Entering Link 1 = C:\G09W\l1.exe PID= 4220. 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\Endo_TS.ch k ------------------------------------------------------------------ # 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; --------- Endo_TS_1 --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O -1.4667 3.64378 -1.90483 C -0.91116 1.59628 -0.76846 C 0.32305 2.51619 -0.75398 H -0.6883 0.6324 -1.28829 H 1.18946 2.03192 -1.26755 C -0.10564 3.77938 -1.48639 O 0.56525 4.7821 -1.7117 C -1.99081 2.37446 -1.50471 O -3.14053 2.02035 -1.74771 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(2,10) 2.3166 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(3,11) 2.254 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(3,2,10) 103.879 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 110.957 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 128.1515 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 94.3722 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(2,3,11) 104.173 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 110.9103 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 125.9905 calculate D2E/DX2 analytically ! ! A13 A(6,3,11) 97.0531 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(2,10,12) 103.1804 calculate D2E/DX2 analytically ! ! A21 A(2,10,16) 113.773 calculate D2E/DX2 analytically ! ! A22 A(2,10,23) 109.4541 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(3,11,13) 99.1998 calculate D2E/DX2 analytically ! ! A27 A(3,11,17) 116.1553 calculate D2E/DX2 analytically ! ! A28 A(3,11,22) 110.5795 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(4,2,3,11) -138.1954 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(8,2,3,11) 101.4614 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,5) 141.0775 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,6) -98.771 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,11) 2.8215 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(10,2,8,1) 105.8905 calculate D2E/DX2 analytically ! ! D19 D(10,2,8,9) -74.2602 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,12) 59.3076 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,16) -59.1609 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,23) 176.8343 calculate D2E/DX2 analytically ! ! D23 D(4,2,10,12) -168.97 calculate D2E/DX2 analytically ! ! D24 D(4,2,10,16) 72.5615 calculate D2E/DX2 analytically ! ! D25 D(4,2,10,23) -51.4433 calculate D2E/DX2 analytically ! ! D26 D(8,2,10,12) -47.8912 calculate D2E/DX2 analytically ! ! D27 D(8,2,10,16) -166.3597 calculate D2E/DX2 analytically ! ! D28 D(8,2,10,23) 69.6355 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(11,3,6,1) -106.8056 calculate D2E/DX2 analytically ! ! D34 D(11,3,6,7) 73.2521 calculate D2E/DX2 analytically ! ! D35 D(2,3,11,13) -59.2534 calculate D2E/DX2 analytically ! ! D36 D(2,3,11,17) 55.4197 calculate D2E/DX2 analytically ! ! D37 D(2,3,11,22) -176.293 calculate D2E/DX2 analytically ! ! D38 D(5,3,11,13) 170.9429 calculate D2E/DX2 analytically ! ! D39 D(5,3,11,17) -74.3839 calculate D2E/DX2 analytically ! ! D40 D(5,3,11,22) 53.9033 calculate D2E/DX2 analytically ! ! D41 D(6,3,11,13) 48.6444 calculate D2E/DX2 analytically ! ! D42 D(6,3,11,17) 163.3176 calculate D2E/DX2 analytically ! ! D43 D(6,3,11,22) -68.3952 calculate D2E/DX2 analytically ! ! D44 D(2,10,12,13) -65.2257 calculate D2E/DX2 analytically ! ! D45 D(2,10,12,14) 130.8593 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(2,10,16,17) 59.8561 calculate D2E/DX2 analytically ! ! D51 D(2,10,16,18) -80.7195 calculate D2E/DX2 analytically ! ! D52 D(2,10,16,19) 170.2674 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(3,11,13,12) 71.5955 calculate D2E/DX2 analytically ! ! D60 D(3,11,13,15) -124.966 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(3,11,17,16) -63.3278 calculate D2E/DX2 analytically ! ! D66 D(3,11,17,20) 151.4946 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 -1.466703 3.643778 -1.904834 2 6 0 -0.911164 1.596278 -0.768458 3 6 0 0.323050 2.516188 -0.753976 4 1 0 -0.688304 0.632403 -1.288291 5 1 0 1.189464 2.031923 -1.267555 6 6 0 -0.105644 3.779379 -1.486394 7 8 0 0.565250 4.782098 -1.711701 8 6 0 -1.990807 2.374456 -1.504714 9 8 0 -3.140533 2.020353 -1.747713 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 3.683837 2.316578 3.073612 3.132740 4.003123 11 C 3.705418 3.024835 2.254042 3.934213 3.047997 12 C 3.332795 3.060238 3.378961 4.109043 4.473208 13 C 3.270246 3.239545 2.925546 4.329817 3.975545 14 H 3.904373 3.988887 4.402216 5.008709 5.510681 15 H 3.808918 4.242561 3.722843 5.340574 4.714553 16 C 4.901066 3.263067 3.608303 3.900056 4.338813 17 C 4.910037 3.570899 3.242310 4.282665 3.865340 18 H 5.766167 3.815010 4.276921 4.178556 4.811820 19 H 5.302268 4.009354 4.414573 4.750300 5.269362 20 H 5.259168 4.341575 3.689877 5.134333 4.290079 21 H 5.882670 4.281663 4.173916 4.835990 4.691322 22 H 4.246084 3.906090 2.814454 4.766138 3.399625 23 H 4.221376 2.857015 3.939188 3.463641 4.815515 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 3.803039 4.831340 2.866533 3.326184 0.000000 11 C 2.870357 3.346452 3.800003 4.836173 2.649990 12 C 3.520837 4.320496 3.040964 3.532256 1.540000 13 C 2.962573 3.492502 3.423400 4.240574 2.319956 14 H 4.327544 5.040556 3.662475 3.867986 2.375288 15 H 3.439811 3.619372 4.259017 5.049531 3.371010 16 C 4.632530 5.505878 4.220752 4.811272 1.546707 17 C 4.233689 4.841130 4.617493 5.487666 2.528968 18 H 5.484137 6.394258 4.933741 5.441962 2.383769 19 H 5.197332 6.021558 4.665955 5.094737 1.829165 20 H 4.422991 4.759527 5.247126 6.190251 3.394051 21 H 5.283808 5.939934 5.411253 6.161349 2.984881 22 H 3.178972 3.258882 4.614836 5.711293 3.709021 23 H 4.612824 5.703919 3.167140 3.228782 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 2.147386 0.040764 0.450389 2 6 0 0.560360 0.750848 -1.213750 3 6 0 0.587527 -0.788061 -1.186387 4 1 0 0.842958 1.140233 -2.222446 5 1 0 0.885539 -1.201045 -2.181165 6 6 0 1.607261 -1.155454 -0.118197 7 8 0 1.950994 -2.278378 0.238449 8 6 0 1.562106 1.194927 -0.158969 9 8 0 1.862229 2.341911 0.158301 10 6 0 -1.294014 1.296669 0.062930 11 6 0 -1.254548 -1.351849 -0.016085 12 6 0 -0.975270 0.667655 1.431997 13 6 0 -0.937063 -0.629694 1.305472 14 1 0 -1.038408 1.144154 2.419495 15 1 0 -0.973165 -1.331394 2.149566 16 6 0 -2.618386 0.708632 -0.477952 17 6 0 -2.589558 -0.790085 -0.539316 18 1 0 -3.234865 1.126605 -1.310579 19 1 0 -3.056557 1.056411 0.489032 20 1 0 -2.773309 -1.757142 -0.011289 21 1 0 -3.558023 -0.382561 -0.918887 22 1 0 -1.303045 -2.411881 0.121317 23 1 0 -1.366486 2.360705 0.149393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2004458 0.7867476 0.6051264 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 458.7547254225 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) = 0.307989320616 A.U. after 17 cycles Convg = 0.9055D-08 -V/T = 1.0066 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=1.29D-02 Max=1.14D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.76D-03 Max=2.87D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.84D-04 Max=7.40D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.57D-04 Max=2.16D-03 LinEq1: Iter= 4 NonCon= 69 RMS=3.47D-05 Max=5.61D-04 LinEq1: Iter= 5 NonCon= 53 RMS=8.32D-06 Max=1.53D-04 LinEq1: Iter= 6 NonCon= 10 RMS=1.73D-06 Max=1.55D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.03D-07 Max=3.20D-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 -- -1.49632 -1.45250 -1.42052 -1.35287 -1.21279 Alpha occ. eigenvalues -- -1.17923 -1.15388 -0.95546 -0.90844 -0.83710 Alpha occ. eigenvalues -- -0.80667 -0.77501 -0.67281 -0.64905 -0.64561 Alpha occ. eigenvalues -- -0.62788 -0.61979 -0.59097 -0.56593 -0.56125 Alpha occ. eigenvalues -- -0.55168 -0.53762 -0.51527 -0.50718 -0.50387 Alpha occ. eigenvalues -- -0.47112 -0.44437 -0.44170 -0.43023 -0.41175 Alpha occ. eigenvalues -- -0.40568 -0.39684 -0.36638 -0.31455 Alpha virt. eigenvalues -- -0.03148 -0.02062 0.01460 0.03069 0.05341 Alpha virt. eigenvalues -- 0.06281 0.06862 0.09701 0.10708 0.10938 Alpha virt. eigenvalues -- 0.11595 0.12528 0.12642 0.13245 0.13546 Alpha virt. eigenvalues -- 0.14030 0.14060 0.14445 0.15103 0.15345 Alpha virt. eigenvalues -- 0.15440 0.16271 0.16817 0.17354 0.18800 Alpha virt. eigenvalues -- 0.21205 0.23702 0.24304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.273910 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178770 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241290 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850070 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853188 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.686674 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 6.283189 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.690685 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.277773 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.023747 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.911010 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143411 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 4.180751 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.832737 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862618 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.126945 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.402185 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878031 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 0.929591 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.841954 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.764558 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.880208 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.886704 Mulliken atomic charges: 1 1 O -0.273910 2 C -0.178770 3 C -0.241290 4 H 0.149930 5 H 0.146812 6 C 0.313326 7 O -0.283189 8 C 0.309315 9 O -0.277773 10 C -0.023747 11 C 0.088990 12 C -0.143411 13 C -0.180751 14 H 0.167263 15 H 0.137382 16 C -0.126945 17 C -0.402185 18 H 0.121969 19 H 0.070409 20 H 0.158046 21 H 0.235442 22 H 0.119792 23 H 0.113296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.273910 2 C -0.028840 3 C -0.094477 6 C 0.313326 7 O -0.283189 8 C 0.309315 9 O -0.277773 10 C 0.089550 11 C 0.208782 12 C 0.023852 13 C -0.043370 16 C 0.065433 17 C -0.008697 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.273910 2 C -0.178770 3 C -0.241290 4 H 0.149930 5 H 0.146812 6 C 0.313326 7 O -0.283189 8 C 0.309315 9 O -0.277773 10 C -0.023747 11 C 0.088990 12 C -0.143411 13 C -0.180751 14 H 0.167263 15 H 0.137382 16 C -0.126945 17 C -0.402185 18 H 0.121969 19 H 0.070409 20 H 0.158046 21 H 0.235442 22 H 0.119792 23 H 0.113296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.273910 2 C -0.028840 3 C -0.094477 4 H 0.000000 5 H 0.000000 6 C 0.313326 7 O -0.283189 8 C 0.309315 9 O -0.277773 10 C 0.089550 11 C 0.208782 12 C 0.023852 13 C -0.043370 14 H 0.000000 15 H 0.000000 16 C 0.065433 17 C -0.008697 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= -7.3406 Y= -0.0817 Z= -0.9147 Tot= 7.3978 N-N= 4.587547254225D+02 E-N=-8.208309019363D+02 KE=-4.649798169681D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.881 -4.892 111.543 -16.183 0.049 72.451 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 0.002606783 -0.005640929 0.004485912 2 6 0.010206380 0.061643769 0.023177867 3 6 -0.057334636 0.005108762 0.020529479 4 1 -0.010679002 -0.001905862 0.027595118 5 1 0.002906321 0.009058755 0.025574944 6 6 -0.001899713 -0.035188507 0.019857384 7 8 -0.026411421 -0.006818939 -0.006089903 8 6 0.031895734 -0.005416986 0.018855236 9 8 0.014709454 0.023134425 -0.005631943 10 6 0.016623150 0.018282764 -0.031920447 11 6 -0.054344882 -0.053261420 -0.057726908 12 6 -0.002604771 -0.081160728 0.003068043 13 6 0.102082528 0.021510523 0.013264519 14 1 -0.006463238 -0.012730595 -0.013305323 15 1 -0.001825146 0.007089816 -0.011920079 16 6 -0.081464340 0.051415480 -0.040377421 17 6 -0.020947998 0.031482387 -0.046445522 18 1 -0.013130669 -0.012109124 -0.025062953 19 1 -0.002568652 -0.003245924 0.039721035 20 1 -0.014056381 0.007145966 0.076397208 21 1 0.100808663 -0.011830959 0.010123854 22 1 0.027527930 0.015387558 -0.027029603 23 1 -0.015636095 -0.021950234 -0.017140497 ------------------------------------------------------------------- Cartesian Forces: Max 0.102082528 RMS 0.033992252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083007752 RMS 0.021547636 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 --- -0.03659 -0.01331 -0.00515 -0.00004 0.00187 Eigenvalues --- 0.00676 0.00967 0.01013 0.01356 0.01624 Eigenvalues --- 0.01733 0.01962 0.02036 0.02260 0.02552 Eigenvalues --- 0.02629 0.02783 0.02942 0.03102 0.03395 Eigenvalues --- 0.03475 0.03781 0.03992 0.04280 0.04880 Eigenvalues --- 0.05200 0.05289 0.06186 0.07759 0.08449 Eigenvalues --- 0.08716 0.09026 0.10487 0.10864 0.11504 Eigenvalues --- 0.12385 0.13928 0.15288 0.16022 0.18792 Eigenvalues --- 0.23980 0.25466 0.25952 0.26386 0.28097 Eigenvalues --- 0.28594 0.31180 0.31782 0.32049 0.32418 Eigenvalues --- 0.33341 0.33515 0.35810 0.36085 0.36774 Eigenvalues --- 0.37526 0.41292 0.43182 0.46812 0.50038 Eigenvalues --- 0.79459 1.10795 1.11494 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D12 A7 1 0.64142 0.62408 -0.11880 0.09648 -0.09479 D10 D61 D68 D67 D62 1 -0.09314 0.09146 -0.09115 -0.08842 0.08804 RFO step: Lambda0=5.277725656D-02 Lambda=-1.92869611D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.03399282 RMS(Int)= 0.00207480 Iteration 2 RMS(Cart)= 0.00187992 RMS(Int)= 0.00055505 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00055502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.03706 0.00000 -0.01288 -0.01299 2.69001 R2 2.70301 -0.03926 0.00000 -0.00821 -0.00826 2.69475 R3 2.90903 -0.04383 0.00000 -0.05463 -0.05491 2.85411 R4 2.11189 -0.01332 0.00000 -0.00703 -0.00703 2.10486 R5 2.87416 -0.02316 0.00000 -0.01698 -0.01690 2.85727 R6 4.37770 -0.07026 0.00000 0.17010 0.16995 4.54765 R7 2.11189 -0.01343 0.00000 -0.00670 -0.00670 2.10519 R8 2.87578 -0.02463 0.00000 -0.01148 -0.01151 2.86427 R9 4.25952 -0.06726 0.00000 0.05381 0.05375 4.31328 R10 2.31929 -0.01889 0.00000 -0.00253 -0.00253 2.31677 R11 2.31929 -0.01934 0.00000 -0.00271 -0.00271 2.31658 R12 2.91018 -0.06368 0.00000 -0.06630 -0.06594 2.84424 R13 2.92285 -0.03092 0.00000 -0.02679 -0.02649 2.89637 R14 2.02201 0.02375 0.00000 0.01092 0.01092 2.03293 R15 2.90847 -0.04999 0.00000 -0.04900 -0.04897 2.85950 R16 2.91018 0.00601 0.00000 -0.01320 -0.01354 2.89664 R17 2.02201 0.02800 0.00000 0.01200 0.01200 2.03400 R18 2.46432 0.06038 0.00000 0.02588 0.02630 2.49063 R19 2.07542 -0.00355 0.00000 -0.00032 -0.00032 2.07510 R20 2.07542 0.00402 0.00000 0.00261 0.00261 2.07803 R21 2.83506 0.06731 0.00000 0.00872 0.00869 2.84375 R22 2.11110 -0.00017 0.00000 -0.00421 -0.00421 2.10689 R23 2.11109 0.02335 0.00000 0.00926 0.00926 2.12035 R24 2.11090 0.02177 0.00000 0.01612 0.01612 2.12702 R25 2.11115 0.01527 0.00000 0.00041 0.00041 2.11156 A1 1.92938 -0.01560 0.00000 -0.01098 -0.01110 1.91828 A2 1.93895 0.00513 0.00000 0.01768 0.01764 1.95659 A3 1.84204 -0.00435 0.00000 0.00667 0.00649 1.84853 A4 1.81303 0.01192 0.00000 -0.00615 -0.00641 1.80662 A5 1.93656 0.00674 0.00000 0.01833 0.01781 1.95437 A6 2.23667 -0.01732 0.00000 -0.01017 -0.00999 2.22668 A7 1.64711 -0.00213 0.00000 -0.02922 -0.02909 1.61801 A8 1.93725 0.00674 0.00000 0.01451 0.01447 1.95172 A9 1.83967 -0.00654 0.00000 0.00343 0.00363 1.84330 A10 1.81816 0.01046 0.00000 0.01048 0.01030 1.82847 A11 1.93575 0.00615 0.00000 0.01783 0.01729 1.95304 A12 2.19895 -0.01737 0.00000 -0.02436 -0.02414 2.17481 A13 1.69390 0.00034 0.00000 -0.02209 -0.02222 1.67168 A14 1.90726 0.01400 0.00000 0.00089 0.00082 1.90809 A15 2.14587 -0.03089 0.00000 -0.01664 -0.01661 2.12926 A16 2.23005 0.01689 0.00000 0.01576 0.01579 2.24584 A17 1.90641 0.01249 0.00000 -0.00003 0.00009 1.90650 A18 2.14587 -0.02971 0.00000 -0.01960 -0.01965 2.12621 A19 2.23090 0.01722 0.00000 0.01963 0.01957 2.25047 A20 1.80084 -0.00712 0.00000 -0.03033 -0.03004 1.77080 A21 1.98571 -0.01435 0.00000 -0.03869 -0.03811 1.94761 A22 1.91033 -0.00258 0.00000 -0.00165 -0.00149 1.90884 A23 1.91009 0.01031 0.00000 0.03059 0.02926 1.93935 A24 1.92661 0.00583 0.00000 0.02021 0.01962 1.94623 A25 1.92659 0.00750 0.00000 0.01853 0.01766 1.94424 A26 1.73136 -0.00861 0.00000 -0.01313 -0.01260 1.71877 A27 2.02729 -0.01101 0.00000 -0.01751 -0.01735 2.00995 A28 1.92998 -0.00415 0.00000 -0.01230 -0.01258 1.91739 A29 1.87486 0.01980 0.00000 0.02719 0.02632 1.90118 A30 1.94327 -0.00249 0.00000 0.00476 0.00462 1.94789 A31 1.94520 0.00592 0.00000 0.01082 0.01071 1.95591 A32 1.90303 0.01169 0.00000 0.01634 0.01642 1.91945 A33 2.22715 -0.01696 0.00000 -0.00997 -0.01007 2.21708 A34 2.11829 0.00821 0.00000 -0.00233 -0.00245 2.11584 A35 2.14606 -0.01025 0.00000 0.00031 -0.00001 2.14605 A36 1.93197 0.00707 0.00000 0.01143 0.01157 1.94355 A37 2.16530 0.00560 0.00000 -0.00913 -0.00905 2.15624 A38 1.95805 0.01262 0.00000 0.01016 0.00990 1.96795 A39 2.20297 -0.04102 0.00000 -0.03079 -0.03054 2.17243 A40 1.48548 0.02915 0.00000 0.03301 0.03317 1.51865 A41 1.93251 0.01724 0.00000 0.01301 0.01309 1.94561 A42 1.93257 -0.00799 0.00000 -0.01596 -0.01634 1.91623 A43 1.88832 -0.00870 0.00000 -0.00919 -0.00887 1.87945 A44 1.94676 -0.02782 0.00000 -0.00017 -0.00017 1.94659 A45 1.23046 0.04083 0.00000 0.03427 0.03776 1.26821 A46 2.57243 -0.02643 0.00000 -0.07800 -0.07925 2.49318 A47 1.19483 0.08301 0.00000 0.08073 0.08234 1.27718 A48 1.91114 -0.06151 0.00000 -0.05269 -0.04854 1.86259 A49 3.14159 0.05518 0.00000 0.08057 0.08218 3.22377 A50 3.14159 -0.04635 0.00000 -0.08984 -0.08903 3.05256 D1 0.00095 -0.00093 0.00000 0.00339 0.00353 0.00448 D2 -3.14159 -0.00090 0.00000 0.00568 0.00583 -3.13576 D3 -0.00248 0.00104 0.00000 -0.00774 -0.00784 -0.01032 D4 3.14159 0.00126 0.00000 -0.00865 -0.00878 3.13281 D5 0.00106 0.00138 0.00000 -0.00203 -0.00198 -0.00093 D6 2.09810 0.00846 0.00000 0.02930 0.02933 2.12742 D7 -2.41197 0.01025 0.00000 0.00992 0.00980 -2.40217 D8 -2.09933 -0.00689 0.00000 -0.03786 -0.03788 -2.13720 D9 -0.00229 0.00019 0.00000 -0.00653 -0.00656 -0.00885 D10 1.77084 0.00198 0.00000 -0.02591 -0.02609 1.74474 D11 2.46227 -0.00712 0.00000 -0.00634 -0.00635 2.45591 D12 -1.72388 -0.00004 0.00000 0.02499 0.02496 -1.69892 D13 0.04924 0.00175 0.00000 0.00561 0.00543 0.05468 D14 0.00295 -0.00070 0.00000 0.00882 0.00896 0.01191 D15 -3.14128 -0.00102 0.00000 0.00972 0.00992 -3.13136 D16 -2.09900 -0.00792 0.00000 -0.02654 -0.02678 -2.12578 D17 1.03996 -0.00824 0.00000 -0.02563 -0.02583 1.01413 D18 1.84814 0.01046 0.00000 -0.00565 -0.00583 1.84231 D19 -1.29609 0.01014 0.00000 -0.00475 -0.00487 -1.30096 D20 1.03511 -0.00479 0.00000 -0.01002 -0.00968 1.02544 D21 -1.03255 -0.00547 0.00000 -0.00824 -0.00839 -1.04095 D22 3.08634 -0.00293 0.00000 -0.00327 -0.00326 3.08308 D23 -2.94908 0.00091 0.00000 0.00062 0.00073 -2.94835 D24 1.26644 0.00022 0.00000 0.00240 0.00201 1.26845 D25 -0.89785 0.00276 0.00000 0.00737 0.00714 -0.89071 D26 -0.83586 -0.00152 0.00000 -0.00775 -0.00755 -0.84341 D27 -2.90352 -0.00221 0.00000 -0.00598 -0.00627 -2.90979 D28 1.21537 0.00033 0.00000 -0.00100 -0.00114 1.21423 D29 0.00092 0.00044 0.00000 0.00221 0.00214 0.00306 D30 -3.13967 0.00045 0.00000 -0.00019 -0.00034 -3.14001 D31 2.09895 0.00790 0.00000 0.03133 0.03161 2.13056 D32 -1.04164 0.00791 0.00000 0.02893 0.02913 -1.01250 D33 -1.86411 -0.00936 0.00000 -0.00243 -0.00228 -1.86639 D34 1.27849 -0.00935 0.00000 -0.00483 -0.00476 1.27373 D35 -1.03417 -0.00096 0.00000 -0.00799 -0.00784 -1.04201 D36 0.96726 0.01275 0.00000 0.00908 0.00867 0.97593 D37 -3.07689 0.00775 0.00000 -0.00216 -0.00230 -3.07920 D38 2.98352 -0.00727 0.00000 -0.01983 -0.01936 2.96415 D39 -1.29824 0.00644 0.00000 -0.00276 -0.00285 -1.30109 D40 0.94079 0.00144 0.00000 -0.01400 -0.01382 0.92697 D41 0.84901 -0.00554 0.00000 -0.00891 -0.00878 0.84022 D42 2.85043 0.00818 0.00000 0.00816 0.00774 2.85817 D43 -1.19372 0.00318 0.00000 -0.00308 -0.00324 -1.19696 D44 -1.13840 0.01044 0.00000 0.00930 0.00910 -1.12930 D45 2.28393 -0.00341 0.00000 -0.00705 -0.00709 2.27684 D46 0.98124 -0.00524 0.00000 -0.03780 -0.03823 0.94301 D47 -1.87961 -0.01909 0.00000 -0.05415 -0.05442 -1.93404 D48 3.10503 0.01461 0.00000 0.01834 0.01843 3.12346 D49 0.24418 0.00076 0.00000 0.00198 0.00223 0.24641 D50 1.04469 -0.00290 0.00000 -0.00226 -0.00235 1.04234 D51 -1.40882 0.00519 0.00000 0.00254 0.00229 -1.40653 D52 2.97173 0.00098 0.00000 -0.00560 -0.00550 2.96622 D53 -0.95921 0.00777 0.00000 0.03853 0.03894 -0.92028 D54 2.87046 0.01586 0.00000 0.04333 0.04358 2.91404 D55 0.96783 0.01165 0.00000 0.03519 0.03578 1.00361 D56 -3.08302 -0.01107 0.00000 -0.01862 -0.01882 -3.10184 D57 0.74666 -0.00298 0.00000 -0.01382 -0.01418 0.73248 D58 -1.15598 -0.00719 0.00000 -0.02195 -0.02198 -1.17796 D59 1.24958 -0.00780 0.00000 0.02257 0.02270 1.27227 D60 -2.18107 0.00202 0.00000 0.03035 0.03038 -2.15069 D61 -0.86671 0.00096 0.00000 0.03788 0.03816 -0.82856 D62 1.98583 0.01078 0.00000 0.04565 0.04584 2.03166 D63 -3.00099 -0.01791 0.00000 0.00358 0.00364 -2.99735 D64 -0.14845 -0.00809 0.00000 0.01135 0.01133 -0.13712 D65 -1.10528 -0.00247 0.00000 -0.02863 -0.02864 -1.13392 D66 2.64408 0.01708 0.00000 0.04908 0.04855 2.69263 D67 0.81327 -0.00607 0.00000 -0.03640 -0.03659 0.77668 D68 -1.72056 0.01348 0.00000 0.04131 0.04060 -1.67996 D69 2.94634 0.00762 0.00000 -0.00580 -0.00562 2.94072 D70 0.41251 0.02716 0.00000 0.07190 0.07157 0.48408 D71 -0.05768 -0.00182 0.00000 0.00090 0.00080 -0.05688 D72 -2.87156 -0.01266 0.00000 -0.01155 -0.01143 -2.88299 D73 2.82392 0.00615 0.00000 0.01432 0.01419 2.83811 D74 0.01004 -0.00469 0.00000 0.00187 0.00196 0.01200 D75 0.02203 0.00155 0.00000 0.00000 0.00012 0.02215 D76 1.54389 0.02699 0.00000 0.03940 0.03934 1.58323 D77 -3.11956 0.04790 0.00000 0.08984 0.08915 -3.03041 D78 2.58392 -0.02883 0.00000 -0.02182 -0.02155 2.56237 D79 -2.17741 -0.00339 0.00000 0.01758 0.01766 -2.15974 D80 -0.55767 0.01752 0.00000 0.06803 0.06748 -0.49020 D81 -1.60475 -0.03368 0.00000 -0.03527 -0.03490 -1.63964 D82 -0.08289 -0.00823 0.00000 0.00413 0.00432 -0.07857 D83 1.53685 0.01267 0.00000 0.05457 0.05413 1.59098 Item Value Threshold Converged? Maximum Force 0.083008 0.000450 NO RMS Force 0.021548 0.000300 NO Maximum Displacement 0.236035 0.001800 NO RMS Displacement 0.034155 0.001200 NO Predicted change in Energy=-4.698973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.465499 3.644396 -1.891115 2 6 0 -0.888418 1.593579 -0.795062 3 6 0 0.317923 2.501877 -0.766040 4 1 0 -0.671514 0.624680 -1.299880 5 1 0 1.201845 2.032216 -1.255060 6 6 0 -0.110793 3.772190 -1.473052 7 8 0 0.542367 4.787203 -1.687898 8 6 0 -1.975068 2.370101 -1.503831 9 8 0 -3.128289 2.033655 -1.748105 10 6 0 -1.897749 1.930173 1.363471 11 6 0 0.321427 3.397302 1.333472 12 6 0 -2.167877 3.410649 1.339674 13 6 0 -1.030747 4.075079 1.289196 14 1 0 -3.111298 3.914801 1.587882 15 1 0 -0.946173 5.151488 1.497556 16 6 0 -0.936361 1.562475 2.499109 17 6 0 0.328924 2.376810 2.477205 18 1 0 -0.746344 0.522487 2.853178 19 1 0 -1.677547 2.030843 3.199289 20 1 0 0.793039 3.324086 2.869856 21 1 0 0.456314 1.602662 3.272834 22 1 0 1.120521 4.112617 1.424563 23 1 0 -2.810309 1.363598 1.422869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.395872 0.000000 3 C 2.398277 1.510332 0.000000 4 H 3.177838 1.113846 2.188112 0.000000 5 H 3.180945 2.184765 1.114019 2.343638 0.000000 6 C 1.423494 2.410543 1.515704 3.201752 2.190444 7 O 2.319231 3.611583 2.474452 4.353236 2.865695 8 C 1.426000 1.512001 2.412365 2.188000 3.204501 9 O 2.319442 2.473657 3.613870 2.867379 4.358114 10 C 3.703746 2.406515 3.125839 3.209580 4.058892 11 C 3.694878 3.041019 2.282487 3.950684 3.055992 12 C 3.314509 3.081535 3.382174 4.119220 4.470766 13 C 3.238653 3.243798 2.918539 4.328696 3.953604 14 H 3.858133 4.000961 4.392819 5.011648 5.498149 15 H 3.744879 4.232983 3.707053 5.328515 4.681958 16 C 4.887580 3.294667 3.621726 3.921978 4.345844 17 C 4.889678 3.578143 3.245675 4.282196 3.848446 18 H 5.724667 3.804876 4.260209 4.154988 4.790860 19 H 5.344224 4.094969 4.464035 4.819950 5.303973 20 H 5.279246 4.387890 3.757859 5.178648 4.341771 21 H 5.876088 4.284410 4.140078 4.810214 4.608921 22 H 4.230893 3.912560 2.835029 4.774901 3.393385 23 H 4.241821 2.943769 3.984073 3.540312 4.869880 6 7 8 9 10 6 C 0.000000 7 O 1.225980 0.000000 8 C 2.332879 3.494817 0.000000 9 O 3.493343 4.589049 1.225881 0.000000 10 C 3.825194 4.840211 2.901886 3.347663 0.000000 11 C 2.864251 3.333064 3.792007 4.822467 2.660472 12 C 3.503389 4.290282 3.034047 3.514667 1.505107 13 C 2.927127 3.441642 3.405832 4.218091 2.314699 14 H 4.288670 4.984084 3.638105 3.829858 2.337052 15 H 3.380064 3.534908 4.219368 5.001683 3.361598 16 C 4.619790 5.487853 4.213633 4.802644 1.532691 17 C 4.212478 4.817015 4.599682 5.470222 2.529420 18 H 5.448005 6.361600 4.889475 5.397138 2.350860 19 H 5.226642 6.034082 4.724718 5.155712 1.851716 20 H 4.458538 4.793398 5.263235 6.194158 3.384159 21 H 5.248990 5.895555 5.414528 6.184252 3.048696 22 H 3.166733 3.236780 4.603752 5.695639 3.725151 23 H 4.634120 5.713001 3.205660 3.256557 1.075779 11 12 13 14 15 11 C 0.000000 12 C 2.489348 0.000000 13 C 1.513181 1.317983 0.000000 14 H 3.480824 1.098098 2.107983 0.000000 15 H 2.170461 2.132605 1.099647 2.495059 0.000000 16 C 2.511439 2.505328 2.790336 3.330785 3.726152 17 C 1.532836 2.932034 2.478748 3.871879 3.206933 18 H 3.422601 3.557097 3.892022 4.324556 4.827555 19 H 3.056858 2.366952 2.871534 2.863839 3.628943 20 H 1.608805 3.334063 2.527583 4.151657 2.871839 21 H 2.645761 3.727239 3.501288 4.573063 4.208651 22 H 1.076348 3.363559 2.155850 4.239587 2.314261 23 H 3.735199 2.147105 3.246049 2.574191 4.222403 16 17 18 19 20 16 C 0.000000 17 C 1.504848 0.000000 18 H 1.114920 2.176252 0.000000 19 H 1.122042 2.160330 1.806121 0.000000 20 H 2.496307 1.125570 3.196707 2.807989 0.000000 21 H 1.593678 1.117389 1.670113 2.177639 1.799743 22 H 3.447990 2.178923 4.291289 3.913135 1.678659 23 H 2.170144 3.463093 2.648246 2.209985 4.349874 21 22 23 21 H 0.000000 22 H 3.187029 0.000000 23 H 3.761695 4.796722 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 2.135632 0.041538 0.452918 2 6 0 0.585217 0.733779 -1.237414 3 6 0 0.601777 -0.775988 -1.199558 4 1 0 0.853316 1.130802 -2.242973 5 1 0 0.878667 -1.212020 -2.186598 6 6 0 1.597732 -1.146054 -0.118594 7 8 0 1.937427 -2.261219 0.260936 8 6 0 1.558786 1.185875 -0.172557 9 8 0 1.861804 2.326105 0.160372 10 6 0 -1.327123 1.308963 0.105505 11 6 0 -1.257115 -1.348287 -0.005095 12 6 0 -0.970939 0.671490 1.421600 13 6 0 -0.918735 -0.638646 1.287819 14 1 0 -0.999791 1.141783 2.413473 15 1 0 -0.911806 -1.336426 2.137689 16 6 0 -2.617785 0.711686 -0.465978 17 6 0 -2.577720 -0.790410 -0.547644 18 1 0 -3.195961 1.151171 -1.311917 19 1 0 -3.116806 1.027127 0.488199 20 1 0 -2.820385 -1.726929 0.027643 21 1 0 -3.523687 -0.464605 -1.045194 22 1 0 -1.292851 -2.415972 0.126423 23 1 0 -1.394176 2.379245 0.190949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2063322 0.7879269 0.6085100 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 459.2018028428 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) = 0.260943388549 A.U. after 16 cycles Convg = 0.4929D-08 -V/T = 1.0056 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 0.001552320 -0.003419738 0.003290280 2 6 0.011677813 0.054639007 0.015243923 3 6 -0.051945599 0.002378169 0.015027574 4 1 -0.010738196 -0.003714206 0.026805459 5 1 0.004706239 0.008679883 0.025295583 6 6 -0.000190167 -0.028124271 0.018440645 7 8 -0.021625768 -0.004785816 -0.005948134 8 6 0.025172082 -0.006193344 0.018010754 9 8 0.011169497 0.019400599 -0.005332779 10 6 0.009021385 0.014794147 -0.024612740 11 6 -0.044391077 -0.046137917 -0.050067596 12 6 0.002908948 -0.068389593 0.005395809 13 6 0.087973053 0.018512741 0.013932784 14 1 -0.006259668 -0.011035992 -0.013794254 15 1 -0.002330253 0.006003803 -0.012957953 16 6 -0.069020643 0.051817867 -0.028099544 17 6 -0.023504887 0.025998008 -0.033398254 18 1 -0.010375410 -0.008791735 -0.021836036 19 1 0.000736249 -0.004738716 0.034341444 20 1 -0.017759113 0.001540715 0.068157935 21 1 0.090775013 -0.008740134 -0.006516234 22 1 0.024370701 0.010284922 -0.024890352 23 1 -0.011922520 -0.019978397 -0.016488313 ------------------------------------------------------------------- Cartesian Forces: Max 0.090775013 RMS 0.029498583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074620513 RMS 0.018910153 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 --- -0.04598 -0.01107 -0.00220 0.00064 0.00219 Eigenvalues --- 0.00678 0.00967 0.01013 0.01349 0.01623 Eigenvalues --- 0.01731 0.01964 0.02035 0.02263 0.02563 Eigenvalues --- 0.02633 0.02770 0.02945 0.03110 0.03390 Eigenvalues --- 0.03480 0.03780 0.03989 0.04276 0.04880 Eigenvalues --- 0.05200 0.05313 0.06186 0.07799 0.08444 Eigenvalues --- 0.08716 0.09026 0.10485 0.10863 0.11512 Eigenvalues --- 0.12383 0.13935 0.15299 0.16020 0.18763 Eigenvalues --- 0.23972 0.25471 0.25950 0.26382 0.28098 Eigenvalues --- 0.28606 0.31179 0.31764 0.32071 0.32419 Eigenvalues --- 0.33341 0.33515 0.35813 0.36092 0.36776 Eigenvalues --- 0.37521 0.41295 0.43178 0.46821 0.50043 Eigenvalues --- 0.79386 1.10795 1.11495 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D61 D62 1 -0.65874 -0.59419 0.12452 -0.09717 -0.09569 A7 D10 D67 D12 D8 1 0.09347 0.09339 0.09319 -0.09291 0.09045 RFO step: Lambda0=2.992370622D-02 Lambda=-1.74972551D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.03743244 RMS(Int)= 0.00222524 Iteration 2 RMS(Cart)= 0.00207043 RMS(Int)= 0.00061246 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00061242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69001 -0.02949 0.00000 -0.01386 -0.01397 2.67604 R2 2.69475 -0.03095 0.00000 -0.00415 -0.00417 2.69058 R3 2.85411 -0.03760 0.00000 -0.04901 -0.04936 2.80475 R4 2.10486 -0.01101 0.00000 -0.00658 -0.00658 2.09828 R5 2.85727 -0.01859 0.00000 -0.01664 -0.01654 2.84073 R6 4.54765 -0.05932 0.00000 0.17716 0.17688 4.72454 R7 2.10519 -0.01103 0.00000 -0.00573 -0.00573 2.09947 R8 2.86427 -0.01942 0.00000 -0.00495 -0.00500 2.85926 R9 4.31328 -0.06012 0.00000 -0.03060 -0.03056 4.28271 R10 2.31677 -0.01444 0.00000 -0.00237 -0.00237 2.31440 R11 2.31658 -0.01477 0.00000 -0.00254 -0.00254 2.31404 R12 2.84424 -0.05433 0.00000 -0.06189 -0.06141 2.78283 R13 2.89637 -0.02584 0.00000 -0.02513 -0.02467 2.87170 R14 2.03293 0.01973 0.00000 0.00985 0.00985 2.04278 R15 2.85950 -0.04317 0.00000 -0.04381 -0.04388 2.81561 R16 2.89664 0.00322 0.00000 -0.00899 -0.00943 2.88721 R17 2.03400 0.02282 0.00000 0.01092 0.01092 2.04493 R18 2.49063 0.05038 0.00000 0.02643 0.02684 2.51747 R19 2.07510 -0.00281 0.00000 -0.00032 -0.00032 2.07478 R20 2.07803 0.00324 0.00000 0.00200 0.00200 2.08003 R21 2.84375 0.05218 0.00000 0.00484 0.00490 2.84865 R22 2.10689 -0.00050 0.00000 -0.00345 -0.00345 2.10345 R23 2.12035 0.01897 0.00000 0.00838 0.00838 2.12874 R24 2.12702 0.01775 0.00000 0.01066 0.01066 2.13767 R25 2.11156 0.01176 0.00000 -0.00004 -0.00004 2.11152 A1 1.91828 -0.01299 0.00000 -0.00938 -0.00951 1.90878 A2 1.95659 0.00558 0.00000 0.01885 0.01882 1.97542 A3 1.84853 -0.00301 0.00000 0.00702 0.00677 1.85531 A4 1.80662 0.00993 0.00000 -0.01313 -0.01352 1.79311 A5 1.95437 0.00597 0.00000 0.01577 0.01528 1.96965 A6 2.22668 -0.01638 0.00000 -0.00812 -0.00791 2.21877 A7 1.61801 -0.00223 0.00000 -0.02421 -0.02395 1.59406 A8 1.95172 0.00712 0.00000 0.01346 0.01344 1.96516 A9 1.84330 -0.00484 0.00000 0.00223 0.00250 1.84580 A10 1.82847 0.00854 0.00000 0.01811 0.01796 1.84643 A11 1.95304 0.00555 0.00000 0.01485 0.01431 1.96735 A12 2.17481 -0.01649 0.00000 -0.03329 -0.03306 2.14175 A13 1.67168 -0.00010 0.00000 -0.01475 -0.01493 1.65675 A14 1.90809 0.01100 0.00000 0.00025 0.00013 1.90822 A15 2.12926 -0.02613 0.00000 -0.01335 -0.01330 2.11596 A16 2.24584 0.01513 0.00000 0.01310 0.01316 2.25900 A17 1.90650 0.00985 0.00000 -0.00029 -0.00017 1.90633 A18 2.12621 -0.02536 0.00000 -0.01999 -0.02005 2.10616 A19 2.25047 0.01551 0.00000 0.02029 0.02022 2.27070 A20 1.77080 -0.00687 0.00000 -0.03294 -0.03267 1.73813 A21 1.94761 -0.01402 0.00000 -0.04710 -0.04645 1.90116 A22 1.90884 -0.00272 0.00000 0.00285 0.00311 1.91195 A23 1.93935 0.00923 0.00000 0.03042 0.02882 1.96817 A24 1.94623 0.00581 0.00000 0.02196 0.02123 1.96746 A25 1.94424 0.00696 0.00000 0.01937 0.01832 1.96257 A26 1.71877 -0.00690 0.00000 -0.00045 0.00019 1.71896 A27 2.00995 -0.01093 0.00000 -0.01248 -0.01246 1.99748 A28 1.91739 -0.00416 0.00000 -0.01527 -0.01569 1.90171 A29 1.90118 0.01762 0.00000 0.02241 0.02153 1.92271 A30 1.94789 -0.00236 0.00000 -0.00005 0.00005 1.94794 A31 1.95591 