000 0.00044 0.00044 0.87142 D43 -1.18854 0.00001 0.00000 0.00060 0.00060 -1.18795 D44 -1.19628 0.00000 0.00000 -0.00009 -0.00009 -1.19637 D45 1.77628 0.00000 0.00000 -0.00027 -0.00027 1.77601 D46 0.59986 -0.00001 0.00000 -0.00010 -0.00010 0.59976 D47 -2.71077 -0.00001 0.00000 -0.00028 -0.00028 -2.71105 D48 -2.94901 0.00000 0.00000 -0.00007 -0.00007 -2.94908 D49 0.02354 0.00000 0.00000 -0.00024 -0.00024 0.02330 D50 1.15159 0.00000 0.00000 0.00011 0.00011 1.15169 D51 -1.01184 0.00000 0.00000 0.00010 0.00010 -1.01174 D52 -3.02505 0.00000 0.00000 0.00014 0.00014 -3.02491 D53 -0.57410 0.00000 0.00000 0.00013 0.00013 -0.57397 D54 -2.73753 0.00000 0.00000 0.00012 0.00012 -2.73740 D55 1.53245 0.00000 0.00000 0.00017 0.00017 1.53262 D56 2.95665 0.00000 0.00000 0.00001 0.00001 2.95666 D57 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D58 -1.21999 -0.00001 0.00000 0.00005 0.00005 -1.21994 D59 1.19659 0.00000 0.00000 -0.00020 -0.00020 1.19639 D60 -1.77586 0.00000 0.00000 -0.00018 -0.00018 -1.77604 D61 -0.59969 0.00000 0.00000 -0.00014 -0.00014 -0.59983 D62 2.71104 0.00000 0.00000 -0.00012 -0.00012 2.71091 D63 2.94938 -0.00001 0.00000 -0.00023 -0.00023 2.94915 D64 -0.02307 -0.00001 0.00000 -0.00021 -0.00021 -0.02328 D65 -1.15194 0.00000 0.00000 0.00008 0.00008 -1.15186 D66 3.02473 0.00000 0.00000 0.00001 0.00001 3.02474 D67 0.57380 -0.00001 0.00000 0.00015 0.00015 0.57395 D68 -1.53272 -0.00001 0.00000 0.00009 0.00009 -1.53263 D69 -2.95706 0.00000 0.00000 0.00021 0.00021 -2.95685 D70 1.21961 0.00000 0.00000 0.00014 0.00014 1.21975 D71 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D72 2.97312 0.00000 0.00000 0.00002 0.00002 2.97314 D73 -2.97323 0.00000 0.00000 0.00026 0.00026 -2.97297 D74 -0.00014 0.00000 0.00000 0.00027 0.00027 0.00014 D75 0.00018 0.00000 0.00000 -0.00016 -0.00016 0.00002 D76 2.08856 0.00000 0.00000 -0.00025 -0.00025 2.08831 D77 -2.16527 -0.00001 0.00000 -0.00029 -0.00029 -2.16556 D78 2.16567 0.00001 0.00000 -0.00014 -0.00014 2.16553 D79 -2.02914 0.00001 0.00000 -0.00023 -0.00023 -2.02937 D80 0.00022 0.00000 0.00000 -0.00027 -0.00027 -0.00005 D81 -2.08809 0.00000 0.00000 -0.00018 -0.00018 -2.08827 D82 0.00029 -0.00001 0.00000 -0.00027 -0.00027 0.00002 D83 2.02964 -0.00001 0.00000 -0.00031 -0.00031 2.02934 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-7.584071D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4882 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1703 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,10) 2.1705 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2205 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3944 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4896 -DE/DX = 0.0001 ! ! R14 R(10,23) 1.1022 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3944 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4897 -DE/DX = 0.0 ! ! R17 R(11,22) 1.1022 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3968 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0995 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0995 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5221 -DE/DX = 0.0 ! ! R22 R(16,18) 1.124 -DE/DX = 0.0 ! ! R23 R(16,19) 1.1262 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1262 -DE/DX = 0.0 ! ! R25 R(17,21) 1.124 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.9172 -DE/DX = 0.0 ! ! A2 A(3,2,4) 125.981 -DE/DX = 0.0 ! ! A3 A(3,2,8) 106.9866 -DE/DX = 0.0 ! ! A4 A(3,2,11) 107.429 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.4185 -DE/DX = 0.0 ! ! A6 A(4,2,11) 89.6257 -DE/DX = 0.0 ! ! A7 A(8,2,11) 99.579 -DE/DX = 0.0 ! ! A8 A(2,3,5) 125.9711 -DE/DX = 0.0 ! ! A9 A(2,3,6) 106.985 -DE/DX = 0.0 ! ! A10 A(2,3,10) 107.4475 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.4173 -DE/DX = 0.0 ! ! A12 A(5,3,10) 89.6178 -DE/DX = 0.0 ! ! A13 A(6,3,10) 99.5957 -DE/DX = 0.0 ! ! A14 A(1,6,3) 109.0522 -DE/DX = 0.0 ! ! A15 A(1,6,7) 116.0957 -DE/DX = 0.0 ! ! A16 A(3,6,7) 134.8519 -DE/DX = 0.0 ! ! A17 A(1,8,2) 109.0502 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.0973 -DE/DX = 0.0 ! ! A19 A(2,8,9) 134.8523 -DE/DX = 0.0 ! ! A20 A(3,10,12) 92.7353 -DE/DX = 0.0 ! ! A21 A(3,10,16) 99.8012 -DE/DX = 0.0 ! ! A22 A(3,10,23) 97.5603 -DE/DX = 0.0 ! ! A23 A(12,10,16) 119.6959 -DE/DX = 0.0 ! ! A24 A(12,10,23) 120.471 -DE/DX = 0.0 ! ! A25 A(16,10,23) 115.8638 -DE/DX = 0.0 ! ! A26 A(2,11,13) 92.7343 -DE/DX = 0.0 ! ! A27 A(2,11,17) 99.81 -DE/DX = 0.0 ! ! A28 A(2,11,22) 97.5617 -DE/DX = 0.0 ! ! A29 A(13,11,17) 119.6913 -DE/DX = 0.0 ! ! A30 A(13,11,22) 120.483 -DE/DX = 0.0 ! ! A31 A(17,11,22) 115.8532 -DE/DX = 0.0 ! ! A32 A(10,12,13) 118.1184 -DE/DX = 0.0 ! ! A33 A(10,12,14) 120.7808 -DE/DX = 0.0 ! ! A34 A(13,12,14) 120.3808 -DE/DX = 0.0 ! ! A35 A(11,13,12) 118.1113 -DE/DX = 0.0 ! ! A36 A(11,13,15) 120.7668 -DE/DX = 0.0 ! ! A37 A(12,13,15) 120.4008 -DE/DX = 0.0 ! ! A38 A(10,16,17) 113.5099 -DE/DX = 0.0 ! ! A39 A(10,16,18) 110.2457 -DE/DX = 0.0 ! ! A40 A(10,16,19) 107.3124 -DE/DX = 0.0 ! ! A41 A(17,16,18) 110.029 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.1594 -DE/DX = 0.0 ! ! A43 A(18,16,19) 106.29 -DE/DX = 0.0 ! ! A44 A(11,17,16) 113.5243 -DE/DX = 0.0 ! ! A45 A(11,17,20) 107.3152 -DE/DX = 0.0 ! ! A46 A(16,17,20) 109.1493 -DE/DX = 0.0 ! ! A47 A(16,17,21) 110.0267 -DE/DX = 0.0 ! ! A48 A(20,17,21) 106.2926 -DE/DX = 0.0 ! ! A49 L(11,17,21,16,-1) 223.551 -DE/DX = 0.0 ! ! A50 L(11,17,21,16,-2) 124.0711 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.9316 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 178.9409 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.9314 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -178.9341 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0251 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 151.1649 -DE/DX = 0.0 ! ! D7 D(4,2,3,10) -102.6525 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -151.14 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D10 D(8,2,3,10) 106.1824 -DE/DX = 0.0 ! ! D11 D(11,2,3,5) 102.7029 -DE/DX = 0.0 ! ! D12 D(11,2,3,6) -106.1573 -DE/DX = 0.0 ! ! D13 D(11,2,3,10) 0.0254 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -0.5729 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 179.2569 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -153.6643 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 26.1654 -DE/DX = 0.0 ! ! D18 D(11,2,8,1) 111.0914 -DE/DX = 0.0 ! ! D19 D(11,2,8,9) -69.0789 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) -59.3931 -DE/DX = 0.0 ! ! D21 D(3,2,11,17) 61.3712 -DE/DX = 0.0 ! ! D22 D(3,2,11,22) 179.3648 -DE/DX = 0.0 ! ! D23 D(4,2,11,13) 68.4682 -DE/DX = 0.0 ! ! D24 D(4,2,11,17) -170.7675 -DE/DX = 0.0 ! ! D25 D(4,2,11,22) -52.774 -DE/DX = 0.0 ! ! D26 D(8,2,11,13) -170.7093 -DE/DX = 0.0 ! ! D27 D(8,2,11,17) -49.9451 -DE/DX = 0.0 ! ! D28 D(8,2,11,22) 68.0485 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 0.5733 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -179.2652 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 153.6381 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -26.2004 -DE/DX = 0.0 ! ! D33 D(10,3,6,1) -111.1172 -DE/DX = 0.0 ! ! D34 D(10,3,6,7) 69.0443 -DE/DX = 0.0 ! ! D35 D(2,3,10,12) 59.3446 -DE/DX = 0.0 ! ! D36 D(2,3,10,16) -61.4232 -DE/DX = 0.0 ! ! D37 D(2,3,10,23) -179.4254 -DE/DX = 0.0 ! ! D38 D(5,3,10,12) -68.5073 -DE/DX = 0.0 ! ! D39 D(5,3,10,16) 170.7249 -DE/DX = 0.0 ! ! D40 D(5,3,10,23) 52.7227 -DE/DX = 0.0 ! ! D41 D(6,3,10,12) 170.6714 -DE/DX = 0.0 ! ! D42 D(6,3,10,16) 49.9036 -DE/DX = 0.0 ! ! D43 D(6,3,10,23) -68.0986 -DE/DX = 0.0 ! ! D44 D(3,10,12,13) -68.5417 -DE/DX = 0.0 ! ! D45 D(3,10,12,14) 101.7733 -DE/DX = 0.0 ! ! D46 D(16,10,12,13) 34.3693 -DE/DX = 0.0 ! ! D47 D(16,10,12,14) -155.3157 -DE/DX = 0.0 ! ! D48 D(23,10,12,13) -168.966 -DE/DX = 0.0 ! ! D49 D(23,10,12,14) 1.349 -DE/DX = 0.0 ! ! D50 D(3,10,16,17) 65.981 -DE/DX = 0.0 ! ! D51 D(3,10,16,18) -57.9742 -DE/DX = 0.0 ! ! D52 D(3,10,16,19) -173.3227 -DE/DX = 0.0 ! ! D53 D(12,10,16,17) -32.8935 -DE/DX = 0.0 ! ! D54 D(12,10,16,18) -156.8486 -DE/DX = 0.0 ! ! D55 D(12,10,16,19) 87.8029 -DE/DX = 0.0 ! ! D56 D(23,10,16,17) 169.4035 -DE/DX = 0.0 ! ! D57 D(23,10,16,18) 45.4483 -DE/DX = 0.0 ! ! D58 D(23,10,16,19) -69.9002 -DE/DX = 0.0 ! ! D59 D(2,11,13,12) 68.5598 -DE/DX = 0.0 ! ! D60 D(2,11,13,15) -101.7491 -DE/DX = 0.0 ! ! D61 D(17,11,13,12) -34.36 -DE/DX = 0.0 ! ! D62 D(17,11,13,15) 155.3311 -DE/DX = 0.0 ! ! D63 D(22,11,13,12) 168.9871 -DE/DX = 0.0 ! ! D64 D(22,11,13,15) -1.3219 -DE/DX = 0.0 ! ! D65 D(2,11,17,16) -66.0013 -DE/DX = 0.0 ! ! D66 D(2,11,17,20) 173.3043 -DE/DX = 0.0 ! ! D67 D(13,11,17,16) 32.8761 -DE/DX = 0.0 ! ! D68 D(13,11,17,20) -87.8184 -DE/DX = 0.0 ! ! D69 D(22,11,17,16) -169.427 -DE/DX = 0.0 ! ! D70 D(22,11,17,20) 69.8785 -DE/DX = 0.0 ! ! D71 D(10,12,13,11) 0.0015 -DE/DX = 0.0 ! ! D72 D(10,12,13,15) 170.3473 -DE/DX = 0.0 ! ! D73 D(14,12,13,11) -170.3538 -DE/DX = 0.0 ! ! D74 D(14,12,13,15) -0.008 -DE/DX = 0.0 ! ! D75 D(10,16,17,11) 0.0105 -DE/DX = 0.0 ! ! D76 D(10,16,17,20) 119.6659 -DE/DX = 0.0 ! ! D77 D(10,16,17,21) -124.0606 -DE/DX = 0.0 ! ! D78 D(18,16,17,11) 124.0835 -DE/DX = 0.0 ! ! D79 D(18,16,17,20) -116.2612 -DE/DX = 0.0 ! ! D80 D(18,16,17,21) 0.0124 -DE/DX = 0.0 ! ! D81 D(19,16,17,11) -119.6389 -DE/DX = 0.0 ! ! D82 D(19,16,17,20) 0.0164 -DE/DX = 0.0 ! ! D83 D(19,16,17,21) 116.2899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.938731 0.156383 -0.084453 2 6 0 0.284378 2.394274 -0.451669 3 6 0 -0.885467 1.606939 -0.457858 4 1 0 0.429663 3.332333 -0.992663 5 1 0 -1.805011 1.828144 -1.004848 6 6 0 -0.462318 0.197854 -0.234104 7 8 0 -1.042184 -0.873533 -0.159336 8 6 0 1.428865 1.470657 -0.224091 9 8 0 2.639163 1.604098 -0.139978 10 6 0 -1.926341 1.973264 1.411175 11 6 0 0.323117 3.486241 1.423526 12 6 0 -2.050660 3.337668 1.151796 13 6 0 -0.891698 4.117238 1.158166 14 1 0 -3.001687 3.758135 0.794505 15 1 0 -0.919536 5.158400 0.805902 16 6 0 -0.894518 1.496104 2.373799 17 6 0 0.368534 2.345538 2.380609 18 1 0 -0.635242 0.422403 2.165571 19 1 0 -1.358692 1.515757 3.399682 20 1 0 0.517758 2.777385 3.409950 21 1 0 1.266616 1.701535 2.175608 22 1 0 1.275710 4.016936 1.262687 23 1 0 -2.775829 1.292090 1.240007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360335 0.000000 3 C 2.360348 1.410131 0.000000 4 H 3.342253 1.092583 2.234406 0.000000 5 H 3.342159 2.234291 1.092561 2.693790 0.000000 6 C 1.409629 2.330054 1.488167 3.346043 2.248269 7 O 2.233911 3.538896 2.503281 