0.00558 0.00000 0.00583 0.00592 1.96183 A32 1.91945 0.01043 0.00000 0.01519 0.01548 1.93493 A33 2.21708 -0.01472 0.00000 -0.00992 -0.01011 2.20696 A34 2.11584 0.00680 0.00000 -0.00151 -0.00173 2.11411 A35 2.14605 -0.00887 0.00000 -0.00154 -0.00185 2.14420 A36 1.94355 0.00734 0.00000 0.01397 0.01410 1.95764 A37 2.15624 0.00371 0.00000 -0.00945 -0.00936 2.14688 A38 1.96795 0.01056 0.00000 0.00698 0.00690 1.97485 A39 2.17243 -0.03556 0.00000 -0.02861 -0.02840 2.14403 A40 1.51865 0.02792 0.00000 0.03320 0.03321 1.55186 A41 1.94561 0.01454 0.00000 0.01225 0.01218 1.95778 A42 1.91623 -0.00836 0.00000 -0.01339 -0.01368 1.90255 A43 1.87945 -0.00719 0.00000 -0.00861 -0.00828 1.87117 A44 1.94659 -0.02194 0.00000 0.00188 0.00192 1.94851 A45 1.26821 0.03788 0.00000 0.04343 0.04717 1.31538 A46 2.49318 -0.02827 0.00000 -0.08094 -0.08238 2.41080 A47 1.27718 0.07462 0.00000 0.08218 0.08379 1.36097 A48 1.86259 -0.04926 0.00000 -0.04441 -0.03994 1.82265 A49 3.22377 0.05268 0.00000 0.08406 0.08571 3.30948 A50 3.05256 -0.04432 0.00000 -0.09198 -0.09104 2.96152 D1 0.00448 -0.00024 0.00000 0.00348 0.00361 0.00809 D2 -3.13576 -0.00020 0.00000 0.00448 0.00465 -3.13111 D3 -0.01032 0.00036 0.00000 -0.01060 -0.01070 -0.02102 D4 3.13281 0.00051 0.00000 -0.01053 -0.01067 3.12214 D5 -0.00093 0.00113 0.00000 -0.00297 -0.00285 -0.00378 D6 2.12742 0.00892 0.00000 0.02442 0.02449 2.15191 D7 -2.40217 0.01010 0.00000 0.01514 0.01506 -2.38711 D8 -2.13720 -0.00755 0.00000 -0.03828 -0.03831 -2.17551 D9 -0.00885 0.00024 0.00000 -0.01089 -0.01097 -0.01982 D10 1.74474 0.00142 0.00000 -0.02017 -0.02040 1.72435 D11 2.45591 -0.00746 0.00000 -0.01003 -0.01011 2.44580 D12 -1.69892 0.00032 0.00000 0.01736 0.01723 -1.68169 D13 0.05468 0.00151 0.00000 0.00808 0.00780 0.06247 D14 0.01191 -0.00026 0.00000 0.01347 0.01365 0.02556 D15 -3.13136 -0.00047 0.00000 0.01334 0.01356 -3.11780 D16 -2.12578 -0.00869 0.00000 -0.02376 -0.02395 -2.14973 D17 1.01413 -0.00890 0.00000 -0.02389 -0.02403 0.99010 D18 1.84231 0.00908 0.00000 -0.00686 -0.00711 1.83520 D19 -1.30096 0.00887 0.00000 -0.00699 -0.00719 -1.30815 D20 1.02544 -0.00416 0.00000 -0.01331 -0.01271 1.01273 D21 -1.04095 -0.00482 0.00000 -0.00935 -0.00963 -1.05058 D22 3.08308 -0.00214 0.00000 -0.00375 -0.00374 3.07934 D23 -2.94835 0.00062 0.00000 -0.00753 -0.00718 -2.95553 D24 1.26845 -0.00004 0.00000 -0.00358 -0.00410 1.26434 D25 -0.89071 0.00264 0.00000 0.00202 0.00179 -0.88892 D26 -0.84341 -0.00167 0.00000 -0.01253 -0.01213 -0.85554 D27 -2.90979 -0.00233 0.00000 -0.00857 -0.00906 -2.91885 D28 1.21423 0.00035 0.00000 -0.00297 -0.00316 1.21107 D29 0.00306 0.00002 0.00000 0.00495 0.00490 0.00796 D30 -3.14001 -0.00007 0.00000 0.00384 0.00372 -3.13628 D31 2.13056 0.00882 0.00000 0.03146 0.03171 2.16227 D32 -1.01250 0.00873 0.00000 0.03035 0.03053 -0.98197 D33 -1.86639 -0.00803 0.00000 -0.00983 -0.00969 -1.87608 D34 1.27373 -0.00812 0.00000 -0.01095 -0.01087 1.26287 D35 -1.04201 -0.00124 0.00000 -0.01143 -0.01131 -1.05332 D36 0.97593 0.01105 0.00000 0.00969 0.00908 0.98501 D37 -3.07920 0.00615 0.00000 -0.00584 -0.00607 -3.08527 D38 2.96415 -0.00641 0.00000 -0.02144 -0.02090 2.94326 D39 -1.30109 0.00589 0.00000 -0.00032 -0.00050 -1.30159 D40 0.92697 0.00099 0.00000 -0.01585 -0.01566 0.91131 D41 0.84022 -0.00473 0.00000 -0.01019 -0.01005 0.83017 D42 2.85817 0.00756 0.00000 0.01093 0.01034 2.86850 D43 -1.19696 0.00266 0.00000 -0.00459 -0.00482 -1.20178 D44 -1.12930 0.00877 0.00000 0.01968 0.01953 -1.10977 D45 2.27684 -0.00351 0.00000 0.00347 0.00343 2.28026 D46 0.94301 -0.00720 0.00000 -0.03965 -0.04007 0.90295 D47 -1.93404 -0.01948 0.00000 -0.05585 -0.05618 -1.99021 D48 3.12346 0.01317 0.00000 0.02492 0.02509 -3.13463 D49 0.24641 0.00089 0.00000 0.00872 0.00898 0.25539 D50 1.04234 -0.00234 0.00000 -0.01220 -0.01230 1.03004 D51 -1.40653 0.00588 0.00000 -0.00425 -0.00459 -1.41112 D52 2.96622 0.00154 0.00000 -0.01188 -0.01188 2.95434 D53 -0.92028 0.00878 0.00000 0.03757 0.03804 -0.88224 D54 2.91404 0.01700 0.00000 0.04552 0.04575 2.95979 D55 1.00361 0.01267 0.00000 0.03789 0.03846 1.04207 D56 -3.10184 -0.01092 0.00000 -0.02837 -0.02854 -3.13038 D57 0.73248 -0.00270 0.00000 -0.02041 -0.02083 0.71165 D58 -1.17796 -0.00703 0.00000 -0.02805 -0.02812 -1.20607 D59 1.27227 -0.00598 0.00000 0.02671 0.02689 1.29916 D60 -2.15069 0.00295 0.00000 0.03634 0.03644 -2.11425 D61 -0.82856 0.00303 0.00000 0.03255 0.03267 -0.79589 D62 2.03166 0.01196 0.00000 0.04219 0.04222 2.07388 D63 -2.99735 -0.01503 0.00000 0.00918 0.00927 -2.98808 D64 -0.13712 -0.00610 0.00000 0.01881 0.01882 -0.11831 D65 -1.13392 -0.00335 0.00000 -0.04032 -0.04037 -1.17429 D66 2.69263 0.01766 0.00000 0.03623 0.03535 2.72798 D67 0.77668 -0.00668 0.00000 -0.03361 -0.03359 0.74308 D68 -1.67996 0.01433 0.00000 0.04294 0.04213 -1.63783 D69 2.94072 0.00683 0.00000 -0.01353 -0.01335 2.92736 D70 0.48408 0.02784 0.00000 0.06302 0.06236 0.54644 D71 -0.05688 -0.00114 0.00000 0.00766 0.00746 -0.04942 D72 -2.88299 -0.01136 0.00000 -0.00705 -0.00699 -2.88999 D73 2.83811 0.00644 0.00000 0.02106 0.02090 2.85901 D74 0.01200 -0.00377 0.00000 0.00636 0.00644 0.01844 D75 0.02215 0.00145 0.00000 -0.00052 -0.00039 0.02176 D76 1.58323 0.02615 0.00000 0.04485 0.04477 1.62799 D77 -3.03041 0.04577 0.00000 0.09146 0.09065 -2.93976 D78 2.56237 -0.02602 0.00000 -0.02388 -0.02360 2.53877 D79 -2.15974 -0.00132 0.00000 0.02149 0.02156 -2.13819 D80 -0.49020 0.01830 0.00000 0.06810 0.06744 -0.42275 D81 -1.63964 -0.03124 0.00000 -0.03560 -0.03524 -1.67488 D82 -0.07857 -0.00654 0.00000 0.00977 0.00992 -0.06865 D83 1.59098 0.01307 0.00000 0.05638 0.05581 1.64679 Item Value Threshold Converged? Maximum Force 0.074621 0.000450 NO RMS Force 0.018910 0.000300 NO Maximum Displacement 0.233638 0.001800 NO RMS Displacement 0.037639 0.001200 NO Predicted change in Energy=-4.849942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.460110 3.642324 -1.880566 2 6 0 -0.863748 1.592674 -0.812995 3 6 0 0.312124 2.496659 -0.758073 4 1 0 -0.644793 0.619861 -1.301459 5 1 0 1.219337 2.045106 -1.213445 6 6 0 -0.116902 3.771423 -1.451073 7 8 0 0.518523 4.798735 -1.653124 8 6 0 -1.954710 2.361050 -1.505206 9 8 0 -3.108302 2.037891 -1.758756 10 6 0 -1.941630 1.954415 1.413639 11 6 0 0.303492 3.394133 1.322948 12 6 0 -2.176000 3.406371 1.339689 13 6 0 -1.023179 4.069874 1.265557 14 1 0 -3.117560 3.927092 1.558230 15 1 0 -0.944077 5.154976 1.432433 16 6 0 -0.956610 1.572587 2.505996 17 6 0 0.323120 2.367570 2.454364 18 1 0 -0.784415 0.519394 2.822409 19 1 0 -1.648121 2.039208 3.262985 20 1 0 0.749254 3.308764 2.915011 21 1 0 0.579950 1.560123 3.182777 22 1 0 1.111923 4.109242 1.400792 23 1 0 -2.859192 1.385498 1.467980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.386718 0.000000 3 C 2.390263 1.484210 0.000000 4 H 3.183613 1.110362 2.175622 0.000000 5 H 3.189920 2.168939 1.110990 2.348201 0.000000 6 C 1.416100 2.389952 1.513056 3.198969 2.195945 7 O 2.303042 3.591004 2.478562 4.352006 2.875227 8 C 1.423793 1.503249 2.390635 2.188410 3.203048 9 O 2.303385 2.476026 3.593210 2.879029 4.361866 10 C 3.732651 2.500117 3.176440 3.291592 4.111144 11 C 3.665296 3.028193 2.266314 3.934888 3.015284 12 C 3.307297 3.105729 3.379193 4.133389 4.460924 13 C 3.204965 3.237641 2.890176 4.316867 3.908199 14 H 3.827996 4.018940 4.378828 5.022965 5.480212 15 H 3.678365 4.211698 3.666471 5.303868 4.620857 16 C 4.876397 3.320350 3.621842 3.937211 4.335004 17 C 4.857626 3.561566 3.215048 4.254121 3.789461 18 H 5.685704 3.791357 4.234599 4.127454 4.757199 19 H 5.390867 4.174715 4.496747 4.884196 5.316087 20 H 5.290568 4.409622 3.787102 5.191550 4.343036 21 H 5.842504 4.248708 4.059449 4.742622 4.468869 22 H 4.195316 3.890661 2.810836 4.750157 3.332632 23 H 4.273577 3.037691 4.030787 3.627611 4.925396 6 7 8 9 10 6 C 0.000000 7 O 1.224728 0.000000 8 C 2.317244 3.475783 0.000000 9 O 3.471064 4.559307 1.224539 0.000000 10 C 3.851977 4.852580 2.947062 3.381151 0.000000 11 C 2.830949 3.297900 3.763667 4.793395 2.668630 12 C 3.487334 4.260992 3.038929 3.513159 1.472608 13 C 2.879321 3.380352 3.385994 4.197995 2.310984 14 H 4.252538 4.928859 3.631714 3.817272 2.301124 15 H 3.303489 3.433186 4.178172 4.958204 3.352470 16 C 4.604170 5.466472 4.208042 4.799416 1.519639 17 C 4.173351 4.777049 4.568013 5.443687 2.526440 18 H 5.411462 6.327780 4.846601 5.356618 2.320144 19 H 5.250480 6.039657 4.788865 5.229724 1.874412 20 H 4.475150 4.810520 5.267627 6.191927 3.365893 21 H 5.181507 5.820508 5.389171 6.184676 3.105428 22 H 3.123662 3.186522 4.572224 5.664234 3.737329 23 H 4.661938 5.727166 3.257242 3.301439 1.080991 11 12 13 14 15 11 C 0.000000 12 C 2.479579 0.000000 13 C 1.489959 1.332188 0.000000 14 H 3.470302 1.097928 2.119545 0.000000 15 H 2.160783 2.140994 1.100705 2.499511 0.000000 16 C 2.511073 2.491977 2.789186 3.333415 3.739813 17 C 1.527848 2.926980 2.474596 3.882453 3.227966 18 H 3.419949 3.531233 3.884161 4.319041 4.842122 19 H 3.067305 2.418028 2.916140 2.937609 3.681658 20 H 1.655492 3.323895 2.538012 4.144325 2.910997 21 H 2.626592 3.794847 3.541836 4.681161 4.278940 22 H 1.082128 3.362766 2.139743 4.236330 2.306880 23 H 3.749430 2.137087 3.258496 2.556286 4.228227 16 17 18 19 20 16 C 0.000000 17 C 1.507438 0.000000 18 H 1.113097 2.185828 0.000000 19 H 1.126479 2.155802 1.802756 0.000000 20 H 2.468111 1.131209 3.184542 2.735007 0.000000 21 H 1.679049 1.117370 1.753419 2.280407 1.777107 22 H 3.454695 2.183036 4.301640 3.920542 1.750758 23 H 2.175385 3.473403 2.624750 2.261874 4.337480 21 22 23 21 H 0.000000 22 H 3.155388 0.000000 23 H 3.846911 4.815917 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 2.126330 0.047867 0.449269 2 6 0 0.599142 0.716845 -1.258532 3 6 0 0.601334 -0.766267 -1.201467 4 1 0 0.848851 1.115961 -2.264145 5 1 0 0.849787 -1.230719 -2.179656 6 6 0 1.585854 -1.134111 -0.113005 7 8 0 1.923496 -2.240620 0.288983 8 6 0 1.552119 1.181511 -0.192852 9 8 0 1.860394 2.316113 0.149406 10 6 0 -1.370709 1.320080 0.157935 11 6 0 -1.235498 -1.340171 -0.004445 12 6 0 -0.973093 0.672769 1.419468 13 6 0 -0.892504 -0.648543 1.269911 14 1 0 -0.973219 1.132163 2.416665 15 1 0 -0.839616 -1.346052 2.119756 16 6 0 -2.621108 0.706175 -0.449457 17 6 0 -2.549394 -0.795326 -0.562245 18 1 0 -3.165213 1.166168 -1.304642 19 1 0 -3.183681 0.977230 0.488091 20 1 0 -2.850432 -1.700997 0.045019 21 1 0 -3.452725 -0.558717 -1.175862 22 1 0 -1.253641 -2.415202 0.117958 23 1 0 -1.438743 2.395514 0.243687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2123729 0.7915347 0.6133336 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 459.9212036394 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) = 0.212515211970 A.U. after 16 cycles Convg = 0.8155D-08 -V/T = 1.0046 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 0.000486678 -0.001851502 0.002198086 2 6 0.015066224 0.047782519 0.004548651 3 6 -0.046617010 -0.001450308 0.006961561 4 1 -0.010852808 -0.005463240 0.026201094 5 1 0.006167628 0.008434574 0.025358944 6 6 0.001296145 -0.021026585 0.017648012 7 8 -0.017208339 -0.003341351 -0.005910744 8 6 0.018010565 -0.006311442 0.017525951 9 8 0.008361476 0.015934839 -0.005039491 10 6 -0.000090840 0.013013035 -0.013759987 11 6 -0.036883355 -0.037257475 -0.039691647 12 6 0.005140640 -0.057728037 0.006874667 13 6 0.077782276 0.016242762 0.013591025 14 1 -0.006111132 -0.009444971 -0.014423926 15 1 -0.002788130 0.004949207 -0.013960485 16 6 -0.056334651 0.049326761 -0.017829023 17 6 -0.022475238 0.021671996 -0.021807692 18 1 -0.007677291 -0.006467656 -0.018623811 19 1 0.003016547 -0.005811435 0.028772724 20 1 -0.019134170 -0.003741320 0.058892495 21 1 0.078190558 -0.005156290 -0.019682534 22 1 0.021406564 0.005788864 -0.022383611 23 1 -0.008752339 -0.018092945 -0.015460259 ------------------------------------------------------------------- Cartesian Forces: Max 0.078190558 RMS 0.025344592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.065891013 RMS 0.016402447 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 --- -0.06010 -0.00885 -0.00058 0.00164 0.00658 Eigenvalues --- 0.00876 0.00967 0.01015 0.01352 0.01622 Eigenvalues --- 0.01726 0.01970 0.02034 0.02272 0.02597 Eigenvalues --- 0.02659 0.02751 0.02955 0.03142 0.03376 Eigenvalues --- 0.03498 0.03778 0.03984 0.04267 0.04879 Eigenvalues --- 0.05197 0.05371 0.06207 0.07870 0.08441 Eigenvalues --- 0.08717 0.09022 0.10481 0.10861 0.11514 Eigenvalues --- 0.12377 0.13936 0.15318 0.16006 0.18729 Eigenvalues --- 0.23958 0.25472 0.25941 0.26371 0.28100 Eigenvalues --- 0.28624 0.31178 0.31739 0.32106 0.32421 Eigenvalues --- 0.33340 0.33514 0.35818 0.36101 0.36778 Eigenvalues --- 0.37508 0.41301 0.43167 0.46842 0.50018 Eigenvalues --- 0.79319 1.10795 1.11496 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D47 D62 1 -0.70229 -0.51307 0.12908 0.10402 -0.10253 D61 D8 D67 R12 D10 1 -0.09996 0.09868 0.09690 0.09201 0.09057 RFO step: Lambda0=6.524902363D-03 Lambda=-1.53485440D-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)= 0.04277913 RMS(Int)= 0.00251482 Iteration 2 RMS(Cart)= 0.00238209 RMS(Int)= 0.00061259 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00061256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67604 -0.02241 0.00000 -0.00180 -0.00183 2.67421 R2 2.69058 -0.02365 0.00000 -0.01418 -0.01426 2.67632 R3 2.80475 -0.03189 0.00000 -0.04502 -0.04523 2.75952 R4 2.09828 -0.00888 0.00000 -0.00614 -0.00614 2.09215 R5 2.84073 -0.01413 0.00000 -0.00236 -0.00238 2.83835 R6 4.72454 -0.04603 0.00000 -0.08874 -0.08870 4.63584 R7 2.09947 -0.00879 0.00000 -0.00705 -0.00705 2.09241 R8 2.85926 -0.01467 0.00000 -0.01739 -0.01734 2.84192 R9 4.28271 -0.05095 0.00000 0.14074 0.14053 4.42325 R10 2.31440 -0.01076 0.00000 -0.00217 -0.00217 2.31223 R11 2.31404 -0.01104 0.00000 -0.00197 -0.00197 2.31208 R12 2.78283 -0.04528 0.00000 -0.04471 -0.04457 2.73825 R13 2.87170 -0.02039 0.00000 -0.01140 -0.01143 2.86027 R14 2.04278 0.01617 0.00000 0.01158 0.01158 2.05436 R15 2.81561 -0.03751 0.00000 -0.05626 -0.05597 2.75965 R16 2.88721 0.00064 0.00000 -0.03140 -0.03151 2.85571 R17 2.04493 0.01821 0.00000 0.01045 0.01045 2.05538 R18 2.51747 0.04389 0.00000 0.02746 0.02792 2.54539 R19 2.07478 -0.00211 0.00000 -0.00064 -0.00064 2.07415 R20 2.08003 0.00256 0.00000 0.00183 0.00183 2.08186 R21 2.84865 0.03999 0.00000 0.00506 0.00489 2.85353 R22 2.10345 -0.00036 0.00000 -0.00254 -0.00254 2.10091 R23 2.12874 0.01508 0.00000 0.00470 0.00470 2.13344 R24 2.13767 0.01366 0.00000 0.01770 0.01770 2.15537 R25 2.11152 0.00887 0.00000 -0.00046 -0.00046 2.11107 A1 1.90878 -0.01045 0.00000 -0.00892 -0.00904 1.89973 A2 1.97542 0.00585 0.00000 0.01501 0.01533 1.99075 A3 1.85531 -0.00177 0.00000 0.00156 0.00166 1.85696 A4 1.79311 0.00809 0.00000 0.03155 0.03158 1.82469 A5 1.96965 0.00533 0.00000 0.01302 0.01222 1.98187 A6 2.21877 -0.01549 0.00000 -0.04827 -0.04837 2.17040 A7 1.59406 -0.00234 0.00000 -0.01235 -0.01247 1.58159 A8 1.96516 0.00729 0.00000 0.02378 0.02345 1.98861 A9 1.84580 -0.00331 0.00000 0.00725 0.00708 1.85288 A10 1.84643 0.00707 0.00000 -0.02243 -0.02276 1.82367 A11 1.96735 0.00511 0.00000 0.01515 0.01466 1.98201 A12 2.14175 -0.01577 0.00000 -0.01393 -0.01348 2.12827 A13 1.65675 -0.00063 0.00000 -0.01294 -0.01289 1.64386 A14 1.90822 0.00820 0.00000 -0.00001 0.00005 1.90827 A15 2.11596 -0.02148 0.00000 -0.02250 -0.02252 2.09344 A16 2.25900 0.01329 0.00000 0.02250 0.02248 2.28148 A17 1.90633 0.00733 0.00000 0.00041 0.00035 1.90668 A18 2.10616 -0.02107 0.00000 -0.01425 -0.01422 2.09194 A19 2.27070 0.01374 0.00000 0.01383 0.01386 2.28456 A20 1.73813 -0.00686 0.00000 -0.00721 -0.00691 1.73121 A21 1.90116 -0.01371 0.00000 0.00138 0.00186 1.90301 A22 1.91195 -0.00257 0.00000 -0.01886 -0.01916 1.89279 A23 1.96817 0.00841 0.00000 0.01247 0.01159 1.97975 A24 1.96746 0.00560 0.00000 0.00680 0.00694 1.97440 A25 1.96257 0.00616 0.00000 0.00269 0.00269 1.96526 A26 1.71896 -0.00538 0.00000 -0.03274 -0.03228 1.68668 A27 1.99748 -0.01101 0.00000 -0.05687 -0.05635 1.94113 A28 1.90171 -0.00422 0.00000 0.00523 0.00543 1.90714 A29 1.92271 0.01581 0.00000 0.04302 0.04135 1.96406 A30 1.94794 -0.00194 0.00000 0.01282 0.01199 1.95992 A31 1.96183 0.00525 0.00000 0.02227 0.02119 1.98303 A32 1.93493 0.00901 0.00000 0.01432 0.01415 1.94908 A33 2.20696 -0.01235 0.00000 -0.01085 -0.01088 2.19608 A34 2.11411 0.00548 0.00000 -0.00041 -0.00034 2.11377 A35 2.14420 -0.00779 0.00000 -0.00741 -0.00749 2.13672 A36 1.95764 0.00758 0.00000 0.01865 0.01872 1.97636 A37 2.14688 0.00217 0.00000 -0.00728 -0.00736 2.13953 A38 1.97485 0.00837 0.00000 -0.00264 -0.00354 1.97131 A39 2.14403 -0.03004 0.00000 -0.03425 -0.03359 2.11044 A40 1.55186 0.02594 0.00000 0.05080 0.05099 1.60284 A41 1.95778 0.01193 0.00000 0.01981 0.01982 1.97760 A42 1.90255 -0.00816 0.00000 -0.01601 -0.01621 1.88634 A43 1.87117 -0.00576 0.00000 -0.01325 -0.01275 1.85842 A44 1.94851 -0.01633 0.00000 0.00603 0.00600 1.95452 A45 1.31538 0.03495 0.00000 0.04464 0.04806 1.36344 A46 2.41080 -0.02871 0.00000 -0.07990 -0.08107 2.32973 A47 1.36097 0.06589 0.00000 0.08375 0.08520 1.44617 A48 1.82265 -0.03750 0.00000 -0.03976 -0.03554 1.78710 A49 3.30948 0.04956 0.00000 0.08978 0.09120 3.40069 A50 2.96152 -0.04109 0.00000 -0.07803 -0.07719 2.88433 D1 0.00809 0.00042 0.00000 0.01228 0.01233 0.02042 D2 -3.13111 0.00042 0.00000 0.01216 0.01221 -3.11889 D3 -0.02102 -0.00032 0.00000 -0.00053 -0.00065 -0.02167 D4 3.12214 -0.00017 0.00000 -0.00155 -0.00170 3.12044 D5 -0.00378 0.00091 0.00000 0.00668 0.00620 0.00242 D6 2.15191 0.00947 0.00000 0.04512 0.04496 2.19687 D7 -2.38711 0.01004 0.00000 0.02589 0.02558 -2.36152 D8 -2.17551 -0.00835 0.00000 -0.02067 -0.02090 -2.19641 D9 -0.01982 0.00021 0.00000 0.01778 0.01786 -0.00196 D10 1.72435 0.00078 0.00000 -0.00145 -0.00152 1.72283 D11 2.44580 -0.00794 0.00000 -0.01774 -0.01791 2.42789 D12 -1.68169 0.00063 0.00000 0.02071 0.02085 -1.66084 D13 0.06247 0.00119 0.00000 0.00148 0.00147 0.06394 D14 0.02556 0.00024 0.00000 -0.01118 -0.01115 0.01441 D15 -3.11780 0.00002 0.00000 -0.01007 -0.00998 -3.12777 D16 -2.14973 -0.00933 0.00000 -0.03967 -0.04006 -2.18979 D17 0.99010 -0.00954 0.00000 -0.03856 -0.03888 0.95122 D18 1.83520 0.00782 0.00000 0.01820 0.01821 1.85342 D19 -1.30815 0.00761 0.00000 0.01930 0.01939 -1.28876 D20 1.01273 -0.00330 0.00000 -0.00198 -0.00226 1.01047 D21 -1.05058 -0.00429 0.00000 -0.01303 -0.01263 -1.06321 D22 3.07934 -0.00136 0.00000 -0.00511 -0.00496 3.07438 D23 -2.95553 0.00056 0.00000 0.01270 0.01179 -2.94374 D24 1.26434 -0.00043 0.00000 0.00164 0.00143 1.26577 D25 -0.88892 0.00251 0.00000 0.00956 0.00910 -0.87982 D26 -0.85554 -0.00166 0.00000 -0.00353 -0.00366 -0.85920 D27 -2.91885 -0.00265 0.00000 -0.01459 -0.01403 -2.93288 D28 1.21107 0.00028 0.00000 -0.00667 -0.00636 1.20472 D29 0.00796 -0.00033 0.00000 -0.01888 -0.01906 -0.01110 D30 -3.13628 -0.00040 0.00000 -0.01883 -0.01902 3.12788 D31 2.16227 0.00961 0.00000 0.02506 0.02510 2.18736 D32 -0.98197 0.00954 0.00000 0.02512 0.02514 -0.95684 D33 -1.87608 -0.00698 0.00000 0.00766 0.00789 -1.86818 D34 1.26287 -0.00705 0.00000 0.00771 0.00794 1.27080 D35 -1.05332 -0.00162 0.00000 -0.00417 -0.00478 -1.05809 D36 0.98501 0.00933 0.00000 0.00438 0.00461 0.98962 D37 -3.08527 0.00442 0.00000 -0.00518 -0.00515 -3.09041 D38 2.94326 -0.00567 0.00000 -0.00251 -0.00310 2.94016 D39 -1.30159 0.00528 0.00000 0.00604 0.00628 -1.29531 D40 0.91131 0.00037 0.00000 -0.00351 -0.00347 0.90784 D41 0.83017 -0.00404 0.00000 -0.00481 -0.00524 0.82493 D42 2.86850 0.00692 0.00000 0.00374 0.00414 2.87265 D43 -1.20178 0.00200 0.00000 -0.00581 -0.00561 -1.20739 D44 -1.10977 0.00727 0.00000 -0.02781 -0.02813 -1.13790 D45 2.28026 -0.00362 0.00000 -0.04207 -0.04211 2.23815 D46 0.90295 -0.00901 0.00000 -0.02534 -0.02533 0.87761 D47 -1.99021 -0.01989 0.00000 -0.03959 -0.03931 -2.02953 D48 -3.13463 0.01179 0.00000 -0.00478 -0.00496 -3.13959 D49 0.25539 0.00090 0.00000 -0.01903 -0.01894 0.23645 D50 1.03004 -0.00189 0.00000 -0.00704 -0.00675 1.02328 D51 -1.41112 0.00622 0.00000 0.00905 0.00879 -1.40233 D52 2.95434 0.00196 0.00000 -0.00215 -0.00189 2.95245 D53 -0.88224 0.00980 0.00000 -0.00558 -0.00548 -0.88772 D54 2.95979 0.01791 0.00000 0.01051 0.01007 2.96986 D55 1.04207 0.01365 0.00000 -0.00069 -0.00062 1.04146 D56 -3.13038 -0.01064 0.00000 -0.02819 -0.02791 3.12489 D57 0.71165 -0.00253 0.00000 -0.01210 -0.01237 0.69928 D58 -1.20607 -0.00679 0.00000 -0.02331 -0.02305 -1.22912 D59 1.29916 -0.00424 0.00000 -0.01778 -0.01812 1.28104 D60 -2.11425 0.00394 0.00000 -0.00331 -0.00347 -2.11772 D61 -0.79589 0.00490 0.00000 0.04679 0.04744 -0.74845 D62 2.07388 0.01307 0.00000 0.06125 0.06208 2.13597 D63 -2.98808 -0.01237 0.00000 -0.02392 -0.02427 -3.01235 D64 -0.11831 -0.00419 0.00000 -0.00946 -0.00963 -0.12793 D65 -1.17429 -0.00413 0.00000 -0.02699 -0.02638 -1.20067 D66 2.72798 0.01687 0.00000 0.04535 0.04492 2.77289 D67 0.74308 -0.00712 0.00000 -0.07231 -0.07312 0.66996 D68 -1.63783 0.01388 0.00000 0.00002 -0.00182 -1.63966 D69 2.92736 0.00628 0.00000 -0.00623 -0.00543 2.92194 D70 0.54644 0.02728 0.00000 0.06610 0.06587 0.61231 D71 -0.04942 -0.00049 0.00000 -0.00134 -0.00102 -0.05044 D72 -2.88999 -0.01011 0.00000 -0.02128 -0.02098 -2.91096 D73 2.85901 0.00675 0.00000 0.01015 0.01033 2.86934 D74 0.01844 -0.00287 0.00000 -0.00978 -0.00962 0.00882 D75 0.02176 0.00132 0.00000 0.06019 0.06012 0.08189 D76 1.62799 0.02487 0.00000 0.10179 0.10168 1.72967 D77 -2.93976 0.04241 0.00000 0.13821 0.13732 -2.80244 D78 2.53877 -0.02310 0.00000 0.02467 0.02471 2.56347 D79 -2.13819 0.00045 0.00000 0.06628 0.06626 -2.07192 D80 -0.42275 0.01799 0.00000 0.10269 0.10190 -0.32085 D81 -1.67488 -0.02825 0.00000 0.00995 0.01024 -1.66464 D82 -0.06865 -0.00470 0.00000 0.05155 0.05180 -0.01685 D83 1.64679 0.01284 0.00000 0.08797 0.08743 1.73422 Item Value Threshold Converged? Maximum Force 0.065891 0.000450 NO RMS Force 0.016402 0.000300 NO Maximum Displacement 0.222538 0.001800 NO RMS Displacement 0.042958 0.001200 NO Predicted change in Energy=-4.919698D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.467408 3.633093 -1.867468 2 6 0 -0.859470 1.604274 -0.781981 3 6 0 0.305741 2.484317 -0.767556 4 1 0 -0.667092 0.607808 -1.224419 5 1 0 1.216777 2.030729 -1.203778 6 6 0 -0.120195 3.754101 -1.451578 7 8 0 0.496473 4.787746 -1.671683 8 6 0 -1.956707 2.364832 -1.470162 9 8 0 -3.116010 2.056492 -1.710768 10 6 0 -1.934248 1.969254 1.392815 11 6 0 0.297345 3.432058 1.372656 12 6 0 -2.162340 3.397296 1.301516 13 6 0 -1.004530 4.084557 1.263280 14 1 0 -3.119173 3.907263 1.472130 15 1 0 -0.957259 5.175776 1.407129 16 6 0 -0.967961 1.583137 2.491979 17 6 0 0.322531 2.365707 2.443128 18 1 0 -0.826333 0.518779 2.780221 19 1 0 -1.627597 2.044285 3.283678 20 1 0 0.710056 3.276520 3.009832 21 1 0 0.697712 1.517981 3.066486 22 1 0 1.112392 4.147946 1.451430 23 1 0 -2.854329 1.391019 1.423224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.379911 0.000000 3 C 2.381922 1.460274 0.000000 4 H 3.194741 1.107116 2.162502 0.000000 5 H 3.195764 2.161152 1.107257 2.360952 0.000000 6 C 1.415129 2.369945 1.503881 3.201540 2.195202 7 O 2.286566 3.572764 2.481856 4.361858 2.887718 8 C 1.416246 1.501989 2.372047 2.193315 3.202123 9 O 2.286507 2.481758 3.575061 2.886593 4.362425 10 C 3.689952 2.453181 3.154369 3.210783 4.083508 11 C 3.695020 3.053110 2.340682 3.956176 3.073613 12 C 3.252844 3.041934 3.347539 4.049365 4.422945 13 C 3.196820 3.218065 2.898599 4.288390 3.903690 14 H 3.735828 3.935865 4.332552 4.916348 5.429763 15 H 3.655558 4.190154 3.683528 5.279732 4.629751 16 C 4.843196 3.275825 3.613725 3.854010 4.316485 17 C 4.836465 3.518272 3.212918 4.185745 3.769856 18 H 5.631247 3.724068 4.210896 4.008793 4.725732 19 H 5.392984 4.160915 4.510424 4.827936 5.312995 20 H 5.353181 4.431441 3.880685 5.191093 4.423039 21 H 5.788380 4.152465 3.973327 4.593797 4.332147 22 H 4.235035 3.917477 2.888294 4.781140 3.397592 23 H 4.216527 2.981253 3.997607 3.522419 4.887154 6 7 8 9 10 6 C 0.000000 7 O 1.223580 0.000000 8 C 2.302866 3.453870 0.000000 9 O 3.453109 4.528941 1.223498 0.000000 10 C 3.816679 4.821146 2.890263 3.322107 0.000000 11 C 2.873039 3.338494 3.781711 4.801113 2.668373 12 C 3.446331 4.224045 2.964872 3.432360 1.449022 13 C 2.874318 3.370682 3.366868 4.173291 2.314230 14 H 4.191109 4.871520 3.519588 3.681875 2.272932 15 H 3.300612 3.426804 4.144768 4.910338 3.352089 16 C 4.580767 5.454371 4.157791 4.743549 1.513591 17 C 4.158411 4.777887 4.528661 5.401300 2.520593 18 H 5.373459 6.308196 4.769844 5.270309 2.292651 19 H 5.255319 6.049286 4.775988 5.211527 1.917037 20 H 4.563067 4.924023 5.292745 6.197686 3.363932 21 H 5.107064 5.760391 5.323934 6.136500 3.151514 22 H 3.178339 3.246927 4.597234 5.679177 3.745951 23 H 4.617806 5.687185 3.182094 3.214536 1.087119 11 12 13 14 15 11 C 0.000000 12 C 2.460960 0.000000 13 C 1.460342 1.346965 0.000000 14 H 3.450842 1.097590 2.132314 0.000000 15 H 2.148435 2.150899 1.101674 2.507433 0.000000 16 C 2.504475 2.476876 2.787138 3.327066 3.752875 17 C 1.511175 2.922677 2.471351 3.894170 3.256938 18 H 3.425067 3.501048 3.879128 4.295351 4.856969 19 H 3.046854 2.458771 2.938185 2.996197 3.711742 20 H 1.695543 3.344188 2.577435 4.174369 2.992619 21 H 2.587092 3.850564 3.568822 4.776950 4.344175 22 H 1.087659 3.363008 2.126212 4.238455 2.311245 23 H 3.755189 2.125749 3.271465 2.530617 4.233618 16 17 18 19 20 16 C 0.000000 17 C 1.510024 0.000000 18 H 1.111755 2.201060 0.000000 19 H 1.128967 2.147751 1.795177 0.000000 20 H 2.439562 1.140574 3.165178 2.656693 0.000000 21 H 1.763171 1.117128 1.844741 2.393999 1.759494 22 H 3.462493 2.187172 4.323794 3.910251 1.830266 23 H 2.176586 3.476012 2.591333 2.322265 4.333275 21 22 23 21 H 0.000000 22 H 3.114013 0.000000 23 H 3.915791 4.830767 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 2.118280 0.050722 0.434024 2 6 0 0.570767 0.701074 -1.253051 3 6 0 0.602623 -0.758375 -1.215732 4 1 0 0.770516 1.131503 -2.253319 5 1 0 0.824645 -1.228071 -2.193541 6 6 0 1.581029 -1.128240 -0.135186 7 8 0 1.937130 -2.223341 0.278447 8 6 0 1.526328 1.173205 -0.194766 9 8 0 1.832297 2.302884 0.161822 10 6 0 -1.338614 1.312067 0.160825 11 6 0 -1.277504 -1.353103 0.045305 12 6 0 -0.926136 0.674533 1.394955 13 6 0 -0.882365 -0.666082 1.271871 14 1 0 -0.873128 1.155612 2.380073 15 1 0 -0.800678 -1.339261 2.140112 16 6 0 -2.599969 0.719911 -0.430186 17 6 0 -2.541688 -0.783750 -0.555799 18 1 0 -3.117876 1.212716 -1.281605 19 1 0 -3.195189 0.971343 0.495590 20 1 0 -2.948174 -1.640636 0.077782 21 1 0 -3.367441 -0.615050 -1.289043 22 1 0 -1.301054 -2.433691 0.166866 23 1 0 -1.380095 2.395973 0.233329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217128 0.8005854 0.6199872 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.1192608692 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) = 0.163369476387 A.U. after 16 cycles Convg = 0.5888D-08 -V/T = 1.0035 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 0.000554058 -0.000342222 0.001086692 2 6 0.016545395 0.040041789 -0.003945631 3 6 -0.042219661 -0.006663248 -0.001790544 4 1 -0.010669639 -0.006344577 0.026084533 5 1 0.008192762 0.008081139 0.025321219 6 6 0.002137412 -0.012012178 0.016766063 7 8 -0.013116781 -0.002568597 -0.005271807 8 6 0.010667733 -0.005930902 0.017245294 9 8 0.006237955 0.012057810 -0.005104999 10 6 -0.008246150 0.009445727 -0.006909866 11 6 -0.029364800 -0.024909653 -0.029902592 12 6 0.005859754 -0.048409782 0.007309689 13 6 0.066317158 0.016103441 0.015503575 14 1 -0.005127170 -0.007567937 -0.015446511 15 1 -0.002725075 0.003882889 -0.014569297 16 6 -0.044011522 0.044677727 -0.010763710 17 6 -0.018723331 0.016035523 -0.008454367 18 1 -0.003659159 -0.004688819 -0.015856092 19 1 0.003120116 -0.006353659 0.022654941 20 1 -0.019766126 -0.010241397 0.047847022 21 1 0.064264014 -0.000351737 -0.027535646 22 1 0.018793519 0.001888672 -0.019984536 23 1 -0.005060461 -0.015830009 -0.014283430 ------------------------------------------------------------------- Cartesian Forces: Max 0.066317158 RMS 0.021393868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056669112 RMS 0.013944853 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 --- -0.06509 -0.01145 -0.00053 0.00172 0.00672 Eigenvalues --- 0.00966 0.01011 0.01236 0.01580 0.01627 Eigenvalues --- 0.01734 0.01998 0.02032 0.02276 0.02547 Eigenvalues --- 0.02694 0.02750 0.02945 0.03188 0.03358 Eigenvalues --- 0.03530 0.03763 0.03980 0.04257 0.04896 Eigenvalues --- 0.05192 0.05451 0.06131 0.07935 0.08474 Eigenvalues --- 0.08734 0.09020 0.10477 0.10855 0.11533 Eigenvalues --- 0.12370 0.13894 0.15337 0.15980 0.18674 Eigenvalues --- 0.23920 0.25471 0.25949 0.26350 0.28099 Eigenvalues --- 0.28597 0.31174 0.31714 0.32132 0.32423 Eigenvalues --- 0.33340 0.33515 0.35816 0.36095 0.36778 Eigenvalues --- 0.37501 0.41297 0.43162 0.46861 0.49926 Eigenvalues --- 0.79287 1.10795 1.11494 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D62 D67 1 0.63992 0.55970 -0.13560 0.11821 -0.11695 D61 D47 D8 R15 R12 1 0.11202 -0.10739 -0.10224 -0.09642 -0.09292 RFO step: Lambda0=2.958957461D-04 Lambda=-1.30581664D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04266565 RMS(Int)= 0.00171398 Iteration 2 RMS(Cart)= 0.00168976 RMS(Int)= 0.00057518 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00057518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67421 -0.01623 0.00000 -0.01335 -0.01342 2.66079 R2 2.67632 -0.01606 0.00000 0.00089 0.00085 2.67717 R3 2.75952 -0.02586 0.00000 -0.02367 -0.02398 2.73554 R4 2.09215 -0.00657 0.00000 -0.00475 -0.00475 2.08739 R5 2.83835 -0.00990 0.00000 -0.01161 -0.01156 2.82678 R6 4.63584 -0.03665 0.00000 0.09700 0.09672 4.73256 R7 2.09241 -0.00655 0.00000 -0.00361 -0.00361 2.08880 R8 2.84192 -0.00943 0.00000 0.00554 0.00552 2.84745 R9 4.42325 -0.03992 0.00000 -0.17750 -0.17743 4.24582 R10 2.31223 -0.00783 0.00000 -0.00204 -0.00204 2.31019 R11 2.31208 -0.00795 0.00000 -0.00221 -0.00221 2.30987 R12 2.73825 -0.03626 0.00000 -0.04115 -0.04071 2.69755 R13 2.86027 -0.01513 0.00000 -0.02004 -0.01986 2.84042 R14 2.05436 0.01230 0.00000 0.00719 0.00719 2.06155 R15 2.75965 -0.03070 0.00000 -0.02363 -0.02355 2.73610 R16 2.85571 0.00116 0.00000 0.00025 -0.00006 2.85564 R17 2.05538 0.01388 0.00000 0.00765 0.00765 2.06302 R18 2.54539 0.03884 0.00000 0.02384 0.02440 2.56979 R19 2.07415 -0.00145 0.00000 -0.00052 -0.00052 2.07362 R20 2.08186 0.00183 0.00000 0.00050 0.00050 2.08236 R21 2.85353 0.02944 0.00000 -0.00185 -0.00200 2.85153 R22 2.10091 -0.00009 0.00000 -0.00221 -0.00221 2.09870 R23 2.13344 0.01147 0.00000 0.00664 0.00664 2.14008 R24 2.15537 0.00888 0.00000 0.00144 0.00144 2.15682 R25 2.11107 0.00648 0.00000 -0.00048 -0.00048 2.11059 A1 1.89973 -0.00770 0.00000 -0.00463 -0.00474 1.89500 A2 1.99075 0.00608 0.00000 0.01497 0.01503 2.00578 A3 1.85696 -0.00084 0.00000 0.00420 0.00406 1.86102 A4 1.82469 0.00715 0.00000 -0.01717 -0.01751 1.80717 A5 1.98187 0.00477 0.00000 0.00564 0.00542 1.98729 A6 2.17040 -0.01522 0.00000 -0.00917 -0.00907 2.16133 A7 1.58159 -0.00241 0.00000 -0.00029 -0.00003 1.58156 A8 1.98861 0.00700 0.00000 0.00974 0.00993 1.99854 A9 1.85288 -0.00172 0.00000 -0.00127 -0.00119 1.85169 A10 1.82367 0.00554 0.00000 0.02876 0.02875 1.85242 A11 1.98201 0.00475 0.00000 0.00657 0.00622 1.98824 A12 2.12827 -0.01471 0.00000 -0.03872 -0.03865 2.08962 A13 1.64386 -0.00133 0.00000 -0.00376 -0.00400 1.63986 A14 1.90827 0.00531 0.00000 0.00069 0.00064 1.90891 A15 2.09344 -0.01646 0.00000 -0.00832 -0.00830 2.08514 A16 2.28148 0.01116 0.00000 0.00763 0.00765 2.28913 A17 1.90668 0.00492 0.00000 0.00086 0.00091 1.90758 A18 2.09194 -0.01636 0.00000 -0.01844 -0.01846 2.07348 A19 2.28456 0.01144 0.00000 0.01758 0.01755 2.30211 A20 1.73121 -0.00632 0.00000 -0.02752 -0.02741 1.70381 A21 1.90301 -0.01286 0.00000 -0.05794 -0.05722 1.84579 A22 1.89279 -0.00297 0.00000 0.01055 0.01074 1.90353 A23 1.97975 0.00789 0.00000 0.02521 0.02334 2.00309 A24 1.97440 0.00540 0.00000 0.02024 0.01974 1.99414 A25 1.96526 0.00560 0.00000 0.01832 0.01736 1.98262 A26 1.68668 -0.00445 0.00000 0.01934 0.01965 1.70633 A27 1.94113 -0.01136 0.00000 0.00452 0.00460 1.94573 A28 1.90714 -0.00340 0.00000 -0.01852 -0.01884 1.88830 A29 1.96406 0.01395 0.00000 0.00186 0.00112 1.96518 A30 1.95992 -0.00155 0.00000 -0.00333 -0.00293 1.95699 A31 1.98303 0.00443 0.00000 -0.00168 -0.00154 1.98149 A32 1.94908 0.00766 0.00000 0.01288 0.01316 1.96224 A33 2.19608 -0.00989 0.00000 -0.01049 -0.01067 2.18542 A34 2.11377 0.00407 0.00000 0.00135 0.00110 2.11487 A35 2.13672 -0.00710 0.00000 -0.00566 -0.00579 2.13093 A36 1.97636 0.00788 0.00000 0.01482 0.01482 1.99119 A37 2.13953 0.00098 0.00000 -0.00682 -0.00676 2.13277 A38 1.97131 0.00656 0.00000 0.01091 0.01075 1.98206 A39 2.11044 -0.02423 0.00000 -0.02274 -0.02246 2.08798 A40 1.60284 0.02281 0.00000 0.02768 0.02760 1.63044 A41 1.97760 0.00857 0.00000 0.00069 0.00062 1.97822 A42 1.88634 -0.00706 0.00000 -0.01160 -0.01186 1.87448 A43 1.85842 -0.00395 0.00000 -0.00041 -0.00020 1.85821 A44 1.95452 -0.01160 0.00000 0.00018 0.00003 1.95454 A45 1.36344 0.03150 0.00000 0.05682 0.05977 1.42321 A46 2.32973 -0.02729 0.00000 -0.07854 -0.07961 2.25011 A47 1.44617 0.05667 0.00000 0.08159 0.08310 1.52927 A48 1.78710 -0.02685 0.00000 -0.01918 -0.01466 1.77245 A49 3.40069 0.04507 0.00000 0.08177 0.08313 3.48381 A50 2.88433 -0.03658 0.00000 -0.09228 -0.09128 2.79304 D1 0.02042 0.00112 0.00000 -0.00053 -0.00047 0.01996 D2 -3.11889 0.00093 0.00000 0.00001 0.00011 -3.11878 D3 -0.02167 -0.00096 0.00000 -0.00999 -0.01003 -0.03170 D4 3.12044 -0.00065 0.00000 -0.00836 -0.00845 3.11199 D5 0.00242 0.00041 0.00000 -0.00954 -0.00936 -0.00694 D6 2.19687 0.00995 0.00000 0.00454 0.00459 2.20147 D7 -2.36152 0.00983 0.00000 0.00965 0.00951 -2.35201 D8 -2.19641 -0.00930 0.00000 -0.03035 -0.03028 -2.22669 D9 -0.00196 0.00024 0.00000 -0.01628 -0.01632 -0.01828 D10 1.72283 0.00012 0.00000 -0.01116 -0.01141 1.71142 D11 2.42789 -0.00873 0.00000 -0.02579 -0.02578 2.40211 D12 -1.66084 0.00081 0.00000 -0.01171 -0.01182 -1.67267 D13 0.06394 0.00069 0.00000 -0.00659 -0.00691 0.05703 D14 0.01441 0.00049 0.00000 0.01670 0.01683 0.03123 D15 -3.12777 0.00013 0.00000 0.01481 0.01494 -3.11283 D16 -2.18979 -0.00997 0.00000 -0.00963 -0.00965 -2.19944 D17 0.95122 -0.01033 0.00000 -0.01152 -0.01154 0.93968 D18 1.85342 0.00716 0.00000 -0.00096 -0.00115 1.85227 D19 -1.28876 0.00680 0.00000 -0.00285 -0.00304 -1.29180 D20 1.01047 -0.00246 0.00000 -0.00136 -0.00100 1.00947 D21 -1.06321 -0.00344 0.00000 0.00533 0.00470 -1.05851 D22 3.07438 -0.00046 0.00000 0.01222 0.01197 3.08636 D23 -2.94374 0.00030 0.00000 -0.00739 -0.00691 -2.95065 D24 1.26577 -0.00068 0.00000 -0.00070 -0.00121 1.26456 D25 -0.87982 0.00230 0.00000 0.00619 0.00606 -0.87376 D26 -0.85920 -0.00158 0.00000 -0.00408 -0.00364 -0.86284 D27 -2.93288 -0.00256 0.00000 0.00261 0.00206 -2.93081 D28 1.20472 0.00041 0.00000 0.00951 0.00933 1.21405 D29 -0.01110 -0.00089 0.00000 0.01084 0.01083 -0.00027 D30 3.12788 -0.00073 0.00000 0.01020 0.01014 3.13802 D31 2.18736 0.01000 0.00000 0.02681 0.02698 2.21435 D32 -0.95684 0.01016 0.00000 0.02617 0.02629 -0.93055 D33 -1.86818 -0.00602 0.00000 -0.01804 -0.01797 -1.88615 D34 1.27080 -0.00586 0.00000 -0.01868 -0.01866 1.25214 D35 -1.05809 -0.00193 0.00000 0.00435 0.00439 -1.05370 D36 0.98962 0.00775 0.00000 0.01756 0.01724 1.00686 D37 -3.09041 0.00280 0.00000 0.00498 0.00478 -3.08564 D38 2.94016 -0.00507 0.00000 -0.00599 -0.00558 2.93458 D39 -1.29531 0.00462 0.00000 0.00721 0.00727 -1.28804 D40 0.90784 -0.00033 0.00000 -0.00537 -0.00519 0.90265 D41 0.82493 -0.00323 0.00000 0.00653 0.00661 0.83154 D42 2.87265 0.00645 0.00000 0.01973 0.01945 2.89209 D43 -1.20739 0.00150 0.00000 0.00715 0.00699 -1.20040 D44 -1.13790 0.00553 0.00000 0.03636 0.03617 -1.10173 D45 2.23815 -0.00415 0.00000 0.01796 0.01782 2.25597 D46 0.87761 -0.00982 0.00000 -0.03624 -0.03657 0.84104 D47 -2.02953 -0.01950 0.00000 -0.05464 -0.05492 -2.08444 D48 -3.13959 0.01036 0.00000 0.03162 0.03171 -3.10789 D49 0.23645 0.00069 0.00000 0.01322 0.01336 0.24981 D50 1.02328 -0.00122 0.00000 0.01086 0.01070 1.03398 D51 -1.40233 0.00674 0.00000 0.02469 0.02434 -1.37798 D52 2.95245 0.00284 0.00000 0.01301 0.01296 2.96541 D53 -0.88772 0.00980 0.00000 0.06470 0.06508 -0.82263 D54 2.96986 0.01776 0.00000 0.07853 0.07873 3.04859 D55 1.04146 0.01386 0.00000 0.06685 0.06734 1.10880 D56 3.12489 -0.01016 0.00000 -0.00374 -0.00391 3.12098 D57 0.69928 -0.00221 0.00000 0.01009 0.00974 0.70902 D58 -1.22912 -0.00610 0.00000 -0.00159 -0.00165 -1.23077 D59 1.28104 -0.00365 0.00000 0.02455 0.02464 1.30568 D60 -2.11772 0.00388 0.00000 0.03341 0.03344 -2.08428 D61 -0.74845 0.00687 0.00000 0.00874 0.00862 -0.73983 D62 2.13597 0.01441 0.00000 0.01760 0.01742 2.15339 D63 -3.01235 -0.01019 0.00000 0.01237 0.01235 -3.00000 D64 -0.12793 -0.00265 0.00000 0.02124 0.02116 -0.10678 D65 -1.20067 -0.00334 0.00000 -0.00616 -0.00617 -1.20684 D66 2.77289 0.01598 0.00000 0.05864 0.05757 2.83047 D67 0.66996 -0.00755 0.00000 0.02069 0.02085 0.69082 D68 -1.63966 0.01177 0.00000 0.08549 0.08460 -1.55506 D69 2.92194 0.00675 0.00000 0.01619 0.01637 2.93831 D70 0.61231 0.02607 0.00000 0.08099 0.08012 0.69243 D71 -0.05044 0.00006 0.00000 0.00490 0.00457 -0.04587 D72 -2.91096 -0.00901 0.00000 -0.00792 -0.00808 -2.91904 D73 2.86934 0.00703 0.00000 0.02039 0.02017 2.88951 D74 0.00882 -0.00204 0.00000 0.00756 0.00753 0.01634 D75 0.08189 0.00137 0.00000 -0.05412 -0.05415 0.02774 D76 1.72967 0.02289 0.00000 -0.00862 -0.00861 1.72106 D77 -2.80244 0.03796 0.00000 0.03815 0.03714 -2.76530 D78 2.56347 -0.01985 0.00000 -0.07726 -0.07707 2.48640 D79 -2.07192 0.00166 0.00000 -0.03176 -0.03154 -2.10346 D80 -0.32085 0.01673 0.00000 0.01501 0.01421 -0.30664 D81 -1.66464 -0.02430 0.00000 -0.08500 -0.08471 -1.74934 D82 -0.01685 -0.00278 0.00000 -0.03949 -0.03917 -0.05602 D83 1.73422 0.01229 0.00000 0.00728 0.00658 1.74080 Item Value Threshold Converged? Maximum Force 0.056669 0.000450 NO RMS Force 0.013945 0.000300 NO Maximum Displacement 0.193273 0.001800 NO RMS Displacement 0.042913 0.001200 NO Predicted change in Energy=-4.346237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.443452 3.635645 -1.859800 2 6 0 -0.856551 1.608429 -0.768376 3 6 0 0.295907 2.482892 -0.716859 4 1 0 -0.663581 0.608809 -1.196935 5 1 0 1.228300 2.036150 -1.107824 6 6 0 -0.112477 3.753759 -1.415843 7 8 0 0.503035 4.788287 -1.628929 8 6 0 -1.939231 2.367854 -1.467449 9 8 0 -3.097295 2.080532 -1.732822 10 6 0 -1.978829 1.986631 1.438270 11 6 0 0.279680 3.417560 1.326228 12 6 0 -2.177356 3.394485 1.310862 13 6 0 -1.004875 4.078457 1.228827 14 1 0 -3.129346 3.916287 1.470661 15 1 0 -0.955851 5.174349 1.333140 16 6 0 -0.974238 1.584185 2.481388 17 6 0 0.312465 2.369607 2.414469 18 1 0 -0.821641 0.508274 2.710576 19 1 0 -1.587072 2.010092 3.333182 20 1 0 0.636780 3.269034 3.037770 21 1 0 0.799988 1.528718 2.964592 22 1 0 1.105314 4.129638 1.381832 23 1 0 -2.901299 1.405295 1.473151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.375976 0.000000 3 C 2.379184 1.447584 0.000000 4 H 3.195204 1.104600 2.159463 0.000000 5 H 3.203453 2.155173 1.105346 2.371593 0.000000 6 C 1.408027 2.361208 1.506804 3.200367 2.200623 7 O 2.273916 3.563780 2.487895 4.360694 2.893410 8 C 1.416697 1.495869 2.360606 2.189681 3.205091 9 O 2.273697 2.484748 3.564813 2.894151 4.370740 10 C 3.726008 2.504362 3.172582 3.251550 4.095207 11 C 3.628707 2.991879 2.246791 3.891680 2.955128 12 C 3.263414 3.042655 3.325610 4.042345 4.392449 13 C 3.150881 3.179915 2.832588 4.247266 3.823353 14 H 3.743390 3.937651 4.309550 4.912788 5.401165 15 H 3.577741 4.140292 3.607400 5.227893 4.536201 16 C 4.824372 3.251985 3.556646 3.818106 4.235314 17 C 4.791186 3.475124 3.133420 4.134648 3.654654 18 H 5.572740 3.648927 4.110395 3.911999 4.595307 19 H 5.443354 4.185423 4.491323 4.830983 5.258282 20 H 5.333663 4.412980 3.851163 5.167249 4.365301 21 H 5.722493 4.084792 3.836357 4.506282 4.126199 22 H 4.153121 3.850818 2.787726 4.709062 3.255182 23 H 4.267123 3.040838 4.022373 3.573672 4.910498 6 7 8 9 10 6 C 0.000000 7 O 1.222501 0.000000 8 C 2.293562 3.442272 0.000000 9 O 3.436467 4.506119 1.222330 0.000000 10 C 3.840829 4.839074 2.930887 3.363868 0.000000 11 C 2.790299 3.265231 3.718881 4.748620 2.675999 12 C 3.439145 4.215395 2.971479 3.440462 1.427480 13 C 2.809997 3.308236 3.327024 4.140205 2.316935 14 H 4.178495 4.854074 3.527961 3.692334 2.246845 15 H 3.207221 3.324342 4.084942 4.853619 3.349490 16 C 4.542917 5.416947 4.139887 4.744819 1.503084 17 C 4.094843 4.715442 4.487697 5.376807 2.519854 18 H 5.297492 6.237354 4.707753 5.233965 2.267904 19 H 5.269539 6.058833 4.826807 5.286789 1.935127 20 H 4.542138 4.909593 5.267348 6.173687 3.323307 21 H 4.997161 5.640338 5.277354 6.128542 3.203306 22 H 3.074295 3.140262 4.526758 5.617992 3.756008 23 H 4.651784 5.714633 3.240250 3.282168 1.090926 11 12 13 14 15 11 C 0.000000 12 C 2.457192 0.000000 13 C 1.447879 1.359874 0.000000 14 H 3.448340 1.097314 2.144332 0.000000 15 H 2.147765 2.158816 1.101937 2.515097 0.000000 16 C 2.503591 2.468767 2.791280 3.332381 3.769362 17 C 1.511141 2.909902 2.461970 3.889609 3.262587 18 H 3.404889 3.482438 3.869801 4.298540 4.866991 19 H 3.081167 2.520864 3.007556 3.079151 3.796199 20 H 1.754696 3.304136 2.573417 4.130191 3.012053 21 H 2.553954 3.883361 3.573735 4.834458 4.362939 22 H 1.091704 3.364729 2.116348 4.240961 2.311319 23 H 3.766885 2.123042 3.286626 2.521328 4.243835 16 17 18 19 20 16 C 0.000000 17 C 1.508963 0.000000 18 H 1.110584 2.199645 0.000000 19 H 1.132482 2.140450 1.796936 0.000000 20 H 2.396592 1.141338 3.139401 2.572493 0.000000 21 H 1.839685 1.116875 1.932747 2.462851 1.749483 22 H 3.465961 2.189213 4.311959 3.943245 1.924134 23 H 2.182225 3.484861 2.580861 2.356414 4.294130 21 22 23 21 H 0.000000 22 H 3.059924 0.000000 23 H 3.992387 4.845960 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 2.112747 0.056755 0.414917 2 6 0 0.550424 0.693260 -1.258186 3 6 0 0.562410 -0.753019 -1.197919 4 1 0 0.728457 1.118811 -2.261855 5 1 0 0.741957 -1.250898 -2.168315 6 6 0 1.560628 -1.118332 -0.129946 7 8 0 1.923247 -2.206035 0.294222 8 6 0 1.512521 1.173031 -0.218082 9 8 0 1.835684 2.296552 0.138788 10 6 0 -1.384237 1.325046 0.201185 11 6 0 -1.215340 -1.340979 0.043846 12 6 0 -0.933995 0.690143 1.397797 13 6 0 -0.835904 -0.659543 1.263694 14 1 0 -0.870895 1.169119 2.383037 15 1 0 -0.705306 -1.327746 2.130132 16 6 0 -2.594174 0.694416 -0.429387 17 6 0 -2.501405 -0.807372 -0.543390 18 1 0 -3.066224 1.174467 -1.312628 19 1 0 -3.260549 0.926282 0.456445 20 1 0 -2.947175 -1.607122 0.138037 21 1 0 -3.270902 -0.747035 -1.350635 22 1 0 -1.206362 -2.426515 0.159385 23 1 0 -1.441992 2.412553 0.265300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292340 0.8115622 0.6277344 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 462.4786809250 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) = 0.120664222816 A.U. after 16 cycles Convg = 0.3930D-08 -V/T = 1.0026 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 -0.000922777 0.000258873 0.000451309 2 6 0.012196994 0.032363780 -0.005827148 3 6 -0.032976317 -0.002177561 -0.002879994 4 1 -0.010608778 -0.007165484 0.024828473 5 1 0.008101889 0.007808620 0.024342239 6 6 0.003003923 -0.009387306 0.015186977 7 8 -0.009474461 -0.000864684 -0.005081879 8 6 0.006755373 -0.005562594 0.015305924 9 8 0.003960827 0.009231237 -0.004597083 10 6 -0.009628453 0.002563508 -0.004569246 11 6 -0.018500391 -0.022600427 -0.024485286 12 6 0.010065873 -0.031657471 0.006730175 13 6 0.048638970 0.013913098 0.014826096 14 1 -0.004935140 -0.006177150 -0.015062614 15 1 -0.003176976 0.002977813 -0.014607310 16 6 -0.035890531 0.037541883 -0.003166535 17 6 -0.014394803 0.013887477 -0.002855143 18 1 -0.002148311 -0.004001987 -0.013454725 19 1 0.003851746 -0.007115120 0.017834397 20 1 -0.018641777 -0.012498974 0.038397266 21 1 0.051497874 0.003765776 -0.030763893 22 1 0.016347501 -0.001023298 -0.017455872 23 1 -0.003122258 -0.014080010 -0.013096128 ------------------------------------------------------------------- Cartesian Forces: Max 0.051497874 RMS 0.017435113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047973999 RMS 0.011751058 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 --- -0.06464 -0.00992 0.00114 0.00174 0.00676 Eigenvalues --- 0.00964 0.01010 0.01261 0.01620 0.01698 Eigenvalues --- 0.01798 0.02027 0.02037 0.02275 0.02533 Eigenvalues --- 0.02666 0.02768 0.02944 0.03253 0.03417 Eigenvalues --- 0.03572 0.03767 0.03977 0.04247 0.04863 Eigenvalues --- 0.05187 0.05391 0.06076 0.07888 0.08445 Eigenvalues --- 0.08717 0.08996 0.10488 0.10848 0.11488 Eigenvalues --- 0.12369 0.13844 0.15320 0.15934 0.18870 Eigenvalues --- 0.24044 0.25523 0.25937 0.26343 0.28106 Eigenvalues --- 0.28608 0.31187 0.31753 0.32283 0.32626 Eigenvalues --- 0.33340 0.33515 0.35812 0.36140 0.36777 Eigenvalues --- 0.37525 0.41333 0.43167 0.46929 0.49997 Eigenvalues --- 0.79263 1.10795 1.11512 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D67 D62 1 0.61257 0.59190 -0.13441 -0.12338 0.11835 D61 D47 D8 R15 D6 1 0.11259 -0.10273 -0.09878 -0.09523 0.09257 RFO step: Lambda0=1.118529266D-03 Lambda=-1.10231089D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.04664995 RMS(Int)= 0.00198794 Iteration 2 RMS(Cart)= 0.00202198 RMS(Int)= 0.00048086 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00048082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66079 -0.01055 0.00000 0.00202 0.00194 2.66272 R2 2.67717 -0.01137 0.00000 -0.00831 -0.00841 2.66876 R3 2.73554 -0.01677 0.00000 -0.02702 -0.02724 2.70829 R4 2.08739 -0.00500 0.00000 -0.00395 -0.00395 2.08344 R5 2.82678 -0.00705 0.00000 0.00334 0.00337 2.83015 R6 4.73256 -0.03187 0.00000 -0.17259 -0.17278 4.55978 R7 2.08880 -0.00493 0.00000 -0.00554 -0.00554 2.08327 R8 2.84745 -0.00731 0.00000 -0.01112 -0.01108 2.83637 R9 4.24582 -0.03635 0.00000 0.11143 0.11144 4.35726 R10 2.31019 -0.00462 0.00000 -0.00134 -0.00134 2.30885 R11 2.30987 -0.00492 0.00000 -0.00133 -0.00133 2.30854 R12 2.69755 -0.02272 0.00000 -0.02226 -0.02237 2.67517 R13 2.84042 -0.01008 0.00000 -0.00561 -0.00581 2.83460 R14 2.06155 0.00972 0.00000 0.00740 0.00740 2.06895 R15 2.73610 -0.02057 0.00000 -0.03779 -0.03745 2.69864 R16 2.85564 -0.00087 0.00000 -0.02031 -0.02003 2.83561 R17 2.06302 0.01081 0.00000 0.00613 0.00613 2.06915 R18 2.56979 0.02876 0.00000 0.02347 0.02371 2.59350 R19 2.07362 -0.00085 0.00000 -0.00021 -0.00021 2.07342 R20 2.08236 0.00144 0.00000 0.00041 0.00041 2.08277 R21 2.85153 0.02378 0.00000 -0.00041 -0.00031 2.85122 R22 2.09870 0.00081 0.00000 -0.00050 -0.00050 2.09820 R23 2.14008 0.00865 0.00000 0.00217 0.00217 2.14225 R24 2.15682 0.00582 0.00000 0.00792 0.00792 2.16474 R25 2.11059 0.00449 0.00000 -0.00100 -0.00100 2.10959 A1 1.89500 -0.00528 0.00000 -0.00404 -0.00418 1.89081 A2 2.00578 0.00621 0.00000 0.01637 0.01673 2.02252 A3 1.86102 -0.00062 0.00000 -0.00022 -0.00023 1.86079 A4 1.80717 0.00576 0.00000 0.03611 0.03597 1.84314 A5 1.98729 0.00401 0.00000 0.00951 0.00887 1.99617 A6 2.16133 -0.01457 0.00000 -0.06115 -0.06113 2.10020 A7 1.58156 -0.00135 0.00000 0.00116 0.00108 1.58264 A8 1.99854 0.00690 0.00000 0.02732 0.02682 2.02536 A9 1.85169 -0.00129 0.00000 0.00694 0.00682 1.85851 A10 1.85242 0.00455 0.00000 -0.02088 -0.02107 1.83134 A11 1.98824 0.00398 0.00000 0.01336 0.01272 2.00096 A12 2.08962 -0.01388 0.00000 -0.01960 -0.01915 2.07047 A13 1.63986 -0.00077 0.00000 -0.01270 -0.01269 1.62717 A14 1.90891 0.00373 0.00000 -0.00180 -0.00176 1.90715 A15 2.08514 -0.01297 0.00000 -0.01562 -0.01564 2.06950 A16 2.28913 0.00924 0.00000 0.01743 0.01741 2.30654 A17 1.90758 0.00343 0.00000 -0.00076 -0.00075 1.90684 A18 2.07348 -0.01297 0.00000 -0.00858 -0.00858 2.06490 A19 2.30211 0.00955 0.00000 0.00933 0.00933 2.31144 A20 1.70381 -0.00559 0.00000 0.00219 0.00244 1.70625 A21 1.84579 -0.01159 0.00000 0.00112 0.00130 1.84709 A22 1.90353 -0.00303 0.00000 -0.02724 -0.02741 1.87612 A23 2.00309 0.00626 0.00000 0.00868 0.00803 2.01113 A24 1.99414 0.00518 0.00000 0.00767 0.00776 2.00190 A25 1.98262 0.00451 0.00000 0.00307 0.00305 1.98567 A26 1.70633 -0.00297 0.00000 -0.02973 -0.02957 1.67677 A27 1.94573 -0.01073 0.00000 -0.05422 -0.05374 1.89199 A28 1.88830 -0.00365 0.00000 0.01182 0.01194 1.90024 A29 1.96518 0.01188 0.00000 0.02925 0.02790 1.99308 A30 1.95699 -0.00067 0.00000 0.01879 0.01822 1.97521 A31 1.98149 0.00401 0.00000 0.01504 0.01410 1.99560 A32 1.96224 0.00666 0.00000 0.01345 0.01335 1.97560 A33 2.18542 -0.00786 0.00000 -0.00826 -0.00834 2.17708 A34 2.11487 0.00279 0.00000 -0.00131 -0.00134 2.11353 A35 2.13093 -0.00613 0.00000 -0.00959 -0.00923 2.12170 A36 1.99119 0.00763 0.00000 0.01978 0.01958 2.01077 A37 2.13277 0.00014 0.00000 -0.00648 -0.00672 2.12605 A38 1.98206 0.00402 0.00000 0.00035 0.00010 1.98217 A39 2.08798 -0.01980 0.00000 -0.02665 -0.02635 2.06163 A40 1.63044 0.02033 0.00000 0.04220 0.04214 1.67259 A41 1.97822 0.00737 0.00000 0.00749 0.00726 1.98548 A42 1.87448 -0.00621 0.00000 -0.01298 -0.01321 1.86128 A43 1.85821 -0.00319 0.00000 -0.00372 -0.00336 1.85485 A44 1.95454 -0.00727 0.00000 0.00563 0.00613 1.96068 A45 1.42321 0.02802 0.00000 0.04447 0.04629 1.46950 A46 2.25011 -0.02498 0.00000 -0.06855 -0.06920 2.18092 A47 1.52927 0.04797 0.00000 0.07894 0.07975 1.60902 A48 1.77245 -0.01816 0.00000 -0.01252 -0.00892 1.76353 A49 3.48381 0.04070 0.00000 0.08457 0.08588 3.56970 A50 2.79304 -0.03200 0.00000 -0.07025 -0.06960 2.72344 D1 0.01996 0.00121 0.00000 0.01398 0.01401 0.03397 D2 -3.11878 0.00118 0.00000 0.01220 0.01226 -3.10653 D3 -0.03170 -0.00115 0.00000 -0.00280 -0.00288 -0.03458 D4 3.11199 -0.00094 0.00000 -0.00080 -0.00098 3.11102 D5 -0.00694 0.00044 0.00000 -0.00028 -0.00073 -0.00767 D6 2.20147 0.00942 0.00000 0.04157 0.04150 2.24297 D7 -2.35201 0.00968 0.00000 0.02295 0.02276 -2.32925 D8 -2.22669 -0.00887 0.00000 -0.02457 -0.02490 -2.25159 D9 -0.01828 0.00011 0.00000 0.01727 0.01733 -0.00095 D10 1.71142 0.00037 0.00000 -0.00134 -0.00141 1.71002 D11 2.40211 -0.00909 0.00000 -0.03731 -0.03763 2.36448 D12 -1.67267 -0.00011 0.00000 0.00453 0.00461 -1.66806 D13 0.05703 0.00015 0.00000 -0.01408 -0.01413 0.04290 D14 0.03123 0.00074 0.00000 -0.00957 -0.00952 0.02171 D15 -3.11283 0.00046 0.00000 -0.01196 -0.01183 -3.12466 D16 -2.19944 -0.00980 0.00000 -0.03770 -0.03802 -2.23746 D17 0.93968 -0.01008 0.00000 -0.04009 -0.04033 0.89935 D18 1.85227 0.00629 0.00000 0.02859 0.02848 1.88075 D19 -1.29180 0.00601 0.00000 0.02621 0.02618 -1.26562 D20 1.00947 -0.00218 0.00000 0.00980 0.00985 1.01932 D21 -1.05851 -0.00323 0.00000 -0.00081 -0.00023 -1.05874 D22 3.08636 -0.00009 0.00000 0.00997 0.01029 3.09664 D23 -2.95065 0.00001 0.00000 0.01773 0.01702 -2.93363 D24 1.26456 -0.00103 0.00000 0.00712 0.00694 1.27150 D25 -0.87376 0.00210 0.00000 0.01791 0.01745 -0.85631 D26 -0.86284 -0.00169 0.00000 0.00661 0.00645 -0.85640 D27 -2.93081 -0.00273 0.00000 -0.00400 -0.00364 -2.93445 D28 1.21405 0.00040 0.00000 0.00679 0.00688 1.22093 D29 -0.00027 -0.00081 0.00000 -0.01975 -0.01988 -0.02015 D30 3.13802 -0.00082 0.00000 -0.01777 -0.01788 3.12014 D31 2.21435 0.00990 0.00000 0.03025 0.03023 2.24458 D32 -0.93055 0.00988 0.00000 0.03224 0.03223 -0.89831 D33 -1.88615 -0.00514 0.00000 0.00524 0.00538 -1.88077 D34 1.25214 -0.00515 0.00000 0.00722 0.00738 1.25952 D35 -1.05370 -0.00172 0.00000 0.01238 0.01154 -1.04216 D36 1.00686 0.00632 0.00000 0.01040 0.01080 1.01765 D37 -3.08564 0.00146 0.00000 0.00092 0.00081 -3.08483 D38 2.93458 -0.00402 0.00000 0.01132 0.01051 2.94509 D39 -1.28804 0.00401 0.00000 0.00934 0.00977 -1.27828 D40 0.90265 -0.00084 0.00000 -0.00014 -0.00022 0.90243 D41 0.83154 -0.00257 0.00000 0.01206 0.01144 0.84298 D42 2.89209 0.00547 0.00000 0.01008 0.01070 2.90279 D43 -1.20040 0.00061 0.00000 0.00060 0.00071 -1.19969 D44 -1.10173 0.00464 0.00000 -0.02733 -0.02747 -1.12920 D45 2.25597 -0.00418 0.00000 -0.04751 -0.04753 2.20844 D46 0.84104 -0.00970 0.00000 -0.02204 -0.02198 0.81906 D47 -2.08444 -0.01852 0.00000 -0.04221 -0.04204 -2.12649 D48 -3.10789 0.00942 0.00000 0.00013 0.00005 -3.10783 D49 0.24981 0.00060 0.00000 -0.02005 -0.02001 0.22981 D50 1.03398 -0.00063 0.00000 0.02554 0.02577 1.05975 D51 -1.37798 0.00677 0.00000 0.04651 0.04631 -1.33167 D52 2.96541 0.00330 0.00000 0.03177 0.03198 2.99739 D53 -0.82263 0.00982 0.00000 0.01859 0.01865 -0.80398 D54 3.04859 0.01722 0.00000 0.03956 0.03919 3.08778 D55 1.10880 0.01375 0.00000 0.02482 0.02486 1.13365 D56 3.12098 -0.00947 0.00000 -0.00553 -0.00533 3.11566 D57 0.70902 -0.00207 0.00000 0.01544 0.01521 0.72423 D58 -1.23077 -0.00554 0.00000 0.00070 0.00088 -1.22989 D59 1.30568 -0.00294 0.00000 -0.02917 -0.02940 1.27628 D60 -2.08428 0.00432 0.00000 -0.01387 -0.01385 -2.09813 D61 -0.73983 0.00656 0.00000 0.03810 0.03832 -0.70151 D62 2.15339 0.01382 0.00000 0.05340 0.05387 2.20726 D63 -3.00000 -0.00877 0.00000 -0.02468 -0.02523 -3.02523 D64 -0.10678 -0.00150 0.00000 -0.00938 -0.00968 -0.11646 D65 -1.20684 -0.00376 0.00000 0.01497 0.01521 -1.19163 D66 2.83047 0.01319 0.00000 0.07100 0.07048 2.90095 D67 0.69082 -0.00691 0.00000 -0.03602 -0.03650 0.65432 D68 -1.55506 0.01004 0.00000 0.02001 0.01878 -1.53628 D69 2.93831 0.00630 0.00000 0.02977 0.03007 2.96838 D70 0.69243 0.02326 0.00000 0.08579 0.08534 0.77777 D71 -0.04587 0.00030 0.00000 -0.00964 -0.00949 -0.05537 D72 -2.91904 -0.00849 0.00000 -0.02979 -0.02972 -2.94876 D73 2.88951 0.00719 0.00000 0.00853 0.00867 2.89818 D74 0.01634 -0.00160 0.00000 -0.01162 -0.01155 0.00479 D75 0.02774 0.00129 0.00000 0.01879 0.01852 0.04626 D76 1.72106 0.02107 0.00000 0.05038 0.05048 1.77154 D77 -2.76530 0.03330 0.00000 0.08904 0.08812 -2.67719 D78 2.48640 -0.01719 0.00000 -0.01525 -0.01532 2.47108 D79 -2.10346 0.00259 0.00000 0.01634 0.01664 -2.08682 D80 -0.30664 0.01481 0.00000 0.05500 0.05428 -0.25236 D81 -1.74934 -0.02090 0.00000 -0.02392 -0.02387 -1.77322 D82 -0.05602 -0.00112 0.00000 0.00767 0.00809 -0.04793 D83 1.74080 0.01111 0.00000 0.04633 0.04572 1.78652 Item Value Threshold Converged? Maximum Force 0.047974 0.000450 NO RMS Force 0.011751 0.000300 NO Maximum Displacement 0.194095 0.001800 NO RMS Displacement 0.046823 0.001200 NO Predicted change in Energy=-3.720047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.440374 3.630654 -1.847897 2 6 0 -0.875628 1.621340 -0.718297 3 6 0 0.284429 2.462863 -0.709651 4 1 0 -0.723666 0.596101 -1.094225 5 1 0 1.218572 2.003199 -1.072156 6 6 0 -0.103661 3.730441 -1.413537 7 8 0 0.512329 4.758796 -1.649789 8 6 0 -1.953399 2.384996 -1.424126 9 8 0 -3.118959 2.121767 -1.678204 10 6 0 -1.962598 1.992556 1.403713 11 6 0 0.278473 3.461316 1.368714 12 6 0 -2.162932 3.387967 1.274365 13 6 0 -0.990733 4.100095 1.225782 14 1 0 -3.129198 3.894376 1.391574 15 1 0 -0.974843 5.199172 1.306513 16 6 0 -0.968377 1.583632 2.449815 17 6 0 0.310437 2.383445 2.412168 18 1 0 -0.812474 0.498857 2.628053 19 1 0 -1.565895 1.968078 3.333154 20 1 0 0.568650 3.242303 3.124858 21 1 0 0.896864 1.547526 2.863362 22 1 0 1.112755 4.168266 1.424475 23 1 0 -2.881400 1.397226 1.411447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.373242 0.000000 3 C 2.373665 1.433167 0.000000 4 H 3.207834 1.102510 2.156142 0.000000 5 H 3.212534 2.157940 1.102417 2.398478 0.000000 6 C 1.409052 2.351085 1.500941 3.210989 2.201864 7 O 2.263847 3.554959 2.491407 4.377712 2.902716 8 C 1.412246 1.497651 2.350408 2.195728 3.214196 9 O 2.263445 2.490860 3.554925 2.899330 4.381270 10 C 3.678186 2.412930 3.120357 3.118450 4.031114 11 C 3.650986 3.012154 2.305763 3.908939 2.994617 12 C 3.213955 2.957840 3.283552 3.933982 4.342615 13 C 3.141664 3.152288 2.837687 4.210906 3.815563 14 H 3.662766 3.833644 4.256434 4.779581 5.343185 15 H 3.553487 4.112248 3.624648 5.197585 4.547898 16 C 4.783660 3.169693 3.510669 3.687183 4.166900 17 C 4.771690 3.433273 3.122937 4.069245 3.620747 18 H 5.498776 3.530157 4.025019 3.724606 4.481041 19 H 5.442721 4.124433 4.473565 4.710982 5.211645 20 H 5.377294 4.413989 3.923235 5.145204 4.424105 21 H 5.656683 3.996931 3.738895 4.381075 3.974850 22 H 4.185202 3.877108 2.854648 4.740954 3.306339 23 H 4.205720 2.934137 3.956907 3.402353 4.831693 6 7 8 9 10 6 C 0.000000 7 O 1.221791 0.000000 8 C 2.287327 3.430112 0.000000 9 O 3.427813 4.487871 1.221628 0.000000 10 C 3.796418 4.806373 2.854955 3.294250 0.000000 11 C 2.821236 3.293858 3.733587 4.756116 2.679716 12 C 3.403337 4.193670 2.886470 3.351852 1.415640 13 C 2.808834 3.310889 3.300046 4.108073 2.327639 14 H 4.129092 4.822638 3.404247 3.544825 2.231149 15 H 3.211667 3.338462 4.041479 4.793349 3.356709 16 C 4.503555 5.392672 4.076748 4.685631 1.500007 17 C 4.076996 4.709835 4.454448 5.344191 2.517233 18 H 5.223026 6.180786 4.612958 5.147578 2.247872 19 H 5.270212 6.077569 4.791211 5.248747 1.969953 20 H 4.613818 5.010008 5.271524 6.158204 3.306271 21 H 4.904899 5.552356 5.216120 6.089533 3.241165 22 H 3.118601 3.187528 4.549273 5.632245 3.767219 23 H 4.597854 5.673510 3.142825 3.182348 1.094840 11 12 13 14 15 11 C 0.000000 12 C 2.444328 0.000000 13 C 1.428059 1.372420 0.000000 14 H 3.435155 1.097205 2.154726 0.000000 15 H 2.143552 2.166346 1.102152 2.520115 0.000000 16 C 2.499822 2.462573 2.798454 3.335949 3.792006 17 C 1.500541 2.901932 2.459155 3.893021 3.286751 18 H 3.398862 3.464558 3.868728 4.292510 4.885263 19 H 3.080662 2.571216 3.052430 3.150282 3.859610 20 H 1.793381 3.302588 2.602687 4.135645 3.085140 21 H 2.505788 3.908259 3.572157 4.887028 4.388802 22 H 1.094949 3.370686 2.113951 4.250914 2.331254 23 H 3.774532 2.120857 3.303724 2.509493 4.254499 16 17 18 19 20 16 C 0.000000 17 C 1.508802 0.000000 18 H 1.110321 2.204361 0.000000 19 H 1.133629 2.131048 1.795389 0.000000 20 H 2.359941 1.145529 3.111401 2.494658 0.000000 21 H 1.910877 1.116349 2.019137 2.542194 1.745959 22 H 3.473149 2.191993 4.315051 3.957152 2.011159 23 H 2.184631 3.487391 2.562743 2.397787 4.271175 21 22 23 21 H 0.000000 22 H 2.997546 0.000000 23 H 4.050423 4.861286 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 2.107576 0.049792 0.390801 2 6 0 0.505735 0.688355 -1.239727 3 6 0 0.542869 -0.743978 -1.207920 4 1 0 0.626835 1.150975 -2.233128 5 1 0 0.681252 -1.246284 -2.179445 6 6 0 1.548756 -1.120780 -0.159571 7 8 0 1.929138 -2.203240 0.260386 8 6 0 1.485657 1.165067 -0.212373 9 8 0 1.813586 2.281980 0.158224 10 6 0 -1.337468 1.321601 0.182887 11 6 0 -1.250067 -1.355602 0.106554 12 6 0 -0.882378 0.703010 1.372121 13 6 0 -0.819644 -0.664877 1.280005 14 1 0 -0.769148 1.211741 2.337642 15 1 0 -0.658824 -1.300114 2.166206 16 6 0 -2.559120 0.704996 -0.431431 17 6 0 -2.500526 -0.800626 -0.509869 18 1 0 -2.988143 1.183753 -1.336718 19 1 0 -3.258634 0.958587 0.423838 20 1 0 -3.033309 -1.516514 0.208381 21 1 0 -3.190874 -0.824555 -1.386843 22 1 0 -1.249034 -2.444369 0.222735 23 1 0 -1.365397 2.415522 0.217983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360563 0.8250000 0.6352912 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 463.8330782833 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) = 0.839215319344E-01 A.U. after 16 cycles Convg = 0.3639D-08 -V/T = 1.0018 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 -0.000825621 0.000842625 0.000229444 2 6 0.009373966 0.025093097 -0.008973932 3 6 -0.027197119 -0.002021080 -0.006146848 4 1 -0.010105774 -0.006520042 0.024210931 5 1 0.008570566 0.007408587 0.023523018 6 6 0.002863924 -0.005132729 0.013765593 7 8 -0.006910499 -0.000500332 -0.004480077 8 6 0.003685394 -0.004407415 0.013760237 9 8 0.002668470 0.006530669 -0.004354243 10 6 -0.011409061 -0.001179805 -0.003099762 11 6 -0.011545589 -0.015772999 -0.019076422 12 6 0.011834906 -0.021824182 0.006877603 13 6 0.034785965 0.012647390 0.015804825 14 1 -0.003836521 -0.004922691 -0.015067427 15 1 -0.002667380 0.002066782 -0.014480201 16 6 -0.028829414 0.030637511 0.000662757 17 6 -0.009780386 0.010086200 0.003471759 18 1 0.000053167 -0.003128864 -0.011546252 19 1 0.002895907 -0.007364419 0.013245162 20 1 -0.016939630 -0.015332720 0.029404269 21 1 0.040047741 0.007722159 -0.030132030 22 1 0.014118585 -0.002990344 -0.015725573 23 1 -0.000851597 -0.011937399 -0.011872830 ------------------------------------------------------------------- Cartesian Forces: Max 0.040047741 RMS 0.014392562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039640772 RMS 0.009883439 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 --- -0.06428 -0.00746 0.00114 0.00174 0.00674 Eigenvalues --- 0.00966 0.01009 0.01222 0.01616 0.01697 Eigenvalues --- 0.01881 0.02024 0.02091 0.02239 0.02481 Eigenvalues --- 0.02660 0.02821 0.02941 0.03247 0.03448 Eigenvalues --- 0.03724 0.03824 0.03976 0.04238 0.04825 Eigenvalues --- 0.05178 0.05441 0.06000 0.07878 0.08447 Eigenvalues --- 0.08697 0.08980 0.10482 0.10835 0.11473 Eigenvalues --- 0.12361 0.13797 0.15318 0.15878 0.18886 Eigenvalues --- 0.24031 0.25524 0.25946 0.26311 0.28104 Eigenvalues --- 0.28595 0.31185 0.31745 0.32301 0.32728 Eigenvalues --- 0.33339 0.33515 0.35805 0.36134 0.36775 Eigenvalues --- 0.37543 0.41328 0.43179 0.46946 0.50086 Eigenvalues --- 0.79317 1.10795 1.11514 Eigenvectors required to have negative eigenvalues: R6 R9 R3 D67 D62 1 0.62847 0.57722 -0.13423 -0.12446 0.11852 D61 D47 D8 D68 D12 1 0.11273 -0.10236 -0.09942 -0.09504 0.09211 RFO step: Lambda0=8.876151325D-04 Lambda=-9.25285942D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.346 Iteration 1 RMS(Cart)= 0.04509735 RMS(Int)= 0.00167667 Iteration 2 RMS(Cart)= 0.00169611 RMS(Int)= 0.00050172 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00050171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66272 -0.00723 0.00000 -0.00680 -0.00687 2.65585 R2 2.66876 -0.00748 0.00000 0.00386 0.00381 2.67257 R3 2.70829 -0.01106 0.00000 -0.00859 -0.00897 2.69933 R4 2.08344 -0.00359 0.00000 -0.00467 -0.00467 2.07877 R5 2.83015 -0.00488 0.00000 -0.01062 -0.01058 2.81957 R6 4.55978 -0.02743 0.00000 0.11434 0.11400 4.67378 R7 2.08327 -0.00356 0.00000 -0.00272 -0.00272 2.08054 R8 2.83637 -0.00489 0.00000 0.00523 0.00523 2.84160 R9 4.35726 -0.03026 0.00000 -0.18593 -0.18585 4.17141 R10 2.30885 -0.00304 0.00000 -0.00070 -0.00070 2.30816 R11 2.30854 -0.00305 0.00000 -0.00063 -0.00063 2.30791 R12 2.67517 -0.01486 0.00000 -0.01404 -0.01359 2.66158 R13 2.83460 -0.00684 0.00000 -0.01056 -0.01012 2.82449 R14 2.06895 0.00712 0.00000 0.00392 0.00392 2.07287 R15 2.69864 -0.01351 0.00000 -0.00888 -0.00904 2.68960 R16 2.83561 0.00024 0.00000 -0.00806 -0.00837 2.82724 R17 2.06915 0.00803 0.00000 0.00557 0.00557 2.07472 R18 2.59350 0.02198 0.00000 0.01794 0.01824 2.61174 R19 2.07342 -0.00050 0.00000 -0.00006 -0.00006 2.07336 R20 2.08277 0.00096 0.00000 -0.00046 -0.00046 2.08231 R21 2.85122 0.01877 0.00000 0.00236 0.00255 2.85378 R22 2.09820 0.00121 0.00000 0.00204 0.00204 2.10024 R23 2.14225 0.00630 0.00000 0.00258 0.00258 2.14483 R24 2.16474 0.00298 0.00000 -0.00484 -0.00484 2.15990 R25 2.10959 0.00308 0.00000 -0.00156 -0.00156 2.10803 A1 1.89081 -0.00354 0.00000 -0.00146 -0.00159 1.88923 A2 2.02252 0.00633 0.00000 0.02312 0.02292 2.04544 A3 1.86079 -0.00052 0.00000 0.00407 0.00394 1.86473 A4 1.84314 0.00483 0.00000 -0.01859 -0.01902 1.82413 A5 1.99617 0.00333 0.00000 0.00970 0.00927 2.00544 A6 2.10020 -0.01398 0.00000 -0.01924 -0.01901 2.08119 A7 1.58264 -0.00071 0.00000 -0.00418 -0.00386 1.57878 A8 2.02536 0.00637 0.00000 0.01373 0.01375 2.03911 A9 1.85851 -0.00080 0.00000 -0.00207 -0.00199 1.85652 A10 1.83134 0.00374 0.00000 0.02619 0.02606 1.85740 A11 2.00096 0.00342 0.00000 0.00719 0.00694 2.00790 A12 2.07047 -0.01282 0.00000 -0.05087 -0.05064 2.01983 A13 1.62717 -0.00075 0.00000 0.00762 0.00743 1.63460 A14 1.90715 0.00246 0.00000 -0.00044 -0.00047 1.90668 A15 2.06950 -0.00980 0.00000 -0.00560 -0.00558 2.06392 A16 2.30654 0.00734 0.00000 0.00604 0.00605 2.31259 A17 1.90684 0.00235 0.00000 -0.00035 -0.00031 1.90653 A18 2.06490 -0.00980 0.00000 -0.01420 -0.01422 2.05068 A19 2.31144 0.00745 0.00000 0.01455 0.01453 2.32597 A20 1.70625 -0.00463 0.00000 -0.02656 -0.02632 1.67993 A21 1.84709 -0.01024 0.00000 -0.05619 -0.05560 1.79149 A22 1.87612 -0.00334 0.00000 0.00690 0.00702 1.88314 A23 2.01113 0.00544 0.00000 0.02126 0.01954 2.03067 A24 2.00190 0.00483 0.00000 0.02152 0.02084 2.02274 A25 1.98567 0.00371 0.00000 0.01527 0.01424 1.99991 A26 1.67677 -0.00207 0.00000 0.02511 0.02557 1.70234 A27 1.89199 -0.01012 0.00000 -0.00690 -0.00710 1.88489 A28 1.90024 -0.00340 0.00000 -0.02615 -0.02656 1.87368 A29 1.99308 0.00975 0.00000 0.00942 0.00882 2.00190 A30 1.97521 -0.00015 0.00000 -0.00283 -0.00246 1.97275 A31 1.99560 0.00328 0.00000 0.00160 0.00163 1.99722 A32 1.97560 0.00584 0.00000 0.01242 0.01292 1.98852 A33 2.17708 -0.00634 0.00000 -0.00960 -0.00996 2.16712 A34 2.11353 0.00186 0.00000 0.00141 0.00100 2.11453 A35 2.12170 -0.00532 0.00000 -0.00861 -0.00875 2.11295 A36 2.01077 0.00716 0.00000 0.01856 0.01849 2.02926 A37 2.12605 -0.00034 0.00000 -0.00502 -0.00507 2.12098 A38 1.98217 0.00247 0.00000 -0.00409 -0.00374 1.97842 A39 2.06163 -0.01573 0.00000 -0.01973 -0.01970 2.04193 A40 1.67259 0.01708 0.00000 0.02836 0.02805 1.70064 A41 1.98548 0.00555 0.00000 0.00443 0.00393 1.98941 A42 1.86128 -0.00474 0.00000 -0.00077 -0.00084 1.86043 A43 1.85485 -0.00223 0.00000 -0.00148 -0.00122 1.85363 A44 1.96068 -0.00459 0.00000 0.01252 0.01260 1.97328 A45 1.46950 0.02475 0.00000 0.06476 0.06734 1.53684 A46 2.18092 -0.02201 0.00000 -0.07258 -0.07380 2.10712 A47 1.60902 0.03964 0.00000 0.06771 0.06856 1.67757 A48 1.76353 -0.01174 0.00000 -0.01074 -0.00746 1.75608 A49 3.56970 0.03505 0.00000 0.08022 0.08116 3.65085 A50 2.72344 -0.02729 0.00000 -0.07741 -0.07659 2.64685 D1 0.03397 0.00136 