4.533219 2.931868 8 C 1.409626 1.488191 2.330097 2.248321 3.345943 9 O 2.233927 2.503307 3.538937 2.931853 4.533087 10 C 3.707640 2.921423 2.170460 3.629912 2.423417 11 C 3.706876 2.170310 2.920968 2.423429 3.629768 12 C 4.537107 2.985547 2.635163 3.278831 2.643884 13 C 4.536843 2.635020 2.985494 2.643508 3.279135 14 H 5.410368 3.769786 3.267177 3.892228 2.897339 15 H 5.409811 3.266693 3.769764 2.896496 3.892748 16 C 3.346439 3.190576 2.833840 4.056878 3.514897 17 C 3.345752 2.833947 3.189819 3.515177 4.056269 18 H 2.758762 3.403516 2.889311 4.424496 3.660058 19 H 4.389219 4.278361 3.887528 5.078470 4.438094 20 H 4.388362 3.887588 4.277724 4.438325 5.078066 21 H 2.757332 2.889163 3.402286 3.660319 4.423372 22 H 4.102708 2.560232 3.665931 2.504213 4.407195 23 H 4.103898 3.666258 2.560341 4.407107 2.503841 6 7 8 9 10 6 C 0.000000 7 O 1.220534 0.000000 8 C 2.279628 3.406685 0.000000 9 O 3.406695 4.437493 1.220533 0.000000 10 C 2.828849 3.369346 3.766180 4.835927 0.000000 11 C 3.765386 4.834989 2.828409 3.369136 2.710961 12 C 3.781796 4.524412 4.181613 5.164144 1.394393 13 C 4.181430 5.163938 3.781539 4.524161 2.393977 14 H 4.492442 5.118771 5.089193 6.110019 2.173112 15 H 5.088976 6.109905 4.491694 5.117821 3.394864 16 C 2.945065 3.471852 3.485368 4.337931 1.489626 17 C 3.484191 4.336342 2.945196 3.472586 2.518897 18 H 2.416353 2.692628 3.327140 4.175367 2.154349 19 H 3.967966 4.298313 4.572116 5.340398 2.117947 20 H 4.570958 5.338766 3.967859 4.298715 3.258118 21 H 3.325204 4.172948 2.416234 2.693570 3.294414 22 H 4.454943 5.595665 2.952541 3.106165 3.801549 23 H 2.953420 3.107026 4.455887 5.596772 1.102238 11 12 13 14 15 11 C 0.000000 12 C 2.393893 0.000000 13 C 1.394399 1.396768 0.000000 14 H 3.394689 1.099501 2.171004 0.000000 15 H 2.172961 2.171209 1.099492 2.509228 0.000000 16 C 2.519186 2.494256 2.889310 3.471471 3.983884 17 C 1.489723 2.889084 2.494288 3.983660 3.471458 18 H 3.294873 3.395574 3.838287 4.313583 4.935503 19 H 3.258294 2.975092 3.465571 3.809808 4.493261 20 H 2.118075 3.465537 2.975282 4.493208 3.810001 21 H 2.154296 3.837895 3.395457 4.935125 4.313382 22 H 1.102243 3.396828 2.172244 4.310719 2.516087 23 H 3.801506 2.172106 3.396780 2.516121 4.310757 16 17 18 19 20 16 C 0.000000 17 C 1.522132 0.000000 18 H 1.124019 2.179967 0.000000 19 H 1.126179 2.170336 1.800509 0.000000 20 H 2.170210 1.126189 2.902383 2.261166 0.000000 21 H 2.179904 1.123973 2.292017 2.902604 1.800511 22 H 3.507001 2.205966 4.169845 4.214584 2.592627 23 H 2.206000 3.506815 2.489003 2.592779 4.214554 21 22 23 21 H 0.000000 22 H 2.488893 0.000000 23 H 4.169455 4.882650 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 8 0 -2.077164 0.000585 0.274083 2 6 0 -0.292372 -0.705333 -1.099736 3 6 0 -0.291859 0.704799 -1.099966 4 1 0 0.065858 -1.347506 -1.907834 5 1 0 0.066522 1.346283 -1.908515 6 6 0 -1.424676 1.140076 -0.238628 7 8 0 -1.885160 2.219226 0.097666 8 6 0 -1.425508 -1.139552 -0.238245 9 8 0 -1.886835 -2.218267 0.098289 10 6 0 1.371310 1.355167 0.133639 11 6 0 1.369832 -1.355794 0.134858 12 6 0 2.306949 0.697166 -0.663824 13 6 0 2.306232 -0.699602 -0.663212 14 1 0 2.915836 1.252603 -1.391594 15 1 0 2.914318 -1.256625 -1.390425 16 6 0 0.966401 0.761720 1.438574 17 6 0 0.965446 -0.760411 1.439184 18 1 0 -0.044076 1.147448 1.744464 19 1 0 1.693822 1.131185 2.214869 20 1 0 1.692233 -1.129980 2.216038 21 1 0 -0.045553 -1.144569 1.745157 22 1 0 1.210584 -2.441627 0.032163 23 1 0 1.213190 2.441022 0.029504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200969 0.8808593 0.6754199 ********************************************************************** 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 -- -1.55557 -1.45668 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19011 -1.18111 -0.97165 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46966 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09314 0.10607 0.11565 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205229 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829370 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677291 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263264 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677301 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080658 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080760 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149009 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148962 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859917 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151502 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151523 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892483 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897093 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897093 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892511 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861885 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861905 Mulliken atomic charges: 1 1 O -0.264536 2 C -0.205148 3 C -0.205229 4 H 0.170630 5 H 0.170617 6 C 0.322709 7 O -0.263264 8 C 0.322699 9 O -0.263254 10 C -0.080658 11 C -0.080760 12 C -0.149009 13 C -0.148962 14 H 0.140076 15 H 0.140083 16 C -0.151502 17 C -0.151523 18 H 0.107517 19 H 0.102907 20 H 0.102907 21 H 0.107489 22 H 0.138115 23 H 0.138095 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264536 2 C -0.034518 3 C -0.034611 6 C 0.322709 7 O -0.263264 8 C 0.322699 9 O -0.263254 10 C 0.057436 11 C 0.057355 12 C -0.008933 13 C -0.008879 16 C 0.058922 17 C 0.058873 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2727 Y= -0.0020 Z= -1.7788 Tot= 5.5646 N-N= 4.705612066142D+02 E-N=-8.432737241237D+02 KE=-4.715055002780D+01 1|1|UNPC-CHWS-267|FTS|RAM1|ZDO|C10H10O3|CMA209|05-Feb-2013|0||# opt=(c alcfc,ts,maxcycle=1000,noeigen) freq am1 geom=connectivity||exo_prdt_t s||0,1|O,0.9387307726,0.1563832814,-0.0844530863|C,0.28437757,2.394274 0488,-0.4516690191|C,-0.8854669744,1.6069393228,-0.45785795|H,0.429663 0211,3.3323334476,-0.9926628929|H,-1.8050107733,1.8281437349,-1.004848 2807|C,-0.4623182407,0.1978539539,-0.2341035256|O,-1.0421838332,-0.873 5327285,-0.1593359983|C,1.4288654035,1.470657275,-0.2240907576|O,2.639 1631215,1.6040977694,-0.1399783245|C,-1.9263407397,1.9732643405,1.4111 747429|C,0.3231168568,3.4862407045,1.42352573|C,-2.0506596557,3.337668 4328,1.1517961516|C,-0.8916979627,4.1172384157,1.1581662791|H,-3.00168 71699,3.7581351362,0.7945051788|H,-0.9195355328,5.1583997611,0.8059020 732|C,-0.8945182469,1.4961042887,2.3737988974|C,0.3685344413,2.3455381 345,2.3806093214|H,-0.6352420966,0.4224028389,2.1655710999|H,-1.358691 9615,1.5157573751,3.3996821587|H,0.5177579464,2.777384695,3.4099498944 |H,1.2666157745,1.7015348471,2.1756082687|H,1.2757101743,4.0169359434, 1.2626873298|H,-2.7758293547,1.2920895408,1.2400074593||Version=EM64W- G09RevC.01|State=1-A|HF=-0.0504198|RMSD=6.276e-009|RMSF=2.406e-005|Dip ole=-1.2070769,1.790506,0.3606078|PG=C01 [X(C10H10O3)]||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:07:32 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,6=1000,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,6=1000,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\Exo_TS_2.chk ----------- exo_prdt_ts ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.9387307726,0.1563832814,-0.0844530863 C,0,0.28437757,2.3942740488,-0.4516690191 C,0,-0.8854669744,1.6069393228,-0.45785795 H,0,0.4296630211,3.3323334476,-0.9926628929 H,0,-1.8050107733,1.8281437349,-1.0048482807 C,0,-0.4623182407,0.1978539539,-0.2341035256 O,0,-1.0421838332,-0.8735327285,-0.1593359983 C,0,1.4288654035,1.470657275,-0.2240907576 O,0,2.6391631215,1.6040977694,-0.1399783245 C,0,-1.9263407397,1.9732643405,1.4111747429 C,0,0.3231168568,3.4862407045,1.42352573 C,0,-2.0506596557,3.3376684328,1.1517961516 C,0,-0.8916979627,4.1172384157,1.1581662791 H,0,-3.0016871699,3.7581351362,0.7945051788 H,0,-0.9195355328,5.1583997611,0.8059020732 C,0,-0.8945182469,1.4961042887,2.3737988974 C,0,0.3685344413,2.3455381345,2.3806093214 H,0,-0.6352420966,0.4224028389,2.1655710999 H,0,-1.3586919615,1.5157573751,3.3996821587 H,0,0.5177579464,2.777384695,3.4099498944 H,0,1.2666157745,1.7015348471,2.1756082687 H,0,1.2757101743,4.0169359434,1.2626873298 H,0,-2.7758293547,1.2920895408,1.2400074593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0926 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4882 calculate D2E/DX2 analytically ! ! R6 R(2,11) 2.1703 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4882 calculate D2E/DX2 analytically ! ! R9 R(3,10) 2.1705 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2205 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.4896 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.1022 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.3944 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.4897 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.1022 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3968 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5221 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.124 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.1262 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1262 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.124 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.9172 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 125.981 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 106.9866 calculate D2E/DX2 analytically ! ! A4 A(3,2,11) 107.429 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 120.4185 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 89.6257 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 99.579 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 125.9711 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 106.985 calculate D2E/DX2 analytically ! ! A10 A(2,3,10) 107.4475 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 120.4173 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 89.6178 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 99.5957 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 109.0522 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 116.0957 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 134.8519 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 109.0502 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 116.0973 