0.00000 0.00046 0.00051 0.03448 D2 -3.10653 0.00126 0.00000 0.00140 0.00149 -3.10504 D3 -0.03458 -0.00129 0.00000 -0.01092 -0.01100 -0.04558 D4 3.11102 -0.00115 0.00000 -0.01110 -0.01119 3.09983 D5 -0.00767 0.00014 0.00000 -0.00060 -0.00040 -0.00808 D6 2.24297 0.00902 0.00000 0.01800 0.01822 2.26119 D7 -2.32925 0.00921 0.00000 0.03446 0.03455 -2.29471 D8 -2.25159 -0.00877 0.00000 -0.03498 -0.03509 -2.28667 D9 -0.00095 0.00012 0.00000 -0.01638 -0.01646 -0.01741 D10 1.71002 0.00031 0.00000 0.00008 -0.00014 1.70988 D11 2.36448 -0.00941 0.00000 -0.02561 -0.02586 2.33863 D12 -1.66806 -0.00053 0.00000 -0.00701 -0.00724 -1.67530 D13 0.04290 -0.00034 0.00000 0.00945 0.00909 0.05199 D14 0.02171 0.00076 0.00000 0.01738 0.01752 0.03923 D15 -3.12466 0.00054 0.00000 0.01750 0.01765 -3.10701 D16 -2.23746 -0.00977 0.00000 -0.02423 -0.02424 -2.26171 D17 0.89935 -0.00999 0.00000 -0.02412 -0.02412 0.87524 D18 1.88075 0.00554 0.00000 -0.00301 -0.00326 1.87749 D19 -1.26562 0.00532 0.00000 -0.00290 -0.00313 -1.26875 D20 1.01932 -0.00191 0.00000 -0.01818 -0.01762 1.00170 D21 -1.05874 -0.00275 0.00000 -0.01301 -0.01349 -1.07222 D22 3.09664 0.00027 0.00000 -0.00382 -0.00395 3.09269 D23 -2.93363 -0.00045 0.00000 -0.02170 -0.02110 -2.95473 D24 1.27150 -0.00129 0.00000 -0.01654 -0.01697 1.25453 D25 -0.85631 0.00174 0.00000 -0.00735 -0.00743 -0.86374 D26 -0.85640 -0.00164 0.00000 -0.01932 -0.01881 -0.87521 D27 -2.93445 -0.00248 0.00000 -0.01416 -0.01468 -2.94913 D28 1.22093 0.00055 0.00000 -0.00497 -0.00514 1.21579 D29 -0.02015 -0.00095 0.00000 0.01036 0.01035 -0.00980 D30 3.12014 -0.00085 0.00000 0.00924 0.00917 3.12932 D31 2.24458 0.00954 0.00000 0.03253 0.03264 2.27722 D32 -0.89831 0.00964 0.00000 0.03142 0.03146 -0.86685 D33 -1.88077 -0.00453 0.00000 -0.01940 -0.01925 -1.90001 D34 1.25952 -0.00442 0.00000 -0.02052 -0.02042 1.23911 D35 -1.04216 -0.00137 0.00000 -0.01463 -0.01486 -1.05702 D36 1.01765 0.00540 0.00000 0.00452 0.00383 1.02148 D37 -3.08483 0.00069 0.00000 -0.01484 -0.01513 -3.09996 D38 2.94509 -0.00323 0.00000 -0.01662 -0.01639 2.92871 D39 -1.27828 0.00354 0.00000 0.00253 0.00230 -1.27598 D40 0.90243 -0.00117 0.00000 -0.01683 -0.01666 0.88577 D41 0.84298 -0.00189 0.00000 -0.01069 -0.01057 0.83241 D42 2.90279 0.00488 0.00000 0.00845 0.00812 2.91091 D43 -1.19969 0.00018 0.00000 -0.01090 -0.01084 -1.21053 D44 -1.12920 0.00373 0.00000 0.03622 0.03598 -1.09322 D45 2.20844 -0.00445 0.00000 0.01160 0.01143 2.21986 D46 0.81906 -0.00888 0.00000 -0.03647 -0.03677 0.78229 D47 -2.12649 -0.01706 0.00000 -0.06109 -0.06133 -2.18782 D48 -3.10783 0.00850 0.00000 0.03566 0.03577 -3.07206 D49 0.22981 0.00031 0.00000 0.01104 0.01121 0.24102 D50 1.05975 0.00003 0.00000 -0.01769 -0.01769 1.04206 D51 -1.33167 0.00682 0.00000 0.00401 0.00364 -1.32803 D52 2.99739 0.00404 0.00000 -0.00533 -0.00540 2.99199 D53 -0.80398 0.00907 0.00000 0.03704 0.03733 -0.76666 D54 3.08778 0.01586 0.00000 0.05874 0.05866 -3.13675 D55 1.13365 0.01307 0.00000 0.04940 0.04962 1.18328 D56 3.11566 -0.00864 0.00000 -0.03718 -0.03718 3.07848 D57 0.72423 -0.00184 0.00000 -0.01548 -0.01585 0.70838 D58 -1.22989 -0.00463 0.00000 -0.02482 -0.02488 -1.25478 D59 1.27628 -0.00290 0.00000 0.02455 0.02463 1.30091 D60 -2.09813 0.00413 0.00000 0.04694 0.04706 -2.05108 D61 -0.70151 0.00672 0.00000 0.01606 0.01586 -0.68565 D62 2.20726 0.01375 0.00000 0.03845 0.03829 2.24555 D63 -3.02523 -0.00784 0.00000 0.00705 0.00698 -3.01825 D64 -0.11646 -0.00081 0.00000 0.02944 0.02941 -0.08705 D65 -1.19163 -0.00312 0.00000 -0.04336 -0.04331 -1.23495 D66 2.90095 0.01104 0.00000 0.00595 0.00461 2.90556 D67 0.65432 -0.00666 0.00000 -0.01281 -0.01251 0.64181 D68 -1.53628 0.00750 0.00000 0.03651 0.03542 -1.50086 D69 2.96838 0.00651 0.00000 -0.00573 -0.00537 2.96301 D70 0.77777 0.02066 0.00000 0.04358 0.04256 0.82033 D71 -0.05537 0.00046 0.00000 0.01542 0.01507 -0.04030 D72 -2.94876 -0.00796 0.00000 -0.01151 -0.01162 -2.96038 D73 2.89818 0.00725 0.00000 0.03759 0.03736 2.93555 D74 0.00479 -0.00117 0.00000 0.01065 0.01068 0.01546 D75 0.04626 0.00112 0.00000 -0.00973 -0.00972 0.03654 D76 1.77154 0.01891 0.00000 0.04786 0.04752 1.81906 D77 -2.67719 0.02842 0.00000 0.06768 0.06688 -2.61031 D78 2.47108 -0.01468 0.00000 -0.04091 -0.04066 2.43042 D79 -2.08682 0.00310 0.00000 0.01668 0.01658 -2.07024 D80 -0.25236 0.01261 0.00000 0.03650 0.03594 -0.21643 D81 -1.77322 -0.01738 0.00000 -0.04075 -0.04051 -1.81373 D82 -0.04793 0.00040 0.00000 0.01683 0.01672 -0.03121 D83 1.78652 0.00991 0.00000 0.03665 0.03608 1.82261 Item Value Threshold Converged? Maximum Force 0.039641 0.000450 NO RMS Force 0.009883 0.000300 NO Maximum Displacement 0.284795 0.001800 NO RMS Displacement 0.045309 0.001200 NO Predicted change in Energy=-3.088747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.425114 3.620372 -1.846315 2 6 0 -0.859041 1.623907 -0.701558 3 6 0 0.282903 2.480877 -0.657336 4 1 0 -0.699851 0.591613 -1.046689 5 1 0 1.244991 2.043112 -0.965385 6 6 0 -0.104238 3.740564 -1.381526 7 8 0 0.498046 4.777649 -1.613007 8 6 0 -1.931246 2.369368 -1.423282 9 8 0 -3.091632 2.107791 -1.700126 10 6 0 -2.010387 2.013745 1.452376 11 6 0 0.261457 3.447187 1.327220 12 6 0 -2.180284 3.402030 1.286448 13 6 0 -0.993908 4.105784 1.200621 14 1 0 -3.142365 3.920804 1.381676 15 1 0 -0.973075 5.206816 1.239306 16 6 0 -0.986019 1.585704 2.453095 17 6 0 0.300933 2.371003 2.365789 18 1 0 -0.839781 0.492409 2.589218 19 1 0 -1.526335 1.951076 3.381953 20 1 0 0.546030 3.178187 3.136996 21 1 0 0.967211 1.546291 2.712655 22 1 0 1.109984 4.143016 1.361828 23 1 0 -2.929905 1.415666 1.456153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.369975 0.000000 3 C 2.372644 1.428422 0.000000 4 H 3.215399 1.100040 2.164884 0.000000 5 H 3.223856 2.161547 1.100975 2.428141 0.000000 6 C 1.405414 2.347833 1.503708 3.222229 2.207925 7 O 2.256605 3.552255 2.496949 4.390737 2.907754 8 C 1.414263 1.492052 2.345541 2.195124 3.225615 9 O 2.255339 2.493139 3.551632 2.906268 4.398900 10 C 3.715529 2.473258 3.150917 3.159951 4.055110 11 C 3.598032 2.948865 2.207414 3.835865 2.862657 12 C 3.229885 2.976503 3.270184 3.941275 4.318555 13 C 3.115346 3.129886 2.778951 4.181658 3.736156 14 H 3.668670 3.850866 4.238327 4.790234 5.318206 15 H 3.498885 4.076419 3.550418 5.157569 4.448539 16 C 4.776777 3.157439 3.476532 3.649465 4.107631 17 C 4.720379 3.363378 3.025174 3.976532 3.477855 18 H 5.459004 3.479924 3.969199 3.639951 4.402971 19 H 5.489224 4.150589 4.457565 4.705750 5.156361 20 H 5.377204 4.373158 3.866837 5.074033 4.313522 21 H 5.550607 3.872735 3.563505 4.221750 3.721824 22 H 4.122142 3.805329 2.742953 4.657136 3.137474 23 H 4.246342 2.997926 3.990444 3.452017 4.866959 6 7 8 9 10 6 C 0.000000 7 O 1.221423 0.000000 8 C 2.284706 3.425970 0.000000 9 O 3.419353 4.474541 1.221295 0.000000 10 C 3.827049 4.829904 2.898644 3.334097 0.000000 11 C 2.749019 3.235899 3.678980 4.711901 2.689181 12 C 3.397449 4.180026 2.910506 3.380123 1.408450 13 C 2.755427 3.254817 3.283079 4.099604 2.339495 14 H 4.110717 4.791128 3.426595 3.575905 2.218838 15 H 3.126265 3.237912 4.007315 4.767861 3.364092 16 C 4.486120 5.378118 4.066187 4.685662 1.494653 17 C 4.010265 4.654204 4.397691 5.301928 2.510809 18 H 5.182503 6.149127 4.562283 5.106737 2.230963 19 H 5.283498 6.085825 4.840372 5.319985 1.990352 20 H 4.599582 5.012297 5.252354 6.146225 3.275537 21 H 4.767090 5.419700 5.117078 6.021805 3.266942 22 H 3.026928 3.102720 4.489069 5.583124 3.778718 23 H 4.630547 5.698555 3.193433 3.235319 1.096917 11 12 13 14 15 11 C 0.000000 12 C 2.442498 0.000000 13 C 1.423277 1.382072 0.000000 14 H 3.437045 1.097176 2.163994 0.000000 15 H 2.151300 2.171826 1.101909 2.525850 0.000000 16 C 2.507770 2.467058 2.814170 3.354170 3.819150 17 C 1.496113 2.895588 2.458392 3.902135 3.306644 18 H 3.396480 3.458331 3.874072 4.302783 4.905677 19 H 3.107487 2.631361 3.111985 3.239211 3.936608 20 H 1.851657 3.302639 2.642233 4.151733 3.166110 21 H 2.455794 3.922316 3.561353 4.929344 4.397149 22 H 1.097895 3.373515 2.110387 4.258197 2.342182 23 H 3.785299 2.129877 3.324172 2.515234 4.271888 16 17 18 19 20 16 C 0.000000 17 C 1.510154 0.000000 18 H 1.111400 2.209133 0.000000 19 H 1.134996 2.132566 1.796523 0.000000 20 H 2.313201 1.142969 3.071472 2.420847 0.000000 21 H 1.970796 1.115524 2.095502 2.613347 1.737971 22 H 3.481944 2.191467 4.316827 3.979407 2.097656 23 H 2.191232 3.489760 2.550463 2.442413 4.244272 21 22 23 21 H 0.000000 22 H 2.930545 0.000000 23 H 4.096752 4.875247 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 2.105216 0.073745 0.367391 2 6 0 0.478695 0.681300 -1.245708 3 6 0 0.508823 -0.745512 -1.184958 4 1 0 0.558540 1.143934 -2.240535 5 1 0 0.602222 -1.281811 -2.141935 6 6 0 1.540170 -1.104014 -0.151063 7 8 0 1.936731 -2.174947 0.282199 8 6 0 1.463892 1.177643 -0.241093 9 8 0 1.797334 2.294598 0.123307 10 6 0 -1.390729 1.325652 0.239912 11 6 0 -1.186887 -1.351691 0.091673 12 6 0 -0.893418 0.692650 1.395646 13 6 0 -0.777446 -0.679471 1.277504 14 1 0 -0.762376 1.192097 2.363724 15 1 0 -0.564591 -1.316971 2.150711 16 6 0 -2.567817 0.679088 -0.416143 17 6 0 -2.442601 -0.821890 -0.525456 18 1 0 -2.966078 1.167086 -1.331815 19 1 0 -3.323997 0.882306 0.405507 20 1 0 -3.029996 -1.509405 0.173592 21 1 0 -3.039422 -0.923053 -1.462454 22 1 0 -1.152648 -2.445146 0.184184 23 1 0 -1.431993 2.421264 0.273949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2377918 0.8339220 0.6418484 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.7503833351 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) = 0.537982346474E-01 A.U. after 15 cycles Convg = 0.9498D-08 -V/T = 1.0011 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 -0.001145176 0.000987823 0.000450455 2 6 0.006183838 0.020968658 -0.008751630 3 6 -0.021377857 -0.000347588 -0.006260988 4 1 -0.009425025 -0.006180703 0.022677246 5 1 0.007237409 0.006999923 0.021865784 6 6 0.002032241 -0.004147800 0.011127491 7 8 -0.004730061 -0.000090713 -0.004031280 8 6 0.002107109 -0.003422617 0.011680583 9 8 0.001724950 0.004777643 -0.003771268 10 6 -0.010496201 -0.000270842 -0.002467111 11 6 -0.006657164 -0.012317342 -0.017515085 12 6 0.015648250 -0.015614311 0.006537559 13 6 0.021076285 0.008441524 0.015983837 14 1 -0.003313183 -0.004328826 -0.014164046 15 1 -0.002509293 0.001138955 -0.013621976 16 6 -0.022284211 0.025628701 0.001926373 17 6 -0.006054185 0.006841285 0.009889816 18 1 0.000847769 -0.002050724 -0.009910267 19 1 0.002946156 -0.006993731 0.009661100 20 1 -0.013677193 -0.013778663 0.022531379 21 1 0.029630585 0.007873976 -0.029583486 22 1 0.012009723 -0.004361663 -0.013666071 23 1 0.000225234 -0.009752964 -0.010588416 ------------------------------------------------------------------- Cartesian Forces: Max 0.029630585 RMS 0.011944932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032706412 RMS 0.008264146 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06178 -0.00416 0.00116 0.00178 0.00667 Eigenvalues --- 0.00952 0.01017 0.01189 0.01593 0.01677 Eigenvalues --- 0.01914 0.02012 0.02088 0.02227 0.02594 Eigenvalues --- 0.02683 0.02830 0.02945 0.03265 0.03452 Eigenvalues --- 0.03713 0.03940 0.04100 0.04326 0.04823 Eigenvalues --- 0.05168 0.05483 0.05953 0.07813 0.08404 Eigenvalues --- 0.08702 0.08949 0.10482 0.10820 0.11446 Eigenvalues --- 0.12352 0.13730 0.15305 0.15805 0.18891 Eigenvalues --- 0.24019 0.25512 0.25932 0.26309 0.28098 Eigenvalues --- 0.28577 0.31186 0.31739 0.32293 0.32708 Eigenvalues --- 0.33338 0.33514 0.35801 0.36126 0.36773 Eigenvalues --- 0.37542 0.41324 0.43179 0.46936 0.50049 Eigenvalues --- 0.79392 1.10795 1.11516 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D67 D68 1 0.62654 0.59910 -0.13560 -0.12401 -0.11155 D62 D61 D12 A7 D8 1 0.10909 0.10765 0.09527 -0.09197 -0.09118 RFO step: Lambda0=3.333997200D-03 Lambda=-7.57344585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.04753851 RMS(Int)= 0.00165521 Iteration 2 RMS(Cart)= 0.00176776 RMS(Int)= 0.00042318 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00042316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65585 -0.00519 0.00000 0.00496 0.00482 2.66067 R2 2.67257 -0.00566 0.00000 -0.00593 -0.00610 2.66646 R3 2.69933 -0.00745 0.00000 -0.02279 -0.02313 2.67620 R4 2.07877 -0.00268 0.00000 -0.00311 -0.00311 2.07567 R5 2.81957 -0.00352 0.00000 0.00490 0.00493 2.82450 R6 4.67378 -0.02496 0.00000 -0.16715 -0.16742 4.50636 R7 2.08054 -0.00258 0.00000 -0.00493 -0.00493 2.07562 R8 2.84160 -0.00362 0.00000 -0.01147 -0.01138 2.83021 R9 4.17141 -0.02662 0.00000 0.15346 0.15344 4.32485 R10 2.30816 -0.00165 0.00000 -0.00036 -0.00036 2.30779 R11 2.30791 -0.00181 0.00000 -0.00032 -0.00032 2.30759 R12 2.66158 -0.01183 0.00000 -0.01513 -0.01523 2.64635 R13 2.82449 -0.00482 0.00000 -0.00130 -0.00156 2.82293 R14 2.07287 0.00509 0.00000 0.00378 0.00378 2.07665 R15 2.68960 -0.00829 0.00000 -0.02701 -0.02665 2.66296 R16 2.82724 0.00047 0.00000 -0.01579 -0.01533 2.81192 R17 2.07472 0.00609 0.00000 0.00247 0.00247 2.07719 R18 2.61174 0.01304 0.00000 0.01623 0.01651 2.62825 R19 2.07336 -0.00037 0.00000 0.00050 0.00050 2.07386 R20 2.08231 0.00061 0.00000 -0.00051 -0.00051 2.08180 R21 2.85378 0.01368 0.00000 0.00315 0.00341 2.85719 R22 2.10024 0.00092 0.00000 0.00172 0.00172 2.10196 R23 2.14483 0.00425 0.00000 -0.00084 -0.00084 2.14399 R24 2.15990 0.00254 0.00000 0.00232 0.00232 2.16222 R25 2.10803 0.00268 0.00000 0.00059 0.00059 2.10862 A1 1.88923 -0.00270 0.00000 -0.00283 -0.00303 1.88620 A2 2.04544 0.00593 0.00000 0.02403 0.02422 2.06966 A3 1.86473 -0.00042 0.00000 -0.00044 -0.00040 1.86433 A4 1.82413 0.00389 0.00000 0.03498 0.03459 1.85872 A5 2.00544 0.00257 0.00000 0.01161 0.01070 2.01614 A6 2.08119 -0.01280 0.00000 -0.07502 -0.07474 2.00645 A7 1.57878 -0.00008 0.00000 0.00397 0.00394 1.58272 A8 2.03911 0.00615 0.00000 0.03225 0.03144 2.07055 A9 1.85652 -0.00088 0.00000 0.00777 0.00758 1.86410 A10 1.85740 0.00276 0.00000 -0.02104 -0.02138 1.83602 A11 2.00790 0.00261 0.00000 0.01667 0.01557 2.02347 A12 2.01983 -0.01173 0.00000 -0.02985 -0.02919 1.99064 A13 1.63460 0.00023 0.00000 -0.01570 -0.01558 1.61902 A14 1.90668 0.00207 0.00000 -0.00280 -0.00268 1.90400 A15 2.06392 -0.00761 0.00000 -0.01128 -0.01134 2.05258 A16 2.31259 0.00553 0.00000 0.01408 0.01402 2.32661 A17 1.90653 0.00187 0.00000 -0.00177 -0.00173 1.90480 A18 2.05068 -0.00760 0.00000 -0.00299 -0.00301 2.04768 A19 2.32597 0.00573 0.00000 0.00475 0.00473 2.33069 A20 1.67993 -0.00354 0.00000 0.00773 0.00815 1.68808 A21 1.79149 -0.00851 0.00000 0.00364 0.00360 1.79509 A22 1.88314 -0.00337 0.00000 -0.03793 -0.03813 1.84501 A23 2.03067 0.00400 0.00000 0.00859 0.00784 2.03850 A24 2.02274 0.00414 0.00000 0.00877 0.00885 2.03160 A25 1.99991 0.00262 0.00000 0.00173 0.00175 2.00166 A26 1.70234 -0.00135 0.00000 -0.02967 -0.02946 1.67288 A27 1.88489 -0.00873 0.00000 -0.06237 -0.06177 1.82312 A28 1.87368 -0.00352 0.00000 0.00828 0.00832 1.88200 A29 2.00190 0.00741 0.00000 0.02757 0.02574 2.02764 A30 1.97275 0.00108 0.00000 0.02681 0.02602 1.99877 A31 1.99722 0.00257 0.00000 0.01343 0.01199 2.00921 A32 1.98852 0.00571 0.00000 0.01487 0.01487 2.00339 A33 2.16712 -0.00546 0.00000 -0.00759 -0.00786 2.15926 A34 2.11453 0.00085 0.00000 -0.00247 -0.00268 2.11185 A35 2.11295 -0.00439 0.00000 -0.00975 -0.00923 2.10372 A36 2.02926 0.00611 0.00000 0.01957 0.01921 2.04846 A37 2.12098 -0.00040 0.00000 -0.00463 -0.00507 2.11591 A38 1.97842 0.00192 0.00000 -0.00307 -0.00328 1.97514 A39 2.04193 -0.01250 0.00000 -0.02180 -0.02164 2.02029 A40 1.70064 0.01407 0.00000 0.03297 0.03285 1.73349 A41 1.98941 0.00375 0.00000 0.00224 0.00201 1.99142 A42 1.86043 -0.00374 0.00000 -0.00338 -0.00354 1.85689 A43 1.85363 -0.00149 0.00000 0.00036 0.00059 1.85421 A44 1.97328 -0.00373 0.00000 0.00792 0.00857 1.98185 A45 1.53684 0.02166 0.00000 0.04074 0.04159 1.57843 A46 2.10712 -0.01850 0.00000 -0.04602 -0.04662 2.06050 A47 1.67757 0.03271 0.00000 0.05679 0.05692 1.73449 A48 1.75608 -0.00655 0.00000 -0.00333 -0.00159 1.75449 A49 3.65085 0.02898 0.00000 0.06471 0.06549 3.71634 A50 2.64685 -0.02314 0.00000 -0.05212 -0.05186 2.59499 D1 0.03448 0.00117 0.00000 0.01326 0.01336 0.04784 D2 -3.10504 0.00128 0.00000 0.01244 0.01256 -3.09248 D3 -0.04558 -0.00122 0.00000 -0.00298 -0.00311 -0.04870 D4 3.09983 -0.00108 0.00000 -0.00058 -0.00082 3.09901 D5 -0.00808 0.00033 0.00000 -0.00410 -0.00454 -0.01262 D6 2.26119 0.00812 0.00000 0.05204 0.05220 2.31339 D7 -2.29471 0.00902 0.00000 0.03025 0.03032 -2.26438 D8 -2.28667 -0.00785 0.00000 -0.04011 -0.04063 -2.32730 D9 -0.01741 -0.00006 0.00000 0.01604 0.01612 -0.00129 D10 1.70988 0.00084 0.00000 -0.00576 -0.00576 1.70412 D11 2.33863 -0.00891 0.00000 -0.05571 -0.05622 2.28240 D12 -1.67530 -0.00112 0.00000 0.00044 0.00053 -1.67477 D13 0.05199 -0.00022 0.00000 -0.02135 -0.02135 0.03064 D14 0.03923 0.00085 0.00000 -0.00864 -0.00856 0.03067 D15 -3.10701 0.00065 0.00000 -0.01159 -0.01140 -3.11841 D16 -2.26171 -0.00904 0.00000 -0.05084 -0.05116 -2.31286 D17 0.87524 -0.00924 0.00000 -0.05379 -0.05400 0.82124 D18 1.87749 0.00487 0.00000 0.02926 0.02896 1.90645 D19 -1.26875 0.00467 0.00000 0.02631 0.02612 -1.24263 D20 1.00170 -0.00185 0.00000 0.01438 0.01457 1.01627 D21 -1.07222 -0.00283 0.00000 0.00197 0.00273 -1.06949 D22 3.09269 0.00010 0.00000 0.01555 0.01596 3.10866 D23 -2.95473 -0.00064 0.00000 0.01832 0.01766 -2.93708 D24 1.25453 -0.00162 0.00000 0.00591 0.00582 1.26035 D25 -0.86374 0.00131 0.00000 0.01949 0.01905 -0.84469 D26 -0.87521 -0.00174 0.00000 0.01059 0.01041 -0.86480 D27 -2.94913 -0.00272 0.00000 -0.00182 -0.00142 -2.95055 D28 1.21579 0.00021 0.00000 0.01176 0.01181 1.22760 D29 -0.00980 -0.00070 0.00000 -0.01857 -0.01874 -0.02854 D30 3.12932 -0.00085 0.00000 -0.01765 -0.01782 3.11150 D31 2.27722 0.00899 0.00000 0.04539 0.04541 2.32263 D32 -0.86685 0.00884 0.00000 0.04631 0.04633 -0.82052 D33 -1.90001 -0.00354 0.00000 0.00754 0.00780 -1.89222 D34 1.23911 -0.00369 0.00000 0.00846 0.00871 1.24782 D35 -1.05702 -0.00036 0.00000 0.02062 0.01965 -1.03737 D36 1.02148 0.00431 0.00000 0.01708 0.01755 1.03903 D37 -3.09996 0.00011 0.00000 0.00121 0.00113 -3.09883 D38 2.92871 -0.00172 0.00000 0.01969 0.01875 2.94746 D39 -1.27598 0.00295 0.00000 0.01616 0.01665 -1.25933 D40 0.88577 -0.00125 0.00000 0.00028 0.00023 0.88600 D41 0.83241 -0.00075 0.00000 0.02015 0.01942 0.85183 D42 2.91091 0.00392 0.00000 0.01662 0.01732 2.92823 D43 -1.21053 -0.00028 0.00000 0.00074 0.00090 -1.20963 D44 -1.09322 0.00285 0.00000 -0.03179 -0.03189 -1.12510 D45 2.21986 -0.00455 0.00000 -0.06312 -0.06307 2.15679 D46 0.78229 -0.00780 0.00000 -0.02100 -0.02097 0.76132 D47 -2.18782 -0.01520 0.00000 -0.05233 -0.05215 -2.23997 D48 -3.07206 0.00744 0.00000 0.00485 0.00477 -3.06729 D49 0.24102 0.00004 0.00000 -0.02648 -0.02641 0.21460 D50 1.04206 0.00042 0.00000 0.03494 0.03535 1.07742 D51 -1.32803 0.00643 0.00000 0.05989 0.05985 -1.26818 D52 2.99199 0.00406 0.00000 0.04719 0.04743 3.03942 D53 -0.76666 0.00796 0.00000 0.02083 0.02092 -0.74574 D54 -3.13675 0.01397 0.00000 0.04577 0.04542 -3.09133 D55 1.18328 0.01160 0.00000 0.03307 0.03299 1.21627 D56 3.07848 -0.00768 0.00000 -0.00748 -0.00720 3.07127 D57 0.70838 -0.00167 0.00000 0.01746 0.01730 0.72568 D58 -1.25478 -0.00405 0.00000 0.00477 0.00487 -1.24990 D59 1.30091 -0.00276 0.00000 -0.03546 -0.03558 1.26533 D60 -2.05108 0.00413 0.00000 -0.00892 -0.00872 -2.05979 D61 -0.68565 0.00549 0.00000 0.04361 0.04388 -0.64176 D62 2.24555 0.01239 0.00000 0.07014 0.07075 2.31630 D63 -3.01825 -0.00710 0.00000 -0.03280 -0.03354 -3.05179 D64 -0.08705 -0.00020 0.00000 -0.00627 -0.00668 -0.09373 D65 -1.23495 -0.00274 0.00000 0.01880 0.01889 -1.21606 D66 2.90556 0.00820 0.00000 0.04838 0.04807 2.95363 D67 0.64181 -0.00586 0.00000 -0.03999 -0.04060 0.60122 D68 -1.50086 0.00508 0.00000 -0.01041 -0.01141 -1.51227 D69 2.96301 0.00626 0.00000 0.04386 0.04388 3.00689 D70 0.82033 0.01720 0.00000 0.07344 0.07307 0.89340 D71 -0.04030 0.00065 0.00000 -0.01276 -0.01256 -0.05286 D72 -2.96038 -0.00736 0.00000 -0.04355 -0.04338 -3.00376 D73 2.93555 0.00708 0.00000 0.01689 0.01706 2.95261 D74 0.01546 -0.00092 0.00000 -0.01391 -0.01375 0.00171 D75 0.03654 0.00085 0.00000 0.01769 0.01738 0.05392 D76 1.81906 0.01583 0.00000 0.04997 0.04984 1.86890 D77 -2.61031 0.02399 0.00000 0.06982 0.06924 -2.54107 D78 2.43042 -0.01233 0.00000 -0.01731 -0.01738 2.41304 D79 -2.07024 0.00265 0.00000 0.01497 0.01507 -2.05517 D80 -0.21643 0.01081 0.00000 0.03481 0.03447 -0.18195 D81 -1.81373 -0.01448 0.00000 -0.01781 -0.01784 -1.83157 D82 -0.03121 0.00049 0.00000 0.01446 0.01462 -0.01659 D83 1.82261 0.00865 0.00000 0.03431 0.03402 1.85662 Item Value Threshold Converged? Maximum Force 0.032706 0.000450 NO RMS Force 0.008264 0.000300 NO Maximum Displacement 0.204611 0.001800 NO RMS Displacement 0.047785 0.001200 NO Predicted change in Energy=-2.478420D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.420144 3.615821 -1.840028 2 6 0 -0.884199 1.634964 -0.658181 3 6 0 0.270189 2.455303 -0.656477 4 1 0 -0.777557 0.578286 -0.938413 5 1 0 1.235954 2.005485 -0.923636 6 6 0 -0.090970 3.712557 -1.385814 7 8 0 0.520227 4.739093 -1.638935 8 6 0 -1.949888 2.389550 -1.385447 9 8 0 -3.118577 2.152124 -1.648019 10 6 0 -1.990500 2.018444 1.419238 11 6 0 0.259608 3.501601 1.378932 12 6 0 -2.166607 3.398423 1.258824 13 6 0 -0.987750 4.134703 1.208478 14 1 0 -3.143078 3.897256 1.304074 15 1 0 -1.001578 5.236243 1.214236 16 6 0 -0.973855 1.581395 2.422707 17 6 0 0.302128 2.390645 2.367931 18 1 0 -0.812466 0.483614 2.500557 19 1 0 -1.509157 1.891602 3.373720 20 1 0 0.502419 3.137446 3.211351 21 1 0 1.036059 1.590598 2.625531 22 1 0 1.118569 4.186790 1.409633 23 1 0 -2.900454 1.403027 1.389849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.368078 0.000000 3 C 2.367450 1.416182 0.000000 4 H 3.233024 1.098395 2.168053 0.000000 5 H 3.238489 2.168595 1.098369 2.468065 0.000000 6 C 1.407966 2.339884 1.497684 3.239633 2.210980 7 O 2.251048 3.545406 2.498687 4.414441 2.914880 8 C 1.411032 1.494660 2.337619 2.203379 3.241970 9 O 2.250322 2.497935 3.543841 2.908759 4.416806 10 C 3.674198 2.384665 3.100025 3.017252 3.987385 11 C 3.632673 2.990394 2.288611 3.871895 2.914350 12 C 3.194894 2.903319 3.239726 3.835425 4.275609 13 C 3.122434 3.121511 2.807285 4.159499 3.744909 14 H 3.596259 3.751125 4.192061 4.651881 5.264733 15 H 3.482743 4.060657 3.584771 5.136210 4.473795 16 C 4.744362 3.082657 3.434055 3.513102 4.032508 17 C 4.708948 3.337031 3.025267 3.922025 3.443079 18 H 5.387084 3.362793 3.876411 3.440451 4.270506 19 H 5.492178 4.088111 4.441431 4.566676 5.100576 20 H 5.426004 4.376464 3.934380 5.040653 4.349429 21 H 5.484129 3.804224 3.479345 4.125006 3.578921 22 H 4.163095 3.846914 2.826058 4.704244 3.196250 23 H 4.185675 2.883314 3.917615 3.256946 4.777556 6 7 8 9 10 6 C 0.000000 7 O 1.221232 0.000000 8 C 2.281649 3.418490 0.000000 9 O 3.416153 4.464682 1.221126 0.000000 10 C 3.787684 4.801885 2.829421 3.270855 0.000000 11 C 2.794858 3.272129 3.709491 4.732405 2.695249 12 C 3.376545 4.172946 2.838478 3.302914 1.400389 13 C 2.777188 3.278268 3.271042 4.078065 2.351272 14 H 4.072465 4.773865 3.306115 3.429422 2.207178 15 H 3.148188 3.271641 3.970051 4.710199 3.372569 16 C 4.452659 5.357263 4.013451 4.636417 1.493830 17 C 3.999073 4.649489 4.377147 5.280716 2.508923 18 H 5.103971 6.084453 4.475193 5.031178 2.216465 19 H 5.289640 6.111735 4.805399 5.279769 2.016874 20 H 4.670845 5.107922 5.263431 6.139702 3.267794 21 H 4.675874 5.325858 5.063807 5.986613 3.286070 22 H 3.082598 3.155442 4.523048 5.607361 3.790531 23 H 4.575088 5.657201 3.095007 3.136457 1.098916 11 12 13 14 15 11 C 0.000000 12 C 2.431376 0.000000 13 C 1.409175 1.390808 0.000000 14 H 3.426430 1.097441 2.170474 0.000000 15 H 2.150976 2.176434 1.101641 2.527248 0.000000 16 C 2.509599 2.465537 2.827354 3.364532 3.849556 17 C 1.488002 2.887973 2.459645 3.907827 3.335879 18 H 3.393469 3.445535 3.876938 4.303054 4.927258 19 H 3.114450 2.678719 3.160955 3.312971 4.013430 20 H 1.883965 3.317253 2.688238 4.183858 3.264264 21 H 2.410148 3.923415 3.546309 4.952989 4.408451 22 H 1.099200 3.381811 2.116543 4.272775 2.373721 23 H 3.793431 2.130094 3.339668 2.507468 4.281368 16 17 18 19 20 16 C 0.000000 17 C 1.511959 0.000000 18 H 1.112308 2.212843 0.000000 19 H 1.134549 2.131057 1.797282 0.000000 20 H 2.285310 1.144197 3.045813 2.371692 0.000000 21 H 2.020143 1.115835 2.158258 2.669928 1.738015 22 H 3.491797 2.193410 4.316541 4.003807 2.174156 23 H 2.193261 3.491212 2.537457 2.471873 4.231503 21 22 23 21 H 0.000000 22 H 2.868000 0.000000 23 H 4.130161 4.888995 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 2.103932 0.060157 0.346322 2 6 0 0.445392 0.680556 -1.225983 3 6 0 0.494666 -0.734484 -1.197579 4 1 0 0.461837 1.187497 -2.200258 5 1 0 0.535539 -1.278967 -2.150616 6 6 0 1.529749 -1.111427 -0.182900 7 8 0 1.936747 -2.182178 0.240483 8 6 0 1.446937 1.168243 -0.229450 9 8 0 1.784756 2.278980 0.149089 10 6 0 -1.343184 1.324876 0.213625 11 6 0 -1.231481 -1.367623 0.165246 12 6 0 -0.851673 0.709077 1.371337 13 6 0 -0.774231 -0.678032 1.305931 14 1 0 -0.665644 1.241811 2.312594 15 1 0 -0.526194 -1.278862 2.195366 16 6 0 -2.533170 0.693267 -0.431769 17 6 0 -2.446260 -0.814957 -0.492797 18 1 0 -2.878612 1.166924 -1.377046 19 1 0 -3.317738 0.937369 0.350581 20 1 0 -3.114121 -1.421441 0.210996 21 1 0 -2.965093 -0.987789 -1.465438 22 1 0 -1.206149 -2.462966 0.253689 23 1 0 -1.347784 2.423773 0.209014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399888 0.8439076 0.6470059 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 465.6143348567 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) = 0.294511621915E-01 A.U. after 15 cycles Convg = 0.6456D-08 -V/T = 1.0006 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 -0.000872823 0.001013523 0.000515955 2 6 0.006615957 0.015480035 -0.012868229 3 6 -0.017738634 -0.002612904 -0.010386580 4 1 -0.008593603 -0.004806786 0.021937665 5 1 0.006993184 0.006721040 0.021167201 6 6 0.001616110 -0.000529561 0.010317981 7 8 -0.003496542 -0.000670230 -0.003558950 8 6 -0.000285375 -0.001982640 0.010065152 9 8 0.001694618 0.003204206 -0.003413087 10 6 -0.011979076 -0.001052363 0.001166300 11 6 -0.006117631 -0.005081296 -0.011960907 12 6 0.012828650 -0.011691331 0.006458727 13 6 0.017664497 0.006923652 0.015593938 14 1 -0.002205970 -0.003429597 -0.013664674 15 1 -0.001719394 0.000380321 -0.012898078 16 6 -0.016973059 0.020457489 0.001930335 17 6 -0.003198102 0.002772609 0.012997361 18 1 0.002002856 -0.001067178 -0.008389175 19 1 0.002096237 -0.006674092 0.006751085 20 1 -0.011621955 -0.013589567 0.016544271 21 1 0.022107542 0.009122972 -0.026454394 22 1 0.009939703 -0.004929821 -0.012599281 23 1 0.001242809 -0.007958481 -0.009252619 ------------------------------------------------------------------- Cartesian Forces: Max 0.026454394 RMS 0.010286885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026319860 RMS 0.006928529 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 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06271 -0.00123 0.00131 0.00208 0.00673 Eigenvalues --- 0.00983 0.01015 0.01195 0.01564 0.01682 Eigenvalues --- 0.01908 0.02011 0.02086 0.02208 0.02567 Eigenvalues --- 0.02652 0.02852 0.02924 0.03275 0.03444 Eigenvalues --- 0.03700 0.03949 0.04136 0.04326 0.04775 Eigenvalues --- 0.05152 0.05619 0.05891 0.07812 0.08392 Eigenvalues --- 0.08663 0.08936 0.10453 0.10803 0.11424 Eigenvalues --- 0.12335 0.13690 0.15335 0.15736 0.18858 Eigenvalues --- 0.24039 0.25509 0.25918 0.26271 0.28096 Eigenvalues --- 0.28560 0.31182 0.31724 0.32295 0.32699 Eigenvalues --- 0.33342 0.33512 0.35793 0.36123 0.36782 Eigenvalues --- 0.37549 0.41317 0.43185 0.46949 0.49967 Eigenvalues --- 0.79421 1.10795 1.11516 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D67 D62 1 0.62745 0.58607 -0.13740 -0.12897 0.11818 D61 D68 D8 D47 D12 1 0.11306 -0.11293 -0.09648 -0.09641 0.09454 RFO step: Lambda0=6.303045087D-04 Lambda=-6.23222907D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.05653150 RMS(Int)= 0.00210798 Iteration 2 RMS(Cart)= 0.00227920 RMS(Int)= 0.00046388 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00046384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66067 -0.00361 0.00000 0.00420 0.00403 2.66471 R2 2.66646 -0.00380 0.00000 -0.00630 -0.00647 2.66000 R3 2.67620 -0.00537 0.00000 -0.01720 -0.01752 2.65867 R4 2.07567 -0.00181 0.00000 -0.00273 -0.00273 2.07294 R5 2.82450 -0.00185 0.00000 0.00758 0.00764 2.83214 R6 4.50636 -0.01903 0.00000 -0.17937 -0.17968 4.32669 R7 2.07562 -0.00175 0.00000 -0.00512 -0.00512 2.07050 R8 2.83021 -0.00195 0.00000 -0.00909 -0.00904 2.82118 R9 4.32485 -0.02038 0.00000 0.11418 0.11419 4.43904 R10 2.30779 -0.00158 0.00000 -0.00081 -0.00081 2.30698 R11 2.30759 -0.00151 0.00000 -0.00073 -0.00073 2.30687 R12 2.64635 -0.00828 0.00000 -0.00838 -0.00859 2.63776 R13 2.82293 -0.00332 0.00000 -0.00293 -0.00314 2.81979 R14 2.07665 0.00368 0.00000 0.00306 0.00306 2.07972 R15 2.66296 -0.00745 0.00000 -0.02769 -0.02743 2.63553 R16 2.81192 0.00212 0.00000 -0.00702 -0.00643 2.80548 R17 2.07719 0.00434 0.00000 0.00125 0.00125 2.07844 R18 2.62825 0.01147 0.00000 0.01765 0.01769 2.64594 R19 2.07386 -0.00016 0.00000 0.00036 0.00036 2.07422 R20 2.08180 0.00033 0.00000 -0.00041 -0.00041 2.08140 R21 2.85719 0.01002 0.00000 0.00399 0.00448 2.86167 R22 2.10196 0.00076 0.00000 0.00222 0.00222 2.10417 R23 2.14399 0.00285 0.00000 -0.00115 -0.00115 2.14284 R24 2.16222 0.00129 0.00000 -0.00164 -0.00164 2.16058 R25 2.10862 0.00189 0.00000 0.00032 0.00032 2.10894 A1 1.88620 -0.00184 0.00000 -0.00209 -0.00231 1.88389 A2 2.06966 0.00562 0.00000 0.02846 0.02832 2.09798 A3 1.86433 -0.00035 0.00000 -0.00226 -0.00232 1.86201 A4 1.85872 0.00299 0.00000 0.03016 0.02932 1.88804 A5 2.01614 0.00209 0.00000 0.00945 0.00893 2.02506 A6 2.00645 -0.01174 0.00000 -0.08613 -0.08558 1.92087 A7 1.58272 0.00027 0.00000 0.02028 0.02050 1.60322 A8 2.07055 0.00543 0.00000 0.03629 0.03527 2.10583 A9 1.86410 -0.00054 0.00000 0.00694 0.00685 1.87095 A10 1.83602 0.00243 0.00000 -0.01354 -0.01410 1.82192 A11 2.02347 0.00223 0.00000 0.01772 0.01603 2.03950 A12 1.99064 -0.01074 0.00000 -0.03993 -0.03903 1.95161 A13 1.61902 -0.00005 0.00000 -0.02321 -0.02308 1.59593 A14 1.90400 0.00138 0.00000 -0.00227 -0.00218 1.90182 A15 2.05258 -0.00560 0.00000 -0.01077 -0.01081 2.04176 A16 2.32661 0.00422 0.00000 0.01304 0.01300 2.33960 A17 1.90480 0.00127 0.00000 -0.00087 -0.00077 1.90403 A18 2.04768 -0.00558 0.00000 -0.00275 -0.00280 2.04487 A19 2.33069 0.00431 0.00000 0.00360 0.00354 2.33423 A20 1.68808 -0.00284 0.00000 0.00620 0.00683 1.69492 A21 1.79509 -0.00763 0.00000 -0.00535 -0.00572 1.78936 A22 1.84501 -0.00322 0.00000 -0.03854 -0.03855 1.80647 A23 2.03850 0.00344 0.00000 0.00838 0.00766 2.04616 A24 2.03160 0.00365 0.00000 0.01125 0.01109 2.04269 A25 2.00166 0.00209 0.00000 0.00576 0.00567 2.00733 A26 1.67288 -0.00078 0.00000 -0.02158 -0.02141 1.65148 A27 1.82312 -0.00800 0.00000 -0.06400 -0.06366 1.75946 A28 1.88200 -0.00342 0.00000 0.00028 0.00031 1.88232 A29 2.02764 0.00604 0.00000 0.02152 0.01995 2.04760 A30 1.99877 0.00103 0.00000 0.02840 0.02746 2.02624 A31 2.00921 0.00194 0.00000 0.01231 0.01067 2.01989 A32 2.00339 0.00433 0.00000 0.01435 0.01427 2.01766 A33 2.15926 -0.00409 0.00000 -0.00756 -0.00786 2.15140 A34 2.11185 0.00058 0.00000 -0.00218 -0.00242 2.10942 A35 2.10372 -0.00327 0.00000 -0.00632 -0.00581 2.09792 A36 2.04846 0.00504 0.00000 0.01911 0.01870 2.06716 A37 2.11591 -0.00067 0.00000 -0.00783 -0.00830 2.10760 A38 1.97514 0.00162 0.00000 0.00361 0.00326 1.97840 A39 2.02029 -0.00990 0.00000 -0.02398 -0.02371 1.99658 A40 1.73349 0.01131 0.00000 0.03179 0.03165 1.76514 A41 1.99142 0.00233 0.00000 -0.00233 -0.00250 1.98892 A42 1.85689 -0.00279 0.00000 -0.00389 -0.00409 1.85280 A43 1.85421 -0.00092 0.00000 0.00168 0.00190 1.85611 A44 1.98185 -0.00269 0.00000 0.00479 0.00533 1.98718 A45 1.57843 0.01851 0.00000 0.04961 0.05047 1.62890 A46 2.06050 -0.01555 0.00000 -0.04805 -0.04858 2.01192 A47 1.73449 0.02632 0.00000 0.06225 0.06244 1.79693 A48 1.75449 -0.00339 0.00000 0.00591 0.00780 1.76229 A49 3.71634 0.02363 0.00000 0.06704 0.06777 3.78411 A50 2.59499 -0.01953 0.00000 -0.06704 -0.06676 2.52823 D1 0.04784 0.00126 0.00000 0.01452 0.01468 0.06251 D2 -3.09248 0.00117 0.00000 0.01347 0.01368 -3.07880 D3 -0.04870 -0.00124 0.00000 -0.00559 -0.00576 -0.05445 D4 3.09901 -0.00119 0.00000 -0.00243 -0.00272 3.09628 D5 -0.01262 0.00010 0.00000 -0.01528 -0.01552 -0.02814 D6 2.31339 0.00785 0.00000 0.05166 0.05217 2.36556 D7 -2.26438 0.00846 0.00000 0.02389 0.02432 -2.24006 D8 -2.32730 -0.00772 0.00000 -0.05273 -0.05341 -2.38071 D9 -0.00129 0.00004 0.00000 0.01420 0.01428 0.01299 D10 1.70412 0.00064 0.00000 -0.01356 -0.01357 1.69055 D11 2.28240 -0.00890 