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 134.8523 calculate D2E/DX2 analytically ! ! A20 A(3,10,12) 92.7353 calculate D2E/DX2 analytically ! ! A21 A(3,10,16) 99.8012 calculate D2E/DX2 analytically ! ! A22 A(3,10,23) 97.5603 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 119.6959 calculate D2E/DX2 analytically ! ! A24 A(12,10,23) 120.471 calculate D2E/DX2 analytically ! ! A25 A(16,10,23) 115.8638 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 92.7343 calculate D2E/DX2 analytically ! ! A27 A(2,11,17) 99.81 calculate D2E/DX2 analytically ! ! A28 A(2,11,22) 97.5617 calculate D2E/DX2 analytically ! ! A29 A(13,11,17) 119.6913 calculate D2E/DX2 analytically ! ! A30 A(13,11,22) 120.483 calculate D2E/DX2 analytically ! ! A31 A(17,11,22) 115.8532 calculate D2E/DX2 analytically ! ! A32 A(10,12,13) 118.1184 calculate D2E/DX2 analytically ! ! A33 A(10,12,14) 120.7808 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 120.3808 calculate D2E/DX2 analytically ! ! A35 A(11,13,12) 118.1113 calculate D2E/DX2 analytically ! ! A36 A(11,13,15) 120.7668 calculate D2E/DX2 analytically ! ! A37 A(12,13,15) 120.4008 calculate D2E/DX2 analytically ! ! A38 A(10,16,17) 113.5099 calculate D2E/DX2 analytically ! ! A39 A(10,16,18) 110.2457 calculate D2E/DX2 analytically ! ! A40 A(10,16,19) 107.3124 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 110.029 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 109.1594 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 106.29 calculate D2E/DX2 analytically ! ! A44 A(11,17,16) 113.5243 calculate D2E/DX2 analytically ! ! A45 A(11,17,20) 107.3152 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 109.1493 calculate D2E/DX2 analytically ! ! A47 A(16,17,21) 110.0267 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 106.2926 calculate D2E/DX2 analytically ! ! A49 L(11,17,21,16,-1) 223.551 calculate D2E/DX2 analytically ! ! A50 L(11,17,21,16,-2) 124.0711 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -0.9316 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 178.9409 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.9314 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -178.9341 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) 0.0251 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 151.1649 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,10) -102.6525 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -151.14 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,10) 106.1824 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,5) 102.7029 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,6) -106.1573 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,10) 0.0254 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -0.5729 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 179.2569 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -153.6643 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 26.1654 calculate D2E/DX2 analytically ! ! D18 D(11,2,8,1) 111.0914 calculate D2E/DX2 analytically ! ! D19 D(11,2,8,9) -69.0789 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,13) -59.3931 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,17) 61.3712 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,22) 179.3648 calculate D2E/DX2 analytically ! ! D23 D(4,2,11,13) 68.4682 calculate D2E/DX2 analytically ! ! D24 D(4,2,11,17) -170.7675 calculate D2E/DX2 analytically ! ! D25 D(4,2,11,22) -52.774 calculate D2E/DX2 analytically ! ! D26 D(8,2,11,13) -170.7093 calculate D2E/DX2 analytically ! ! D27 D(8,2,11,17) -49.9451 calculate D2E/DX2 analytically ! ! D28 D(8,2,11,22) 68.0485 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 0.5733 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -179.2652 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 153.6381 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -26.2004 calculate D2E/DX2 analytically ! ! D33 D(10,3,6,1) -111.1172 calculate D2E/DX2 analytically ! ! D34 D(10,3,6,7) 69.0443 calculate D2E/DX2 analytically ! ! D35 D(2,3,10,12) 59.3446 calculate D2E/DX2 analytically ! ! D36 D(2,3,10,16) -61.4232 calculate D2E/DX2 analytically ! ! D37 D(2,3,10,23) -179.4254 calculate D2E/DX2 analytically ! ! D38 D(5,3,10,12) -68.5073 calculate D2E/DX2 analytically ! ! D39 D(5,3,10,16) 170.7249 calculate D2E/DX2 analytically ! ! D40 D(5,3,10,23) 52.7227 calculate D2E/DX2 analytically ! ! D41 D(6,3,10,12) 170.6714 calculate D2E/DX2 analytically ! ! D42 D(6,3,10,16) 49.9036 calculate D2E/DX2 analytically ! ! D43 D(6,3,10,23) -68.0986 calculate D2E/DX2 analytically ! ! D44 D(3,10,12,13) -68.5417 calculate D2E/DX2 analytically ! ! D45 D(3,10,12,14) 101.7733 calculate D2E/DX2 analytically ! ! D46 D(16,10,12,13) 34.3693 calculate D2E/DX2 analytically ! ! D47 D(16,10,12,14) -155.3157 calculate D2E/DX2 analytically ! ! D48 D(23,10,12,13) -168.966 calculate D2E/DX2 analytically ! ! D49 D(23,10,12,14) 1.349 calculate D2E/DX2 analytically ! ! D50 D(3,10,16,17) 65.981 calculate D2E/DX2 analytically ! ! D51 D(3,10,16,18) -57.9742 calculate D2E/DX2 analytically ! ! D52 D(3,10,16,19) -173.3227 calculate D2E/DX2 analytically ! ! D53 D(12,10,16,17) -32.8935 calculate D2E/DX2 analytically ! ! D54 D(12,10,16,18) -156.8486 calculate D2E/DX2 analytically ! ! D55 D(12,10,16,19) 87.8029 calculate D2E/DX2 analytically ! ! D56 D(23,10,16,17) 169.4035 calculate D2E/DX2 analytically ! ! D57 D(23,10,16,18) 45.4483 calculate D2E/DX2 analytically ! ! D58 D(23,10,16,19) -69.9002 calculate D2E/DX2 analytically ! ! D59 D(2,11,13,12) 68.5598 calculate D2E/DX2 analytically ! ! D60 D(2,11,13,15) -101.7491 calculate D2E/DX2 analytically ! ! D61 D(17,11,13,12) -34.36 calculate D2E/DX2 analytically ! ! D62 D(17,11,13,15) 155.3311 calculate D2E/DX2 analytically ! ! D63 D(22,11,13,12) 168.9871 calculate D2E/DX2 analytically ! ! D64 D(22,11,13,15) -1.3219 calculate D2E/DX2 analytically ! ! D65 D(2,11,17,16) -66.0013 calculate D2E/DX2 analytically ! ! D66 D(2,11,17,20) 173.3043 calculate D2E/DX2 analytically ! ! D67 D(13,11,17,16) 32.8761 calculate D2E/DX2 analytically ! ! D68 D(13,11,17,20) -87.8184 calculate D2E/DX2 analytically ! ! D69 D(22,11,17,16) -169.427 calculate D2E/DX2 analytically ! ! D70 D(22,11,17,20) 69.8785 calculate D2E/DX2 analytically ! ! D71 D(10,12,13,11) 0.0015 calculate D2E/DX2 analytically ! ! D72 D(10,12,13,15) 170.3473 calculate D2E/DX2 analytically ! ! D73 D(14,12,13,11) -170.3538 calculate D2E/DX2 analytically ! ! D74 D(14,12,13,15) -0.008 calculate D2E/DX2 analytically ! ! D75 D(10,16,17,11) 0.0105 calculate D2E/DX2 analytically ! ! D76 D(10,16,17,20) 119.6659 calculate D2E/DX2 analytically ! ! D77 D(10,16,17,21) -124.0606 calculate D2E/DX2 analytically ! ! D78 D(18,16,17,11) 124.0835 calculate D2E/DX2 analytically ! ! D79 D(18,16,17,20) -116.2612 calculate D2E/DX2 analytically ! ! D80 D(18,16,17,21) 0.0124 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,11) -119.6389 calculate D2E/DX2 analytically ! ! D82 D(19,16,17,20) 0.0164 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,21) 116.2899 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.938731 0.156383 -0.084453 2 6 0 0.284378 2.394274 -0.451669 3 6 0 -0.885467 1.606939 -0.457858 4 1 0 0.429663 3.332333 -0.992663 5 1 0 -1.805011 1.828144 -1.004848 6 6 0 -0.462318 0.197854 -0.234104 7 8 0 -1.042184 -0.873533 -0.159336 8 6 0 1.428865 1.470657 -0.224091 9 8 0 2.639163 1.604098 -0.139978 10 6 0 -1.926341 1.973264 1.411175 11 6 0 0.323117 3.486241 1.423526 12 6 0 -2.050660 3.337668 1.151796 13 6 0 -0.891698 4.117238 1.158166 14 1 0 -3.001687 3.758135 0.794505 15 1 0 -0.919536 5.158400 0.805902 16 6 0 -0.894518 1.496104 2.373799 17 6 0 0.368534 2.345538 2.380609 18 1 0 -0.635242 0.422403 2.165571 19 1 0 -1.358692 1.515757 3.399682 20 1 0 0.517758 2.777385 3.409950 21 1 0 1.266616 1.701535 2.175608 22 1 0 1.275710 4.016936 1.262687 23 1 0 -2.775829 1.292090 1.240007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360335 0.000000 3 C 2.360348 1.410131 0.000000 4 H 3.342253 1.092583 2.234406 0.000000 5 H 3.342159 2.234291 1.092561 2.693790 0.000000 6 C 1.409629 2.330054 1.488167 3.346043 2.248269 7 O 2.233911 3.538896 2.503281 4.533219 2.931868 8 C 1.409626 1.488191 2.330097 2.248321 3.345943 9 O 2.233927 2.503307 3.538937 2.931853 4.533087 10 C 3.707640 2.921423 2.170460 3.629912 2.423417 11 C 3.706876 2.170310 2.920968 2.423429 3.629768 12 C 4.537107 2.985547 2.635163 3.278831 2.643884 13 C 4.536843 2.635020 2.985494 2.643508 3.279135 14 H 5.410368 3.769786 3.267177 3.892228 2.897339 15 H 5.409811 3.266693 3.769764 2.896496 3.892748 16 C 3.346439 3.190576 2.833840 4.056878 3.514897 17 C 3.345752 2.833947 3.189819 3.515177 4.056269 18 H 2.758762 3.403516 2.889311 4.424496 3.660058 19 H 4.389219 4.278361 3.887528 5.078470 4.438094 20 H 4.388362 3.887588 4.277724 4.438325 5.078066 21 H 2.757332 2.889163 3.402286 3.660319 4.423372 22 H 4.102708 2.560232 3.665931 2.504213 4.407195 23 H 4.103898 3.666258 2.560341 4.407107 2.503841 6 7 8 9 10 6 C 0.000000 7 O 1.220534 0.000000 8 C 2.279628 3.406685 0.000000 9 O 3.406695 4.437493 1.220533 0.000000 10 C 2.828849 3.369346 3.766180 4.835927 0.000000 11 C 3.765386 4.834989 2.828409 3.369136 2.710961 12 C 3.781796 4.524412 4.181613 5.164144 1.394393 13 C 4.181430 5.163938 3.781539 4.524161 2.393977 14 H 4.492442 5.118771 5.089193 6.110019 2.173112 15 H 5.088976 6.109905 4.491694 5.117821 3.394864 16 C 2.945065 3.471852 3.485368 4.337931 1.489626 17 C 3.484191 4.336342 2.945196 3.472586 2.518897 18 H 2.416353 2.692628 3.327140 4.175367 2.154349 19 H 3.967966 4.298313 4.572116 5.340398 2.117947 20 H 4.570958 5.338766 3.967859 4.298715 3.258118 21 H 3.325204 4.172948 2.416234 2.693570 3.294414 22 H 4.454943 5.595665 2.952541 3.106165 3.801549 23 H 2.953420 3.107026 4.455887 5.596772 1.102238 11 12 13 14 15 11 C 0.000000 12 C 2.393893 0.000000 13 C 1.394399 1.396768 0.000000 14 H 3.394689 1.099501 2.171004 0.000000 15 H 2.172961 2.171209 1.099492 2.509228 0.000000 16 C 2.519186 2.494256 2.889310 3.471471 3.983884 17 C 1.489723 2.889084 2.494288 3.983660 3.471458 18 H 3.294873 3.395574 3.838287 4.313583 4.935503 19 H 3.258294 2.975092 3.465571 3.809808 4.493261 20 H 2.118075 3.465537 2.975282 4.493208 3.810001 21 H 2.154296 3.837895 3.395457 4.935125 4.313382 22 H 1.102243 3.396828 2.172244 4.310719 2.516087 23 H 3.801506 2.172106 3.396780 2.516121 4.310757 16 17 18 19 20 16 C 0.000000 17 C 1.522132 