0.00000 -0.08428 -0.08516 2.19724 D12 -1.67477 -0.00115 0.00000 -0.01735 -0.01747 -1.69224 D13 0.03064 -0.00055 0.00000 -0.04511 -0.04532 -0.01468 D14 0.03067 0.00077 0.00000 -0.00577 -0.00567 0.02500 D15 -3.11841 0.00066 0.00000 -0.00968 -0.00944 -3.12785 D16 -2.31286 -0.00872 0.00000 -0.05240 -0.05251 -2.36537 D17 0.82124 -0.00883 0.00000 -0.05630 -0.05628 0.76496 D18 1.90645 0.00396 0.00000 0.03216 0.03154 1.93799 D19 -1.24263 0.00385 0.00000 0.02826 0.02777 -1.21486 D20 1.01627 -0.00158 0.00000 0.03351 0.03389 1.05016 D21 -1.06949 -0.00226 0.00000 0.02400 0.02507 -1.04442 D22 3.10866 0.00030 0.00000 0.03663 0.03714 -3.13738 D23 -2.93708 -0.00098 0.00000 0.02777 0.02753 -2.90955 D24 1.26035 -0.00167 0.00000 0.01827 0.01870 1.27905 D25 -0.84469 0.00089 0.00000 0.03089 0.03078 -0.81391 D26 -0.86480 -0.00162 0.00000 0.02625 0.02581 -0.83899 D27 -2.95055 -0.00231 0.00000 0.01674 0.01698 -2.93357 D28 1.22760 0.00025 0.00000 0.02937 0.02906 1.25665 D29 -0.02854 -0.00083 0.00000 -0.01822 -0.01841 -0.04695 D30 3.11150 -0.00073 0.00000 -0.01697 -0.01720 3.09429 D31 2.32263 0.00845 0.00000 0.05674 0.05680 2.37943 D32 -0.82052 0.00855 0.00000 0.05799 0.05801 -0.76251 D33 -1.89222 -0.00329 0.00000 0.00274 0.00317 -1.88905 D34 1.24782 -0.00319 0.00000 0.00399 0.00437 1.25219 D35 -1.03737 -0.00030 0.00000 0.04243 0.04127 -0.99611 D36 1.03903 0.00379 0.00000 0.04113 0.04110 1.08013 D37 -3.09883 -0.00011 0.00000 0.02047 0.02025 -3.07858 D38 2.94746 -0.00140 0.00000 0.03580 0.03502 2.98247 D39 -1.25933 0.00268 0.00000 0.03451 0.03485 -1.22448 D40 0.88600 -0.00121 0.00000 0.01384 0.01400 0.90000 D41 0.85183 -0.00054 0.00000 0.04078 0.03993 0.89176 D42 2.92823 0.00355 0.00000 0.03948 0.03977 2.96800 D43 -1.20963 -0.00035 0.00000 0.01882 0.01892 -1.19071 D44 -1.12510 0.00225 0.00000 -0.02534 -0.02513 -1.15024 D45 2.15679 -0.00442 0.00000 -0.06238 -0.06210 2.09469 D46 0.76132 -0.00721 0.00000 -0.02558 -0.02559 0.73573 D47 -2.23997 -0.01387 0.00000 -0.06261 -0.06256 -2.30253 D48 -3.06729 0.00647 0.00000 0.01223 0.01223 -3.05506 D49 0.21460 -0.00020 0.00000 -0.02481 -0.02474 0.18987 D50 1.07742 0.00078 0.00000 0.05135 0.05158 1.12900 D51 -1.26818 0.00601 0.00000 0.07669 0.07663 -1.19155 D52 3.03942 0.00417 0.00000 0.06504 0.06526 3.10468 D53 -0.74574 0.00730 0.00000 0.04408 0.04406 -0.70168 D54 -3.09133 0.01253 0.00000 0.06942 0.06911 -3.02223 D55 1.21627 0.01069 0.00000 0.05777 0.05774 1.27400 D56 3.07127 -0.00674 0.00000 0.00480 0.00491 3.07618 D57 0.72568 -0.00151 0.00000 0.03014 0.02996 0.75564 D58 -1.24990 -0.00335 0.00000 0.01849 0.01858 -1.23132 D59 1.26533 -0.00253 0.00000 -0.03655 -0.03686 1.22847 D60 -2.05979 0.00397 0.00000 -0.00753 -0.00735 -2.06715 D61 -0.64176 0.00540 0.00000 0.04297 0.04310 -0.59867 D62 2.31630 0.01190 0.00000 0.07199 0.07260 2.38890 D63 -3.05179 -0.00654 0.00000 -0.03927 -0.04016 -3.09195 D64 -0.09373 -0.00003 0.00000 -0.01025 -0.01066 -0.10438 D65 -1.21606 -0.00233 0.00000 0.03251 0.03267 -1.18339 D66 2.95363 0.00637 0.00000 0.05975 0.05942 3.01305 D67 0.60122 -0.00547 0.00000 -0.02118 -0.02166 0.57956 D68 -1.51227 0.00323 0.00000 0.00606 0.00509 -1.50718 D69 3.00689 0.00617 0.00000 0.06829 0.06828 3.07517 D70 0.89340 0.01487 0.00000 0.09552 0.09503 0.98843 D71 -0.05286 0.00068 0.00000 -0.01912 -0.01895 -0.07181 D72 -3.00376 -0.00667 0.00000 -0.05212 -0.05201 -3.05577 D73 2.95261 0.00672 0.00000 0.01629 0.01653 2.96914 D74 0.00171 -0.00063 0.00000 -0.01672 -0.01653 -0.01481 D75 0.05392 0.00063 0.00000 -0.01137 -0.01171 0.04221 D76 1.86890 0.01339 0.00000 0.02702 0.02688 1.89578 D77 -2.54107 0.02016 0.00000 0.05568 0.05505 -2.48602 D78 2.41304 -0.01025 0.00000 -0.04650 -0.04660 2.36644 D79 -2.05517 0.00251 0.00000 -0.00811 -0.00800 -2.06317 D80 -0.18195 0.00928 0.00000 0.02055 0.02016 -0.16179 D81 -1.83157 -0.01189 0.00000 -0.04826 -0.04829 -1.87987 D82 -0.01659 0.00087 0.00000 -0.00988 -0.00970 -0.02630 D83 1.85662 0.00764 0.00000 0.01878 0.01847 1.87509 Item Value Threshold Converged? Maximum Force 0.026320 0.000450 NO RMS Force 0.006929 0.000300 NO Maximum Displacement 0.225532 0.001800 NO RMS Displacement 0.057010 0.001200 NO Predicted change in Energy=-2.439251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.395863 3.616829 -1.836324 2 6 0 -0.926381 1.647314 -0.608251 3 6 0 0.250100 2.418350 -0.636329 4 1 0 -0.886356 0.571556 -0.819067 5 1 0 1.219500 1.951054 -0.842166 6 6 0 -0.063619 3.675444 -1.377984 7 8 0 0.571134 4.682787 -1.647626 8 6 0 -1.968503 2.425136 -1.353293 9 8 0 -3.144758 2.226908 -1.612797 10 6 0 -1.974879 2.016773 1.393335 11 6 0 0.249332 3.559421 1.416945 12 6 0 -2.161187 3.391562 1.239648 13 6 0 -0.991828 4.161131 1.210680 14 1 0 -3.149546 3.868988 1.240183 15 1 0 -1.042002 5.260798 1.173846 16 6 0 -0.949590 1.572923 2.382447 17 6 0 0.304932 2.420960 2.368180 18 1 0 -0.754319 0.476699 2.381925 19 1 0 -1.474936 1.803061 3.360644 20 1 0 0.445155 3.100501 3.276895 21 1 0 1.115141 1.672045 2.535962 22 1 0 1.118059 4.233873 1.428129 23 1 0 -2.871212 1.380861 1.335127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.368030 0.000000 3 C 2.363374 1.406910 0.000000 4 H 3.250861 1.096951 2.176138 0.000000 5 H 3.256268 2.179858 1.095660 2.517573 0.000000 6 C 1.410101 2.334558 1.492902 3.259356 2.215178 7 O 2.245206 3.540756 2.500692 4.439933 2.920875 8 C 1.407610 1.498704 2.331584 2.211832 3.263337 9 O 2.245101 2.503245 3.537683 2.910426 4.440350 10 C 3.650497 2.289583 3.038311 2.858016 3.899466 11 C 3.646056 3.023223 2.349037 3.900881 2.937968 12 C 3.177746 2.825221 3.206358 3.716979 4.223512 13 C 3.121496 3.103557 2.826855 4.125051 3.740132 14 H 3.550194 3.646231 4.145267 4.498400 5.206074 15 H 3.448039 4.030695 3.609123 5.097541 4.486992 16 C 4.709006 2.991713 3.356637 3.355060 3.904620 17 C 4.690486 3.312673 3.005010 3.872726 3.370989 18 H 5.297699 3.215757 3.726758 3.205118 4.057640 19 H 5.504950 4.009650 4.396603 4.396932 4.994546 20 H 5.459024 4.368893 3.977021 4.994536 4.345975 21 H 5.404092 3.748933 3.371750 4.058729 3.391236 22 H 4.166197 3.875160 2.882960 4.741322 3.221148 23 H 4.151422 2.762260 3.834789 3.038944 4.669009 6 7 8 9 10 6 C 0.000000 7 O 1.220803 0.000000 8 C 2.278697 3.410773 0.000000 9 O 3.412742 4.454257 1.220742 0.000000 10 C 3.752907 4.778834 2.776826 3.232584 0.000000 11 C 2.814788 3.279803 3.725535 4.740756 2.706923 12 C 3.366360 4.179616 2.773887 3.234234 1.395841 13 C 2.792605 3.299226 3.246772 4.043309 2.366014 14 H 4.051568 4.779662 3.194634 3.291799 2.198635 15 H 3.159497 3.301062 3.909707 4.625089 3.382622 16 C 4.398452 5.312753 3.964871 4.605261 1.492168 17 C 3.967783 4.616646 4.360950 5.271261 2.512216 18 H 4.984571 5.973716 4.384347 4.973453 2.199752 19 H 5.286986 6.128784 4.780354 5.263370 2.041059 20 H 4.717765 5.174013 5.265026 6.128599 3.252512 21 H 4.552148 5.182945 5.020190 5.972169 3.312501 22 H 3.095558 3.156093 4.531523 5.607740 3.805655 23 H 4.528649 5.625769 3.022085 3.079104 1.100538 11 12 13 14 15 11 C 0.000000 12 C 2.422852 0.000000 13 C 1.394661 1.400170 0.000000 14 H 3.417520 1.097629 2.177605 0.000000 15 H 2.149726 2.179667 1.101427 2.526515 0.000000 16 C 2.513122 2.466050 2.841416 3.378829 3.881968 17 C 1.484598 2.880519 2.459591 3.911850 3.362341 18 H 3.382554 3.432273 3.873405 4.306775 4.942653 19 H 3.136218 2.737316 3.227419 3.401283 4.114056 20 H 1.925712 3.320859 2.731135 4.202456 3.361745 21 H 2.358816 3.920649 3.520120 4.969221 4.403155 22 H 1.099862 3.390939 2.122310 4.287297 2.405223 23 H 3.806653 2.134518 3.358194 2.505446 4.292543 16 17 18 19 20 16 C 0.000000 17 C 1.514330 0.000000 18 H 1.113481 2.214126 0.000000 19 H 1.133940 2.129486 1.799004 0.000000 20 H 2.253630 1.143329 3.020604 2.318860 0.000000 21 H 2.072802 1.116004 2.224288 2.721353 1.743087 22 H 3.502363 2.198073 4.304867 4.045625 2.270521 23 H 2.196906 3.498127 2.528741 2.496108 4.210215 21 22 23 21 H 0.000000 22 H 2.791105 0.000000 23 H 4.173464 4.905365 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 2.104470 0.030647 0.318432 2 6 0 0.409732 0.686300 -1.199972 3 6 0 0.460439 -0.719688 -1.204622 4 1 0 0.362831 1.239975 -2.145776 5 1 0 0.427241 -1.276774 -2.147503 6 6 0 1.503247 -1.127031 -0.217010 7 8 0 1.910979 -2.202625 0.191906 8 6 0 1.440760 1.150809 -0.216444 9 8 0 1.798106 2.250173 0.175875 10 6 0 -1.302144 1.334722 0.175245 11 6 0 -1.260931 -1.370707 0.255184 12 6 0 -0.816410 0.747271 1.344577 13 6 0 -0.764258 -0.651925 1.342265 14 1 0 -0.580324 1.318002 2.251947 15 1 0 -0.471599 -1.206169 2.247972 16 6 0 -2.490421 0.699218 -0.465610 17 6 0 -2.445585 -0.814315 -0.445570 18 1 0 -2.765006 1.130344 -1.454839 19 1 0 -3.314062 1.000055 0.253370 20 1 0 -3.185804 -1.315213 0.267435 21 1 0 -2.882947 -1.090721 -1.434397 22 1 0 -1.230335 -2.466464 0.345060 23 1 0 -1.275007 2.433475 0.118782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2422806 0.8561295 0.6535451 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7344620135 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) = 0.549221777533E-02 A.U. after 15 cycles Convg = 0.6479D-08 -V/T = 1.0001 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 -0.000808697 0.001389666 0.000808609 2 6 0.004732369 0.009704955 -0.015903948 3 6 -0.012415809 -0.001345726 -0.010949702 4 1 -0.007362340 -0.003027392 0.020076818 5 1 0.005964019 0.006089832 0.019493214 6 6 0.001164445 0.000804710 0.008444225 7 8 -0.001873973 -0.000422645 -0.003149410 8 6 -0.000706237 -0.001696697 0.007838046 9 8 0.000881187 0.001687040 -0.002945389 10 6 -0.011736826 -0.000494158 0.003636680 11 6 -0.001634429 -0.004160878 -0.007741606 12 6 0.012540378 -0.006605570 0.006315905 13 6 0.007127864 0.006120109 0.014589827 14 1 -0.001247868 -0.002605248 -0.012557266 15 1 -0.001083755 -0.000199613 -0.011777991 16 6 -0.011719993 0.014560479 0.002870930 17 6 -0.001367514 0.000857627 0.012836232 18 1 0.002775222 -0.000222271 -0.006721462 19 1 0.001302798 -0.006178994 0.004122005 20 1 -0.008752854 -0.012242683 0.011024053 21 1 0.014492560 0.008947376 -0.022043384 22 1 0.007900354 -0.004927822 -0.010788732 23 1 0.001829100 -0.006032098 -0.007477656 ------------------------------------------------------------------- Cartesian Forces: Max 0.022043384 RMS 0.008399703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018874528 RMS 0.005439978 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 --- -0.06266 0.00051 0.00139 0.00347 0.00675 Eigenvalues --- 0.00994 0.01011 0.01178 0.01555 0.01702 Eigenvalues --- 0.01909 0.02011 0.02095 0.02190 0.02545 Eigenvalues --- 0.02647 0.02828 0.02916 0.03241 0.03439 Eigenvalues --- 0.03684 0.03931 0.04145 0.04306 0.04705 Eigenvalues --- 0.05127 0.05604 0.05929 0.07769 0.08327 Eigenvalues --- 0.08608 0.08893 0.10426 0.10781 0.11394 Eigenvalues --- 0.12313 0.13615 0.15329 0.15650 0.18871 Eigenvalues --- 0.24038 0.25475 0.25911 0.26253 0.28087 Eigenvalues --- 0.28543 0.31178 0.31712 0.32296 0.32736 Eigenvalues --- 0.33340 0.33513 0.35783 0.36114 0.36781 Eigenvalues --- 0.37576 0.41308 0.43236 0.46956 0.49900 Eigenvalues --- 0.79361 1.10795 1.11521 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D67 D62 1 -0.62358 -0.58986 0.13807 0.13131 -0.12005 D61 D68 D47 D8 D12 1 -0.11478 0.11440 0.09673 0.09671 -0.09593 RFO step: Lambda0=2.154972316D-04 Lambda=-4.83891193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.06359965 RMS(Int)= 0.00347327 Iteration 2 RMS(Cart)= 0.00356829 RMS(Int)= 0.00066326 Iteration 3 RMS(Cart)= 0.00001066 RMS(Int)= 0.00066319 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66471 -0.00204 0.00000 -0.00230 -0.00259 2.66212 R2 2.66000 -0.00194 0.00000 0.00091 0.00062 2.66062 R3 2.65867 -0.00223 0.00000 -0.00798 -0.00775 2.65092 R4 2.07294 -0.00116 0.00000 -0.00539 -0.00539 2.06754 R5 2.83214 -0.00127 0.00000 -0.00327 -0.00317 2.82897 R6 4.32669 -0.01276 0.00000 -0.02702 -0.02744 4.29924 R7 2.07050 -0.00098 0.00000 -0.00428 -0.00428 2.06621 R8 2.82118 -0.00092 0.00000 0.00133 0.00144 2.82262 R9 4.43904 -0.01610 0.00000 -0.09281 -0.09245 4.34659 R10 2.30698 -0.00063 0.00000 -0.00040 -0.00040 2.30658 R11 2.30687 -0.00050 0.00000 -0.00019 -0.00019 2.30668 R12 2.63776 -0.00498 0.00000 -0.01624 -0.01597 2.62179 R13 2.81979 -0.00150 0.00000 -0.00479 -0.00472 2.81507 R14 2.07972 0.00239 0.00000 0.00226 0.00226 2.08198 R15 2.63553 -0.00196 0.00000 -0.00919 -0.00933 2.62620 R16 2.80548 0.00196 0.00000 -0.00108 -0.00118 2.80430 R17 2.07844 0.00311 0.00000 0.00231 0.00231 2.08075 R18 2.64594 0.00642 0.00000 0.01624 0.01638 2.66232 R19 2.07422 -0.00002 0.00000 0.00117 0.00117 2.07539 R20 2.08140 0.00024 0.00000 -0.00195 -0.00195 2.07944 R21 2.86167 0.00621 0.00000 0.00503 0.00502 2.86668 R22 2.10417 0.00071 0.00000 0.00493 0.00493 2.10910 R23 2.14284 0.00170 0.00000 -0.00278 -0.00278 2.14006 R24 2.16058 0.00041 0.00000 -0.01122 -0.01122 2.14936 R25 2.10894 0.00120 0.00000 -0.00018 -0.00018 2.10876 A1 1.88389 -0.00102 0.00000 -0.00125 -0.00141 1.88248 A2 2.09798 0.00502 0.00000 0.04635 0.04447 2.14245 A3 1.86201 -0.00024 0.00000 0.00147 0.00130 1.86331 A4 1.88804 0.00163 0.00000 -0.00163 -0.00201 1.88603 A5 2.02506 0.00142 0.00000 0.01551 0.01430 2.03936 A6 1.92087 -0.01007 0.00000 -0.09344 -0.09251 1.82836 A7 1.60322 0.00109 0.00000 0.02234 0.02250 1.62572 A8 2.10583 0.00457 0.00000 0.04028 0.03902 2.14484 A9 1.87095 -0.00048 0.00000 0.00056 0.00036 1.87131 A10 1.82192 0.00203 0.00000 0.01556 0.01574 1.83766 A11 2.03950 0.00152 0.00000 0.01575 0.01425 2.05374 A12 1.95161 -0.00957 0.00000 -0.09626 -0.09566 1.85595 A13 1.59593 0.00048 0.00000 0.01225 0.01209 1.60802 A14 1.90182 0.00084 0.00000 -0.00091 -0.00065 1.90117 A15 2.04176 -0.00369 0.00000 -0.00679 -0.00692 2.03484 A16 2.33960 0.00285 0.00000 0.00770 0.00757 2.34718 A17 1.90403 0.00083 0.00000 -0.00033 -0.00009 1.90394 A18 2.04487 -0.00371 0.00000 -0.00872 -0.00884 2.03603 A19 2.33423 0.00288 0.00000 0.00906 0.00894 2.34318 A20 1.69492 -0.00176 0.00000 -0.00530 -0.00458 1.69033 A21 1.78936 -0.00668 0.00000 -0.05800 -0.05790 1.73146 A22 1.80647 -0.00287 0.00000 -0.02810 -0.02807 1.77840 A23 2.04616 0.00296 0.00000 0.02347 0.02221 2.06837 A24 2.04269 0.00288 0.00000 0.02627 0.02525 2.06794 A25 2.00733 0.00132 0.00000 0.00818 0.00557 2.01290 A26 1.65148 0.00010 0.00000 0.01741 0.01816 1.66963 A27 1.75946 -0.00658 0.00000 -0.05535 -0.05565 1.70381 A28 1.88232 -0.00355 0.00000 -0.03613 -0.03685 1.84546 A29 2.04760 0.00423 0.00000 0.02173 0.02140 2.06900 A30 2.02624 0.00119 0.00000 0.02343 0.02318 2.04942 A31 2.01989 0.00116 0.00000 0.00340 0.00070 2.02059 A32 2.01766 0.00357 0.00000 0.02065 0.02061 2.03827 A33 2.15140 -0.00315 0.00000 -0.01401 -0.01478 2.13663 A34 2.10942 0.00011 0.00000 -0.00129 -0.00201 2.10741 A35 2.09792 -0.00281 0.00000 -0.01477 -0.01530 2.08261 A36 2.06716 0.00424 0.00000 0.02794 0.02734 2.09450 A37 2.10760 -0.00060 0.00000 -0.00430 -0.00501 2.10260 A38 1.97840 0.00087 0.00000 -0.00279 -0.00307 1.97532 A39 1.99658 -0.00706 0.00000 -0.03120 -0.03113 1.96545 A40 1.76514 0.00851 0.00000 0.03953 0.03924 1.80438 A41 1.98892 0.00115 0.00000 -0.00461 -0.00542 1.98350 A42 1.85280 -0.00161 0.00000 0.00755 0.00742 1.86022 A43 1.85611 -0.00058 0.00000 0.00145 0.00190 1.85801 A44 1.98718 -0.00139 0.00000 0.00887 0.00865 1.99582 A45 1.62890 0.01480 0.00000 0.08318 0.08495 1.71385 A46 2.01192 -0.01223 0.00000 -0.06802 -0.06869 1.94324 A47 1.79693 0.01887 0.00000 0.07989 0.08073 1.87766 A48 1.76229 -0.00068 0.00000 0.02129 0.02443 1.78672 A49 3.78411 0.01748 0.00000 0.08876 0.08938 3.87348 A50 2.52823 -0.01559 0.00000 -0.11310 -0.11242 2.41581 D1 0.06251 0.00101 0.00000 0.00645 0.00638 0.06889 D2 -3.07880 0.00087 0.00000 0.00476 0.00472 -3.07408 D3 -0.05445 -0.00101 0.00000 -0.00788 -0.00786 -0.06232 D4 3.09628 -0.00116 0.00000 -0.00930 -0.00922 3.08707 D5 -0.02814 0.00007 0.00000 -0.00033 0.00010 -0.02803 D6 2.36556 0.00692 0.00000 0.06955 0.07090 2.43646 D7 -2.24006 0.00799 0.00000 0.08830 0.08957 -2.15049 D8 -2.38071 -0.00686 0.00000 -0.07207 -0.07307 -2.45378 D9 0.01299 -0.00001 0.00000 -0.00218 -0.00227 0.01071 D10 1.69055 0.00107 0.00000 0.01656 0.01640 1.70695 D11 2.19724 -0.00854 0.00000 -0.09680 -0.09781 2.09943 D12 -1.69224 -0.00169 0.00000 -0.02692 -0.02702 -1.71926 D13 -0.01468 -0.00061 0.00000 -0.00817 -0.00834 -0.02302 D14 0.02500 0.00064 0.00000 0.00627 0.00633 0.03133 D15 -3.12785 0.00076 0.00000 0.00788 0.00787 -3.11998 D16 -2.36537 -0.00786 0.00000 -0.07836 -0.07794 -2.44331 D17 0.76496 -0.00773 0.00000 -0.07675 -0.07640 0.68856 D18 1.93799 0.00268 0.00000 0.01213 0.01194 1.94993 D19 -1.21486 0.00280 0.00000 0.01374 0.01348 -1.20138 D20 1.05016 -0.00113 0.00000 -0.00711 -0.00734 1.04282 D21 -1.04442 -0.00186 0.00000 -0.01445 -0.01463 -1.05905 D22 -3.13738 0.00052 0.00000 0.01110 0.01021 -3.12717 D23 -2.90955 -0.00113 0.00000 -0.02092 -0.01989 -2.92945 D24 1.27905 -0.00187 0.00000 -0.02826 -0.02719 1.25186 D25 -0.81391 0.00052 0.00000 -0.00271 -0.00235 -0.81626 D26 -0.83899 -0.00148 0.00000 -0.01640 -0.01650 -0.85549 D27 -2.93357 -0.00222 0.00000 -0.02374 -0.02379 -2.95736 D28 1.25665 0.00016 0.00000 0.00181 0.00105 1.25770 D29 -0.04695 -0.00065 0.00000 -0.00259 -0.00250 -0.04945 D30 3.09429 -0.00046 0.00000 -0.00051 -0.00043 3.09387 D31 2.37943 0.00746 0.00000 0.07665 0.07663 2.45606 D32 -0.76251 0.00764 0.00000 0.07873 0.07870 -0.68381 D33 -1.88905 -0.00289 0.00000 -0.02306 -0.02314 -1.91219 D34 1.25219 -0.00270 0.00000 -0.02098 -0.02106 1.23113 D35 -0.99611 0.00007 0.00000 0.00777 0.00778 -0.98832 D36 1.08013 0.00318 0.00000 0.02392 0.02333 1.10346 D37 -3.07858 -0.00029 0.00000 -0.01501 -0.01431 -3.09289 D38 2.98247 -0.00062 0.00000 0.01191 0.01170 2.99417 D39 -1.22448 0.00248 0.00000 0.02806 0.02724 -1.19724 D40 0.90000 -0.00098 0.00000 -0.01087 -0.01040 0.88960 D41 0.89176 -0.00007 0.00000 0.01348 0.01356 0.90532 D42 2.96800 0.00304 0.00000 0.02964 0.02911 2.99710 D43 -1.19071 -0.00043 0.00000 -0.00929 -0.00853 -1.19925 D44 -1.15024 0.00182 0.00000 0.01146 0.01157 -1.13867 D45 2.09469 -0.00401 0.00000 -0.04740 -0.04713 2.04756 D46 0.73573 -0.00610 0.00000 -0.05210 -0.05237 0.68336 D47 -2.30253 -0.01192 0.00000 -0.11096 -0.11106 -2.41359 D48 -3.05506 0.00530 0.00000 0.03915 0.03948 -3.01558 D49 0.18987 -0.00053 0.00000 -0.01971 -0.01922 0.17065 D50 1.12900 0.00103 0.00000 0.01857 0.01829 1.14729 D51 -1.19155 0.00557 0.00000 0.05990 0.05921 -1.13234 D52 3.10468 0.00422 0.00000 0.04812 0.04794 -3.13057 D53 -0.70168 0.00598 0.00000 0.05056 0.05071 -0.65097 D54 -3.02223 0.01052 0.00000 0.09188 0.09163 -2.93060 D55 1.27400 0.00917 0.00000 0.08010 0.08035 1.35436 D56 3.07618 -0.00574 0.00000 -0.04536 -0.04529 3.03089 D57 0.75564 -0.00120 0.00000 -0.00403 -0.00437 0.75126 D58 -1.23132 -0.00255 0.00000 -0.01581 -0.01565 -1.24697 D59 1.22847 -0.00201 0.00000 -0.01634 -0.01662 1.21185 D60 -2.06715 0.00402 0.00000 0.04796 0.04833 -2.01882 D61 -0.59867 0.00456 0.00000 0.03270 0.03260 -0.56607 D62 2.38890 0.01059 0.00000 0.09700 0.09754 2.48644 D63 -3.09195 -0.00569 0.00000 -0.04130 -0.04191 -3.13386 D64 -0.10438 0.00033 0.00000 0.02300 0.02303 -0.08135 D65 -1.18339 -0.00239 0.00000 -0.02718 -0.02658 -1.20998 D66 3.01305 0.00396 0.00000 0.00242 0.00150 3.01455 D67 0.57956 -0.00474 0.00000 -0.03169 -0.03153 0.54802 D68 -1.50718 0.00161 0.00000 -0.00209 -0.00345 -1.51064 D69 3.07517 0.00549 0.00000 0.04937 0.04988 3.12505 D70 0.98843 0.01184 0.00000 0.07897 0.07797 1.06639 D71 -0.07181 0.00082 0.00000 0.01338 0.01313 -0.05868 D72 -3.05577 -0.00577 0.00000 -0.05527 -0.05500 -3.11076 D73 2.96914 0.00628 0.00000 0.06984 0.06993 3.03908 D74 -0.01481 -0.00031 0.00000 0.00120 0.00180 -0.01301 D75 0.04221 0.00030 0.00000 -0.00368 -0.00382 0.03839 D76 1.89578 0.01073 0.00000 0.06573 0.06546 1.96124 D77 -2.48602 0.01589 0.00000 0.10942 0.10860 -2.37742 D78 2.36644 -0.00817 0.00000 -0.05759 -0.05749 2.30895 D79 -2.06317 0.00227 0.00000 0.01181 0.01179 -2.05138 D80 -0.16179 0.00743 0.00000 0.05550 0.05492 -0.10686 D81 -1.87987 -0.00928 0.00000 -0.05349 -0.05339 -1.93325 D82 -0.02630 0.00116 0.00000 0.01592 0.01589 -0.01040 D83 1.87509 0.00631 0.00000 0.05961 0.05903 1.93412 Item Value Threshold Converged? Maximum Force 0.018875 0.000450 NO RMS Force 0.005440 0.000300 NO Maximum Displacement 0.398799 0.001800 NO RMS Displacement 0.064159 0.001200 NO Predicted change in Energy=-2.761827D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.368413 3.590069 -1.854132 2 6 0 -0.938440 1.660485 -0.552704 3 6 0 0.236315 2.427019 -0.568484 4 1 0 -0.936277 0.571681 -0.660168 5 1 0 1.232109 1.985562 -0.663455 6 6 0 -0.052615 3.662749 -1.356216 7 8 0 0.584568 4.664224 -1.640620 8 6 0 -1.957710 2.416220 -1.347082 9 8 0 -3.128522 2.223459 -1.633459 10 6 0 -2.005840 2.046078 1.419066 11 6 0 0.229853 3.587842 1.417209 12 6 0 -2.173496 3.413115 1.251875 13 6 0 -1.003159 4.196606 1.216162 14 1 0 -3.164930 3.881748 1.191924 15 1 0 -1.066851 5.290504 1.115185 16 6 0 -0.952318 1.568490 2.357748 17 6 0 0.303426 2.419078 2.328667 18 1 0 -0.754314 0.474474 2.259902 19 1 0 -1.421547 1.719665 3.377285 20 1 0 0.443349 2.984057 3.305847 21 1 0 1.179084 1.727372 2.324927 22 1 0 1.123287 4.230830 1.390161 23 1 0 -2.889186 1.393644 1.330473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.366830 0.000000 3 C 2.362356 1.402809 0.000000 4 H 3.274593 1.094096 2.196738 0.000000 5 H 3.279462 2.197549 1.093394 2.588622 0.000000 6 C 1.408732 2.332247 1.493664 3.289383 2.223374 7 O 2.239091 3.539147 2.505163 4.474725 2.923934 8 C 1.407939 1.497024 2.328105 2.217543 3.290555 9 O 2.239264 2.506278 3.535214 2.912319 4.473545 10 C 3.674786 2.275061 3.020386 2.764240 3.850307 11 C 3.640897 2.993355 2.300115 3.843511 2.810868 12 C 3.213526 2.802424 3.176992 3.641478 4.159873 13 C 3.150873 3.092731 2.802266 4.082299 3.663073 14 H 3.548381 3.596525 4.096796 4.399281 5.135358 15 H 3.435006 3.996922 3.568267 5.043433 4.401298 16 C 4.690400 2.911938 3.273034 3.178317 3.751444 17 C 4.654253 3.228002 2.897939 3.725973 3.162780 18 H 5.197050 3.057986 3.576807 2.927348 3.843862 19 H 5.555984 3.960013 4.337965 4.225444 4.841504 20 H 5.502283 4.306925 3.919642 4.842747 4.168272 21 H 5.236785 3.573394 3.122522 3.836817 2.999983 22 H 4.140601 3.825195 2.806554 4.672796 3.044735 23 H 4.156771 2.724513 3.800349 2.907254 4.616404 6 7 8 9 10 6 C 0.000000 7 O 1.220590 0.000000 8 C 2.276686 3.406297 0.000000 9 O 3.407289 4.443470 1.220644 0.000000 10 C 3.759109 4.788171 2.791218 3.257268 0.000000 11 C 2.788779 3.261095 3.714759 4.737806 2.715762 12 C 3.370844 4.187925 2.791942 3.263818 1.387390 13 C 2.793862 3.301628 3.263611 4.065811 2.381451 14 H 4.028334 4.763854 3.170442 3.276284 2.182835 15 H 3.128272 3.273205 3.888174 4.605682 3.391216 16 C 4.357627 5.285123 3.931313 4.592884 1.489671 17 C 3.905361 4.568912 4.315539 5.245472 2.509823 18 H 4.871734 5.878833 4.269529 4.884064 2.177903 19 H 5.296752 6.154209 4.805445 5.317436 2.069435 20 H 4.737239 5.225938 5.266618 6.142762 3.230832 21 H 4.337462 4.970322 4.878282 5.871149 3.326544 22 H 3.041061 3.108645 4.503093 5.590143 3.816466 23 H 4.518104 5.620592 3.013737 3.087194 1.101734 11 12 13 14 15 11 C 0.000000 12 C 2.415358 0.000000 13 C 1.389724 1.408838 0.000000 14 H 3.414921 1.098249 2.184714 0.000000 15 H 2.161416 2.183562 1.100394 2.528324 0.000000 16 C 2.521889 2.473231 2.865798 3.406752 3.925618 17 C 1.483973 2.877975 2.470716 3.932058 3.405185 18 H 3.372207 3.415525 3.873705 4.308267 4.960062 19 H 3.171609 2.819675 3.313720 3.534089 4.241910 20 H 1.994264 3.354218 2.815927 4.277172 3.521278 21 H 2.277353 3.902943 3.476876 4.979507 4.382193 22 H 1.101086 3.399495 2.133828 4.306967 2.448515 23 H 3.814502 2.143980 3.380349 2.507168 4.307293 16 17 18 19 20 16 C 0.000000 17 C 1.516984 0.000000 18 H 1.116087 2.214730 0.000000 19 H 1.132469 2.136425 1.801179 0.000000 20 H 2.202411 1.137392 2.970927 2.254247 0.000000 21 H 2.137568 1.115907 2.304780 2.805495 1.755781 22 H 3.511755 2.198957 4.288596 4.090330 2.384662 23 H 2.199391 3.498668 2.503276 2.539624 4.187757 21 22 23 21 H 0.000000 22 H 2.672864 0.000000 23 H 4.201325 4.914583 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 2.115951 0.029577 0.274129 2 6 0 0.362583 0.688201 -1.172869 3 6 0 0.404268 -0.713988 -1.174312 4 1 0 0.216125 1.276978 -2.083329 5 1 0 0.267903 -1.311124 -2.080039 6 6 0 1.484756 -1.125175 -0.228531 7 8 0 1.907964 -2.197516 0.172492 8 6 0 1.432245 1.150901 -0.233287 9 8 0 1.813309 2.244895 0.151340 10 6 0 -1.315794 1.342542 0.216660 11 6 0 -1.244610 -1.371338 0.288432 12 6 0 -0.819395 0.747379 1.367407 13 6 0 -0.754022 -0.659910 1.376793 14 1 0 -0.527855 1.328897 2.252276 15 1 0 -0.397431 -1.196004 2.269156 16 6 0 -2.465226 0.698092 -0.478043 17 6 0 -2.401720 -0.817424 -0.457525 18 1 0 -2.647078 1.124806 -1.493176 19 1 0 -3.354641 0.992948 0.157949 20 1 0 -3.232796 -1.257876 0.181986 21 1 0 -2.668266 -1.179831 -1.478731 22 1 0 -1.184613 -2.469926 0.331969 23 1 0 -1.267652 2.439799 0.129898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2424620 0.8654220 0.6591506 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 467.6647624548 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) = -0.217145014330E-01 A.U. after 15 cycles Convg = 0.3815D-08 -V/T = 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001157594 0.001235633 0.001341715 2 6 0.004186571 0.006707185 -0.015430288 3 6 -0.008849372 -0.001354134 -0.011074200 4 1 -0.005430979 -0.001342186 0.016874335 5 1 0.003445518 0.005138046 0.016434430 6 6 0.000798940 0.000764470 0.005595088 7 8 -0.000314569 -0.000521568 -0.002307540 8 6 -0.001471816 -0.000752130 0.005332789 9 8 0.000732717 0.000323147 -0.002108505 10 6 -0.008603099 -0.002802720 0.004473015 11 6 -0.001604794 -0.000197041 -0.003769522 12 6 0.011285558 0.000841450 0.004667125 13 6 0.000170889 0.000209513 0.013062271 14 1 -0.000259215 -0.001514453 -0.010219872 15 1 -0.000278200 -0.000795858 -0.009247855 16 6 -0.005273971 0.008138705 0.000896691 17 6 0.000799154 -0.000112586 0.011298015 18 1 0.003185209 0.000734913 -0.004464025 19 1 0.000529302 -0.004769686 0.001500836 20 1 -0.004022517 -0.007510498 0.006204906 21 1 0.005650640 0.005236065 -0.015159618 22 1 0.004853871 -0.004325228 -0.008518253 23 1 0.001627755 -0.003331038 -0.005381538 ------------------------------------------------------------------- Cartesian Forces: Max 0.016874335 RMS 0.006227643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010672034 RMS 0.003598163 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 --- -0.06232 0.00056 0.00146 0.00428 0.00654 Eigenvalues --- 0.00969 0.01019 0.01074 0.01530 0.01684 Eigenvalues --- 0.01874 0.01980 0.02040 0.02186 0.02563 Eigenvalues --- 0.02599 0.02839 0.02889 0.03189 0.03442 Eigenvalues --- 0.03636 0.03899 0.04110 0.04510 0.04693 Eigenvalues --- 0.05092 0.05663 0.05849 0.07686 0.08198 Eigenvalues --- 0.08501 0.08857 0.10316 0.10752 0.11370 Eigenvalues --- 0.12284 0.13535 0.15323 0.15522 0.18808 Eigenvalues --- 0.24015 0.25435 0.25872 0.26183 0.28078 Eigenvalues --- 0.28530 0.31171 0.31685 0.32290 0.32717 Eigenvalues --- 0.33336 0.33511 0.35770 0.36098 0.36785 Eigenvalues --- 0.37580 0.41295 0.43243 0.46938 0.49726 Eigenvalues --- 0.79344 1.10795 1.11520 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D67 D62 1 -0.62923 -0.58651 0.14082 0.13345 -0.11874 D68 D61 D12 D8 D6 1 0.11673 -0.11572 -0.09785 0.09549 -0.09434 RFO step: Lambda0=1.324444873D-04 Lambda=-3.09026798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.07050218 RMS(Int)= 0.00362747 Iteration 2 RMS(Cart)= 0.00377488 RMS(Int)= 0.00086128 Iteration 3 RMS(Cart)= 0.00001011 RMS(Int)= 0.00086123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66212 -0.00083 0.00000 0.00035 -0.00016 2.66196 R2 2.66062 -0.00122 0.00000 -0.00076 -0.00129 2.65933 R3 2.65092 -0.00228 0.00000 -0.02054 -0.01980 2.63112 R4 2.06754 -0.00033 0.00000 -0.00429 -0.00429 2.06325 R5 2.82897 -0.00077 0.00000 -0.00342 -0.00326 2.82571 R6 4.29924 -0.00865 0.00000 -0.06318 -0.06335 4.23589 R7 2.06621 -0.00036 0.00000 -0.00384 -0.00384 2.06238 R8 2.82262 -0.00081 0.00000 -0.00240 -0.00218 2.82043 R9 4.34659 -0.01067 0.00000 -0.07864 -0.07842 4.26817 R10 2.30658 -0.00005 0.00000 -0.00022 -0.00022 2.30636 R11 2.30668 -0.00026 0.00000 -0.00039 -0.00039 2.30629 R12 2.62179 -0.00047 0.00000 -0.00490 -0.00480 2.61699 R13 2.81507 -0.00031 0.00000 -0.00303 -0.00318 2.81190 R14 2.08198 0.00110 0.00000 0.00002 0.00002 2.08200 R15 2.62620 -0.00144 0.00000 -0.02051 -0.02056 2.60564 R16 2.80430 0.00169 0.00000 0.00053 0.00055 2.80485 R17 2.08075 0.00162 0.00000 0.00107 0.00107 2.08182 R18 2.66232 0.00002 0.00000 0.00561 0.00567 2.66799 R19 2.07539 0.00015 0.00000 0.00130 0.00130 2.07669 R20 2.07944 0.00007 0.00000 -0.00059 -0.00059 2.07885 R21 2.86668 0.00211 0.00000 0.01262 0.01247 2.87916 R22 2.10910 0.00024 0.00000 0.00592 0.00592 2.11502 R23 2.14006 0.00050 0.00000 -0.00446 -0.00446 2.13560 R24 2.14936 0.00111 0.00000 -0.00937 -0.00937 2.13999 R25 2.10876 0.00124 0.00000 0.00430 0.00430 2.11306 A1 1.88248 -0.00090 0.00000 -0.00323 -0.00347 1.87902 A2 2.14245 0.00352 0.00000 0.04910 0.04526 2.18771 A3 1.86331 0.00012 0.00000 0.00444 0.00417 1.86747 A4 1.88603 0.00079 0.00000 0.00132 0.00110 1.88713 A5 2.03936 0.00085 0.00000 0.02147 0.01959 2.05896 A6 1.82836 -0.00774 0.00000 -0.12477 -0.12335 1.70500 A7 1.62572 0.00122 0.00000 0.03134 0.03125 1.65696 A8 2.14484 0.00328 0.00000 0.04572 0.04291 2.18776 A9 1.87131 -0.00024 0.00000 0.00183 0.00133 1.87264 A10 1.83766 0.00144 0.00000 0.01584 0.01587 1.85353 A11 2.05374 0.00086 0.00000 0.01865 0.01679 2.07053 A12 1.85595 -0.00761 0.00000 -0.12969 -0.12865 1.72731 A13 1.60802 0.00095 0.00000 0.02919 0.02907 1.63710 A14 1.90117 0.00056 0.00000 -0.00099 -0.00044 1.90073 A15 2.03484 -0.00171 0.00000 -0.00414 -0.00442 2.03042 A16 2.34718 0.00115 0.00000 0.00513 0.00486 2.35204 A17 1.90394 0.00041 0.00000 -0.00199 -0.00154 1.90240 A18 2.03603 -0.00175 0.00000 -0.00392 -0.00415 2.03188 A19 2.34318 0.00134 0.00000 0.00593 0.00571 2.34888 A20 1.69033 -0.00098 0.00000 0.00245 0.00319 1.69353 A21 1.73146 -0.00450 0.00000 -0.06019 -0.06044 1.67103 A22 1.77840 -0.00238 0.00000 -0.03625 -0.03614 1.74226 A23 2.06837 0.00148 0.00000 0.01784 0.01680 2.08517 A24 2.06794 0.00215 0.00000 0.02501 0.02394 2.09189 A25 2.01290 0.00059 0.00000 0.00749 0.00458 2.01749 A26 1.66963 0.00035 0.00000 0.01645 0.01730 1.68693 A27 1.70381 -0.00452 0.00000 -0.06114 -0.06161 1.64220 A28 1.84546 -0.00328 0.00000 -0.05336 -0.05391 1.79155 A29 2.06900 0.00253 0.00000 0.02707 0.02667 2.09567 A30 2.04942 0.00138 0.00000 0.02993 0.02912 2.07854 A31 2.02059 0.00030 0.00000 -0.00178 -0.00614 2.01445 A32 2.03827 0.00172 0.00000 0.01438 0.01431 2.05259 A33 2.13663 -0.00129 0.00000 -0.00943 -0.01065 2.12598 A34 2.10741 -0.00026 0.00000 -0.00197 -0.00323 2.10418 A35 2.08261 -0.00070 0.00000 -0.00666 -0.00725 2.07536 A36 2.09450 0.00175 0.00000 0.02008 0.01851 2.11301 A37 2.10260 -0.00064 0.00000 -0.00623 -0.00779 2.09481 A38 1.97532 0.00055 0.00000 0.00449 0.00393 1.97925 A39 1.96545 -0.00368 0.00000 -0.03159 -0.03174 1.93370 A40 1.80438 0.00498 0.00000 0.03430 0.03408 1.83846 A41 1.98350 -0.00042 0.00000 -0.01624 -0.01678 1.96672 A42 1.86022 -0.00055 0.00000 0.01305 0.01272 1.87294 A43 1.85801 -0.00016 0.00000 0.00465 0.00511 1.86313 A44 1.99582 -0.00103 0.00000 -0.00494 -0.00480 1.99102 A45 1.71385 0.00912 0.00000 0.06323 0.06335 1.77719 A46 1.94324 -0.00649 0.00000 -0.01741 -0.01772 1.92551 A47 1.87766 0.00914 0.00000 0.03584 0.03581 1.91347 A48 1.78672 0.00127 0.00000 0.02474 0.02490 1.81162 A49 3.87348 0.00810 0.00000 0.03090 0.03101 3.90449 A50 2.41581 -0.00994 0.00000 -0.10493 -0.10494 2.31088 D1 0.06889 0.00048 0.00000 -0.00153 -0.00168 0.06722 D2 -3.07408 0.00051 0.00000 -0.00062 -0.00081 -3.07489 D3 -0.06232 -0.00060 0.00000 -0.00143 -0.00129 -0.06361 D4 3.08707 -0.00071 0.00000 -0.00368 -0.00340 3.08366 D5 -0.02803 0.00017 0.00000 0.00138 0.00174 -0.02630 D6 2.43646 0.00561 0.00000 0.09623 0.09832 2.53478 D7 -2.15049 0.00707 0.00000 0.13422 0.13632 -2.01417 D8 -2.45378 -0.00565 0.00000 -0.09960 -0.10138 -2.55516 D9 0.01071 -0.00021 0.00000 -0.00474 -0.00480 0.00592 D10 1.70695 0.00125 0.00000 0.03324 0.03320 1.74015 D11 2.09943 -0.00733 0.00000 -0.13657 -0.13821 1.96122 D12 -1.71926 -0.00190 0.00000 -0.04171 -0.04163 -1.76089 D13 -0.02302 -0.00044 0.00000 -0.00373 -0.00363 -0.02665 D14 0.03133 0.00053 0.00000 0.00412 0.00407 0.03540 D15 -3.11998 0.00064 0.00000 0.00684 0.00666 -3.11333 D16 -2.44331 -0.00618 0.00000 -0.10360 -0.10294 -2.54626 D17 0.68856 -0.00607 0.00000 -0.10088 -0.10036 0.58820 D18 1.94993 0.00180 0.00000 0.01692 0.01695 1.96688 D19 -1.20138 0.00191 0.00000 0.01965 0.01953 -1.18185 D20 1.04282 -0.00111 0.00000 -0.01356 -0.01396 1.02886 D21 -1.05905 -0.00134 0.00000 -0.01863 -0.01879 -1.07784 D22 -3.12717 