0.000000 18 H 1.124019 2.179967 0.000000 19 H 1.126179 2.170336 1.800509 0.000000 20 H 2.170210 1.126189 2.902383 2.261166 0.000000 21 H 2.179904 1.123973 2.292017 2.902604 1.800511 22 H 3.507001 2.205966 4.169845 4.214584 2.592627 23 H 2.206000 3.506815 2.489003 2.592779 4.214554 21 22 23 21 H 0.000000 22 H 2.488893 0.000000 23 H 4.169455 4.882650 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 8 0 -2.077164 0.000585 0.274083 2 6 0 -0.292372 -0.705333 -1.099736 3 6 0 -0.291859 0.704799 -1.099966 4 1 0 0.065858 -1.347506 -1.907834 5 1 0 0.066522 1.346283 -1.908515 6 6 0 -1.424676 1.140076 -0.238628 7 8 0 -1.885160 2.219226 0.097666 8 6 0 -1.425508 -1.139552 -0.238245 9 8 0 -1.886835 -2.218267 0.098289 10 6 0 1.371310 1.355167 0.133639 11 6 0 1.369832 -1.355794 0.134858 12 6 0 2.306949 0.697166 -0.663824 13 6 0 2.306232 -0.699602 -0.663212 14 1 0 2.915836 1.252603 -1.391594 15 1 0 2.914318 -1.256625 -1.390425 16 6 0 0.966401 0.761720 1.438574 17 6 0 0.965446 -0.760411 1.439184 18 1 0 -0.044076 1.147448 1.744464 19 1 0 1.693822 1.131185 2.214869 20 1 0 1.692233 -1.129980 2.216038 21 1 0 -0.045553 -1.144569 1.745157 22 1 0 1.210584 -2.441627 0.032163 23 1 0 1.213190 2.441022 0.029504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200969 0.8808593 0.6754199 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 470.5612066142 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 checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\Exo_TS_2.chk 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) = -0.504197885006E-01 A.U. after 2 cycles Convg = 0.1229D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.47D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.48D-09 Max=9.56D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.55557 -1.45668 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19011 -1.18111 -0.97165 -0.89236 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58330 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54275 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48018 -0.46966 -0.45538 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06703 0.09314 0.10607 0.11565 0.11889 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.264536 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205148 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205229 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.829370 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829383 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677291 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263264 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.677301 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263254 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080658 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.080760 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149009 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.148962 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859924 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859917 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.151502 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151523 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892483 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897093 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.897093 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892511 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861885 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861905 Mulliken atomic charges: 1 1 O -0.264536 2 C -0.205148 3 C -0.205229 4 H 0.170630 5 H 0.170617 6 C 0.322709 7 O -0.263264 8 C 0.322699 9 O -0.263254 10 C -0.080658 11 C -0.080760 12 C -0.149009 13 C -0.148962 14 H 0.140076 15 H 0.140083 16 C -0.151502 17 C -0.151523 18 H 0.107517 19 H 0.102907 20 H 0.102907 21 H 0.107489 22 H 0.138115 23 H 0.138095 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.264536 2 C -0.034518 3 C -0.034611 6 C 0.322709 7 O -0.263264 8 C 0.322699 9 O -0.263254 10 C 0.057436 11 C 0.057355 12 C -0.008933 13 C -0.008879 16 C 0.058922 17 C 0.058873 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.819595 2 C -0.136042 3 C -0.136187 4 H 0.094473 5 H 0.094440 6 C 1.154995 7 O -0.718139 8 C 1.155016 9 O -0.718177 10 C -0.119241 11 C -0.119512 12 C -0.157208 13 C -0.156990 14 H 0.140654 15 H 0.140658 16 C -0.063201 17 C -0.063209 18 H 0.057141 19 H 0.058154 20 H 0.058146 21 H 0.057100 22 H 0.098372 23 H 0.098332 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.819595 2 C -0.041569 3 C -0.041746 4 H 0.000000 5 H 0.000000 6 C 1.154995 7 O -0.718139 8 C 1.155016 9 O -0.718177 10 C -0.020909 11 C -0.021140 12 C -0.016554 13 C -0.016331 14 H 0.000000 15 H 0.000000 16 C 0.052095 17 C 0.052037 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2727 Y= -0.0020 Z= -1.7788 Tot= 5.5646 N-N= 4.705612066142D+02 E-N=-8.432737241159D+02 KE=-4.715055002854D+01 Exact polarizability: 112.814 0.009 122.736 -7.067 -0.003 70.264 Approx polarizability: 87.617 0.013 117.864 -8.105 -0.007 51.677 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2953 -2.4172 -2.0775 -0.4799 -0.0047 0.4370 Low frequencies --- 1.3050 60.7997 123.8552 ****** 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 -- -812.2953 60.7996 123.8552 Red. masses -- 7.0436 4.4899 7.1628 Frc consts -- 2.7383 0.0098 0.0647 IR Inten -- 96.8383 0.5531 0.0414 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 2 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 3 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 4 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 5 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 6 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 7 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 8 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 9 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 10 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 11 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 12 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 13 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 14 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 15 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 16 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 17 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 18 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 19 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 20 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 21 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 22 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 23 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 4 5 6 A A A Frequencies -- 139.2086 167.4718 218.9202 Red. masses -- 8.3670 14.3935 4.4390 Frc consts -- 0.0955 0.2378 0.1253 IR Inten -- 4.1522 0.3649 0.2172 Atom AN X Y Z X Y Z X Y Z 1 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 4 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 5 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 6 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 7 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 8 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 11 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 12 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 13 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 14 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 15 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 16 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 17 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 18 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 19 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 20 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 21 1 -0.24 -0.01 -0.05 -0.10 0.00 0.01 0.22 -0.20 0.16 22 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 23 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 7 8 9 A A A Frequencies -- 234.7443 257.7719 359.4171 Red. masses -- 3.8326 1.9100 3.0032 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3459 0.1313 2.8099 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 2 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 3 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 4 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 5 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 6 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.06 7 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 8 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 9 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 10 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 11 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 12 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 13 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 14 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 15 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 16 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 17 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 18 1 -0.15 0.01 -0.27 0.27 0.11 0.28 -0.20 0.00 -0.24 19 1 -0.23 -0.01 -0.05 0.40 -0.21 -0.14 -0.33 -0.01 0.12 20 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 -0.33 0.01 0.12 21 1 -0.15 -0.01 -0.26 -0.27 0.11 -0.29 -0.20 0.00 -0.24 22 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 23 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 10 11 12 A A A Frequencies -- 390.6335 446.5967 500.8422 Red. masses -- 11.0345 7.0437 2.1243 Frc consts -- 0.9921 0.8277 0.3140 IR Inten -- 19.5837 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 2 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 3 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 4 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 5 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 6 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 7 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 8 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 9 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 10 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 11 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 12 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 13 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 14 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 15 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 16 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 17 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 18 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 19 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 20 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 21 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 22 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 23 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 14 15 A A A Frequencies -- 554.9333 581.9323 601.5261 Red. masses -- 6.2293 5.5740 5.5635 Frc consts -- 1.1302 1.1122 1.1861 IR Inten -- 17.4654 0.4703 1.3409 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 2 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 3 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 4 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 5 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 6 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 7 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 8 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 9 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 10 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 11 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.04 -0.31 -0.04 12 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 13 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 14 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 15 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 16 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 17 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 18 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 19 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 20 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 21 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 22 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 23 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 16 17 18 A A A Frequencies -- 674.2411 698.1118 734.5387 Red. masses -- 6.7828 12.1767 6.0665 Frc consts -- 1.8167 3.4965 1.9285 IR Inten -- 9.2628 0.8753 4.8189 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 2 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 3 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 4 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 5 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 6 6 0.27 -0.03 0.32 0.05 0.39 0.04 0.09 0.06 0.30 7 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 8 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 9 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 10 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 11 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 12 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 13 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 15 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 16 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 17 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 19 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 20 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 21 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 22 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 23 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 19 20 21 A A A Frequencies -- 771.5511 802.3282 819.7732 Red. masses -- 5.8254 1.1454 1.2140 Frc consts -- 2.0432 0.4344 0.4807 IR Inten -- 7.5757 72.0574 0.3787 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 3 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 4 1 0.23 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 5 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 6 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 7 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 11 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 12 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 13 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 14 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.02 0.04 15 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.02 0.04 16 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 17 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 18 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 19 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 20 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 21 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 22 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 23 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 22 23 24 A A A Frequencies -- 877.5480 891.9432 971.0827 Red. masses -- 1.5088 1.1532 1.4848 Frc consts -- 0.6846 0.5406 0.8249 IR Inten -- 1.2813 13.6691 1.0111 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 3 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 4 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 5 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 6 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 7 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 9 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 11 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 12 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 13 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 14 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 15 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 16 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 17 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 18 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 19 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 20 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 21 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 22 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 23 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 25 26 27 A A A Frequencies -- 976.7476 984.8761 996.8605 Red. masses -- 1.3221 1.4608 2.0540 Frc consts -- 0.7432 0.8348 1.2026 IR Inten -- 0.0534 2.7395 0.1081 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 3 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 4 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 5 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 6 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 7 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 9 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 11 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 12 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 13 6 -0.02 -0.01 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 14 1 0.20 0.00 0.13 0.41 0.04 0.39 0.02 -0.11 0.11 15 1 0.20 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 16 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 17 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 18 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 19 1 0.03 -0.15 0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 20 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 21 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 22 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 23 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 28 29 30 A A A Frequencies -- 1059.1579 1063.8525 1069.0105 Red. masses -- 1.6386 2.0725 2.1174 Frc consts -- 1.0830 1.3820 1.4257 IR Inten -- 0.0566 1.9158 19.0071 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 2 6 0.00 0.00 -0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 3 6 0.00 0.00 0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 4 1 0.22 0.03 0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 5 1 -0.22 0.03 -0.04 0.12 0.18 0.15 -0.46 0.38 0.23 6 6 0.00 0.00 -0.03 0.00 0.01 0.01 0.03 -0.03 -0.05 7 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 8 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 9 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 10 6 0.06 0.03 0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 11 6 -0.06 0.03 -0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 12 6 0.02 0.00 -0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 13 6 -0.02 0.00 0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 14 1 0.13 -0.15 -0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 15 1 -0.13 -0.15 0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 16 6 -0.13 0.00 0.02 -0.03 0.15 0.12 0.03 0.00 -0.02 17 6 0.13 0.00 -0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 18 1 -0.01 -0.11 0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 19 1 0.21 -0.05 -0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 20 1 -0.21 -0.04 0.24 -0.04 -0.18 0.08 0.03 0.04 -0.02 21 1 0.01 -0.11 -0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 22 1 0.16 -0.03 0.17 0.31 -0.08 -0.41 -0.06 0.00 -0.06 23 1 -0.17 -0.03 -0.17 0.30 0.08 -0.41 0.06 0.00 0.06 31 32 33 A A A Frequencies -- 1095.9705 1099.6033 1101.9288 Red. masses -- 1.1719 5.1685 1.6986 Frc consts -- 0.8293 3.6820 1.2152 IR Inten -- 3.2245 2.8466 9.3705 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 2 6 -0.05 0.03 0.03 -0.23 0.01 0.20 -0.03 0.02 -0.01 3 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 4 1 0.32 0.56 -0.22 -0.36 -0.22 0.33 0.11 -0.09 0.14 5 1 0.32 -0.56 -0.22 -0.36 0.22 0.33 -0.11 -0.09 -0.14 6 6 0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 7 8 0.01 -0.03 -0.01 0.07 -0.13 -0.04 0.00 0.01 0.00 8 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 9 8 0.01 0.03 -0.01 0.07 0.13 -0.04 0.00 0.01 0.00 10 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 11 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 12 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 14 1 -0.01 0.00 -0.01 -0.02 -0.03 -0.02 -0.15 0.36 0.20 15 1 -0.01 0.00 -0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 16 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 17 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 0.01 0.10 18 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 0.07 0.26 -0.12 19 1 0.01 0.11 -0.05 0.00 0.10 -0.04 0.12 0.17 -0.27 20 1 0.00 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 0.17 0.27 21 1 -0.02 0.03 0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 22 1 0.13 -0.01 -0.04 0.16 0.00 -0.09 0.14 -0.11 -0.02 23 1 0.13 0.01 -0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 34 35 36 A A A Frequencies -- 1160.6344 1167.5067 1182.3969 Red. masses -- 1.1602 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0091 