0.00022 0.00000 0.00395 0.00274 -3.12443 D23 -2.92945 -0.00151 0.00000 -0.03698 -0.03533 -2.96478 D24 1.25186 -0.00174 0.00000 -0.04205 -0.04016 1.21170 D25 -0.81626 -0.00018 0.00000 -0.01947 -0.01863 -0.83488 D26 -0.85549 -0.00181 0.00000 -0.02989 -0.03021 -0.88569 D27 -2.95736 -0.00205 0.00000 -0.03496 -0.03504 -2.99240 D28 1.25770 -0.00049 0.00000 -0.01238 -0.01350 1.24420 D29 -0.04945 -0.00018 0.00000 0.00395 0.00407 -0.04538 D30 3.09387 -0.00022 0.00000 0.00282 0.00299 3.09686 D31 2.45606 0.00605 0.00000 0.10570 0.10536 2.56142 D32 -0.68381 0.00601 0.00000 0.10457 0.10428 -0.57953 D33 -1.91219 -0.00198 0.00000 -0.02278 -0.02287 -1.93506 D34 1.23113 -0.00202 0.00000 -0.02391 -0.02395 1.20717 D35 -0.98832 0.00041 0.00000 0.00748 0.00758 -0.98074 D36 1.10346 0.00222 0.00000 0.02706 0.02660 1.13006 D37 -3.09289 -0.00029 0.00000 -0.01606 -0.01472 -3.10761 D38 2.99417 0.00028 0.00000 0.02331 0.02227 3.01643 D39 -1.19724 0.00209 0.00000 0.04289 0.04128 -1.15596 D40 0.88960 -0.00041 0.00000 -0.00023 -0.00004 0.88956 D41 0.90532 0.00063 0.00000 0.02023 0.02056 0.92588 D42 2.99710 0.00244 0.00000 0.03982 0.03957 3.03667 D43 -1.19925 -0.00006 0.00000 -0.00330 -0.00175 -1.20099 D44 -1.13867 0.00102 0.00000 0.00581 0.00621 -1.13246 D45 2.04756 -0.00349 0.00000 -0.07048 -0.06997 1.97759 D46 0.68336 -0.00443 0.00000 -0.05834 -0.05843 0.62493 D47 -2.41359 -0.00893 0.00000 -0.13464 -0.13461 -2.54820 D48 -3.01558 0.00377 0.00000 0.03952 0.03994 -2.97564 D49 0.17065 -0.00074 0.00000 -0.03677 -0.03623 0.13442 D50 1.14729 0.00089 0.00000 0.02349 0.02321 1.17050 D51 -1.13234 0.00437 0.00000 0.07157 0.07112 -1.06121 D52 -3.13057 0.00340 0.00000 0.06095 0.06094 -3.06963 D53 -0.65097 0.00428 0.00000 0.05121 0.05120 -0.59977 D54 -2.93060 0.00777 0.00000 0.09929 0.09911 -2.83149 D55 1.35436 0.00679 0.00000 0.08868 0.08893 1.44328 D56 3.03089 -0.00414 0.00000 -0.04898 -0.04897 2.98192 D57 0.75126 -0.00065 0.00000 -0.00090 -0.00106 0.75020 D58 -1.24697 -0.00163 0.00000 -0.01151 -0.01124 -1.25821 D59 1.21185 -0.00167 0.00000 -0.02986 -0.03016 1.18169 D60 -2.01882 0.00353 0.00000 0.06173 0.06222 -1.95660 D61 -0.56607 0.00282 0.00000 0.02565 0.02584 -0.54023 D62 2.48644 0.00802 0.00000 0.11724 0.11823 2.60466 D63 -3.13386 -0.00487 0.00000 -0.07323 -0.07406 3.07526 D64 -0.08135 0.00033 0.00000 0.01836 0.01832 -0.06304 D65 -1.20998 -0.00153 0.00000 -0.02198 -0.02114 -1.23112 D66 3.01455 0.00111 0.00000 -0.03687 -0.03647 2.97807 D67 0.54802 -0.00314 0.00000 -0.03176 -0.03177 0.51625 D68 -1.51064 -0.00050 0.00000 -0.04665 -0.04711 -1.55774 D69 3.12505 0.00476 0.00000 0.07550 0.07549 -3.08264 D70 1.06639 0.00740 0.00000 0.06061 0.06016 1.12655 D71 -0.05868 0.00080 0.00000 0.01762 0.01760 -0.04108 D72 -3.11076 -0.00455 0.00000 -0.07577 -0.07517 3.09725 D73 3.03908 0.00519 0.00000 0.09235 0.09257 3.13164 D74 -0.01301 -0.00016 0.00000 -0.00105 -0.00020 -0.01322 D75 0.03839 0.00014 0.00000 -0.00054 -0.00061 0.03778 D76 1.96124 0.00681 0.00000 0.06426 0.06417 2.02541 D77 -2.37742 0.01008 0.00000 0.10439 0.10432 -2.27310 D78 2.30895 -0.00501 0.00000 -0.05670 -0.05669 2.25226 D79 -2.05138 0.00166 0.00000 0.00811 0.00809 -2.04329 D80 -0.10686 0.00493 0.00000 0.04824 0.04825 -0.05861 D81 -1.93325 -0.00579 0.00000 -0.05166 -0.05175 -1.98500 D82 -0.01040 0.00088 0.00000 0.01315 0.01303 0.00263 D83 1.93412 0.00415 0.00000 0.05328 0.05319 1.98731 Item Value Threshold Converged? Maximum Force 0.010672 0.000450 NO RMS Force 0.003598 0.000300 NO Maximum Displacement 0.409124 0.001800 NO RMS Displacement 0.071129 0.001200 NO Predicted change in Energy=-2.001573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.344593 3.551524 -1.881390 2 6 0 -0.952479 1.682944 -0.488162 3 6 0 0.212783 2.444991 -0.494199 4 1 0 -0.993806 0.592294 -0.458818 5 1 0 1.227843 2.046879 -0.446956 6 6 0 -0.046093 3.644785 -1.343350 7 8 0 0.597936 4.634575 -1.651722 8 6 0 -1.947984 2.399717 -1.343222 9 8 0 -3.109876 2.198089 -1.657579 10 6 0 -2.032677 2.075899 1.436219 11 6 0 0.206084 3.621799 1.433605 12 6 0 -2.185021 3.442175 1.269192 13 6 0 -1.015438 4.232564 1.243715 14 1 0 -3.173363 3.902115 1.130266 15 1 0 -1.087379 5.316680 1.071383 16 6 0 -0.952092 1.562528 2.321037 17 6 0 0.309320 2.416579 2.293739 18 1 0 -0.746677 0.482424 2.111658 19 1 0 -1.372459 1.616979 3.368642 20 1 0 0.496764 2.873960 3.312599 21 1 0 1.201536 1.763711 2.126262 22 1 0 1.124712 4.224329 1.351612 23 1 0 -2.898664 1.407433 1.305581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363563 0.000000 3 C 2.360961 1.392331 0.000000 4 H 3.302091 1.091827 2.211242 0.000000 5 H 3.307414 2.210870 1.091362 2.655500 0.000000 6 C 1.408647 2.324156 1.492508 3.316362 2.231533 7 O 2.235881 3.531258 2.506488 4.505186 2.923083 8 C 1.407254 1.495300 2.322025 2.226972 3.318684 9 O 2.235643 2.507444 3.529090 2.914337 4.506027 10 C 3.695600 2.241536 2.984096 2.621355 3.765392 11 C 3.660428 2.965571 2.258616 3.768143 2.657230 12 C 3.262583 2.775311 3.139010 3.539326 4.066897 13 C 3.215345 3.082844 2.779261 4.018788 3.559199 14 H 3.540817 3.532188 4.028408 4.269727 5.029924 15 H 3.449755 3.956567 3.519669 4.966900 4.284531 16 C 4.665893 2.811779 3.171944 2.944603 3.556472 17 C 4.631979 3.141549 2.789753 3.550031 2.914064 18 H 5.071618 2.871004 3.400400 2.584664 3.590647 19 H 5.595183 3.880164 4.256775 3.980302 4.637366 20 H 5.552226 4.238467 3.841402 4.653104 3.918263 21 H 5.073492 3.388438 2.882462 3.588088 2.588885 22 H 4.123401 3.762729 2.721154 4.577931 2.826088 23 H 4.143555 2.661026 3.741234 2.721404 4.528613 6 7 8 9 10 6 C 0.000000 7 O 1.220472 0.000000 8 C 2.273188 3.401686 0.000000 9 O 3.402710 4.436707 1.220438 0.000000 10 C 3.759511 4.796074 2.799522 3.278243 0.000000 11 C 2.788477 3.270857 3.720787 4.751627 2.720637 12 C 3.382520 4.206948 2.822696 3.311963 1.384852 13 C 2.824539 3.338883 3.304727 4.116221 2.392288 14 H 3.995599 4.743274 3.142753 3.267999 2.174818 15 H 3.116160 3.274272 3.883251 4.611219 3.395491 16 C 4.310959 5.255747 3.888378 4.570488 1.487991 17 C 3.855285 4.535357 4.280559 5.229871 2.517211 18 H 4.735866 5.762930 4.129812 4.768162 2.156195 19 H 5.298501 6.179999 4.810984 5.349692 2.093025 20 H 4.750445 5.268252 5.279996 6.177971 3.248965 21 H 4.139230 4.783237 4.728773 5.752774 3.321709 22 H 2.994909 3.076656 4.475802 5.576075 3.819949 23 H 4.489960 5.602347 2.984054 3.074097 1.101747 11 12 13 14 15 11 C 0.000000 12 C 2.403472 0.000000 13 C 1.378843 1.411840 0.000000 14 H 3.404593 1.098938 2.186026 0.000000 15 H 2.162609 2.181219 1.100082 2.521069 0.000000 16 C 2.523788 2.481847 2.879884 3.438844 3.958990 17 C 1.484265 2.885009 2.480995 3.961005 3.443183 18 H 3.350102 3.396867 3.858641 4.306532 4.956640 19 H 3.202416 2.898152 3.388814 3.670889 4.364225 20 H 2.043129 3.419115 2.900489 4.391982 3.674158 21 H 2.218826 3.875639 3.433525 4.970363 4.356087 22 H 1.101654 3.401895 2.142883 4.315815 2.482963 23 H 3.815661 2.156567 3.395841 2.515876 4.314837 16 17 18 19 20 16 C 0.000000 17 C 1.523584 0.000000 18 H 1.119222 2.211162 0.000000 19 H 1.130110 2.150153 1.805222 0.000000 20 H 2.191400 1.132435 2.950906 2.253250 0.000000 21 H 2.171756 1.118183 2.331832 2.861902 1.771088 22 H 3.512561 2.195547 4.252248 4.135522 2.462373 23 H 2.200988 3.505138 2.477186 2.574768 4.208058 21 22 23 21 H 0.000000 22 H 2.580819 0.000000 23 H 4.196676 4.911677 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 2.133538 0.019091 0.229582 2 6 0 0.318453 0.686835 -1.129099 3 6 0 0.343900 -0.705263 -1.129331 4 1 0 0.051206 1.313844 -1.982050 5 1 0 0.077526 -1.341517 -1.975084 6 6 0 1.466389 -1.128659 -0.241449 7 8 0 1.902445 -2.202995 0.139613 8 6 0 1.433960 1.144295 -0.244624 9 8 0 1.843067 2.233288 0.124420 10 6 0 -1.312356 1.354215 0.256381 11 6 0 -1.253819 -1.364940 0.324447 12 6 0 -0.825283 0.741813 1.398983 13 6 0 -0.775270 -0.669056 1.414375 14 1 0 -0.459965 1.323266 2.256957 15 1 0 -0.356686 -1.195532 2.284888 16 6 0 -2.422083 0.714409 -0.500765 17 6 0 -2.367957 -0.808108 -0.482819 18 1 0 -2.488360 1.131777 -1.537138 19 1 0 -3.367321 1.023646 0.035935 20 1 0 -3.273978 -1.227616 0.051546 21 1 0 -2.468054 -1.199937 -1.525309 22 1 0 -1.158758 -2.462326 0.305741 23 1 0 -1.223620 2.446092 0.139005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2436451 0.8724428 0.6632238 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 468.6567272710 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) = -0.411627211429E-01 A.U. after 15 cycles Convg = 0.3513D-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 -0.000834932 0.001586893 0.001469944 2 6 -0.001112869 -0.000928290 -0.014137255 3 6 0.000366672 0.000610165 -0.011333719 4 1 -0.003395308 -0.000235150 0.012154163 5 1 0.001494596 0.003654971 0.011885814 6 6 0.000938182 0.002345170 0.002275664 7 8 0.000431588 -0.000751371 -0.001535083 8 6 -0.002527919 -0.000515782 0.002408604 9 8 0.000371745 -0.000563158 -0.001392866 10 6 -0.006053057 0.000880742 0.005573493 11 6 0.006043936 -0.000179121 0.000890946 12 6 0.006257716 -0.000729464 0.003307186 13 6 -0.007001203 0.001182824 0.008324740 14 1 0.000437415 -0.000805805 -0.006884548 15 1 0.000192641 -0.000653590 -0.005928101 16 6 0.000611083 0.004701676 0.000920948 17 6 -0.000940363 -0.002473347 0.007865974 18 1 0.003118555 0.001287708 -0.001875197 19 1 0.000256486 -0.003045848 0.000037966 20 1 -0.002564978 -0.004974093 0.003657164 21 1 0.001025734 0.002757122 -0.009019330 22 1 0.002318769 -0.002167456 -0.005686765 23 1 0.000565513 -0.000984796 -0.002979741 ------------------------------------------------------------------- Cartesian Forces: Max 0.014137255 RMS 0.004416276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005906066 RMS 0.002185187 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 --- -0.06247 0.00053 0.00139 0.00419 0.00691 Eigenvalues --- 0.00998 0.01018 0.01303 0.01490 0.01681 Eigenvalues --- 0.01926 0.01994 0.02134 0.02276 0.02538 Eigenvalues --- 0.02615 0.02819 0.02922 0.03107 0.03427 Eigenvalues --- 0.03583 0.03846 0.04037 0.04396 0.04553 Eigenvalues --- 0.05032 0.05390 0.05794 0.07574 0.07966 Eigenvalues --- 0.08391 0.08775 0.10106 0.10717 0.11266 Eigenvalues --- 0.12247 0.13420 0.15303 0.15413 0.18793 Eigenvalues --- 0.23984 0.25383 0.25848 0.26152 0.28089 Eigenvalues --- 0.28509 0.31166 0.31679 0.32287 0.32713 Eigenvalues --- 0.33338 0.33510 0.35760 0.36085 0.36783 Eigenvalues --- 0.37596 0.41283 0.43296 0.46968 0.49557 Eigenvalues --- 0.79242 1.10795 1.11520 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D67 D62 1 0.62434 0.58343 -0.14172 -0.13576 0.12596 D68 D61 D8 D47 D6 1 -0.11885 0.11802 -0.10166 -0.10056 0.10024 RFO step: Lambda0=3.280972093D-05 Lambda=-1.60509696D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.06669442 RMS(Int)= 0.00311756 Iteration 2 RMS(Cart)= 0.00338415 RMS(Int)= 0.00078350 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00078348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66196 0.00082 0.00000 -0.00098 -0.00130 2.66066 R2 2.65933 0.00100 0.00000 0.00221 0.00177 2.66110 R3 2.63112 0.00396 0.00000 0.03254 0.03315 2.66427 R4 2.06325 0.00069 0.00000 -0.00110 -0.00110 2.06215 R5 2.82571 0.00032 0.00000 -0.00521 -0.00518 2.82053 R6 4.23589 -0.00173 0.00000 -0.04151 -0.04147 4.19442 R7 2.06238 0.00057 0.00000 -0.00097 -0.00097 2.06141 R8 2.82043 0.00060 0.00000 -0.00104 -0.00080 2.81963 R9 4.26817 -0.00352 0.00000 -0.09989 -0.09985 4.16832 R10 2.30636 0.00001 0.00000 -0.00024 -0.00024 2.30612 R11 2.30629 0.00010 0.00000 -0.00022 -0.00022 2.30607 R12 2.61699 -0.00144 0.00000 -0.00560 -0.00563 2.61136 R13 2.81190 0.00192 0.00000 0.00553 0.00540 2.81730 R14 2.08200 0.00051 0.00000 0.00000 0.00000 2.08200 R15 2.60564 0.00456 0.00000 0.03188 0.03174 2.63737 R16 2.80485 0.00270 0.00000 0.00471 0.00488 2.80973 R17 2.08182 0.00117 0.00000 -0.00089 -0.00089 2.08093 R18 2.66799 -0.00111 0.00000 -0.00446 -0.00465 2.66334 R19 2.07669 0.00014 0.00000 0.00197 0.00197 2.07866 R20 2.07885 0.00027 0.00000 -0.00167 -0.00167 2.07718 R21 2.87916 -0.00221 0.00000 -0.00348 -0.00344 2.87572 R22 2.11502 -0.00032 0.00000 0.00423 0.00423 2.11926 R23 2.13560 -0.00021 0.00000 -0.00505 -0.00505 2.13055 R24 2.13999 0.00086 0.00000 -0.00689 -0.00689 2.13310 R25 2.11306 0.00056 0.00000 0.00590 0.00590 2.11896 A1 1.87902 0.00089 0.00000 0.00534 0.00509 1.88411 A2 2.18771 0.00178 0.00000 0.01858 0.01359 2.20131 A3 1.86747 -0.00008 0.00000 -0.00296 -0.00288 1.86459 A4 1.88713 -0.00014 0.00000 -0.00908 -0.00922 1.87790 A5 2.05896 0.00072 0.00000 0.03559 0.03655 2.09551 A6 1.70500 -0.00484 0.00000 -0.11860 -0.11875 1.58626 A7 1.65696 0.00156 0.00000 0.06488 0.06469 1.72166 A8 2.18776 0.00199 0.00000 0.01845 0.01488 2.20264 A9 1.87264 -0.00043 0.00000 -0.00492 -0.00565 1.86699 A10 1.85353 0.00003 0.00000 0.01629 0.01621 1.86974 A11 2.07053 0.00061 0.00000 0.03063 0.03172 2.10225 A12 1.72731 -0.00512 0.00000 -0.13549 -0.13542 1.59189 A13 1.63710 0.00192 0.00000 0.06491 0.06470 1.70180 A14 1.90073 -0.00013 0.00000 0.00236 0.00281 1.90354 A15 2.03042 -0.00024 0.00000 -0.00065 -0.00088 2.02954 A16 2.35204 0.00037 0.00000 -0.00170 -0.00193 2.35011 A17 1.90240 -0.00026 0.00000 0.00193 0.00207 1.90447 A18 2.03188 -0.00021 0.00000 -0.00252 -0.00259 2.02929 A19 2.34888 0.00047 0.00000 0.00061 0.00054 2.34942 A20 1.69353 0.00012 0.00000 0.00285 0.00342 1.69694 A21 1.67103 -0.00267 0.00000 -0.04752 -0.04753 1.62350 A22 1.74226 -0.00180 0.00000 -0.03030 -0.03038 1.71187 A23 2.08517 0.00094 0.00000 0.01585 0.01524 2.10041 A24 2.09189 0.00055 0.00000 0.01155 0.01066 2.10255 A25 2.01749 0.00040 0.00000 0.00533 0.00366 2.02115 A26 1.68693 0.00025 0.00000 0.01570 0.01605 1.70298 A27 1.64220 -0.00207 0.00000 -0.02782 -0.02806 1.61414 A28 1.79155 -0.00254 0.00000 -0.04999 -0.04991 1.74165 A29 2.09567 -0.00008 0.00000 -0.00130 -0.00129 2.09438 A30 2.07854 0.00127 0.00000 0.01768 0.01722 2.09576 A31 2.01445 0.00074 0.00000 0.01102 0.00949 2.02394 A32 2.05259 0.00129 0.00000 0.01312 0.01315 2.06573 A33 2.12598 -0.00072 0.00000 -0.00899 -0.01006 2.11592 A34 2.10418 -0.00064 0.00000 -0.00605 -0.00712 2.09707 A35 2.07536 -0.00059 0.00000 -0.00736 -0.00774 2.06762 A36 2.11301 0.00056 0.00000 -0.00237 -0.00366 2.10935 A37 2.09481 0.00003 0.00000 0.00949 0.00812 2.10293 A38 1.97925 0.00095 0.00000 0.00394 0.00343 1.98268 A39 1.93370 -0.00123 0.00000 -0.01359 -0.01360 1.92010 A40 1.83846 0.00233 0.00000 0.02019 0.01997 1.85842 A41 1.96672 -0.00148 0.00000 -0.02220 -0.02225 1.94447 A42 1.87294 -0.00035 0.00000 0.01407 0.01392 1.88686 A43 1.86313 0.00004 0.00000 0.00188 0.00205 1.86518 A44 1.99102 -0.00004 0.00000 0.00449 0.00432 1.99534 A45 1.77719 0.00562 0.00000 0.07526 0.07580 1.85300 A46 1.92551 -0.00439 0.00000 -0.03649 -0.03727 1.88824 A47 1.91347 0.00311 0.00000 0.02579 0.02607 1.93954 A48 1.81162 0.00185 0.00000 0.02952 0.03041 1.84202 A49 3.90449 0.00307 0.00000 0.03027 0.03039 3.93489 A50 2.31088 -0.00569 0.00000 -0.10276 -0.10249 2.20839 D1 0.06722 0.00014 0.00000 -0.02457 -0.02479 0.04243 D2 -3.07489 0.00025 0.00000 -0.02240 -0.02269 -3.09758 D3 -0.06361 -0.00019 0.00000 0.01964 0.01982 -0.04378 D4 3.08366 -0.00033 0.00000 0.01609 0.01640 3.10006 D5 -0.02630 0.00013 0.00000 0.00102 0.00111 -0.02519 D6 2.53478 0.00393 0.00000 0.08570 0.08668 2.62146 D7 -2.01417 0.00591 0.00000 0.16151 0.16248 -1.85168 D8 -2.55516 -0.00390 0.00000 -0.09273 -0.09360 -2.64877 D9 0.00592 -0.00010 0.00000 -0.00805 -0.00803 -0.00212 D10 1.74015 0.00187 0.00000 0.06776 0.06777 1.80792 D11 1.96122 -0.00556 0.00000 -0.16066 -0.16132 1.79990 D12 -1.76089 -0.00176 0.00000 -0.07598 -0.07575 -1.83663 D13 -0.02665 0.00021 0.00000 -0.00016 0.00005 -0.02660 D14 0.03540 0.00016 0.00000 -0.00705 -0.00712 0.02829 D15 -3.11333 0.00033 0.00000 -0.00260 -0.00282 -3.11615 D16 -2.54626 -0.00399 0.00000 -0.08706 -0.08667 -2.63292 D17 0.58820 -0.00382 0.00000 -0.08262 -0.08237 0.50583 D18 1.96688 0.00056 0.00000 0.00597 0.00632 1.97321 D19 -1.18185 0.00073 0.00000 0.01041 0.01062 -1.17123 D20 1.02886 -0.00012 0.00000 -0.00623 -0.00668 1.02218 D21 -1.07784 -0.00057 0.00000 -0.01337 -0.01370 -1.09155 D22 -3.12443 0.00004 0.00000 -0.00103 -0.00216 -3.12659 D23 -2.96478 -0.00081 0.00000 -0.05466 -0.05225 -3.01703 D24 1.21170 -0.00126 0.00000 -0.06180 -0.05927 1.15243 D25 -0.83488 -0.00065 0.00000 -0.04947 -0.04774 -0.88262 D26 -0.88569 -0.00059 0.00000 -0.02572 -0.02637 -0.91207 D27 -2.99240 -0.00104 0.00000 -0.03286 -0.03339 -3.02579 D28 1.24420 -0.00044 0.00000 -0.02053 -0.02186 1.22235 D29 -0.04538 0.00002 0.00000 0.02064 0.02068 -0.02470 D30 3.09686 -0.00013 0.00000 0.01791 0.01804 3.11490 D31 2.56142 0.00409 0.00000 0.09496 0.09474 2.65616 D32 -0.57953 0.00394 0.00000 0.09223 0.09210 -0.48742 D33 -1.93506 -0.00062 0.00000 -0.01851 -0.01885 -1.95391 D34 1.20717 -0.00076 0.00000 -0.02124 -0.02148 1.18569 D35 -0.98074 0.00075 0.00000 0.01051 0.01035 -0.97039 D36 1.13006 0.00034 0.00000 0.00662 0.00627 1.13633 D37 -3.10761 0.00002 0.00000 0.00029 0.00073 -3.10688 D38 3.01643 0.00114 0.00000 0.05269 0.05085 3.06728 D39 -1.15596 0.00073 0.00000 0.04880 0.04676 -1.10919 D40 0.88956 0.00041 0.00000 0.04247 0.04123 0.93079 D41 0.92588 0.00094 0.00000 0.02959 0.03069 0.95657 D42 3.03667 0.00053 0.00000 0.02570 0.02661 3.06328 D43 -1.20099 0.00021 0.00000 0.01937 0.02107 -1.17992 D44 -1.13246 -0.00003 0.00000 0.00183 0.00187 -1.13059 D45 1.97759 -0.00265 0.00000 -0.06789 -0.06792 1.90967 D46 0.62493 -0.00287 0.00000 -0.04847 -0.04853 0.57640 D47 -2.54820 -0.00549 0.00000 -0.11819 -0.11832 -2.66652 D48 -2.97564 0.00187 0.00000 0.03272 0.03287 -2.94277 D49 0.13442 -0.00075 0.00000 -0.03700 -0.03692 0.09749 D50 1.17050 0.00105 0.00000 0.03226 0.03227 1.20277 D51 -1.06121 0.00332 0.00000 0.07075 0.07068 -0.99054 D52 -3.06963 0.00259 0.00000 0.06402 0.06404 -3.00558 D53 -0.59977 0.00230 0.00000 0.05385 0.05394 -0.54583 D54 -2.83149 0.00457 0.00000 0.09234 0.09235 -2.73914 D55 1.44328 0.00384 0.00000 0.08562 0.08572 1.52900 D56 2.98192 -0.00227 0.00000 -0.02543 -0.02544 2.95649 D57 0.75020 0.00000 0.00000 0.01306 0.01298 0.76318 D58 -1.25821 -0.00073 0.00000 0.00633 0.00634 -1.25187 D59 1.18169 -0.00044 0.00000 -0.02128 -0.02145 1.16025 D60 -1.95660 0.00280 0.00000 0.06219 0.06186 -1.89474 D61 -0.54023 0.00186 0.00000 0.00217 0.00210 -0.53813 D62 2.60466 0.00510 0.00000 0.08564 0.08541 2.69007 D63 3.07526 -0.00290 0.00000 -0.06525 -0.06540 3.00986 D64 -0.06304 0.00034 0.00000 0.01823 0.01791 -0.04513 D65 -1.23112 -0.00122 0.00000 0.00430 0.00422 -1.22690 D66 2.97807 0.00054 0.00000 -0.00124 -0.00205 2.97602 D67 0.51625 -0.00218 0.00000 0.00570 0.00596 0.52222 D68 -1.55774 -0.00043 0.00000 0.00017 -0.00031 -1.55805 D69 -3.08264 0.00256 0.00000 0.07265 0.07296 -3.00968 D70 1.12655 0.00432 0.00000 0.06711 0.06668 1.19324 D71 -0.04108 0.00072 0.00000 0.02076 0.02067 -0.02041 D72 3.09725 -0.00249 0.00000 -0.06185 -0.06235 3.03490 D73 3.13164 0.00330 0.00000 0.08963 0.08974 -3.06180 D74 -0.01322 0.00009 0.00000 0.00702 0.00673 -0.00649 D75 0.03778 -0.00027 0.00000 -0.03320 -0.03319 0.00459 D76 2.02541 0.00388 0.00000 0.03979 0.03948 2.06489 D77 -2.27310 0.00542 0.00000 0.06956 0.06930 -2.20380 D78 2.25226 -0.00242 0.00000 -0.06760 -0.06738 2.18488 D79 -2.04329 0.00172 0.00000 0.00539 0.00529 -2.03801 D80 -0.05861 0.00327 0.00000 0.03516 0.03511 -0.02351 D81 -1.98500 -0.00343 0.00000 -0.06899 -0.06888 -2.05388 D82 0.00263 0.00071 0.00000 0.00400 0.00379 0.00642 D83 1.98731 0.00226 0.00000 0.03377 0.03361 2.02092 Item Value Threshold Converged? Maximum Force 0.005906 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.386727 0.001800 NO RMS Displacement 0.066979 0.001200 NO Predicted change in Energy=-1.058907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.316602 3.511403 -1.934564 2 6 0 -0.986627 1.710849 -0.439033 3 6 0 0.191839 2.484756 -0.434016 4 1 0 -1.049908 0.634109 -0.273392 5 1 0 1.201689 2.119506 -0.242308 6 6 0 -0.034504 3.628857 -1.364669 7 8 0 0.625638 4.594085 -1.713644 8 6 0 -1.939992 2.381224 -1.371461 9 8 0 -3.085944 2.162107 -1.729187 10 6 0 -2.054121 2.101633 1.467357 11 6 0 0.202564 3.639711 1.445192 12 6 0 -2.197639 3.466942 1.309546 13 6 0 -1.035405 4.263774 1.284623 14 1 0 -3.181107 3.917908 1.111097 15 1 0 -1.100461 5.338101 1.061409 16 6 0 -0.942082 1.551784 2.294200 17 6 0 0.313664 2.411149 2.275253 18 1 0 -0.720553 0.496372 1.986455 19 1 0 -1.322371 1.510316 3.354754 20 1 0 0.517076 2.761066 3.328982 21 1 0 1.211761 1.808006 1.980360 22 1 0 1.132056 4.213738 1.306852 23 1 0 -2.910597 1.427575 1.306306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363787 0.000000 3 C 2.362423 1.409872 0.000000 4 H 3.333083 1.091243 2.234419 0.000000 5 H 3.338098 2.234822 1.090851 2.697602 0.000000 6 C 1.407960 2.332829 1.492083 3.345212 2.250779 7 O 2.234571 3.540775 2.504975 4.534666 2.936019 8 C 1.408192 1.492558 2.331142 2.247314 3.348678 9 O 2.234580 2.505047 3.539128 2.932501 4.538327 10 C 3.755590 2.219590 2.967548 2.488429 3.677441 11 C 3.707706 2.947031 2.205779 3.681829 2.481317 12 C 3.361912 2.758250 3.116778 3.442081 3.972313 13 C 3.317876 3.080714 2.761296 3.949948 3.454561 14 H 3.594117 3.477032 3.977193 4.152367 4.926952 15 H 3.515593 3.926989 3.471010 4.889968 4.166405 16 C 4.675770 2.738221 3.098287 2.728788 3.369264 17 C 4.646599 3.090069 2.713005 3.393050 2.685471 18 H 4.981975 2.725572 3.262638 2.287871 3.361095 19 H 5.655198 3.813890 4.194895 3.742381 4.436310 20 H 5.624082 4.190706 3.787120 4.467268 3.692480 21 H 4.961937 3.270446 2.706925 3.401849 2.244413 22 H 4.122618 3.715021 2.627548 4.480165 2.605869 23 H 4.169700 2.613066 3.710992 2.566554 4.448356 6 7 8 9 10 6 C 0.000000 7 O 1.220344 0.000000 8 C 2.277612 3.405334 0.000000 9 O 3.405218 4.437409 1.220322 0.000000 10 C 3.798899 4.848938 2.854836 3.359496 0.000000 11 C 2.819865 3.326871 3.756045 4.803570 2.731081 12 C 3.443370 4.287310 2.903957 3.424263 1.381873 13 C 2.902356 3.443512 3.378914 4.207703 2.397088 14 H 4.014234 4.788287 3.172516 3.340525 2.166997 15 H 3.153353 3.351701 3.920050 4.670814 3.398380 16 C 4.304097 5.270310 3.888557 4.599596 1.490850 17 C 3.853967 4.557833 4.287002 5.258792 2.520893 18 H 4.638227 5.682800 4.039220 4.709113 2.150518 19 H 5.331019 6.244440 4.845312 5.420468 2.108881 20 H 4.804962 5.366547 5.317484 6.239037 3.242153 21 H 4.007230 4.663845 4.636468 5.688268 3.318942 22 H 2.973208 3.086182 4.468662 5.587328 3.826026 23 H 4.500184 5.625998 3.003658 3.128019 1.101745 11 12 13 14 15 11 C 0.000000 12 C 2.410234 0.000000 13 C 1.395637 1.409380 0.000000 14 H 3.411487 1.099982 2.180315 0.000000 15 H 2.174785 2.183256 1.099197 2.519624 0.000000 16 C 2.527938 2.492750 2.895315 3.465762 3.985104 17 C 1.486845 2.890318 2.496709 3.979825 3.469902 18 H 3.320496 3.385894 3.845129 4.304357 4.943923 19 H 3.241323 2.962661 3.456780 3.779603 4.467730 20 H 2.102284 3.456308 2.974514 4.464735 3.794657 21 H 2.158710 3.850464 3.400677 4.950212 4.318844 22 H 1.101181 3.412416 2.168152 4.327726 2.511686 23 H 3.821597 2.160402 3.400124 2.512576 4.316107 16 17 18 19 20 16 C 0.000000 17 C 1.521764 0.000000 18 H 1.121462 2.195308 0.000000 19 H 1.127436 2.157182 1.806241 0.000000 20 H 2.159231 1.128789 2.909114 2.224546 0.000000 21 H 2.191618 1.121303 2.335435 2.898172 1.791561 22 H 3.516092 2.203836 4.208661 4.186479 2.564657 23 H 2.205995 3.507440 2.475083 2.593347 4.197423 21 22 23 21 H 0.000000 22 H 2.499502 0.000000 23 H 4.194391 4.909760 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 2.164323 0.014782 0.201555 2 6 0 0.291323 0.697606 -1.068530 3 6 0 0.304582 -0.712183 -1.060953 4 1 0 -0.090097 1.333101 -1.869451 5 1 0 -0.084167 -1.364376 -1.844200 6 6 0 1.477756 -1.132281 -0.240289 7 8 0 1.939104 -2.206508 0.109616 8 6 0 1.455829 1.145208 -0.249196 9 8 0 1.898252 2.230671 0.090242 10 6 0 -1.340957 1.360540 0.281566 11 6 0 -1.272856 -1.369191 0.333856 12 6 0 -0.880159 0.742078 1.428187 13 6 0 -0.830996 -0.666178 1.455612 14 1 0 -0.469943 1.325680 2.265500 15 1 0 -0.378356 -1.191917 2.308225 16 6 0 -2.397216 0.715467 -0.549597 17 6 0 -2.352168 -0.805329 -0.519288 18 1 0 -2.350621 1.105546 -1.599999 19 1 0 -3.386777 1.045339 -0.121735 20 1 0 -3.324426 -1.178003 -0.083407 21 1 0 -2.305936 -1.229055 -1.556418 22 1 0 -1.132202 -2.459781 0.275296 23 1 0 -1.221734 2.447478 0.146675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2431781 0.8604889 0.6550782 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 468.0563006994 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) = -0.501219363836E-01 A.U. after 15 cycles Convg = 0.3083D-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 -0.000679496 0.000916132 0.001243803 2 6 0.011060558 0.007844606 -0.009148325 3 6 -0.012390532 -0.006206222 -0.007836778 4 1 -0.001791323 0.000770645 0.004973416 5 1 0.000249160 0.001761703 0.003986546 6 6 0.000575819 -0.000765017 0.002347588 7 8 0.000542472 -0.000332269 -0.000952327 8 6 0.000414500 -0.001329886 0.002375618 9 8 0.000096089 -0.000466997 -0.000886459 10 6 -0.000097556 -0.003567853 0.003317833 11 6 -0.011837442 0.005967176 0.000904961 12 6 0.005536504 0.004928648 0.000986356 13 6 0.007316590 -0.007853316 0.006259029 14 1 0.000404384 -0.000209457 -0.003402016 15 1 -0.000135289 -0.000494729 -0.002904663 16 6 -0.001316519 0.001915444 -0.001331267 17 6 0.001199738 -0.000315764 0.004636884 18 1 0.001725710 0.000840986 -0.000021051 19 1 -0.000071889 -0.001761543 0.000018169 20 1 0.000457345 -0.000423342 0.000465552 21 1 -0.001104120 -0.000867190 -0.001875495 22 1 0.000154733 -0.000414872 -0.002461212 23 1 -0.000309438 0.000063120 -0.000696160 ------------------------------------------------------------------- Cartesian Forces: Max 0.012390532 RMS 0.003935758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011489239 RMS 0.001623836 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 --- -0.06198 0.00064 0.00138 0.00425 0.00667 Eigenvalues --- 0.00980 0.01009 0.01226 0.01517 0.01710 Eigenvalues --- 0.01944 0.01971 0.02104 0.02127 0.02500 Eigenvalues --- 0.02563 0.02794 0.02962 0.03060 0.03414 Eigenvalues --- 0.03532 0.03791 0.03979 0.04394 0.04594 Eigenvalues --- 0.04998 0.05466 0.06016 0.07448 0.07762 Eigenvalues --- 0.08330 0.08747 0.09873 0.10702 0.11227 Eigenvalues --- 0.12223 0.13343 0.15225 0.15357 0.18969 Eigenvalues --- 0.24012 0.25428 0.25889 0.26294 0.28200 Eigenvalues --- 0.28491 0.31170 0.31677 0.32287 0.32792 Eigenvalues --- 0.33339 0.33510 0.35747 0.36073 0.36797 Eigenvalues --- 0.37593 0.41274 0.43283 0.47055 0.49430 Eigenvalues --- 0.79248 1.10795 1.11519 Eigenvectors required to have negative eigenvalues: R9 R6 D62 R3 D67 1 0.60730 0.57700 0.13973 -0.13804 -0.13186 D47 D8 D68 D61 D6 1 -0.12232 -0.11880 -0.11831 0.11672 0.11533 RFO step: Lambda0=6.168399228D-04 Lambda=-5.78840140D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.925 Iteration 1 RMS(Cart)= 0.04824994 RMS(Int)= 0.00127921 Iteration 2 RMS(Cart)= 0.00150864 RMS(Int)= 0.00053630 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00053630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66066 -0.00111 0.00000 0.00084 0.00064 2.66130 R2 2.66110 -0.00109 0.00000 -0.00134 -0.00155 2.65955 R3 2.66427 -0.01021 0.00000 -0.03434 -0.03414 2.63013 R4 2.06215 0.00010 0.00000 0.00224 0.00224 2.06439 R5 2.82053 -0.00158 0.00000 -0.00221 -0.00214 2.81838 R6 4.19442 0.00079 0.00000 -0.16834 -0.16840 4.02602 R7 2.06141 0.00034 0.00000 0.00457 0.00457 2.06598 R8 2.81963 -0.00153 0.00000 -0.00319 -0.00311 2.81652 R9 4.16832 0.00165 0.00000 -0.07039 -0.07035 4.09797 R10 2.30612 0.00030 0.00000 -0.00068 -0.00068 2.30543 R11 2.30607 0.00025 0.00000 -0.00054 -0.00054 2.30554 R12 2.61136 0.00119 0.00000 0.02209 0.02180 2.63316 R13 2.81730 -0.00115 0.00000 -0.00464 -0.00410 2.81319 R14 2.08200 0.00030 0.00000 0.00049 0.00049 2.08249 R15 2.63737 -0.01149 0.00000 -0.04675 -0.04681 2.59056 R16 2.80973 0.00174 0.00000 0.02283 0.02262 2.83235 R17 2.08093 0.00022 0.00000 0.00170 0.00170 2.08263 R18 2.66334 -0.00436 0.00000 -0.01674 -0.01711 2.64623 R19 2.07866 0.00017 0.00000 -0.00042 -0.00042 2.07825 R20 2.07718 0.00011 0.00000 0.00332 0.00332 2.08050 R21 2.87572 -0.00214 0.00000 0.01136 0.01178 2.88749 R22 2.11926 -0.00044 0.00000 0.00200 0.00200 2.12126 R23 2.13055 0.00011 0.00000 -0.00278 -0.00278 2.12776 R24 2.13310 0.00039 0.00000 -0.01013 -0.01013 2.12297 R25 2.11896 0.00008 0.00000 0.00142 0.00142 2.12037 A1 1.88411 -0.00212 0.00000 -0.00429 -0.00478 1.87933 A2 2.20131 0.00057 0.00000 0.00936 0.00705 2.20835 A3 1.86459 0.00097 0.00000 0.00545 0.00511 1.86970 A4 1.87790 0.00005 0.00000 0.00585 0.00557 1.88348 A5 2.09551 -0.00054 0.00000 0.01276 0.01374 2.10925 A6 1.58626 -0.00197 0.00000 -0.10044 -0.10060 1.48565 A7 1.72166 0.00005 0.00000 0.05610 0.05592 1.77757 A8 2.20264 0.00000 0.00000 0.01056 0.00890 2.21153 A9 1.86699 0.00125 0.00000 0.00523 0.00507 1.87206 A10 1.86974 0.00062 0.00000 0.01481 0.01482 1.88457 A11 2.10225 -0.00055 0.00000 0.00304 0.00395 2.10620 A12 1.59189 -0.00147 0.00000 -0.09246 -0.09217 1.49972 A13 1.70180 -0.00056 0.00000 0.05289 0.05197 1.75377 A14 1.90354 -0.00014 0.00000 -0.00217 -0.00225 1.90129 A15 2.02954 0.00000 0.00000 0.00024 0.00024 2.02978 A16 2.35011 0.00014 0.00000 0.00196 0.00197 2.35207 A17 1.90447 0.00004 0.00000 -0.00202 -0.00209 1.90238 A18 2.02929 -0.00019 0.00000 0.00128 0.00131 2.03060 A19 2.34942 0.00015 0.00000 0.00074 0.00077 2.35020 A20 1.69694 -0.00261 0.00000 -0.02767 -0.02735 1.66959 A21 1.62350 0.00216 0.00000 0.04363 0.04351 1.66701 A22 1.71187 -0.00059 0.00000 -0.00913 -0.01018 1.70169 A23 2.10041 -0.00047 0.00000 -0.01181 -0.01147 2.08895 A24 2.10255 0.00116 0.00000 -0.01528 -0.01575 2.08679 A25 2.02115 -0.00029 0.00000 0.02554 0.02562 2.04677 A26 1.70298 -0.00124 0.00000 -0.03774 -0.03725 1.66573 A27 1.61414 0.00107 0.00000 0.04794 0.04764 1.66178 A28 1.74165 -0.00092 0.00000 -0.03006 -0.03066 1.71098 A29 2.09438 0.00136 0.00000 0.00476 0.00501 2.09939 A30 2.09576 -0.00034 0.00000 0.00011 -0.00132 2.09444 A31 2.02394 -0.00055 0.00000 0.00388 0.00475 2.02869 A32 2.06573 -0.00050 0.00000 -0.00231 -0.00265 2.06308 A33 2.11592 0.00035 0.00000 -0.00988 -0.01055 2.10537 A34 2.09707 0.00002 0.00000 0.00650 0.00566 2.10273 A35 2.06762 0.00160 0.00000 0.00433 0.00382 2.07144 A36 2.10935 -0.00058 0.00000 0.00798 0.00663 2.11598 A37 2.10293 -0.00116 0.00000 -0.01864 -0.01982 2.08311 A38 1.98268 -0.00101 0.00000 0.01191 0.01167 1.99435 A39 1.92010 0.00073 0.00000 -0.00588 -0.00594 1.91416 A40 1.85842 0.00099 0.00000 0.00875 0.00846 1.86689 A41 1.94447 -0.00091 0.00000 -0.02982 -0.02944 1.91502 A42 1.88686 0.00074 0.00000 0.01724 0.01672 1.90358 A43 1.86518 -0.00043 0.00000 -0.00042 -0.00026 1.86492 A44 1.99534 -0.00089 0.00000 -0.02875 -0.02950 1.96584 A45 1.85300 0.00048 0.00000 -0.01605 -0.01525 1.83775 A46 1.88824 0.00078 0.00000 0.06972 0.06984 1.95808 A47 1.93954 -0.00107 0.00000 -0.04172 -0.04112 1.89842 A48 1.84202 0.00035 0.00000 0.00844 0.00931 1.85134 A49 3.93489 -0.00196 0.00000 -0.07047 -0.07062 3.86427 A50 2.20839 -0.00089 0.00000 -0.03815 -0.03777 2.17062 D1 0.04243 -0.00031 0.00000 -0.04132 -0.04160 0.00083 D2 -3.09758 -0.00035 0.00000 -0.05095 -0.05131 3.13430 D3 -0.04378 0.00020 0.00000 0.04595 0.04613 0.00234 D4 3.10006 0.00016 0.00000 0.04580 0.04609 -3.13703 D5 -0.02519 0.00031 0.00000 0.02555 0.02557 0.00038 D6 2.62146 0.00165 0.00000 0.06480 0.06523 2.68669 D7 -1.85168 0.00176 0.00000 0.13167 0.13188 -1.71981 D8 -2.64877 -0.00152 0.00000 -0.03196 -0.03241 -2.68117 D9 -0.00212 -0.00017 0.00000 0.00730 0.00725 0.00513 D10 1.80792 -0.00007 0.00000 0.07417 0.07390 1.88182 D11 1.79990 -0.00200 0.00000 -0.09949 -0.10012 1.69978 D12 -1.83663 -0.00065 0.00000 -0.06023 -0.06046 -1.89709 D13 -0.02660 -0.00055 0.00000 0.00663 0.00619 -0.02041 D14 0.02829 0.00004 0.00000 -0.03286 -0.03310 -0.00481 D15 -3.11615 0.00008 0.00000 -0.03268 -0.03305 3.13398 D16 -2.63292 -0.00201 0.00000 -0.08515 -0.08492 -2.71784 D17 0.50583 -0.00197 0.00000 -0.08497 -0.08488 0.42095 D18 1.97321 0.00039 0.00000 -0.00342 -0.00275 1.97045 D19 -1.17123 0.00043 0.00000 -0.00323 -0.00271 -1.17393 D20 1.02218 -0.00074 0.00000 -0.00146 -0.00130 1.02088 D21 -1.09155 -0.00029 0.00000 0.00653 0.00693 -1.08461 D22 -3.12659 -0.00031 0.00000 -0.02638 -0.02607 3.13052 D23 -3.01703 -0.00092 0.00000 -0.03170 -0.03067 -3.04770 D24 1.15243 -0.00048 0.00000 -0.02371 -0.02244 1.12999 D25 -0.88262 -0.00050 0.00000 -0.05661 -0.05544 -0.93806 D26 -0.91207 -0.00183 0.00000 -0.03132 -0.03202 -0.94408 D27 -3.02579 -0.00138 0.00000 -0.02333 -0.02378 -3.04957 D28 1.22235 -0.00141 0.00000 -0.05624 -0.05678 1.16556 D29 -0.02470 0.00026 0.00000 0.02050 0.02081 -0.00388 D30 3.11490 0.00030 0.00000 0.03264 0.03307 -3.13521 D31 2.65616 0.00166 0.00000 0.05955 0.05925 2.71541 D32 -0.48742 0.00170 0.00000 0.07169 0.07151 -0.41592 D33 -1.95391 -0.00052 0.00000 -0.01662 -0.01726 -1.97117 D34 1.18569 -0.00047 0.00000 -0.00448 -0.00501 1.18068 D35 -0.97039 -0.00102 0.00000 -0.02209 -0.02251 -0.99289 D36 1.13633 0.00039 0.00000 -0.01349 -0.01462 1.12170 D37 -3.10688 -0.00007 0.00000 -0.00328 -0.00450 -3.11137 D38 3.06728 -0.00059 0.00000 0.00048 -0.00001 3.06727 D39 -1.10919 0.00083 0.00000 0.00909 0.00787 -1.10132 D40 0.93079 0.00037 0.00000 0.01929 0.01800 0.94879 D41 0.95657 0.00027 0.00000 0.00730 0.00821 0.96478 D42 3.06328 0.00169 0.00000 0.01590 0.01610 3.07938 D43 -1.17992 0.00123 0.00000 0.02611 0.02622 -1.15370 D44 -1.13059 -0.00103 0.00000 -0.03433 -0.03428 -1.16487 D45 1.90967 -0.00244 0.00000 -0.09828 -0.09809 1.81159 D46 0.57640 -0.00017 0.00000 -0.00225 -0.00205 0.57435 D47 -2.66652 -0.00159 0.00000 -0.06620 -0.06586 -2.73238 D48 -2.94277 0.00101 0.00000 -0.00161 -0.00142 -2.94420 D49 0.09749 -0.00040 0.00000 -0.06556 -0.06523 0.03226 D50 1.20277 -0.00102 0.00000 0.00702 0.00736 1.21013 D51 -0.99054 0.00037 0.00000 0.04232 0.04233 -0.94821 D52 -3.00558 -0.00003 0.00000 0.04100 0.04104 -2.96455 D53 -0.54583 0.00080 0.00000 0.01489 0.01526 -0.53057 D54 -2.73914 0.00219 0.00000 0.05019 0.05023 -2.68891 D55 1.52900 0.00179 0.00000 0.04887 0.04894 1.57794 D56 2.95649 -0.00064 0.00000 0.02233 0.02301 2.97950 D57 0.76318 0.00075 0.00000 0.05763 0.05798 0.82116 D58 -1.25187 0.00035 0.00000 0.05631 0.05669 -1.19517 D59 1.16025 0.00027 0.00000 -0.01668 -0.01709 1.14315 D60 -1.89474 0.00215 0.00000 0.06750 0.06768 -1.82706 D61 -0.53813 -0.00053 0.00000 -0.05131 -0.05152 -0.58965 D62 2.69007 0.00135 0.00000 0.03288 0.03325 2.72332 D63 3.00986 -0.00173 0.00000 -0.07675 -0.07711 2.93275 D64 -0.04513 0.00014 0.00000 0.00744 0.00766 -0.03746 D65 -1.22690 0.00092 0.00000 0.07155 0.07084 -1.15606 D66 2.97602 0.00014 0.00000 0.01258 0.01195 2.98797 D67 0.52222 0.00031 0.00000 0.05682 0.05678 0.57899 D68 -1.55805 -0.00047 0.00000 -0.00215 -0.00211 -1.56017 D69 -3.00968 0.00149 0.00000 0.08039 0.08006 -2.92962 D70 1.19324 0.00071 0.00000 0.02141 0.02117 1.21441 D71 -0.02041 0.00039 0.00000 0.01630 0.01586 -0.00455 D72 3.03490 -0.00145 0.00000 -0.06620 -0.06595 2.96896 D73 -3.06180 0.00176 0.00000 0.08051 0.08054 -2.98126 D74 -0.00649 -0.00007 0.00000 -0.00199 -0.00127 -0.00776 D75 0.00459 0.00045 0.00000 -0.03086 -0.03065 -0.02607 D76 2.06489 0.00105 0.00000 -0.02075 -0.02094 2.04395 D77 -2.20380 0.00134 0.00000 0.00729 0.00711 -2.19669 D78 2.18488 -0.00009 0.00000 -0.05347 -0.05307 2.13181 D79 -2.03801 0.00051 0.00000 -0.04336 -0.04336 -2.08136 D80 -0.02351 0.00081 0.00000 -0.01532 -0.01531 -0.03881 D81 -2.05388 -0.00068 0.00000 -0.06045 -0.06021 -2.11409 D82 0.00642 -0.00008 0.00000 -0.05033 -0.05050 -0.04407 D83 2.02092 0.00021 0.00000 -0.02229 -0.02245 1.99848 Item Value Threshold Converged? Maximum Force 0.011489 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.209475 0.001800 NO RMS Displacement 0.048162 0.001200 NO Predicted change in Energy=-3.312424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.355380 3.529698 -1.937377 2 6 0 -1.024292 1.760395 -0.410413 3 6 0 0.136807 2.527838 -0.408767 4 1 0 -1.102789 0.699358 -0.162543 5 1 0 1.145298 2.186753 -0.160072 6 6 0 -0.071759 3.647504 -1.370148 7 8 0 0.604436 4.587725 -1.753685 8 6 0 -1.966255 2.391119 -1.379556 9 8 0 -3.094042 2.136204 -1.768923 10 6 0 -2.024329 2.080880 1.443271 11 6 0 0.212809 3.622681 1.461569 12 6 0 -2.159304 3.459254 1.290110 13 6 0 -0.998800 4.242886 1.298416 14 1 0 -3.128007 3.900004 1.012928 15 1 0 -1.063032 5.305383 1.017216 16 6 0 -0.929167 1.537137 2.292461 17 6 0 0.328043 2.404868 2.327652 18 1 0 -0.664908 0.501065 1.950738 19 1 0 -1.339586 1.441725 3.336610 20 1 0 0.546260 2.794030 3.358683 21 1 0 1.210379 1.773956 2.040536 22 1 0 1.146006 4.178996 1.276540 23 1 0 -2.890014 1.425510 1.254865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360439 0.000000 3 C 2.359448 1.391806 0.000000 4 H 3.350323 1.092429 2.222738 0.000000 5 H 3.348986 2.225213 1.093272 2.695598 0.000000 6 C 1.408300 2.321550 1.490438 3.348567 2.253732 7 O 2.234735 3.528587 2.504119 4.534948 2.932030 8 C 1.407372 1.491424 2.320344 2.255826 3.348234 9 O 2.234535 2.504126 3.527291 2.934292 4.534640 10 C 3.738361 2.130477 2.881029 2.310082 3.553654 11 C 3.744422 2.915964 2.168551 3.593655 2.358208 12 C 3.326850 2.658224 3.004305 3.292940 3.826576 13 C 3.332588 3.013886 2.673101 3.834294 3.309385 14 H 3.461738 3.321061 3.816158 3.965776 4.751031 15 H 3.459501 3.821854 3.344816 4.754880 3.998572 16 C 4.695049 2.713747 3.068293 2.599820 3.277243 17 C 4.721189 3.121083 2.745849 3.340227 2.627594 18 H 4.976626 2.700019 3.212137 2.167260 3.251755 19 H 5.672285 3.773744 4.169799 3.584864 4.353906 20 H 5.675006 4.212021 3.798972 4.416565 3.620672 21 H 5.048717 3.316789 2.778486 3.370321 2.239936 22 H 4.124049 3.661371 2.566138 4.385878 2.456194 23 H 4.119844 2.523137 3.625527 2.393850 4.343418 6 7 8 9 10 6 C 0.000000 7 O 1.219981 0.000000 8 C 2.273260 3.401985 0.000000 9 O 3.402535 4.437220 1.220037 0.000000 10 C 3.765922 4.838926 2.840418 3.386080 0.000000 11 C 2.846088 3.379724 3.786431 4.856023 2.717034 12 C 3.386777 4.263378 2.881892 3.461485 1.393410 13 C 2.887061 3.464766 3.396549 4.270447 2.397282 14 H 3.883743 4.696619 3.057839 3.294061 2.170832 15 H 3.070943 3.312608 3.879854 4.683083 3.391612 16 C 4.313178 5.294272 3.910057 4.641164 1.488678 17 C 3.921443 4.636655 4.359746 5.344602 2.533921 18 H 4.613046 5.659927 4.044338 4.733946 2.145079 19 H 5.350366 6.291871 4.851421 5.443058 2.112374 20 H 4.844813 5.418213 5.378287 6.322726 3.284100 21 H 4.097173 4.762413 4.708389 5.759448 3.303675 22 H 2.961485 3.105257 4.465145 5.605876 3.805380 23 H 4.446405 5.591257 2.953964 3.112878 1.102006 11 12 13 14 15 11 C 0.000000 12 C 2.383910 0.000000 13 C 1.370865 1.400327 0.000000 14 H 3.382194 1.099762 2.175452 0.000000 15 H 2.157940 2.164364 1.100954 2.497845 0.000000 16 C 2.518727 2.492485 2.883409 3.472066 3.980433 17 C 1.498816 2.893980 2.489609 3.988510 3.473517 18 H 3.279354 3.379427 3.812903 4.301061 4.910339 19 H 3.268376 2.988398 3.480929 3.826367 4.514855 20 H 2.096877 3.470099 2.954842 4.497330 3.791988 21 H 2.179021 3.841631 3.395119 4.939398 4.322795 22 H 1.102079 3.382793 2.145869 4.291214 2.493160 23 H 3.807598 2.161318 3.393552 2.497658 4.295085 16 17 18 19 20 16 C 0.000000 17 C 1.527996 0.000000 18 H 1.122520 2.180018 0.000000 19 H 1.125964 2.174080 1.805732 0.000000 20 H 2.212124 1.123428 2.950750 2.320696 0.000000 21 H 2.167304 1.122053 2.268263 2.879671 1.794190 22 H 3.509681 2.218430 4.154652 4.232577 2.571604 23 H 2.221258 3.530709 2.507974 2.595718 4.255217 21 22 23 21 H 0.000000 22 H 2.524293 0.000000 23 H 4.189501 4.885859 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 2.176242 -0.030169 0.199918 2 6 0 0.279946 0.705898 -0.997555 3 6 0 0.259055 -0.685703 -1.009076 4 1 0 -0.169530 1.369139 -1.740174 5 1 0 -0.208974 -1.326086 -1.761472 6 6 0 1.454182 -1.152244 -0.250514 7 8 0 1.916586 -2.243823 0.037569 8 6 0 1.493879 1.120628 -0.236824 9 8 0 1.991320 2.192676 0.066088 10 6 0 -1.287308 1.374295 0.281465 11 6 0 -1.328931 -1.342229 0.313758 12 6 0 -0.829644 0.710664 1.418008 13 6 0 -0.853480 -0.689455 1.421504 14 1 0 -0.319399 1.261865 2.221316 15 1 0 -0.349378 -1.235770 2.233613 16 6 0 -2.390977 0.782626 -0.523523 17 6 0 -2.438146 -0.744426 -0.497861 18 1 0 -2.319198 1.141626 -1.584663 19 1 0 -3.355330 1.187471 -0.106488 20 1 0 -3.385810 -1.131936 -0.035412 21 1 0 -2.430065 -1.123716 -1.553832 22 1 0 -1.178493 -2.428810 0.207517 23 1 0 -1.108461 2.456436 0.174691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2684346 0.8563597 0.6477427 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 468.9708148282 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) = -0.495850850109E-01 A.U. after 15 cycles Convg = 0.4692D-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 -0.000287417 0.000118514 -0.000199698 2 6 -0.008425331 -0.009510846 -0.003556182 3 6 0.013946231 0.005365345 -0.003559803 4 1 0.000661956 -0.002518729 -0.003476122 5 1 0.000423715 -0.000457139 -0.001467424 6 6 0.001837299 0.000197930 0.000392226 7 8 0.000550215 0.000686979 -0.000381649 8 6 -0.002024647 -0.000580225 0.000533399 9 8 -0.000615704 -0.000450599 -0.000485652 10 6 -0.002933025 0.008760932 0.002210247 11 6 0.019706150 -0.010690624 0.007288667 12 6 -0.002735891 -0.003144851 0.002546824 13 6 -0.019117435 0.010365401 -0.001797562 14 1 -0.000121966 0.000461900 -0.000413493 15 1 0.000384558 0.000796922 -0.000404836 16 6 0.002579896 0.000666154 0.005013786 17 6 -0.003674327 0.002955103 -0.007367985 18 1 0.000467755 -0.000249485 0.001013700 19 1 0.000845115 -0.000373061 0.000393804 20 1 -0.003337124 -0.003338794 0.002933972 21 1 0.000646386 0.002081040 -0.001534852 22 1 0.001273580 -0.000212309 0.000533470 23 1 -0.000049988 -0.000929559 0.001785164 ------------------------------------------------------------------- Cartesian Forces: Max 0.019706150 RMS 0.005027516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020118527 RMS 0.002464672 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 --- -0.06055 -0.00389 0.00081 0.00483 0.00611 Eigenvalues --- 0.00963 0.01003 0.01316 0.01573 0.01718 Eigenvalues --- 0.01937 0.01965 0.02098 0.02426 0.02511 Eigenvalues --- 0.02708 0.02778 0.02959 0.03189 0.03412 Eigenvalues --- 0.03602 0.03766 0.04053 0.04400 0.04577 Eigenvalues --- 0.05009 0.05830 0.06076 0.07231 0.07717 Eigenvalues --- 0.08307 0.08823 0.09673 0.10710 0.11307 Eigenvalues --- 0.12197 0.13397 0.15269 0.15370 0.19380 Eigenvalues --- 0.24229 0.25508 0.25951 0.27003 0.28472 Eigenvalues --- 0.28628 0.31184 0.31835 0.32298 0.33262 Eigenvalues --- 0.33503 0.33647 0.35778 0.36131 0.36870 Eigenvalues --- 0.37727 0.41281 0.43420 0.47411 0.49584 Eigenvalues --- 0.79216 1.10796 1.11531 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D67 1 -0.60326 -0.55170 0.15225 -0.14738 0.13070 D47 D68 D6 D8 D61 1 0.13004 0.12855 -0.12742 0.12574 -0.11518 RFO step: Lambda0=2.039440567D-04 Lambda=-6.81389894D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05971986 RMS(Int)= 0.00280887 Iteration 2 RMS(Cart)= 0.00334954 RMS(Int)= 0.00104902 Iteration 3 RMS(Cart)= 0.00000417 RMS(Int)= 0.00104901 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66130 0.00337 0.00000 0.00906 0.00956 2.67086 R2 2.65955 0.00288 0.00000 0.00415 0.00454 2.66409 R3 2.63013 0.01261 0.00000 0.06722 0.06699 2.69712 R4 2.06439 0.00161 0.00000 0.00532 0.00532 2.06972 R5 2.81838 0.00000 0.00000 -0.01326 -0.01352 2.80486 R6 4.02602 0.00911 0.00000 0.08928 0.08978 4.11579 R7 2.06598 0.00020 0.00000 0.00184 0.00184 2.06782 R8 2.81652 -0.00038 0.00000 -0.01120 -0.01126 2.80526 R9 4.09797 0.00498 0.00000 -0.02258 -0.02289 4.07508 R10 2.30543 0.00095 0.00000 0.00238 0.00238 2.30781 R11 2.30554 0.00082 0.00000 0.00226 0.00226 2.30779 R12 2.63316 -0.00049 0.00000 0.02249 0.02308 2.65624 R13 2.81319 0.00388 0.00000 0.00126 0.00203 2.81522 R14 2.08249 0.00029 0.00000 0.00305 0.00305 2.08554 R15 2.59056 0.02012 0.00000 0.12028 0.11914 2.70970 R16 2.83235 -0.00425 0.00000 -0.04982 -0.05027 2.78209 R17 2.08263 0.00088 0.00000 -0.00110 -0.00110 2.08153 R18 2.64623 0.00038 0.00000 -0.01332 -0.01391 2.63233 R19 2.07825 0.00040 0.00000 0.00125 0.00125 2.07950 R20 2.08050 0.00085 0.00000 -0.00444 -0.00444 2.07606 R21 2.88749 -0.00210 0.00000 -0.01044 -0.01026 2.87723 R22 2.12126 0.00003 0.00000 0.00047 0.00047 2.12172 R23 2.12776 0.00009 0.00000 -0.00040 -0.00040 2.12736 R24 2.12297 0.00089 0.00000 0.01535 0.01535 2.13832 R25 2.12037 -0.00027 0.00000 0.00281 0.00281 2.12318 A1 1.87933 0.00346 0.00000 0.00973 0.00832 1.88765 A2 2.20835 -0.00066 0.00000 -0.02133 -0.02133 2.18702 A3 1.86970 0.00007 0.00000 -0.00054 -0.00054 1.86916 A4 1.88348 -0.00114 0.00000 -0.03585 -0.03630 1.84718 A5 2.10925 0.00007 0.00000 0.01172 0.01141 2.12066 A6 1.48565 0.00229 0.00000 0.03244 0.03178 1.51743 A7 1.77757 -0.00023 0.00000 0.02548 0.02610 1.80368 A8 2.21153 0.00020 0.00000 -0.01451 -0.01493 2.19660 A9 1.87206 -0.00082 0.00000 -0.01211 -0.01258 1.85948 A10 1.88457 -0.00171 0.00000 0.01759 0.01678 1.90134 A11 2.10620 0.00042 0.00000 0.00945 0.00953 2.11573 A12 1.49972 0.00088 0.00000 -0.00728 -0.00697 1.49275 A13 1.75377 0.00140 0.00000 0.03181 0.03236 1.78613 A14 1.90129 -0.00107 0.00000 0.00391 0.00259 1.90388 A15 2.02978 0.00052 0.00000 -0.00604 -0.00539 2.02439 A16 2.35207 0.00056 0.00000 0.00210 0.00276 2.35483 A17 1.90238 -0.00164 0.00000 -0.00106 -0.00268 1.89971 A18 2.03060 0.00092 0.00000 -0.00175 -0.00095 2.02965 A19 2.35020 0.00072 0.00000 0.00279 0.00358 2.35378 A20 1.66959 0.00323 0.00000 0.01193 0.01332 1.68291 A21 1.66701 -0.00242 0.00000 -0.01039 -0.01174 1.65526 A22 1.70169 -0.00007 0.00000 0.02671 0.02715 1.72884 A23 2.08895 0.00120 0.00000 0.00990 0.00907 2.09802 A24 2.08679 -0.00126 0.00000 -0.01545 -0.01628 2.07052 A25 2.04677 -0.00023 0.00000 -0.00482 -0.00370 2.04307 A26 1.66573 0.00161 0.00000 -0.00161 0.00040 1.66613 A27 1.66178 -0.00035 0.00000 0.08753 0.08602 1.74780 A28 1.71098 -0.00087 0.00000 -0.04646 -0.04711 1.66387 A29 2.09939 -0.00233 0.00000 -0.05130 -0.05285 2.04654 A30 2.09444 0.00101 0.00000 -0.00210 -0.00277 2.09167 A31 2.02869 0.00113 0.00000 0.03876 0.04045 2.06915 A32 2.06308 0.00083 0.00000 0.00238 0.00227 2.06535 A33 2.10537 -0.00001 0.00000 -0.01435 -0.01512 2.09025 A34 2.10273 -0.00075 0.00000 0.00263 0.00181 2.10454 A35 2.07144 -0.00252 0.00000 -0.01949 -0.02103 2.05041 A36 2.11598 0.00075 0.00000 -0.02531 -0.02485 2.09114 A37 2.08311 0.00185 0.00000 0.03900 0.03934 2.12245 A38 1.99435 0.00012 0.00000 -0.00619 -0.01048 1.98388 A39 1.91416 0.00021 0.00000 0.01481 0.01671 1.93086 A40 1.86689 0.00092 0.00000 0.00744 0.00798 1.87487 A41 1.91502 -0.00018 0.00000 -0.01778 -0.01732 1.89771 A42 1.90358 -0.00075 0.00000 0.00046 0.00264 1.90622 A43 1.86492 -0.00034 0.00000 0.00241 0.00165 1.86657 A44 1.96584 0.00295 0.00000 0.02112 0.01616 1.98201 A45 1.83775 0.00292 0.00000 0.07845 0.08162 1.91937 A46 1.95808 -0.00534 0.00000 -0.07888 -0.07853 1.87955 A47 1.89842 0.00087 0.00000 0.01626 0.01865 1.91707 A48 1.85134 0.00144 0.00000 0.01699 0.01661 1.86794 A49 3.86427 0.00382 0.00000 0.03738 0.03482 3.89908 A50 2.17062 -0.00125 0.00000 -0.04512 -0.04547 2.12515 D1 0.00083 0.00016 0.00000 -0.09113 -0.09146 -0.09063 D2 3.13430 0.00028 0.00000 -0.09460 -0.09504 3.03926 D3 0.00234 -0.00013 0.00000 0.09067 0.09072 0.09307 D4 -3.13703 0.00006 0.00000 0.09786 0.09803 -3.03900 D5 0.00038 -0.00068 0.00000 0.01706 0.01674 0.01713 D6 2.68669 -0.00107 0.00000 -0.01938 -0.01911 2.66758 D7 -1.71981 -0.00056 0.00000 0.01896 0.01932 -1.70049 D8 -2.68117 0.00041 0.00000 0.03550 0.03505 -2.64613 D9 0.00513 0.00003 0.00000 -0.00093 -0.00080 0.00433 D10 1.88182 0.00053 0.00000 0.03741 0.03763 1.91945 D11 1.69978 0.00114 0.00000 0.02242 0.02147 1.72126 D12 -1.89709 0.00076 0.00000 -0.01402 -0.01438 -1.91147 D13 -0.02041 0.00126 0.00000 0.02432 0.02405 0.00364 D14 -0.00481 0.00007 0.00000 -0.05537 -0.05512 -0.05993 D15 3.13398 -0.00016 0.00000 -0.06444 -0.06437 3.06962 D16 -2.71784 0.00133 0.00000 -0.02795 -0.02743 -2.74528 D17 0.42095 0.00109 0.00000 -0.03701 -0.03668 0.38427 D18 1.97045 -0.00126 0.00000 -0.08441 -0.08450 1.88595 D19 -1.17393 -0.00150 0.00000 -0.09348 -0.09375 -1.26769 D20 1.02088 0.00163 0.00000 -0.00249 -0.00214 1.01874 D21 -1.08461 0.00027 0.00000 -0.01283 -0.01155 -1.09616 D22 3.13052 0.00101 0.00000 -0.01064 -0.01017 3.12035 D23 -3.04770 0.00155 0.00000 -0.01893 -0.01926 -3.06697 D24 1.12999 0.00019 0.00000 -0.02928 -0.02868 1.10131 D25 -0.93806 0.00093 0.00000 -0.02708 -0.02730 -0.96535 D26 -0.94408 0.00207 0.00000 -0.00006 0.00082 -0.94326 D27 -3.04957 0.00071 0.00000 -0.01041 -0.00860 -3.05817 D28 1.16556 0.00145 0.00000 -0.00821 -0.00721 1.15835 D29 -0.00388 -0.00010 0.00000 0.05694 0.05646 0.05257 D30 -3.13521 -0.00026 0.00000 0.06137 0.06106 -3.07415 D31 2.71541 -0.00050 0.00000 0.01612 0.01536 2.73077 D32 -0.41592 -0.00066 0.00000 0.02054 0.01996 -0.39596 D33 -1.97117 0.00146 0.00000 0.02845 0.02882 -1.94236 D34 1.18068 0.00130 0.00000 0.03288 0.03342 1.21410 D35 -0.99289 0.00100 0.00000 -0.02205 -0.02297 -1.01586 D36 1.12170 -0.00116 0.00000 -0.05997 -0.06098 1.06072 D37 -3.11137 -0.00023 0.00000 -0.01035 -0.01164 -3.12301 D38 3.06727 0.00075 0.00000 -0.00683 -0.00717 3.06009 D39 -1.10132 -0.00141 0.00000 -0.04474 -0.04519 -1.14651 D40 0.94879 -0.00048 0.00000 0.00488 0.00415 0.95294 D41 0.96478 0.00013 0.00000 -0.01602 -0.01664 0.94814 D42 3.07938 -0.00203 0.00000 -0.05394 -0.05465 3.02472 D43 -1.15370 -0.00110 0.00000 -0.00431 -0.00531 -1.15901 D44 -1.16487 0.00020 0.00000 0.00118 0.00088 -1.16400 D45 1.81159 0.00055 0.00000 -0.06218 -0.06155 1.75004 D46 0.57435 -0.00047 0.00000 -0.00190 -0.00302 0.57133 D47 -2.73238 -0.00012 0.00000 -0.06525 -0.06544 -2.79783 D48 -2.94420 -0.00138 0.00000 -0.03384 -0.03494 -2.97913 D49 0.03226 -0.00103 0.00000 -0.09720 -0.09736 -0.06510 D50 1.21013 0.00153 0.00000 0.09865 0.09760 1.30773 D51 -0.94821 0.00152 0.00000 0.11503 0.11513 -0.83308 D52 -2.96455 0.00131 0.00000 0.10063 0.09998 -2.86457 D53 -0.53057 -0.00104 0.00000 0.08896 0.08731 -0.44326 D54 -2.68891 -0.00104 0.00000 0.10534 0.10484 -2.58407 D55 1.57794 -0.00125 0.00000 0.09094 0.08969 1.66763 D56 2.97950 0.00008 0.00000 0.12254 0.12147 3.10098 D57 0.82116 0.00007 0.00000 0.13893 0.13900 0.96017 D58 -1.19517 -0.00014 0.00000 0.12452 0.12385 -1.07132 D59 1.14315 0.00109 0.00000 0.02271 0.02197 1.16512 D60 -1.82706 0.00045 0.00000 0.05777 0.05641 -1.77065 D61 -0.58965 0.00097 0.00000 -0.06921 -0.06689 -0.65655 D62 2.72332 0.00032 0.00000 -0.03415 -0.03246 2.69086 D63 2.93275 0.00129 0.00000 -0.03342 -0.03361 2.89914 D64 -0.03746 0.00064 0.00000 0.00163 0.00083 -0.03664 D65 -1.15606 -0.00223 0.00000 0.11968 0.12189 -1.03416 D66 2.98797 0.00066 0.00000 0.15203 0.15368 -3.14153 D67 0.57899 -0.00099 0.00000 0.16122 0.15996 0.73895 D68 -1.56017 0.00190 0.00000 0.19357 0.19175 -1.36842 D69 -2.92962 -0.00129 0.00000 0.11905 0.11838 -2.81124 D70 1.21441 0.00161 0.00000 0.15140 0.15017 1.36457 D71 -0.00455 0.00010 0.00000 -0.00595 -0.00510 -0.00965 D72 2.96896 0.00063 0.00000 -0.04664 -0.04676 2.92220 D73 -2.98126 -0.00032 0.00000 0.05898 0.05951 -2.92175 D74 -0.00776 0.00021 0.00000 0.01828 0.01786 0.01010 D75 -0.02607 -0.00063 0.00000 -0.16899 -0.16953 -0.19560 D76 2.04395 0.00145 0.00000 -0.10853 -0.10991 1.93404 D77 -2.19669 0.00062 0.00000 -0.12387 -0.12406 -2.32074 D78 2.13181 -0.00041 0.00000 -0.16786 -0.16846 1.96335 D79 -2.08136 0.00167 0.00000 -0.10740 -0.10884 -2.19020 D80 -0.03881 0.00084 0.00000 -0.12274 -0.12298 -0.16180 D81 -2.11409 -0.00135 0.00000 -0.17478 -0.17473 -2.28882 D82 -0.04407 0.00073 0.00000 -0.11432 -0.11512 -0.15919 D83 1.99848 -0.00010 0.00000 -0.12966 -0.12926 1.86922 Item Value Threshold Converged? Maximum Force 0.020119 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.322727 0.001800 NO RMS Displacement 0.059348 0.001200 NO Predicted change in Energy=-5.350999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.397763 3.559791 -1.907732 2 6 0 -1.053766 1.749680 -0.442305 3 6 0 0.133919 2.541044 -0.428085 4 1 0 -1.105110 0.680892 -0.208591 5 1 0 1.141327 2.180971 -0.198202 6 6 0 -0.085952 3.650507 -1.389560 7 8 0 0.595484 4.569875 -1.815985 8 6 0 -1.984286 2.376760 -1.413880 9 8 0 -3.085641 2.092610 -1.858493 10 6 0 -2.022318 2.096928 1.477316 11 6 0 0.258690 3.582218 1.456224 12 6 0 -2.153194 3.489473 1.337810 13 6 0 -0.995402 4.263759 1.318886 14 1 0 -3.119390 3.919602 1.033860 15 1 0 -1.013104 5.318570 1.012309 16 6 0 -0.908460 1.525966 2.285200 17 6 0 0.306640 2.438332 2.381776 18 1 0 -0.583598 0.535898 1.867065 19 1 0 -1.308015 1.330243 3.319302 20 1 0 0.375480 2.807483 3.449203 21 1 0 1.241949 1.850833 2.175907 22 1 0 1.197217 4.108422 1.220480 23 1 0 -2.916332 1.465112 1.337606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354212 0.000000 3 C 2.360774 1.427254 0.000000 4 H 3.355709 1.095247 2.245781 0.000000 5 H 3.357174 2.250341 1.094244 2.701264 0.000000 6 C 1.413358 2.333902 1.484482 3.354397 2.255013 7 O 2.236453 3.544083 2.501093 4.538714 2.936329 8 C 1.409773 1.484269 2.342130 2.258681 3.359414 9 O 2.236957 2.500341 3.551440 2.938984 4.542206 10 C 3.740132 2.177985 2.911554 2.385101 3.580932 11 C 3.749739 2.947058 2.156440 3.612375 2.340870 12 C 3.333041 2.721108 3.041182 3.373123 3.863338 13 C 3.326941 3.070146 2.700930 3.896429 3.347413 14 H 3.427307 3.339825 3.823837 4.011266 4.763878 15 H 3.430438 3.854157 3.332424 4.796573 3.993925 16 C 4.685781 2.740519 3.078774 2.640419 3.286022 17 C 4.750005 3.209421 2.817038 3.433895 2.723825 18 H 4.904680 2.650945 3.130998 2.145074 3.153880 19 H 5.683382 3.793449 4.193819 3.592889 4.369880 20 H 5.692725 4.278496 3.893932 4.482632 3.779233 21 H 5.154098 3.483615 2.912885 3.544471 2.399064 22 H 4.101296 3.659979 2.510985 4.369315 2.393919 23 H 4.150416 2.591952 3.685014 2.507240 4.397245 6 7 8 9 10 6 C 0.000000 7 O 1.221242 0.000000 8 C 2.286196 3.409788 0.000000 9 O 3.412488 4.437266 1.221231 0.000000 10 C 3.792373 4.879977 2.904955 3.501184 0.000000 11 C 2.867391 3.434567 3.836870 4.938708 2.722045 12 C 3.426071 4.320754 2.972954 3.610683 1.405621 13 C 2.922133 3.528745 3.465064 4.379352 2.403084 14 H 3.891931 4.727025 3.108095 3.421220 2.173100 15 H 3.067739 3.338764 3.934950 4.789961 3.407890 16 C 4.323662 5.324185 3.945180 4.715018 1.489750 17 C 3.980763 4.716789 4.433863 5.441229 2.521637 18 H 4.533657 5.588207 4.014386 4.750090 2.158387 19 H 5.389846 6.363151 4.894441 5.527270 2.119186 20 H 4.933278 5.556674 5.422508 6.376679 3.184755 21 H 4.208884 4.873018 4.855076 5.921391 3.347242 22 H 2.944235 3.129719 4.478891 5.646808 3.804928 23 H 4.497159 5.649561 3.044748 3.261513 1.103618 11 12 13 14 15 11 C 0.000000 12 C 2.416569 0.000000 13 C 1.433913 1.392968 0.000000 14 H 3.421059 1.100424 2.170486 0.000000 15 H 2.197598 2.179759 1.098602 2.528639 0.000000 16 C 2.505516 2.510432 2.904622 3.490496 4.001880 17 C 1.472216 2.871506 2.481377 3.968466 3.451512 18 H 3.187210 3.386347 3.790387 4.309748 4.877400 19 H 3.316175 3.050068 3.564395 3.899886 4.616919 20 H 2.141452 3.364117 2.922038 4.391447 3.764595 21 H 2.117176 3.861935 3.400358 4.960379 4.297024 22 H 1.101499 3.409123 2.200316 4.324764 2.528500 23 H 3.817980 2.163427 3.394518 2.481535 4.310131 16 17 18 19 20 16 C 0.000000 17 C 1.522566 0.000000 18 H 1.122768 2.162570 0.000000 19 H 1.125753 2.171158 1.806864 0.000000 20 H 2.155386 1.131552 2.929691 2.243494 0.000000 21 H 2.177554 1.123538 2.270916 2.842654 1.813071 22 H 3.498082 2.220571 4.043798 4.289466 2.708302 23 H 2.221078 3.524911 2.566206 2.555776 4.134831 21 22 23 21 H 0.000000 22 H 2.451846 0.000000 23 H 4.259440 4.891022 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 2.149970 -0.054476 0.275588 2 6 0 0.328391 0.735536 -0.989341 3 6 0 0.271403 -0.690495 -1.004927 4 1 0 -0.094294 1.394347 -1.755416 5 1 0 -0.185486 -1.305199 -1.786440 6 6 0 1.450605 -1.168951 -0.240565 7 8 0 1.927653 -2.264268 0.012687 8 6 0 1.541530 1.115370 -0.223133 9 8 0 2.098069 2.169629 0.041835 10 6 0 -1.303436 1.381475 0.300434 11 6 0 -1.372679 -1.338797 0.230765 12 6 0 -0.879900 0.689615 1.448353 13 6 0 -0.903185 -0.702998 1.427193 14 1 0 -0.344675 1.228565 2.244594 15 1 0 -0.401342 -1.299074 2.201643 16 6 0 -2.377525 0.814937 -0.562538 17 6 0 -2.495497 -0.700578 -0.475902 18 1 0 -2.216144 1.103250 -1.635590 19 1 0 -3.350066 1.281355 -0.240148 20 1 0 -3.468854 -0.940252 0.049019 21 1 0 -2.562527 -1.137511 -1.508828 22 1 0 -1.197745 -2.415434 0.077309 23 1 0 -1.142641 2.472194 0.250941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624224 0.8327818 0.6347867 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7264049678 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) = -0.471173415611E-01 A.U. after 15 cycles Convg = 0.7080D-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 0.003353050 -0.001441895 -0.002105962 2 6 0.010637478 0.004891247 0.009755126 3 6 -0.009416895 -0.007859198 0.007756092 4 1 -0.000009342 0.001500883 -0.003104613 5 1 -0.000919687 -0.001575377 -0.002811205 6 6 -0.003638885 0.001936905 -0.000693617 7 8 -0.001072402 -0.000642734 0.001165902 8 6 0.000710116 0.002201859 0.002276023 9 8 0.000920859 0.000933959 0.000930428 10 6 -0.000001112 0.009056081 -0.005705462 11 6 -0.035952936 0.026246142 -0.012483583 12 6 0.006796058 -0.006454429 -0.002148722 13 6 0.025729905 -0.016839524 -0.001018349 14 1 -0.000437670 0.001107669 0.002747501 15 1 -0.000706975 0.000075421 0.001086343 16 6 -0.001877404 -0.000592896 -0.000253913 17 6 0.004395863 -0.011174230 0.004728505 18 1 -0.002289725 -0.001039786 0.000383116 19 1 0.000602820 -0.000395146 0.000048495 20 1 0.001673562 0.002032315 -0.004631134 21 1 0.000065227 -0.001764624 0.002165761 22 1 -0.000977763 0.000827971 0.002534799 23 1 0.002415855 -0.001030614 -0.000621532 ------------------------------------------------------------------- Cartesian Forces: Max 0.035952936 RMS 0.007659309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030523180 RMS 0.003279587 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 --- -0.06111 -0.00330 0.00084 0.00480 0.00652 Eigenvalues --- 0.00993 0.01022 0.01378 0.01664 0.01741 Eigenvalues --- 0.01967 0.01979 0.02121 0.02420 0.02539 Eigenvalues --- 0.02777 0.02885 0.02961 0.03288 0.03422 Eigenvalues --- 0.03730 0.03786 0.04058 0.04445 0.04585 Eigenvalues --- 0.05021 0.05836 0.06168 0.06956 0.07649 Eigenvalues --- 0.08324 0.08849 0.09578 0.10696 0.11254 Eigenvalues --- 0.12200 0.13361 0.15266 0.15353 0.19470 Eigenvalues --- 0.24566 0.25476 0.25953 0.27354 0.28436 Eigenvalues --- 0.28956 0.31178 0.31857 0.32298 0.33307 Eigenvalues --- 0.33499 0.34494 0.35767 0.36168 0.36953 Eigenvalues --- 0.37948 0.41277 0.43518 0.47716 0.49662 Eigenvalues --- 0.79328 1.10794 1.11546 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D68 1 0.60594 0.54706 -0.14866 0.14450 -0.13571 D67 D47 D6 D8 D61 1 -0.13489 -0.12727 0.12594 -0.12586 0.11291 RFO step: Lambda0=4.839103078D-05 Lambda=-8.33152739D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.05750837 RMS(Int)= 0.00233676 Iteration 2 RMS(Cart)= 0.00292327 RMS(Int)= 0.00078911 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00078910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67086 -0.00539 0.00000 -0.00818 -0.00813 2.66273 R2 2.66409 -0.00237 0.00000 0.00260 0.00272 2.66680 R3 2.69712 -0.01280 0.00000 -0.05285 -0.05278 2.64434 R4 2.06972 -0.00213 0.00000 -0.00717 -0.00717 2.06254 R5 2.80486 -0.00001 0.00000 0.00059 0.00060 2.80547 R6 4.11579 -0.00719 0.00000 0.06104 0.06033 4.17613 R7 2.06782 -0.00092 0.00000 -0.00129 -0.00129 2.06653 R8 2.80526 0.00134 0.00000 0.00803 0.00795 2.81321 R9 4.07508 -0.00481 0.00000 0.03403 0.03482 4.10990 R10 2.30781 -0.00149 0.00000 0.00013 0.00013 2.30794 R11 2.30779 -0.00139 0.00000 -0.00036 -0.00036 2.30743 R12 2.65624 -0.00767 0.00000 -0.05269 -0.05325 2.60299 R13 2.81522 -0.00258 0.00000 -0.01489 -0.01526 2.79996 R14 2.08554 -0.00129 0.00000 -0.00001 -0.00001 2.08553 R15 2.70970 -0.03052 0.00000 -0.12536 -0.12517 2.58453 R16 2.78209 0.00967 0.00000 0.06662 0.06728 2.84937 R17 2.08153 -0.00098 0.00000 0.00168 0.00168 2.08321 R18 2.63233 -0.00254 0.00000 0.00631 0.00591 2.63824 R19 2.07950 0.00006 0.00000 0.00401 0.00401 2.08351 R20 2.07606 -0.00022 0.00000 0.00808 0.00808 2.08414 R21 2.87723 -0.00143 0.00000 -0.00043 -0.00028 2.87695 R22 2.12172 0.00011 0.00000 -0.00094 -0.00094 2.12079 R23 2.12736 -0.00010 0.00000 0.00196 0.00196 2.12933 R24 2.13832 -0.00360 0.00000 -0.01395 -0.01395 2.12437 R25 2.12318 0.00058 0.00000 0.00547 0.00547 2.12865 A1 1.88765 -0.00332 0.00000 -0.01024 -0.01019 1.87746 A2 2.18702 0.00185 0.00000 0.03145 0.03065 2.21767 A3 1.86916 -0.00099 0.00000 0.00412 0.00393 1.87309 A4 1.84718 0.00033 0.00000 -0.01294 -0.01407 1.83310 A5 2.12066 -0.00079 0.00000 -0.03422 -0.03321 2.08745 A6 1.51743 0.00053 0.00000 0.06280 0.06220 1.57964 A7 1.80368 -0.00103 0.00000 -0.06269 -0.06283 1.74085 A8 2.19660 -0.00046 0.00000 0.00724 0.00507 2.20167 A9 1.85948 0.00133 0.00000 0.00699 0.00721 1.86669 A10 1.90134 0.00056 0.00000 0.00959 0.00934 1.91068 A11 2.11573 -0.00099 0.00000 -0.02463 -0.02302 2.09271 A12 1.49275 0.00265 0.00000 0.07570 0.07486 1.56762 A13 1.78613 -0.00363 0.00000 -0.07799 -0.07808 1.70805 A14 1.90388 0.00092 0.00000 -0.00189 -0.00202 1.90186 A15 2.02439 -0.00041 0.00000 0.00272 0.00278 2.02717 A16 2.35483 -0.00051 0.00000 -0.00082 -0.00075 2.35408 A17 1.89971 0.00218 0.00000 0.00038 0.00038 1.90009 A18 2.02965 -0.00139 0.00000 -0.00490 -0.00493 2.02472 A19 2.35378 -0.00079 0.00000 0.00442 0.00439 2.35816 A20 1.68291 -0.00238 0.00000 0.03942 0.04050 1.72342 A21 1.65526 0.00177 0.00000 -0.09238 -0.09405 1.56121 A22 1.72884 0.00017 0.00000 0.01802 0.01584 1.74468 A23 2.09802 0.00040 0.00000 0.02885 0.02880 2.12681 A24 2.07052 0.00224 0.00000 0.02256 0.02175 2.09227 A25 2.04307 -0.00245 0.00000 -0.03768 -0.03734 2.00573 A26 1.66613 0.00081 0.00000 0.03377 0.03447 1.70060 A27 1.74780 -0.00219 0.00000 -0.05052 -0.05079 1.69701 A28 1.66387 0.00132 0.00000 0.01475 0.01226 1.67613 A29 2.04654 0.00281 0.00000 0.01184 0.01147 2.05802 A30 2.09167 -0.00082 0.00000 0.04254 0.04203 2.13370 A31 2.06915 -0.00199 0.00000 -0.05292 -0.05234 2.01681 A32 2.06535 0.00102 0.00000 0.00815 0.00673 2.07208 A33 2.09025 0.00045 0.00000 0.02062 0.02117 2.11142 A34 2.10454 -0.00130 0.00000 -0.02616 -0.02544 2.07910 A35 2.05041 0.00218 0.00000 0.00810 0.00732 2.05773 A36 2.09114 -0.00029 0.00000 0.02228 0.02259 2.11372 A37 2.12245 -0.00172 0.00000 -0.02420 -0.02423 2.09822 A38 1.98388 -0.00328 0.00000 -0.01202 -0.01539 1.96849 A39 1.93086 -0.00047 0.00000 -0.00732 -0.00659 1.92428 A40 1.87487 0.00166 0.00000 0.01008 0.01131 1.88618 A41 1.89771 0.00298 0.00000 0.00247 0.00339 1.90110 A42 1.90622 0.00020 0.00000 0.00099 0.00198 1.90820 A43 1.86657 -0.00103 0.00000 0.00708 0.00658 1.87315 A44 1.98201 -0.00213 0.00000 -0.02180 -0.02387 1.95814 A45 1.91937 -0.00299 0.00000 -0.05326 -0.05284 1.86653 A46 1.87955 0.00285 0.00000 0.02484 0.02391 1.90346 A47 1.91707 -0.00030 0.00000 0.00135 0.00240 1.91948 A48 1.86794 -0.00073 0.00000 0.00043 0.00050 1.86844 A49 3.89908 -0.00243 0.00000 -0.02045 -0.02147 3.87761 A50 2.12515 0.00257 0.00000 0.04889 0.04944 2.17459 D1 -0.09063 0.00126 0.00000 -0.00557 -0.00575 -0.09637 D2 3.03926 0.00106 0.00000 -0.00497 -0.00526 3.03400 D3 0.09307 -0.00129 0.00000 0.00582 0.00593 0.09900 D4 -3.03900 -0.00104 0.00000 0.01487 0.01495 -3.02406 D5 0.01713 0.00002 0.00000 0.02020 0.02017 0.03729 D6 2.66758 -0.00041 0.00000 -0.00834 -0.00814 2.65944 D7 -1.70049 -0.00369 0.00000 -0.09011 -0.08995 -1.79044 D8 -2.64613 0.00023 0.00000 0.02869 0.02833 -2.61780 D9 0.00433 -0.00020 0.00000 0.00016 0.00002 0.00435 D10 1.91945 -0.00348 0.00000 -0.08161 -0.08179 1.83765 D11 1.72126 0.00165 0.00000 0.10303 0.10276 1.82402 D12 -1.91147 0.00122 0.00000 0.07450 0.07445 -1.83702 D13 0.00364 -0.00206 0.00000 -0.00727 -0.00735 -0.00371 D14 -0.05993 0.00083 0.00000 -0.00403 -0.00402 -0.06395 D15 3.06962 0.00052 0.00000 -0.01556 -0.01558 3.05403 D16 -2.74528 0.00015 0.00000 -0.01721 -0.01679 -2.76206 D17 0.38427 -0.00016 0.00000 -0.02874 -0.02835 0.35592 D18 1.88595 0.00039 0.00000 -0.04344 -0.04370 1.84225 D19 -1.26769 0.00009 0.00000 -0.05497 -0.05527 -1.32295 D20 1.01874 -0.00308 0.00000 -0.03315 -0.03282 0.98592 D21 -1.09616 -0.00341 0.00000 -0.05228 -0.05034 -1.14651 D22 3.12035 -0.00131 0.00000 0.00417 0.00531 3.12567 D23 -3.06697 -0.00092 0.00000 0.01759 0.01747 -3.04950 D24 1.10131 -0.00125 0.00000 -0.00154 -0.00005 1.10126 D25 -0.96535 0.00084 0.00000 0.05491 0.05561 -0.90975 D26 -0.94326 -0.00170 0.00000 -0.00750 -0.00868 -0.95194 D27 -3.05817 -0.00203 0.00000 -0.02663 -0.02619 -3.08436 D28 1.15835 0.00007 0.00000 0.02983 0.02946 1.18781 D29 0.05257 -0.00047 0.00000 0.00391 0.00416 0.05674 D30 -3.07415 -0.00023 0.00000 0.00313 0.00351 -3.07064 D31 2.73077 -0.00074 0.00000 -0.01267 -0.01315 2.71761 D32 -0.39596 -0.00050 0.00000 -0.01345 -0.01380 -0.40976 D33 -1.94236 -0.00005 0.00000 0.02378 0.02339 -1.91897 D34 1.21410 0.00019 0.00000 0.02300 0.02274 1.23684 D35 -1.01586 0.00008 0.00000 0.01561 0.01580 -1.00006 D36 1.06072 0.00275 0.00000 0.02605 0.02496 1.08569 D37 -3.12301 0.00057 0.00000 -0.03575 -0.03618 3.12400 D38 3.06009 -0.00049 0.00000 -0.02156 -0.02228 3.03781 D39 -1.14651 0.00218 0.00000 -0.01112 -0.01312 -1.15963 D40 0.95294 -0.00001 0.00000 -0.07292 -0.07426 0.87868 D41 0.94814 0.00012 0.00000 -0.00896 -0.00800 0.94014 D42 3.02472 0.00278 0.00000 0.00149 0.00116 3.02589 D43 -1.15901 0.00060 0.00000 -0.06031 -0.05998 -1.21899 D44 -1.16400 0.00035 0.00000 0.05068 