IR Inten -- 1.3428 3.2360 0.6759 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 1 0.09 0.03 0.01 0.03 0.00 0.01 -0.08 -0.03 -0.02 5 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 6 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 11 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 12 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 13 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 14 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 15 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 16 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 17 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 18 1 0.09 0.35 -0.30 -0.07 -0.41 0.07 -0.02 -0.08 -0.01 19 1 -0.09 -0.39 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 20 1 -0.09 0.38 0.29 -0.02 0.51 0.18 0.05 -0.10 -0.12 21 1 0.09 -0.35 -0.29 0.07 -0.41 -0.08 -0.02 0.08 -0.01 22 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 23 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 37 38 39 A A A Frequencies -- 1198.7144 1203.1084 1208.2897 Red. masses -- 1.4743 1.5015 2.0337 Frc consts -- 1.2481 1.2805 1.7494 IR Inten -- 91.5475 0.8621 163.2523 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 2 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 3 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 4 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 5 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 6 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 7 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 8 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 9 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 11 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 12 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 13 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 14 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 15 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 16 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 17 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 18 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 19 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 20 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 21 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 22 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 23 1 -0.31 0.01 0.47 -0.11 0.10 0.21 0.25 -0.02 -0.42 40 41 42 A A A Frequencies -- 1242.7280 1304.0152 1335.9009 Red. masses -- 1.1073 2.6352 1.3207 Frc consts -- 1.0075 2.6401 1.3887 IR Inten -- 3.2089 0.0551 0.0013 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 3 6 0.01 -0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 4 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 5 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 6 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 11 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 12 6 -0.02 0.01 0.02 0.00 0.01 0.00 -0.03 0.06 0.02 13 6 -0.02 -0.01 0.02 0.00 0.01 0.00 0.03 0.06 -0.02 14 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 15 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 16 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 17 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 18 1 0.06 0.40 -0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 19 1 0.07 0.36 -0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 20 1 0.07 -0.36 -0.22 0.02 0.03 0.00 -0.02 0.22 0.12 21 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 22 1 -0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 23 1 -0.12 -0.01 0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 43 44 45 A A A Frequencies -- 1391.5599 1401.5081 1409.4116 Red. masses -- 8.1472 1.1166 3.5053 Frc consts -- 9.2953 1.2922 4.1025 IR Inten -- 220.4032 5.3794 1.5057 Atom AN X Y Z X Y Z X Y Z 1 8 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 5 1 0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 6 6 -0.33 -0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 7 8 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 0.22 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 11 6 0.01 0.00 -0.01 0.00 0.02 0.02 0.01 0.09 0.04 12 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 13 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 14 1 0.00 0.00 0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 15 1 0.00 0.00 0.02 0.03 0.06 -0.02 0.04 0.11 0.01 16 6 0.00 -0.02 -0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 17 6 0.00 0.02 -0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 18 1 0.06 0.04 0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 19 1 -0.10 0.08 0.05 -0.35 0.25 0.19 -0.07 -0.19 0.18 20 1 -0.10 -0.08 0.05 0.35 0.25 -0.19 -0.07 0.19 0.18 21 1 0.06 -0.04 0.13 -0.23 0.24 -0.40 -0.05 0.27 0.27 22 1 0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 0.07 0.35 23 1 0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 46 47 48 A A A Frequencies -- 1415.1623 1442.5322 1470.6924 Red. masses -- 1.1207 2.2896 6.0565 Frc consts -- 1.3223 2.8071 7.7182 IR Inten -- 3.2543 2.8828 95.6292 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 4 1 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 5 1 0.02 -0.01 -0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 8 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 10 6 0.00 0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 11 6 0.00 -0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 12 6 0.01 0.01 -0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 13 6 0.01 -0.01 -0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 14 1 0.01 0.00 -0.01 -0.11 0.23 0.07 0.01 0.06 0.06 15 1 0.01 0.00 -0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 16 6 -0.01 0.04 0.05 -0.05 -0.10 0.17 0.00 0.00 0.06 17 6 -0.01 -0.04 0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 18 1 -0.23 -0.23 -0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 19 1 0.35 -0.25 -0.19 0.15 0.28 -0.23 -0.04 -0.19 0.16 20 1 0.35 0.25 -0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 21 1 -0.23 0.23 -0.40 0.02 0.33 0.32 -0.02 0.11 0.08 22 1 0.00 -0.01 0.01 0.05 0.07 -0.03 0.13 0.01 0.11 23 1 0.00 0.01 0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 49 50 51 A A A Frequencies -- 1544.1881 1665.6381 1691.7570 Red. masses -- 4.5805 9.5869 8.3923 Frc consts -- 6.4353 15.6708 14.1517 IR Inten -- 1.9212 14.3390 17.1292 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 3 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 4 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 5 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 11 6 -0.17 -0.01 0.22 0.11 0.12 -0.17 0.26 0.13 -0.31 12 6 0.09 0.23 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 13 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 14 1 0.26 -0.16 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 15 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 16 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 17 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 18 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 19 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 20 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 21 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 22 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 23 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 52 53 54 A A A Frequencies -- 2098.6661 2176.0379 2980.7426 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1413 35.9081 5.6898 IR Inten -- 632.3176 202.3949 0.0444 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 6 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 7 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 8 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 10 6 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 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 18 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 19 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 20 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 21 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 22 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 23 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3003.4073 3071.9635 3073.2043 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8137 5.8264 5.8521 IR Inten -- 17.1067 11.6908 4.7299 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 0.00 0.02 -0.02 0.02 0.04 -0.01 0.03 0.03 17 6 0.06 0.00 0.02 -0.02 -0.02 0.03 0.02 0.03 -0.03 18 1 -0.38 0.16 0.13 0.53 -0.19 -0.14 0.46 -0.16 -0.12 19 1 -0.34 -0.19 -0.39 -0.32 -0.14 -0.31 -0.29 -0.13 -0.29 20 1 -0.34 0.19 -0.39 -0.28 0.12 -0.28 0.32 -0.15 0.32 21 1 -0.38 -0.16 0.14 0.47 0.17 -0.13 -0.52 -0.19 0.14 22 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2695 3166.4357 3186.5954 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3686 6.3683 6.4455 IR Inten -- 57.5925 4.7169 32.6104 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.05 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 11 6 0.01 0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 13 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 14 1 0.06 0.06 -0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 15 1 -0.06 0.06 0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 16 6 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 -0.11 -0.70 -0.07 0.10 0.67 0.07 0.02 0.11 0.01 23 1 0.10 -0.67 0.07 0.10 -0.69 0.07 -0.02 0.11 -0.01 61 62 63 A A A Frequencies -- 3196.8009 3224.5434 3230.6412 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5409 6.6199 6.6849 IR Inten -- 59.2316 46.3223 82.8156 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.02 0.04 -0.04 4 1 -0.01 0.02 0.02 -0.24 0.42 0.52 -0.23 0.41 0.51 5 1 -0.01 -0.02 0.02 0.23 0.41 -0.51 -0.24 -0.42 0.53 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 15 1 0.39 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 16 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 -0.14 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 23 1 -0.02 0.14 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.178532048.841742672.02864 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00003 Z 0.00255 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03242 Rotational constants (GHZ): 1.22010 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.3 (Joules/Mol) 116.27827 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.20 200.29 240.95 314.98 (Kelvin) 337.74 370.88 517.12 562.03 642.55 720.60 798.42 837.27 865.46 970.08 1004.43 1056.84 1110.09 1154.37 1179.47 1262.59 1283.31 1397.17 1405.32 1417.02 1434.26 1523.89 1530.64 1538.07 1576.86 1582.08 1585.43 1669.89 1679.78 1701.20 1724.68 1731.00 1738.46 1788.01 1876.18 1922.06 2002.14 2016.46 2027.83 2036.10 2075.48 2116.00 2221.74 2396.48 2434.06 3019.51 3130.83 4288.62 4321.23 4419.86 4421.65 4554.11 4555.79 4584.79 4599.48 4639.39 4648.17 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.308 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.280 26.399 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165169D-68 -68.782071 -158.376571 Total V=0 0.282090D+17 16.450388 37.878419 Vib (Bot) 0.173613D-82 -82.760418 -190.562905 Vib (Bot) 1 0.339613D+01 0.530984 1.222637 Vib (Bot) 2 0.164848D+01 0.217083 0.499851 Vib (Bot) 3 0.146097D+01 0.164640 0.379098 Vib (Bot) 4 0.120433D+01 0.080745 0.185923 Vib (Bot) 5 0.903951D+00 -0.043855 -0.100980 Vib (Bot) 6 0.837277D+00 -0.077131 -0.177600 Vib (Bot) 7 0.754325D+00 -0.122442 -0.281932 Vib (Bot) 8 0.510164D+00 -0.292290 -0.673023 Vib (Bot) 9 0.459381D+00 -0.337827 -0.777875 Vib (Bot) 10 0.385045D+00 -0.414488 -0.954394 Vib (Bot) 11 0.327908D+00 -0.484248 -1.115022 Vib (Bot) 12 0.281454D+00 -0.550592 -1.267785 Vib (Bot) 13 0.261349D+00 -0.582780 -1.341900 Vib (Bot) 14 0.247845D+00 -0.605820 -1.394951 Vib (V=0) 0.296511D+03 2.472041 5.692085 Vib (V=0) 1 0.393274D+01 0.594695 1.369336 Vib (V=0) 2 0.222264D+01 0.346868 0.798694 Vib (V=0) 3 0.204416D+01 0.310514 0.714986 Vib (V=0) 4 0.180400D+01 0.256236 0.590005 Vib (V=0) 5 0.153302D+01 0.185547 0.427239 Vib (V=0) 6 0.147521D+01 0.168854 0.388800 Vib (V=0) 7 0.140499D+01 0.147673 0.340030 Vib (V=0) 8 0.121433D+01 0.084337 0.194193 Vib (V=0) 9 0.117899D+01 0.071511 0.164660 Vib (V=0) 10 0.113108D+01 0.053493 0.123172 Vib (V=0) 11 0.109793D+01 0.040576 0.093429 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024509 0.056434 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008031 13.834004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004463 0.000000121 -0.000004905 2 6 -0.000008186 0.000005668 0.000040616 3 6 0.000013133 0.000019312 -0.000011081 4 1 0.000006472 -0.000013080 -0.000006923 5 1 -0.000014746 -0.000008823 -0.000003742 6 6 -0.000006744 -0.000012579 0.000010534 7 8 -0.000010496 -0.000006011 -0.000003162 8 6 -0.000000854 0.000001798 -0.000010182 9 8 0.000003274 0.000008955 0.000003202 10 6 -0.000085753 0.000061246 -0.000074746 11 6 -0.000022347 0.000040335 -0.000002866 12 6 0.000010837 0.000047517 -0.000009045 13 6 0.000007994 -0.000022851 0.000002310 14 1 -0.000002121 -0.000029345 0.000000221 15 1 -0.000006629 -0.000006242 0.000003581 16 6 0.000079409 -0.000000283 0.000033071 17 6 -0.000019962 -0.000033848 0.000046317 18 1 0.000008291 0.000001134 0.000009214 19 1 0.000014918 -0.000005180 -0.000000420 20 1 0.000007685 -0.000006016 -0.000012809 21 1 0.000019521 -0.000024849 0.000009584 22 1 0.000004209 0.000000810 -0.000014068 23 1 -0.000002367 -0.000017788 -0.000004701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085753 RMS 0.000024062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101350 RMS 0.000011941 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06965 0.00199 0.00432 0.00812 0.00854 Eigenvalues --- 0.01158 0.01218 0.01393 0.01831 0.01924 Eigenvalues --- 0.02386 0.02505 0.02723 0.03222 0.03332 Eigenvalues --- 0.03450 0.03636 0.03681 0.03798 0.03916 Eigenvalues --- 0.04367 0.04497 0.04975 0.05019 0.06494 Eigenvalues --- 0.06580 0.07231 0.07837 0.08524 0.09027 Eigenvalues --- 0.10383 0.11043 0.11123 0.11647 0.12023 Eigenvalues --- 0.13392 0.14384 0.16830 0.17133 0.25828 Eigenvalues --- 0.31051 0.31431 0.31606 0.32023 0.33626 Eigenvalues --- 0.34302 0.35190 0.35288 0.35702 0.36335 Eigenvalues --- 0.37293 0.38145 0.38880 0.39589 0.40134 Eigenvalues --- 0.40445 0.43474 0.50244 0.53342 0.60995 Eigenvalues --- 0.67502 1.17546 1.18489 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D6 D8 1 0.57068 0.56663 -0.14889 0.13492 -0.13462 R12 R15 R18 D61 D62 1 -0.13159 -0.13141 0.12954 0.12142 0.11709 Angle between quadratic step and forces= 71.98 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032148 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R2 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R3 2.66476 0.00000 0.00000 -0.00004 -0.00004 2.66472 R4 2.06468 -0.00001 0.00000 -0.00001 -0.00001 2.06467 R5 2.81227 -0.00001 0.00000 0.00000 0.00000 2.81227 R6 4.10129 0.00000 0.00000 0.00016 0.00016 4.10145 R7 2.06464 0.00001 0.00000 0.00003 0.00003 2.06467 R8 2.81223 0.00001 0.00000 0.00004 0.00004 2.81227 R9 4.10157 -0.00001 0.00000 -0.00012 -0.00012 4.10145 R10 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R11 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.63502 -0.00001 0.00000 -0.00003 -0.00003 2.63499 R13 2.81498 0.00010 0.00000 0.00026 0.00026 2.81524 R14 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R15 2.63503 0.00000 0.00000 -0.00004 -0.00004 2.63499 R16 2.81517 0.00005 0.00000 0.00008 0.00008 2.81524 R17 2.08294 0.00001 0.00000 0.00001 0.00001 2.08295 R18 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R19 2.07776 -0.00001 0.00000 -0.00003 -0.00003 2.07773 R20 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R21 2.87641 -0.00004 0.00000 -0.00010 -0.00010 2.87632 R22 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.12817 -0.00001 0.00000 -0.00002 -0.00002 2.12815 R24 2.12819 -0.00001 0.00000 -0.00004 -0.00004 2.12815 R25 2.12400 0.00003 0.00000 0.00008 0.00008 2.12409 A1 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A2 2.19878 -0.00001 0.00000 0.00000 0.00000 2.19878 A3 1.86727 0.00001 0.00000 -0.00001 -0.00001 1.86726 A4 1.87499 0.00001 0.00000 0.00017 0.00017 1.87516 A5 2.10170 0.00000 0.00000 -0.00014 -0.00014 2.10155 A6 1.56426 0.00000 0.00000 -0.00004 -0.00004 1.56423 A7 1.73798 -0.00001 0.00000 0.00018 0.00018 1.73816 A8 2.19861 0.00001 0.00000 0.00017 0.00017 2.19878 A9 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A10 1.87531 -0.00001 0.00000 -0.00015 -0.00015 1.87516 A11 2.10168 -0.00001 0.00000 -0.00013 -0.00013 2.10155 A12 1.56413 0.00000 0.00000 0.00010 0.00010 1.56423 A13 1.73827 0.00000 0.00000 -0.00011 -0.00011 1.73816 A14 1.90332 -0.00001 0.00000 -0.00002 -0.00002 1.90330 A15 2.02625 0.00001 0.00000 0.00006 0.00006 2.02631 A16 2.35361 0.00000 0.00000 -0.00004 -0.00004 2.35357 A17 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A18 2.02628 0.00001 0.00000 0.00003 0.00003 2.02631 A19 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A20 1.61854 0.00001 0.00000 -0.00001 -0.00001 1.61852 A21 1.74186 -0.00001 0.00000 -0.00002 -0.00002 1.74184 A22 1.70275 0.00000 0.00000 -0.00011 -0.00011 1.70263 A23 2.08909 -0.00001 0.00000 -0.00002 -0.00002 2.08907 A24 2.10262 0.00001 0.00000 0.00020 0.00020 2.10281 A25 2.02221 0.00000 0.00000 -0.00012 -0.00012 2.02209 A26 1.61852 -0.00001 0.00000 0.00000 0.00000 1.61852 A27 1.74201 0.00000 0.00000 -0.00018 -0.00018 1.74184 A28 1.70277 0.00000 0.00000 -0.00014 -0.00014 1.70264 A29 2.08901 0.00001 0.00000 0.00006 0.00006 2.08907 A30 2.10283 0.00000 0.00000 -0.00001 -0.00001 2.10281 A31 2.02202 -0.00001 0.00000 0.00007 0.00007 2.02209 A32 2.06156 -0.00001 0.00000 -0.00004 -0.00004 2.06152 A33 2.10802 -0.00002 0.00000 -0.00023 -0.00023 2.10780 A34 2.10104 0.00003 0.00000 0.00025 0.00025 2.10129 A35 2.06143 0.00001 0.00000 0.00009 0.00009 2.06152 A36 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A37 2.10139 -0.00001 0.00000 -0.00010 -0.00010 2.10129 A38 1.98112 0.00001 0.00000 0.00013 0.00013 1.98125 A39 1.92415 0.00001 0.00000 0.00001 0.00001 1.92416 A40 1.87295 0.00001 0.00000 0.00004 0.00004 1.87300 A41 1.92037 -0.00001 0.00000 -0.00006 -0.00006 1.92031 A42 1.90519 -0.00001 0.00000 -0.00005 -0.00005 1.90514 A43 1.85511 0.00000 0.00000 -0.00008 -0.00008 1.85503 A44 1.98137 -0.00002 0.00000 -0.00012 -0.00012 1.98125 A45 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87300 A46 1.90501 0.00001 0.00000 0.00012 0.00012 1.90514 A47 1.92033 0.00000 0.00000 -0.00002 -0.00002 1.92031 A48 1.85516 -0.00001 0.00000 -0.00012 -0.00012 1.85503 A49 3.90170 -0.00002 0.00000 -0.00014 -0.00014 3.90156 A50 2.16545 0.00001 0.00000 0.00009 0.00009 2.16554 D1 -0.01626 0.00000 0.00000 0.00013 0.00013 -0.01613 D2 3.12311 0.00000 0.00000 0.00005 0.00005 3.12316 D3 0.01626 0.00000 0.00000 -0.00013 -0.00013 0.01613 D4 -3.12299 0.00000 0.00000 -0.00017 -0.00017 -3.12316 D5 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D6 2.63832 0.00000 0.00000 -0.00035 -0.00035 2.63797 D7 -1.79162 0.00000 0.00000 -0.00053 -0.00053 -1.79216 D8 -2.63789 0.00000 0.00000 -0.00008 -0.00008 -2.63797 D9 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D10 1.85323 0.00001 0.00000 -0.00017 -0.00017 1.85306 D11 1.79250 0.00000 0.00000 -0.00035 -0.00035 1.79216 D12 -1.85279 0.00001 0.00000 -0.00026 -0.00026 -1.85306 D13 0.00044 0.00001 0.00000 -0.00044 -0.00044 0.00000 D14 -0.01000 0.00000 0.00000 0.00007 0.00007 -0.00992 D15 3.12862 0.00000 0.00000 0.00013 0.00013 3.12875 D16 -2.68195 0.00000 0.00000 0.00036 0.00036 -2.68159 D17 0.45667 0.00000 0.00000 0.00041 0.00041 0.45709 D18 1.93891 0.00001 0.00000 0.00033 0.00033 1.93924 D19 -1.20565 0.00001 0.00000 0.00038 0.00038 -1.20527 D20 -1.03660 0.00000 0.00000 0.00045 0.00045 -1.03615 D21 1.07113 0.00001 0.00000 0.00049 0.00049 1.07162 D22 3.13051 0.00001 0.00000 0.00048 0.00048 3.13099 D23 1.19500 0.00000 0.00000 0.00047 0.00047 1.19547 D24 -2.98046 0.00001 0.00000 0.00051 0.00051 -2.97995 D25 -0.92108 0.00000 0.00000 0.00050 0.00050 -0.92058 D26 -2.97944 0.00000 0.00000 0.00033 0.00033 -2.97911 D27 -0.87171 0.00001 0.00000 0.00037 0.00037 -0.87134 D28 1.18767 0.00000 0.00000 0.00036 0.00036 1.18803 D29 0.01001 -0.00001 0.00000 -0.00008 -0.00008 0.00992 D30 -3.12877 0.00000 0.00000 0.00002 0.00002 -3.12875 D31 2.68149 0.00000 0.00000 0.00010 0.00010 2.68159 D32 -0.45728 0.00000 0.00000 0.00020 0.00020 -0.45709 D33 -1.93936 0.00000 0.00000 0.00012 0.00012 -1.93924 D34 1.20505 0.00000 0.00000 0.00022 0.00022 1.20527 D35 1.03576 0.00000 0.00000 0.00039 0.00039 1.03615 D36 -1.07204 0.00000 0.00000 0.00042 0.00042 -1.07162 D37 -3.13156 0.00000 0.00000 0.00058 0.00058 -3.13099 D38 -1.19568 -0.00001 0.00000 0.00021 0.00021 -1.19547 D39 2.97971 0.00000 0.00000 0.00023 0.00023 2.97995 D40 0.92018 0.00000 0.00000 0.00039 0.00039 0.92058 D41 2.97878 0.00000 0.00000 0.00033 0.00033 2.97911 D42 0.87098 0.00000 0.00000 0.00035 0.00035 0.87133 D43 -1.18854 0.00001 0.00000 0.00051 0.00051 -1.18804 D44 -1.19628 0.00000 0.00000 -0.00014 -0.00014 -1.19642 D45 1.77628 0.00000 0.00000 -0.00023 -0.00023 1.77605 D46 0.59986 -0.00001 0.00000 -0.00018 -0.00018 0.59968 D47 -2.71077 -0.00001 0.00000 -0.00027 -0.00027 -2.71104 D48 -2.94901 0.00000 0.00000 -0.00003 -0.00003 -2.94904 D49 0.02354 0.00000 0.00000 -0.00012 -0.00012 0.02342 D50 1.15159 0.00000 0.00000 0.00022 0.00022 1.15180 D51 -1.01184 0.00000 0.00000 0.00019 0.00019 -1.01165 D52 -3.02505 0.00000 0.00000 0.00026 0.00026 -3.02479 D53 -0.57410 0.00000 0.00000 0.00025 0.00025 -0.57385 D54 -2.73753 0.00000 0.00000 0.00023 0.00023 -2.73730 D55 1.53245 0.00000 0.00000 0.00030 0.00030 1.53274 D56 2.95665 0.00000 0.00000 0.00004 0.00004 2.95669 D57 0.79322 0.00000 0.00000 0.00002 0.00002 0.79324 D58 -1.21999 -0.00001 0.00000 0.00008 0.00008 -1.21991 D59 1.19659 0.00000 0.00000 -0.00018 -0.00018 1.19642 D60 -1.77586 0.00000 0.00000 -0.00019 -0.00019 -1.77605 D61 -0.59969 0.00000 0.00000 0.00002 0.00002 -0.59968 D62 2.71104 0.00000 0.00000 0.00000 0.00000 2.71104 D63 2.94938 -0.00001 0.00000 -0.00034 -0.00034 2.94904 D64 -0.02307 -0.00001 0.00000 -0.00035 -0.00035 -0.02342 D65 -1.15194 0.00000 0.00000 0.00014 0.00014 -1.15180 D66 3.02473 0.00000 0.00000 0.00006 0.00006 3.02479 D67 0.57380 -0.00001 0.00000 0.00005 0.00005 0.57385 D68 -1.53272 -0.00001 0.00000 -0.00002 -0.00002 -1.53274 D69 -2.95706 0.00000 0.00000 0.00037 0.00037 -2.95669 D70 1.21961 0.00000 0.00000 0.00029 0.00029 1.21990 D71 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D72 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D73 -2.97323 0.00000 0.00000 0.00012 0.00012 -2.97312 D74 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D75 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D76 2.08856 0.00000 0.00000 -0.00018 -0.00018 2.08838 D77 -2.16527 -0.00001 0.00000 -0.00027 -0.00027 -2.16554 D78 2.16567 0.00001 0.00000 -0.00013 -0.00013 2.16554 D79 -2.02914 0.00001 0.00000 -0.00013 -0.00013 -2.02927 D80 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D81 -2.08809 0.00000 0.00000 -0.00029 -0.00029 -2.08838 D82 0.00029 -0.00001 0.00000 -0.00029 -0.00029 0.00000 D83 2.02964 -0.00001 0.00000 -0.00038 -0.00038 2.02927 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-6.287473D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4096 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4882 -DE/DX = 0.0 ! ! R6 R(2,11) 2.1703 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4882 -DE/DX = 0.0 ! ! R9 R(3,10) 2.1705 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2205 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2205 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3944 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4896 -DE/DX = 0.0001 ! ! R14 R(10,23) 1.1022 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3944 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4897 -DE/DX = 0.0 ! ! R17 R(11,22) 1.1022 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3968 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0995 -DE/DX = 0.0 ! ! R20 R(13,15) 1.0995 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5221 -DE/DX = 0.0 ! ! R22 R(16,18) 1.124 -DE/DX = 0.0 ! ! R23 R(16,19) 1.1262 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1262 -DE/DX = 0.0 ! ! R25 R(17,21) 1.124 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.9172 -DE/DX = 0.0 ! ! A2 A(3,2,4) 125.981 -DE/DX = 0.0 ! ! A3 A(3,2,8) 106.9866 -DE/DX = 0.0 ! ! A4 A(3,2,11) 107.429 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.4185 -DE/DX = 0.0 ! ! A6 A(4,2,11) 89.6257 -DE/DX = 0.0 ! ! A7 A(8,2,11) 99.579 -DE/DX = 0.0 ! ! A8 A(2,3,5) 125.9711 -DE/DX = 0.0 ! ! A9 A(2,3,6) 106.985 -DE/DX = 0.0 ! ! A10 A(2,3,10) 107.4475 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.4173 -DE/DX = 0.0 ! ! A12 A(5,3,10) 89.6178 -DE/DX = 0.0 ! ! A13 A(6,3,10) 99.5957 -DE/DX = 0.0 ! ! A14 A(1,6,3) 109.0522 -DE/DX = 0.0 ! ! A15 A(1,6,7) 116.0957 -DE/DX = 0.0 ! ! A16 A(3,6,7) 134.8519 -DE/DX = 0.0 ! ! A17 A(1,8,2) 109.0502 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.0973 -DE/DX = 0.0 ! ! A19 A(2,8,9) 134.8523 -DE/DX = 0.0 ! ! A20 A(3,10,12) 92.7353 -DE/DX = 0.0 ! ! A21 A(3,10,16) 99.8012 -DE/DX = 0.0 ! ! A22 A(3,10,23) 97.5603 -DE/DX = 0.0 ! ! A23 A(12,10,16) 119.6959 -DE/DX = 0.0 ! ! A24 A(12,10,23) 120.471 -DE/DX = 0.0 ! ! A25 A(16,10,23) 115.8638 -DE/DX = 0.0 ! ! A26 A(2,11,13) 92.7343 -DE/DX = 0.0 ! ! A27 A(2,11,17) 99.81 -DE/DX = 0.0 ! ! A28 A(2,11,22) 97.5617 -DE/DX = 0.0 ! ! A29 A(13,11,17) 119.6913 -DE/DX = 0.0 ! ! A30 A(13,11,22) 120.483 -DE/DX = 0.0 ! ! A31 A(17,11,22) 115.8532 -DE/DX = 0.0 ! ! A32 A(10,12,13) 118.1184 -DE/DX = 0.0 ! ! A33 A(10,12,14) 120.7808 -DE/DX = 0.0 ! ! A34 A(13,12,14) 120.3808 -DE/DX = 0.0 ! ! A35 A(11,13,12) 118.1113 -DE/DX = 0.0 ! ! A36 A(11,13,15) 120.7668 -DE/DX = 0.0 ! ! A37 A(12,13,15) 120.4008 -DE/DX = 0.0 ! ! A38 A(10,16,17) 113.5099 -DE/DX = 0.0 ! ! A39 A(10,16,18) 110.2457 -DE/DX = 0.0 ! ! A40 A(10,16,19) 107.3124 -DE/DX = 0.0 ! ! A41 A(17,16,18) 110.029 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.1594 -DE/DX = 0.0 ! ! A43 A(18,16,19) 106.29 -DE/DX = 0.0 ! ! A44 A(11,17,16) 113.5243 -DE/DX = 0.0 ! ! A45 A(11,17,20) 107.3152 -DE/DX = 0.0 ! ! A46 A(16,17,20) 109.1493 -DE/DX = 0.0 ! ! A47 A(16,17,21) 110.0267 -DE/DX = 0.0 ! ! A48 A(20,17,21) 106.2926 -DE/DX = 0.0 ! ! A49 L(11,17,21,16,-1) 223.551 -DE/DX = 0.0 ! ! A50 L(11,17,21,16,-2) 124.0711 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.9316 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 178.9409 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.9314 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -178.9341 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0251 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 151.1649 -DE/DX = 0.0 ! ! D7 D(4,2,3,10) -102.6525 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -151.14 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) -0.0002 -DE/DX = 0.0 ! ! D10 D(8,2,3,10) 106.1824 -DE/DX = 0.0 ! ! D11 D(11,2,3,5) 102.7029 -DE/DX = 0.0 ! ! D12 D(11,2,3,6) -106.1573 -DE/DX = 0.0 ! ! D13 D(11,2,3,10) 0.0254 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -0.5729 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 179.2569 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -153.6643 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 26.1654 -DE/DX = 0.0 ! ! D18 D(11,2,8,1) 111.0914 -DE/DX = 0.0 ! ! D19 D(11,2,8,9) -69.0789 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) -59.3931 -DE/DX = 0.0 ! ! D21 D(3,2,11,17) 61.3712 -DE/DX = 0.0 ! ! D22 D(3,2,11,22) 179.3648 -DE/DX = 0.0 ! ! D23 D(4,2,11,13) 68.4682 -DE/DX = 0.0 ! ! D24 D(4,2,11,17) -170.7675 -DE/DX = 0.0 ! ! D25 D(4,2,11,22) -52.774 -DE/DX = 0.0 ! ! D26 D(8,2,11,13) -170.7093 -DE/DX = 0.0 ! ! D27 D(8,2,11,17) -49.9451 -DE/DX = 0.0 ! ! D28 D(8,2,11,22) 68.0485 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 0.5733 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -179.2652 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 153.6381 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -26.2004 -DE/DX = 0.0 ! ! D33 D(10,3,6,1) -111.1172 -DE/DX = 0.0 ! ! D34 D(10,3,6,7) 69.0443 -DE/DX = 0.0 ! ! D35 D(2,3,10,12) 59.3446 -DE/DX = 0.0 ! ! D36 D(2,3,10,16) -61.4232 -DE/DX = 0.0 ! ! D37 D(2,3,10,23) -179.4254 -DE/DX = 0.0 ! ! D38 D(5,3,10,12) -68.5073 -DE/DX = 0.0 ! ! D39 D(5,3,10,16) 170.7249 -DE/DX = 0.0 ! ! D40 D(5,3,10,23) 52.7227 -DE/DX = 0.0 ! ! D41 D(6,3,10,12) 170.6714 -DE/DX = 0.0 ! ! D42 D(6,3,10,16) 49.9036 -DE/DX = 0.0 ! ! D43 D(6,3,10,23) -68.0986 -DE/DX = 0.0 ! ! D44 D(3,10,12,13) -68.5417 -DE/DX = 0.0 ! ! D45 D(3,10,12,14) 101.7733 -DE/DX = 0.0 ! ! D46 D(16,10,12,13) 34.3693 -DE/DX = 0.0 ! ! D47 D(16,10,12,14) -155.3157 -DE/DX = 0.0 ! ! D48 D(23,10,12,13) -168.966 -DE/DX = 0.0 ! ! D49 D(23,10,12,14) 1.349 -DE/DX = 0.0 ! ! D50 D(3,10,16,17) 65.981 -DE/DX = 0.0 ! ! D51 D(3,10,16,18) -57.9742 -DE/DX = 0.0 ! ! D52 D(3,10,16,19) -173.3227 -DE/DX = 0.0 ! ! D53 D(12,10,16,17) -32.8935 -DE/DX = 0.0 ! ! D54 D(12,10,16,18) -156.8486 -DE/DX = 0.0 ! ! D55 D(12,10,16,19) 87.8029 -DE/DX = 0.0 ! ! D56 D(23,10,16,17) 169.4035 -DE/DX = 0.0 ! ! D57 D(23,10,16,18) 45.4483 -DE/DX = 0.0 ! ! D58 D(23,10,16,19) -69.9002 -DE/DX = 0.0 ! ! D59 D(2,11,13,12) 68.5598 -DE/DX = 0.0 ! ! D60 D(2,11,13,15) -101.7491 -DE/DX = 0.0 ! ! D61 D(17,11,13,12) -34.36 -DE/DX = 0.0 ! ! D62 D(17,11,13,15) 155.3311 -DE/DX = 0.0 ! ! D63 D(22,11,13,12) 168.9871 -DE/DX = 0.0 ! ! D64 D(22,11,13,15) -1.3219 -DE/DX = 0.0 ! ! D65 D(2,11,17,16) -66.0013 -DE/DX = 0.0 ! ! D66 D(2,11,17,20) 173.3043 -DE/DX = 0.0 ! ! D67 D(13,11,17,16) 32.8761 -DE/DX = 0.0 ! ! D68 D(13,11,17,20) -87.8184 -DE/DX = 0.0 ! ! D69 D(22,11,17,16) -169.427 -DE/DX = 0.0 ! ! D70 D(22,11,17,20) 69.8785 -DE/DX = 0.0 ! ! D71 D(10,12,13,11) 0.0015 -DE/DX = 0.0 ! ! D72 D(10,12,13,15) 170.3473 -DE/DX = 0.0 ! ! D73 D(14,12,13,11) -170.3538 -DE/DX = 0.0 ! ! D74 D(14,12,13,15) -0.008 -DE/DX = 0.0 ! ! D75 D(10,16,17,11) 0.0105 -DE/DX = 0.0 ! ! D76 D(10,16,17,20) 119.6659 -DE/DX = 0.0 ! ! D77 D(10,16,17,21) -124.0606 -DE/DX = 0.0 ! ! D78 D(18,16,17,11) 124.0835 -DE/DX = 0.0 ! ! D79 D(18,16,17,20) -116.2612 -DE/DX = 0.0 ! ! D80 D(18,16,17,21) 0.0124 -DE/DX = 0.0 ! ! D81 D(19,16,17,11) -119.6389 -DE/DX = 0.0 ! ! D82 D(19,16,17,20) 0.0164 -DE/DX = 0.0 ! ! D83 D(19,16,17,21) 116.2899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RAM1|ZDO|C10H10O3|CMA209|05-Feb-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||exo_prdt_ts||0 ,1|O,0.9387307726,0.1563832814,-0.0844530863|C,0.28437757,2.3942740488 ,-0.4516690191|C,-0.8854669744,1.6069393228,-0.45785795|H,0.4296630211 ,3.3323334476,-0.9926628929|H,-1.8050107733,1.8281437349,-1.0048482807 |C,-0.4623182407,0.1978539539,-0.2341035256|O,-1.0421838332,-0.8735327 285,-0.1593359983|C,1.4288654035,1.470657275,-0.2240907576|O,2.6391631 215,1.6040977694,-0.1399783245|C,-1.9263407397,1.9732643405,1.41117474 29|C,0.3231168568,3.4862407045,1.42352573|C,-2.0506596557,3.3376684328 ,1.1517961516|C,-0.8916979627,4.1172384157,1.1581662791|H,-3.001687169 9,3.7581351362,0.7945051788|H,-0.9195355328,5.1583997611,0.8059020732| 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:07:36 2013.