0.05122 -1.11278 D45 1.75004 0.00099 0.00000 0.05987 0.06024 1.81028 D46 0.57133 0.00106 0.00000 -0.02789 -0.02905 0.54228 D47 -2.79783 0.00170 0.00000 -0.01870 -0.02002 -2.81785 D48 -2.97913 0.00099 0.00000 0.00069 0.00107 -2.97806 D49 -0.06510 0.00163 0.00000 0.00987 0.01010 -0.05501 D50 1.30773 -0.00021 0.00000 0.11842 0.11695 1.42468 D51 -0.83308 -0.00139 0.00000 0.12950 0.12840 -0.70468 D52 -2.86457 -0.00086 0.00000 0.11916 0.11757 -2.74700 D53 -0.44326 0.00143 0.00000 0.12273 0.12323 -0.32003 D54 -2.58407 0.00026 0.00000 0.13382 0.13468 -2.44939 D55 1.66763 0.00079 0.00000 0.12348 0.12384 1.79148 D56 3.10098 0.00044 0.00000 0.08120 0.08192 -3.10029 D57 0.96017 -0.00073 0.00000 0.09229 0.09337 1.05354 D58 -1.07132 -0.00020 0.00000 0.08194 0.08254 -0.98878 D59 1.16512 -0.00083 0.00000 0.00309 0.00298 1.16810 D60 -1.77065 -0.00157 0.00000 -0.02666 -0.02731 -1.79796 D61 -0.65655 0.00059 0.00000 0.03958 0.03938 -0.61716 D62 2.69086 -0.00015 0.00000 0.00983 0.00909 2.69996 D63 2.89914 0.00104 0.00000 0.04864 0.04903 2.94817 D64 -0.03664 0.00030 0.00000 0.01889 0.01874 -0.01790 D65 -1.03416 -0.00124 0.00000 0.03196 0.03226 -1.00190 D66 -3.14153 -0.00129 0.00000 0.05340 0.05332 -3.08821 D67 0.73895 -0.00072 0.00000 0.04616 0.04652 0.78548 D68 -1.36842 -0.00077 0.00000 0.06761 0.06758 -1.30084 D69 -2.81124 -0.00091 0.00000 0.06027 0.05944 -2.75180 D70 1.36457 -0.00096 0.00000 0.08172 0.08050 1.44507 D71 -0.00965 -0.00012 0.00000 -0.04208 -0.04276 -0.05241 D72 2.92220 0.00082 0.00000 -0.00586 -0.00693 2.91528 D73 -2.92175 -0.00101 0.00000 -0.05772 -0.05783 -2.97958 D74 0.01010 -0.00006 0.00000 -0.02149 -0.02200 -0.01189 D75 -0.19560 0.00223 0.00000 -0.11001 -0.10912 -0.30472 D76 1.93404 -0.00091 0.00000 -0.17403 -0.17417 1.75987 D77 -2.32074 -0.00034 0.00000 -0.15891 -0.15856 -2.47930 D78 1.96335 0.00157 0.00000 -0.12605 -0.12570 1.83765 D79 -2.19020 -0.00157 0.00000 -0.19007 -0.19075 -2.38095 D80 -0.16180 -0.00100 0.00000 -0.17495 -0.17514 -0.33693 D81 -2.28882 0.00212 0.00000 -0.11568 -0.11481 -2.40363 D82 -0.15919 -0.00102 0.00000 -0.17970 -0.17986 -0.33905 D83 1.86922 -0.00045 0.00000 -0.16457 -0.16425 1.70497 Item Value Threshold Converged? Maximum Force 0.030523 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.360304 0.001800 NO RMS Displacement 0.058285 0.001200 NO Predicted change in Energy=-5.930122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.406202 3.547834 -1.843409 2 6 0 -1.021791 1.705186 -0.426584 3 6 0 0.139999 2.485039 -0.413366 4 1 0 -1.097572 0.634403 -0.229245 5 1 0 1.156662 2.124820 -0.233044 6 6 0 -0.089927 3.622282 -1.346105 7 8 0 0.589746 4.549257 -1.758848 8 6 0 -1.973990 2.346611 -1.367804 9 8 0 -3.075491 2.062537 -1.811578 10 6 0 -2.031993 2.149449 1.488053 11 6 0 0.224760 3.628430 1.434745 12 6 0 -2.139087 3.516367 1.356084 13 6 0 -0.970695 4.278161 1.295925 14 1 0 -3.100960 3.987577 1.094615 15 1 0 -1.012052 5.333898 0.979616 16 6 0 -0.903632 1.519793 2.213103 17 6 0 0.285232 2.455875 2.380779 18 1 0 -0.565181 0.594107 1.676400 19 1 0 -1.274454 1.202197 3.228623 20 1 0 0.277797 2.875578 3.423635 21 1 0 1.246985 1.881474 2.262696 22 1 0 1.189026 4.119107 1.223345 23 1 0 -2.928807 1.514989 1.382476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355954 0.000000 3 C 2.359088 1.399322 0.000000 4 H 3.344976 1.091450 2.233907 0.000000 5 H 3.344626 2.226928 1.093562 2.702394 0.000000 6 C 1.409054 2.321453 1.488687 3.345168 2.243944 7 O 2.234683 3.529975 2.504714 4.529108 2.920166 8 C 1.411212 1.484589 2.323588 2.235192 3.337342 9 O 2.234647 2.502717 3.531697 2.907836 4.517385 10 C 3.666843 2.209912 2.906126 2.473382 3.623576 11 C 3.662353 2.952508 2.174866 3.671733 2.431215 12 C 3.282510 2.776082 3.064119 3.450179 3.914549 13 C 3.252455 3.096748 2.714886 3.952115 3.391205 14 H 3.420170 3.441845 3.877557 4.124311 4.833207 15 H 3.363756 3.891664 3.373962 4.853238 4.058577 16 C 4.562983 2.648826 2.986504 2.605108 3.254919 17 C 4.679432 3.186397 2.798069 3.470177 2.775078 18 H 4.671282 2.421886 2.905172 1.979026 2.992290 19 H 5.589712 3.698293 4.112232 3.508636 4.329514 20 H 5.570416 4.228822 3.859286 4.500893 3.835015 21 H 5.164907 3.522875 2.958212 3.641690 2.509202 22 H 4.057899 3.665650 2.539579 4.413809 2.469675 23 H 4.105743 2.635447 3.685596 2.593549 4.435410 6 7 8 9 10 6 C 0.000000 7 O 1.221309 0.000000 8 C 2.275411 3.402544 0.000000 9 O 3.400450 4.429505 1.221040 0.000000 10 C 3.738089 4.814038 2.863242 3.461792 0.000000 11 C 2.798605 3.343677 3.785742 4.886951 2.698733 12 C 3.392949 4.268044 2.969033 3.608955 1.377443 13 C 2.861163 3.440946 3.439904 4.358409 2.386353 14 H 3.893183 4.698834 3.166439 3.486027 2.162452 15 H 3.031324 3.268120 3.919131 4.769733 3.382234 16 C 4.213138 5.213849 3.827818 4.605388 1.481676 17 C 3.923125 4.648816 4.378115 5.387488 2.502076 18 H 4.304793 5.364513 3.784599 4.541358 2.146183 19 H 5.309242 6.289111 4.788129 5.421028 2.121494 20 H 4.841819 5.454965 5.320549 6.270011 3.099818 21 H 4.223884 4.870508 4.875609 5.942751 3.379879 22 H 2.912839 3.072074 4.456508 5.623730 3.784783 23 H 4.465991 5.608469 3.027758 3.243965 1.103613 11 12 13 14 15 11 C 0.000000 12 C 2.367809 0.000000 13 C 1.367675 1.396098 0.000000 14 H 3.362304 1.102545 2.159397 0.000000 15 H 2.155334 2.171487 1.102879 2.487839 0.000000 16 C 2.515046 2.499427 2.907628 3.488442 4.010067 17 C 1.507821 2.837598 2.464748 3.932763 3.453870 18 H 3.144761 3.334574 3.725782 4.276013 4.811530 19 H 3.369310 3.099899 3.645428 3.955813 4.711458 20 H 2.127271 3.244488 2.837802 4.251691 3.698685 21 H 2.186848 3.867856 3.405416 4.970384 4.320738 22 H 1.102389 3.384856 2.166786 4.293932 2.525839 23 H 3.796624 2.151713 3.387745 2.495234 4.291889 16 17 18 19 20 16 C 0.000000 17 C 1.522419 0.000000 18 H 1.122272 2.164608 0.000000 19 H 1.126791 2.173285 1.811695 0.000000 20 H 2.167790 1.124169 2.994754 2.290789 0.000000 21 H 2.181381 1.126432 2.298913 2.784257 1.809793 22 H 3.480699 2.218747 3.963348 4.312567 2.686630 23 H 2.188903 3.494555 2.553653 2.498596 4.037306 21 22 23 21 H 0.000000 22 H 2.467917 0.000000 23 H 4.283263 4.874762 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 2.098444 -0.076438 0.303928 2 6 0 0.333235 0.744655 -1.022858 3 6 0 0.259414 -0.652306 -1.056821 4 1 0 -0.034589 1.441377 -1.778202 5 1 0 -0.153312 -1.256872 -1.869247 6 6 0 1.404116 -1.167080 -0.256287 7 8 0 1.851777 -2.275637 -0.006694 8 6 0 1.522141 1.104796 -0.209959 9 8 0 2.090681 2.146631 0.076886 10 6 0 -1.270657 1.369732 0.362971 11 6 0 -1.343853 -1.325617 0.249407 12 6 0 -0.882432 0.649509 1.471082 13 6 0 -0.889466 -0.744824 1.401251 14 1 0 -0.380800 1.141714 2.320613 15 1 0 -0.388932 -1.342224 2.181586 16 6 0 -2.278155 0.852436 -0.592390 17 6 0 -2.478656 -0.652568 -0.480489 18 1 0 -1.979851 1.102631 -1.644963 19 1 0 -3.255060 1.375158 -0.387263 20 1 0 -3.413800 -0.855479 0.109503 21 1 0 -2.630682 -1.097722 -1.504001 22 1 0 -1.217325 -2.401149 0.043291 23 1 0 -1.126987 2.463718 0.340284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567715 0.8568059 0.6542734 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 468.9004794833 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) = -0.473343348336E-01 A.U. after 15 cycles Convg = 0.3453D-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 0.001621140 -0.002296186 -0.002794362 2 6 0.002167142 -0.000140627 -0.008079230 3 6 0.003057239 -0.006197325 -0.008473924 4 1 -0.001136127 -0.000265221 0.001851702 5 1 -0.000506854 0.001080145 0.004232180 6 6 -0.000768874 0.005875066 -0.000666779 7 8 -0.000660451 -0.001192101 0.001156250 8 6 -0.005221727 0.004041629 -0.000971231 9 8 0.001106570 0.000383031 0.001503709 10 6 -0.011126761 -0.008312501 0.005159775 11 6 0.025863453 -0.015042428 0.018514220 12 6 -0.013134532 0.001274194 -0.005188834 13 6 -0.006741817 0.017758802 -0.005846316 14 1 -0.000572801 -0.000693934 0.001627403 15 1 -0.000692521 -0.000437842 -0.000261723 16 6 0.007392120 -0.000179101 0.007088879 17 6 0.002197502 0.002728711 -0.008601684 18 1 -0.000613405 -0.003020954 0.004173018 19 1 0.001082015 -0.000100131 -0.000752122 20 1 0.001133611 0.000412558 0.000276806 21 1 -0.003454569 0.003130266 -0.001179846 22 1 -0.001089914 0.001287270 0.000033920 23 1 0.000099560 -0.000093320 -0.002801811 ------------------------------------------------------------------- Cartesian Forces: Max 0.025863453 RMS 0.006172986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020505752 RMS 0.002812211 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 --- -0.06207 -0.00511 0.00235 0.00475 0.00693 Eigenvalues --- 0.00998 0.01018 0.01364 0.01663 0.01725 Eigenvalues --- 0.01972 0.01996 0.02122 0.02403 0.02538 Eigenvalues --- 0.02761 0.02878 0.03142 0.03408 0.03451 Eigenvalues --- 0.03788 0.04029 0.04184 0.04451 0.04674 Eigenvalues --- 0.05097 0.05847 0.06195 0.07071 0.07638 Eigenvalues --- 0.08309 0.08826 0.09794 0.10693 0.11239 Eigenvalues --- 0.12211 0.13280 0.15189 0.15345 0.19481 Eigenvalues --- 0.24743 0.25463 0.25944 0.27422 0.28409 Eigenvalues --- 0.29210 0.31171 0.31923 0.32294 0.33319 Eigenvalues --- 0.33498 0.34907 0.35827 0.36306 0.36962 Eigenvalues --- 0.38466 0.41334 0.43659 0.47923 0.49775 Eigenvalues --- 0.79848 1.10793 1.11546 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D47 1 -0.60800 -0.55532 0.15119 -0.14284 0.13135 D6 D67 D8 D68 D61 1 -0.12661 0.12207 0.12171 0.11888 -0.11632 RFO step: Lambda0=4.823785367D-04 Lambda=-6.69700212D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11116637 RMS(Int)= 0.00520689 Iteration 2 RMS(Cart)= 0.00749327 RMS(Int)= 0.00141603 Iteration 3 RMS(Cart)= 0.00002443 RMS(Int)= 0.00141590 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00141590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66273 0.00147 0.00000 -0.00210 -0.00158 2.66114 R2 2.66680 0.00117 0.00000 -0.00440 -0.00391 2.66290 R3 2.64434 0.00289 0.00000 -0.00378 -0.00412 2.64022 R4 2.06254 0.00067 0.00000 -0.00164 -0.00164 2.06090 R5 2.80547 0.00329 0.00000 0.02081 0.02061 2.82608 R6 4.17613 0.00628 0.00000 -0.04481 -0.04604 4.13009 R7 2.06653 -0.00013 0.00000 -0.00680 -0.00680 2.05974 R8 2.81321 0.00305 0.00000 0.00649 0.00632 2.81953 R9 4.10990 0.00621 0.00000 0.01974 0.02136 4.13126 R10 2.30794 -0.00166 0.00000 -0.00123 -0.00123 2.30671 R11 2.30743 -0.00163 0.00000 -0.00247 -0.00247 2.30496 R12 2.60299 0.00743 0.00000 0.04281 0.04197 2.64496 R13 2.79996 0.01279 0.00000 0.03773 0.03910 2.83906 R14 2.08553 0.00024 0.00000 -0.00677 -0.00677 2.07875 R15 2.58453 0.02051 0.00000 0.09049 0.08998 2.67451 R16 2.84937 -0.00691 0.00000 -0.04405 -0.04410 2.80527 R17 2.08321 -0.00039 0.00000 -0.00267 -0.00267 2.08055 R18 2.63824 0.01114 0.00000 0.01079 0.00933 2.64757 R19 2.08351 -0.00018 0.00000 -0.00243 -0.00243 2.08108 R20 2.08414 -0.00032 0.00000 -0.00571 -0.00571 2.07843 R21 2.87695 0.00409 0.00000 -0.00307 -0.00259 2.87436 R22 2.12079 0.00031 0.00000 0.00081 0.00081 2.12160 R23 2.12933 -0.00101 0.00000 -0.00581 -0.00581 2.12351 R24 2.12437 0.00040 0.00000 0.01651 0.01651 2.14088 R25 2.12865 -0.00442 0.00000 -0.02075 -0.02075 2.10790 A1 1.87746 0.00165 0.00000 0.00551 0.00391 1.88137 A2 2.21767 -0.00154 0.00000 0.01785 0.01843 2.23609 A3 1.87309 0.00058 0.00000 -0.00614 -0.00662 1.86647 A4 1.83310 0.00141 0.00000 0.02269 0.01781 1.85091 A5 2.08745 0.00133 0.00000 -0.01436 -0.01404 2.07341 A6 1.57964 -0.00142 0.00000 -0.03421 -0.03320 1.54644 A7 1.74085 -0.00062 0.00000 0.02083 0.02417 1.76502 A8 2.20167 -0.00008 0.00000 0.02802 0.02695 2.22862 A9 1.86669 -0.00059 0.00000 0.00585 0.00582 1.87251 A10 1.91068 0.00113 0.00000 0.00436 0.00132 1.91200 A11 2.09271 0.00131 0.00000 -0.01439 -0.01425 2.07846 A12 1.56762 -0.00243 0.00000 0.02565 0.02668 1.59430 A13 1.70805 0.00049 0.00000 -0.07978 -0.07918 1.62887 A14 1.90186 -0.00038 0.00000 0.00188 0.00018 1.90204 A15 2.02717 0.00078 0.00000 0.00278 0.00364 2.03081 A16 2.35408 -0.00040 0.00000 -0.00467 -0.00383 2.35025 A17 1.90009 -0.00113 0.00000 0.00410 0.00226 1.90235 A18 2.02472 0.00112 0.00000 0.00300 0.00379 2.02851 A19 2.35816 -0.00001 0.00000 -0.00766 -0.00695 2.35121 A20 1.72342 -0.00180 0.00000 -0.07257 -0.07214 1.65128 A21 1.56121 0.00061 0.00000 0.06902 0.06471 1.62592 A22 1.74468 0.00069 0.00000 0.00706 0.00826 1.75295 A23 2.12681 -0.00050 0.00000 -0.04500 -0.04350 2.08331 A24 2.09227 -0.00181 0.00000 0.00991 0.00907 2.10134 A25 2.00573 0.00260 0.00000 0.03524 0.03488 2.04061 A26 1.70060 -0.00361 0.00000 -0.06453 -0.06368 1.63692 A27 1.69701 0.00180 0.00000 0.07177 0.06812 1.76513 A28 1.67613 0.00112 0.00000 0.01395 0.01294 1.68907 A29 2.05802 0.00065 0.00000 -0.03436 -0.03320 2.02482 A30 2.13370 -0.00097 0.00000 -0.01472 -0.01551 2.11819 A31 2.01681 0.00068 0.00000 0.04268 0.04240 2.05921 A32 2.07208 -0.00100 0.00000 0.00433 0.00224 2.07432 A33 2.11142 -0.00048 0.00000 -0.00962 -0.00900 2.10241 A34 2.07910 0.00167 0.00000 0.01341 0.01396 2.09306 A35 2.05773 -0.00235 0.00000 0.00480 0.00351 2.06124 A36 2.11372 0.00193 0.00000 0.00011 0.00052 2.11424 A37 2.09822 0.00044 0.00000 0.00029 0.00054 2.09876 A38 1.96849 -0.00007 0.00000 0.02501 0.02277 1.99126 A39 1.92428 0.00121 0.00000 0.00567 0.00707 1.93135 A40 1.88618 0.00038 0.00000 -0.00174 -0.00191 1.88426 A41 1.90110 -0.00109 0.00000 -0.00849 -0.00954 1.89156 A42 1.90820 0.00107 0.00000 -0.00302 -0.00098 1.90722 A43 1.87315 -0.00156 0.00000 -0.01964 -0.02000 1.85315 A44 1.95814 0.00418 0.00000 -0.00281 -0.00710 1.95103 A45 1.86653 -0.00172 0.00000 -0.03379 -0.03183 1.83470 A46 1.90346 -0.00016 0.00000 0.00896 0.00920 1.91266 A47 1.91948 -0.00121 0.00000 0.01267 0.01463 1.93411 A48 1.86844 0.00082 0.00000 0.00104 0.00029 1.86874 A49 3.87761 0.00297 0.00000 0.00986 0.00753 3.88514 A50 2.17459 -0.00052 0.00000 0.02407 0.02324 2.19783 D1 -0.09637 0.00106 0.00000 0.09362 0.09424 -0.00214 D2 3.03400 0.00052 0.00000 0.09280 0.09357 3.12756 D3 0.09900 -0.00114 0.00000 -0.10109 -0.10202 -0.00302 D4 -3.02406 -0.00046 0.00000 -0.07616 -0.07740 -3.10145 D5 0.03729 -0.00039 0.00000 -0.05569 -0.05573 -0.01843 D6 2.65944 0.00124 0.00000 -0.02351 -0.02305 2.63639 D7 -1.79044 0.00200 0.00000 -0.10985 -0.10964 -1.90008 D8 -2.61780 -0.00169 0.00000 -0.04449 -0.04534 -2.66314 D9 0.00435 -0.00005 0.00000 -0.01231 -0.01267 -0.00832 D10 1.83765 0.00070 0.00000 -0.09864 -0.09926 1.73839 D11 1.82402 -0.00178 0.00000 -0.07439 -0.07692 1.74710 D12 -1.83702 -0.00014 0.00000 -0.04221 -0.04424 -1.88126 D13 -0.00371 0.00061 0.00000 -0.12854 -0.13084 -0.13455 D14 -0.06395 0.00079 0.00000 0.07055 0.07126 0.00731 D15 3.05403 -0.00007 0.00000 0.03901 0.04037 3.09440 D16 -2.76206 0.00054 0.00000 0.07033 0.07001 -2.69206 D17 0.35592 -0.00032 0.00000 0.03879 0.03911 0.39504 D18 1.84225 0.00226 0.00000 0.10156 0.09820 1.94045 D19 -1.32295 0.00140 0.00000 0.07001 0.06731 -1.25565 D20 0.98592 0.00382 0.00000 0.13613 0.13578 1.12170 D21 -1.14651 0.00437 0.00000 0.17589 0.17709 -0.96942 D22 3.12567 0.00156 0.00000 0.12642 0.12666 -3.03086 D23 -3.04950 0.00201 0.00000 0.14818 0.14748 -2.90202 D24 1.10126 0.00256 0.00000 0.18794 0.18878 1.29005 D25 -0.90975 -0.00025 0.00000 0.13847 0.13835 -0.77139 D26 -0.95194 0.00300 0.00000 0.12884 0.12856 -0.82337 D27 -3.08436 0.00356 0.00000 0.16861 0.16987 -2.91450 D28 1.18781 0.00074 0.00000 0.11914 0.11944 1.30725 D29 0.05674 -0.00070 0.00000 -0.05000 -0.04995 0.00679 D30 -3.07064 -0.00002 0.00000 -0.04905 -0.04918 -3.11982 D31 2.71761 0.00037 0.00000 -0.00566 -0.00662 2.71099 D32 -0.40976 0.00104 0.00000 -0.00472 -0.00586 -0.41562 D33 -1.91897 -0.00195 0.00000 -0.02518 -0.02311 -1.94208 D34 1.23684 -0.00128 0.00000 -0.02423 -0.02235 1.21449 D35 -1.00006 -0.00149 0.00000 0.10027 0.09910 -0.90096 D36 1.08569 -0.00121 0.00000 0.06655 0.06329 1.14897 D37 3.12400 0.00003 0.00000 0.12610 0.12513 -3.03406 D38 3.03781 -0.00062 0.00000 0.05678 0.05635 3.09416 D39 -1.15963 -0.00034 0.00000 0.02306 0.02053 -1.13909 D40 0.87868 0.00090 0.00000 0.08261 0.08238 0.96106 D41 0.94014 -0.00160 0.00000 0.07342 0.07291 1.01305 D42 3.02589 -0.00133 0.00000 0.03970 0.03709 3.06298 D43 -1.21899 -0.00008 0.00000 0.09925 0.09893 -1.12006 D44 -1.11278 -0.00094 0.00000 -0.00437 -0.00206 -1.11483 D45 1.81028 0.00024 0.00000 0.03986 0.04125 1.85153 D46 0.54228 -0.00146 0.00000 0.02264 0.02270 0.56498 D47 -2.81785 -0.00028 0.00000 0.06686 0.06601 -2.75184 D48 -2.97806 0.00001 0.00000 0.03079 0.03147 -2.94660 D49 -0.05501 0.00119 0.00000 0.07502 0.07477 0.01977 D50 1.42468 -0.00349 0.00000 0.01905 0.01475 1.43943 D51 -0.70468 -0.00291 0.00000 0.00843 0.00561 -0.69906 D52 -2.74700 -0.00193 0.00000 0.02989 0.02684 -2.72016 D53 -0.32003 -0.00170 0.00000 0.06583 0.06492 -0.25511 D54 -2.44939 -0.00112 0.00000 0.05522 0.05578 -2.39361 D55 1.79148 -0.00014 0.00000 0.07667 0.07701 1.86849 D56 -3.10029 -0.00224 0.00000 0.06212 0.06093 -3.03936 D57 1.05354 -0.00166 0.00000 0.05151 0.05179 1.10533 D58 -0.98878 -0.00068 0.00000 0.07296 0.07302 -0.91576 D59 1.16810 0.00084 0.00000 0.04791 0.04567 1.21377 D60 -1.79796 0.00066 0.00000 0.01438 0.01310 -1.78486 D61 -0.61716 0.00066 0.00000 0.01012 0.00986 -0.60730 D62 2.69996 0.00047 0.00000 -0.02341 -0.02270 2.67726 D63 2.94817 -0.00048 0.00000 0.01746 0.01622 2.96439 D64 -0.01790 -0.00067 0.00000 -0.01607 -0.01634 -0.03424 D65 -1.00190 0.00216 0.00000 0.12523 0.12648 -0.87542 D66 -3.08821 0.00103 0.00000 0.13755 0.13909 -2.94912 D67 0.78548 -0.00083 0.00000 0.08296 0.08173 0.86720 D68 -1.30084 -0.00196 0.00000 0.09528 0.09434 -1.20650 D69 -2.75180 -0.00017 0.00000 0.06376 0.06243 -2.68937 D70 1.44507 -0.00130 0.00000 0.07608 0.07504 1.52012 D71 -0.05241 -0.00006 0.00000 -0.07317 -0.07284 -0.12526 D72 2.91528 0.00028 0.00000 -0.03998 -0.04059 2.87469 D73 -2.97958 -0.00095 0.00000 -0.11366 -0.11300 -3.09258 D74 -0.01189 -0.00061 0.00000 -0.08046 -0.08074 -0.09263 D75 -0.30472 0.00041 0.00000 -0.12057 -0.12135 -0.42607 D76 1.75987 0.00073 0.00000 -0.15841 -0.15911 1.60076 D77 -2.47930 0.00094 0.00000 -0.14463 -0.14459 -2.62389 D78 1.83765 0.00112 0.00000 -0.10247 -0.10362 1.73403 D79 -2.38095 0.00144 0.00000 -0.14032 -0.14138 -2.52233 D80 -0.33693 0.00165 0.00000 -0.12654 -0.12686 -0.46380 D81 -2.40363 -0.00076 0.00000 -0.13257 -0.13332 -2.53695 D82 -0.33905 -0.00044 0.00000 -0.17042 -0.17108 -0.51012 D83 1.70497 -0.00023 0.00000 -0.15663 -0.15656 1.54841 Item Value Threshold Converged? Maximum Force 0.020506 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.546834 0.001800 NO RMS Displacement 0.110101 0.001200 NO Predicted change in Energy=-5.481900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.328023 3.630777 -1.838911 2 6 0 -1.099456 1.720898 -0.462586 3 6 0 0.119826 2.402515 -0.435003 4 1 0 -1.276190 0.652058 -0.337219 5 1 0 1.112735 1.985546 -0.266796 6 6 0 -0.023991 3.603895 -1.308018 7 8 0 0.718691 4.510678 -1.648870 8 6 0 -2.016449 2.503811 -1.347275 9 8 0 -3.158027 2.351909 -1.749112 10 6 0 -2.018921 2.047988 1.492975 11 6 0 0.252380 3.590797 1.395228 12 6 0 -2.156547 3.430423 1.322795 13 6 0 -1.002252 4.213830 1.193285 14 1 0 -3.145717 3.873036 1.126818 15 1 0 -1.071247 5.243536 0.812981 16 6 0 -0.827712 1.512054 2.235201 17 6 0 0.291160 2.524399 2.427207 18 1 0 -0.405837 0.613367 1.710947 19 1 0 -1.178799 1.152123 3.240151 20 1 0 0.150899 3.062899 3.414031 21 1 0 1.282965 2.015736 2.469834 22 1 0 1.193959 4.105173 1.148252 23 1 0 -2.895071 1.387520 1.414198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365196 0.000000 3 C 2.361324 1.397144 0.000000 4 H 3.336245 1.090582 2.241098 0.000000 5 H 3.337009 2.236551 1.089965 2.736807 0.000000 6 C 1.408216 2.327458 1.492030 3.350193 2.235026 7 O 2.235929 3.534940 2.505287 4.537502 2.905459 8 C 1.409145 1.495495 2.325118 2.235438 3.350795 9 O 2.234386 2.508194 3.531821 2.902454 4.535513 10 C 3.752869 2.185549 2.901211 2.418652 3.592765 11 C 3.599851 2.962340 2.186168 3.738192 2.465636 12 C 3.274596 2.688402 3.054230 3.354099 3.911863 13 C 3.104882 2.994339 2.681649 3.886348 3.401507 14 H 3.486868 3.368248 3.907108 4.001654 4.862015 15 H 3.114395 3.746578 3.323781 4.737787 4.068193 16 C 4.619274 2.719470 2.969973 2.749194 3.201487 17 C 4.695273 3.306105 2.869923 3.688400 2.867578 18 H 4.749388 2.536135 2.842969 2.225758 2.846121 19 H 5.653571 3.747008 4.093491 3.613465 4.271346 20 H 5.486629 4.288650 3.905399 4.681946 3.954024 21 H 5.290642 3.789716 3.152866 4.035894 2.742085 22 H 3.938094 3.679581 2.561152 4.498029 2.549858 23 H 4.250949 2.618720 3.679588 2.495825 4.387013 6 7 8 9 10 6 C 0.000000 7 O 1.220660 0.000000 8 C 2.276317 3.405799 0.000000 9 O 3.403559 4.438386 1.219732 0.000000 10 C 3.774408 4.840511 2.876595 3.449790 0.000000 11 C 2.717368 3.214056 3.721619 4.801311 2.747476 12 C 3.391027 4.273726 2.829754 3.406283 1.399653 13 C 2.754184 3.335807 3.226020 4.095340 2.411286 14 H 3.968128 4.800487 3.044858 3.253452 2.175900 15 H 2.878160 3.130762 3.614720 4.390953 3.401764 16 C 4.192394 5.144815 3.902667 4.691532 1.502367 17 C 3.900838 4.554393 4.424048 5.419251 2.536973 18 H 4.266522 5.267065 3.939616 4.750693 2.169721 19 H 5.294394 6.227591 4.855224 5.499961 2.135651 20 H 4.756155 5.296359 5.261180 6.173535 3.070606 21 H 4.301458 4.848388 5.068991 6.134730 3.443508 22 H 2.787102 2.866043 4.370210 5.514383 3.830593 23 H 4.534963 5.674133 3.105450 3.317487 1.100029 11 12 13 14 15 11 C 0.000000 12 C 2.415346 0.000000 13 C 1.415292 1.401034 0.000000 14 H 3.420346 1.101259 2.171405 0.000000 15 H 2.196030 2.173744 1.099857 2.506030 0.000000 16 C 2.488640 2.505679 2.900973 3.489398 4.000747 17 C 1.484483 2.834056 2.459604 3.914327 3.443194 18 H 3.065618 3.339379 3.686057 4.298092 4.763148 19 H 3.376262 3.134150 3.687123 3.967154 4.758401 20 H 2.089149 3.135705 2.754290 4.093329 3.607531 21 H 2.167417 3.891950 3.418100 4.986630 4.325062 22 H 1.100977 3.422227 2.199358 4.345933 2.557232 23 H 3.842036 2.174219 3.408753 2.514598 4.307744 16 17 18 19 20 16 C 0.000000 17 C 1.521047 0.000000 18 H 1.122701 2.156589 0.000000 19 H 1.123716 2.169054 1.796160 0.000000 20 H 2.180010 1.132907 3.034906 2.334394 0.000000 21 H 2.182591 1.115451 2.322627 2.720202 1.808213 22 H 3.463074 2.224774 3.881840 4.327416 2.703344 23 H 2.227898 3.531395 2.623673 2.516964 4.010506 21 22 23 21 H 0.000000 22 H 2.473913 0.000000 23 H 4.354883 4.916964 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 2.114974 -0.111286 0.246807 2 6 0 0.337185 0.737735 -1.061925 3 6 0 0.243596 -0.656059 -1.086242 4 1 0 0.015101 1.447498 -1.824728 5 1 0 -0.184421 -1.281660 -1.869472 6 6 0 1.368862 -1.190378 -0.265003 7 8 0 1.762301 -2.308295 0.027364 8 6 0 1.519213 1.080356 -0.212264 9 8 0 2.073740 2.118413 0.108176 10 6 0 -1.305724 1.431691 0.201364 11 6 0 -1.277395 -1.312114 0.340469 12 6 0 -0.816644 0.826255 1.364667 13 6 0 -0.725768 -0.571006 1.412625 14 1 0 -0.357044 1.434269 2.159562 15 1 0 -0.124060 -1.060693 2.192266 16 6 0 -2.345691 0.721151 -0.617603 17 6 0 -2.507218 -0.751661 -0.273630 18 1 0 -2.113096 0.805452 -1.712706 19 1 0 -3.326572 1.247601 -0.464438 20 1 0 -3.312127 -0.871542 0.514550 21 1 0 -2.834502 -1.333810 -1.167061 22 1 0 -1.094798 -2.392922 0.237204 23 1 0 -1.219100 2.519322 0.061295 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2656885 0.8716690 0.6572576 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 469.7256573501 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) = -0.461813776511E-01 A.U. after 15 cycles Convg = 0.9913D-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 -0.000678982 0.000160950 0.000902770 2 6 -0.008437875 -0.000551879 -0.003846298 3 6 0.006423256 0.005260867 -0.003777260 4 1 0.001202903 -0.001387579 0.002260053 5 1 0.000317711 -0.001514208 0.004376383 6 6 -0.000441559 -0.001406289 -0.001138884 7 8 0.000473065 0.000596143 -0.000254382 8 6 0.003348710 -0.002447661 -0.001477362 9 8 -0.001600594 0.000431776 0.000808796 10 6 0.010843147 0.012369439 0.005978773 11 6 -0.023459046 0.014185087 -0.004787730 12 6 0.002050128 -0.007933658 -0.000683300 13 6 0.018268565 -0.009326819 0.005972423 14 1 0.000454579 -0.000566622 -0.001043425 15 1 0.000813071 -0.000496266 -0.000165138 16 6 -0.004171851 -0.002644821 -0.000543730 17 6 -0.004967368 0.001646383 0.000588889 18 1 -0.002128986 -0.001317207 -0.000788402 19 1 -0.000363013 0.000970177 0.000965195 20 1 0.001088643 -0.004151813 -0.000542606 21 1 0.001561419 -0.001881783 -0.001700345 22 1 -0.001653049 0.000513135 -0.000286856 23 1 0.001057127 -0.000507352 -0.000817562 ------------------------------------------------------------------- Cartesian Forces: Max 0.023459046 RMS 0.005287548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022358472 RMS 0.002494943 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 --- -0.06138 -0.00296 0.00227 0.00472 0.00634 Eigenvalues --- 0.01004 0.01023 0.01404 0.01668 0.01895 Eigenvalues --- 0.01973 0.02051 0.02164 0.02414 0.02548 Eigenvalues --- 0.02777 0.02951 0.03196 0.03408 0.03495 Eigenvalues --- 0.03785 0.04027 0.04237 0.04472 0.04714 Eigenvalues --- 0.05169 0.05858 0.06192 0.07334 0.07681 Eigenvalues --- 0.08360 0.08838 0.09952 0.10758 0.11451 Eigenvalues --- 0.12194 0.13298 0.15238 0.15337 0.19567 Eigenvalues --- 0.24795 0.25394 0.25967 0.27535 0.28400 Eigenvalues --- 0.29344 0.31193 0.32067 0.32296 0.33375 Eigenvalues --- 0.33509 0.35005 0.35821 0.36298 0.36936 Eigenvalues --- 0.38807 0.41337 0.43857 0.47967 0.50079 Eigenvalues --- 0.79772 1.10796 1.11550 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D6 1 -0.61097 -0.55344 0.15485 -0.14031 -0.12764 D47 D8 D61 D67 D68 1 0.12699 0.12458 -0.11663 0.11594 0.11295 RFO step: Lambda0=2.065149038D-04 Lambda=-7.02015307D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.10639019 RMS(Int)= 0.00647986 Iteration 2 RMS(Cart)= 0.00893334 RMS(Int)= 0.00153120 Iteration 3 RMS(Cart)= 0.00005732 RMS(Int)= 0.00153014 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66114 -0.00010 0.00000 0.00406 0.00565 2.66680 R2 2.66290 -0.00043 0.00000 -0.00623 -0.00513 2.65776 R3 2.64022 0.00424 0.00000 0.05775 0.05537 2.69558 R4 2.06090 0.00142 0.00000 0.00927 0.00927 2.07017 R5 2.82608 -0.00162 0.00000 -0.00656 -0.00748 2.81860 R6 4.13009 0.00078 0.00000 -0.07779 -0.07779 4.05230 R7 2.05974 0.00154 0.00000 0.00372 0.00372 2.06345 R8 2.81953 0.00001 0.00000 -0.01685 -0.01691 2.80261 R9 4.13126 -0.00014 0.00000 0.03652 0.03580 4.16705 R10 2.30671 0.00080 0.00000 0.00161 0.00161 2.30832 R11 2.30496 0.00118 0.00000 0.00205 0.00205 2.30701 R12 2.64496 -0.00850 0.00000 -0.02324 -0.02264 2.62232 R13 2.83906 -0.00863 0.00000 -0.03517 -0.03450 2.80456 R14 2.07875 -0.00048 0.00000 0.00519 0.00519 2.08395 R15 2.67451 -0.02236 0.00000 -0.08334 -0.08453 2.58998 R16 2.80527 0.00340 0.00000 0.00843 0.00910 2.81437 R17 2.08055 -0.00111 0.00000 -0.00069 -0.00069 2.07985 R18 2.64757 -0.00047 0.00000 -0.00628 -0.00693 2.64064 R19 2.08108 -0.00045 0.00000 -0.00046 -0.00046 2.08062 R20 2.07843 -0.00046 0.00000 0.00282 0.00282 2.08125 R21 2.87436 -0.00315 0.00000 0.00050 0.00206 2.87642 R22 2.12160 0.00062 0.00000 0.00228 0.00228 2.12387 R23 2.12351 0.00067 0.00000 0.00461 0.00461 2.12813 R24 2.14088 -0.00258 0.00000 -0.01130 -0.01130 2.12959 R25 2.10790 0.00218 0.00000 0.01837 0.01837 2.12627 A1 1.88137 0.00040 0.00000 0.00571 0.00569 1.88705 A2 2.23609 0.00107 0.00000 -0.04363 -0.04555 2.19054 A3 1.86647 -0.00068 0.00000 -0.01121 -0.01034 1.85613 A4 1.85091 -0.00243 0.00000 -0.03085 -0.03691 1.81400 A5 2.07341 -0.00004 0.00000 0.03523 0.03495 2.10835 A6 1.54644 -0.00067 0.00000 -0.04686 -0.04770 1.49874 A7 1.76502 0.00280 0.00000 0.13944 0.14089 1.90591 A8 2.22862 0.00015 0.00000 -0.04019 -0.04038 2.18824 A9 1.87251 -0.00064 0.00000 -0.00530 -0.00567 1.86684 A10 1.91200 -0.00199 0.00000 -0.02433 -0.03023 1.88177 A11 2.07846 0.00082 0.00000 0.05507 0.05590 2.13436 A12 1.59430 0.00015 0.00000 -0.01351 -0.01466 1.57965 A13 1.62887 0.00148 0.00000 0.03466 0.03865 1.66751 A14 1.90204 0.00004 0.00000 0.00418 0.00294 1.90498 A15 2.03081 -0.00004 0.00000 -0.00727 -0.00690 2.02391 A16 2.35025 0.00001 0.00000 0.00348 0.00389 2.35414 A17 1.90235 0.00088 0.00000 0.00601 0.00366 1.90601 A18 2.02851 -0.00022 0.00000 -0.00171 -0.00061 2.02790 A19 2.35121 -0.00061 0.00000 -0.00334 -0.00229 2.34892 A20 1.65128 0.00022 0.00000 0.00685 0.00491 1.65619 A21 1.62592 0.00105 0.00000 0.01863 0.01635 1.64226 A22 1.75295 -0.00178 0.00000 -0.03837 -0.03626 1.71669 A23 2.08331 0.00238 0.00000 0.05066 0.05099 2.13430 A24 2.10134 0.00064 0.00000 -0.02081 -0.02183 2.07951 A25 2.04061 -0.00279 0.00000 -0.02390 -0.02317 2.01744 A26 1.63692 0.00331 0.00000 0.05968 0.05992 1.69683 A27 1.76513 -0.00275 0.00000 -0.09076 -0.09421 1.67092 A28 1.68907 -0.00118 0.00000 0.00549 0.00675 1.69582 A29 2.02482 0.00055 0.00000 0.02123 0.02255 2.04737 A30 2.11819 -0.00075 0.00000 0.00164 0.00064 2.11883 A31 2.05921 0.00043 0.00000 -0.01265 -0.01301 2.04619 A32 2.07432 0.00079 0.00000 -0.00726 -0.00708 2.06724 A33 2.10241 -0.00054 0.00000 0.00922 0.00902 2.11144 A34 2.09306 -0.00013 0.00000 0.00050 0.00025 2.09331 A35 2.06124 0.00056 0.00000 -0.01139 -0.01240 2.04884 A36 2.11424 -0.00124 0.00000 0.00073 0.00134 2.11557 A37 2.09876 0.00068 0.00000 0.01070 0.01098 2.10975 A38 1.99126 -0.00387 0.00000 -0.05640 -0.05656 1.93470 A39 1.93135 -0.00179 0.00000 -0.00947 -0.00925 1.92210 A40 1.88426 0.00257 0.00000 0.02484 0.02514 1.90940 A41 1.89156 0.00421 0.00000 0.02676 0.02509 1.91665 A42 1.90722 -0.00053 0.00000 0.01679 0.01789 1.92511 A43 1.85315 -0.00042 0.00000 0.00146 0.00110 1.85425 A44 1.95103 0.00140 0.00000 0.01859 0.01731 1.96835 A45 1.83470 0.00153 0.00000 0.06181 0.06235 1.89704 A46 1.91266 -0.00236 0.00000 -0.04153 -0.04174 1.87092 A47 1.93411 -0.00166 0.00000 -0.02744 -0.02730 1.90681 A48 1.86874 0.00109 0.00000 -0.01755 -0.01991 1.84883 A49 3.88514 -0.00026 0.00000 -0.00884 -0.00998 3.87516 A50 2.19783 -0.00013 0.00000 0.00262 0.00219 2.20002 D1 -0.00214 0.00009 0.00000 0.01783 0.01846 0.01632 D2 3.12756 0.00063 0.00000 0.04532 0.04662 -3.10900 D3 -0.00302 -0.00023 0.00000 -0.05730 -0.05861 -0.06163 D4 -3.10145 -0.00110 0.00000 -0.07589 -0.07731 3.10442 D5 -0.01843 -0.00046 0.00000 -0.13200 -0.13150 -0.14993 D6 2.63639 0.00045 0.00000 -0.09312 -0.09221 2.54418 D7 -1.90008 0.00109 0.00000 -0.06549 -0.06261 -1.96269 D8 -2.66314 -0.00110 0.00000 -0.10228 -0.10239 -2.76554 D9 -0.00832 -0.00020 0.00000 -0.06340 -0.06311 -0.07143 D10 1.73839 0.00045 0.00000 -0.03577 -0.03351 1.70488 D11 1.74710 -0.00297 0.00000 -0.24112 -0.24021 1.50688 D12 -1.88126 -0.00206 0.00000 -0.20224 -0.20093 -2.08219 D13 -0.13455 -0.00142 0.00000 -0.17461 -0.17133 -0.30588 D14 0.00731 0.00027 0.00000 0.07677 0.07687 0.08418 D15 3.09440 0.00140 0.00000 0.10039 0.10056 -3.08822 D16 -2.69206 -0.00070 0.00000 0.12810 0.13052 -2.56153 D17 0.39504 0.00043 0.00000 0.15172 0.15421 0.54924 D18 1.94045 -0.00150 0.00000 0.09516 0.09128 2.03173 D19 -1.25565 -0.00037 0.00000 0.11878 0.11496 -1.14068 D20 1.12170 -0.00139 0.00000 0.14455 0.14470 1.26640 D21 -0.96942 -0.00395 0.00000 0.09034 0.09030 -0.87912 D22 -3.03086 -0.00105 0.00000 0.11669 0.11618 -2.91468 D23 -2.90202 -0.00099 0.00000 0.07542 0.07732 -2.82470 D24 1.29005 -0.00355 0.00000 0.02122 0.02292 1.31296 D25 -0.77139 -0.00064 0.00000 0.04756 0.04880 -0.72260 D26 -0.82337 -0.00094 0.00000 0.11290 0.11454 -0.70883 D27 -2.91450 -0.00350 0.00000 0.05870 0.06014 -2.85436 D28 1.30725 -0.00060 0.00000 0.08504 0.08602 1.39327 D29 0.00679 0.00007 0.00000 0.03067 0.02999 0.03678 D30 -3.11982 -0.00061 0.00000 -0.00386 -0.00563 -3.12545 D31 2.71099 0.00071 0.00000 0.03618 0.03686 2.74785 D32 -0.41562 0.00003 0.00000 0.00165 0.00124 -0.41438 D33 -1.94208 0.00178 0.00000 0.04513 0.04944 -1.89265 D34 1.21449 0.00110 0.00000 0.01060 0.01381 1.22830 D35 -0.90096 0.00034 0.00000 0.14966 0.15049 -0.75047 D36 1.14897 0.00127 0.00000 0.17086 0.16912 1.31809 D37 -3.03406 0.00067 0.00000 0.13627 0.13614 -2.89792 D38 3.09416 0.00078 0.00000 0.20939 0.21045 -2.97857 D39 -1.13909 0.00171 0.00000 0.23059 0.22908 -0.91001 D40 0.96106 0.00112 0.00000 0.19600 0.19610 1.15716 D41 1.01305 -0.00014 0.00000 0.15315 0.15319 1.16624 D42 3.06298 0.00079 0.00000 0.17435 0.17182 -3.04839 D43 -1.12006 0.00019 0.00000 0.13976 0.13884 -0.98122 D44 -1.11483 -0.00235 0.00000 -0.03359 -0.03093 -1.14576 D45 1.85153 -0.00155 0.00000 -0.01754 -0.01609 1.83543 D46 0.56498 -0.00067 0.00000 -0.00088 -0.00064 0.56434 D47 -2.75184 0.00014 0.00000 0.01516 0.01420 -2.73765 D48 -2.94660 -0.00054 0.00000 0.01253 0.01356 -2.93304 D49 0.01977 0.00027 0.00000 0.02858 0.02839 0.04816 D50 1.43943 0.00246 0.00000 0.04702 0.04482 1.48425 D51 -0.69906 0.00112 0.00000 0.06035 0.05869 -0.64037 D52 -2.72016 0.00111 0.00000 0.04944 0.04795 -2.67220 D53 -0.25511 0.00130 0.00000 0.02206 0.02166 -0.23345 D54 -2.39361 -0.00004 0.00000 0.03540 0.03553 -2.35807 D55 1.86849 -0.00005 0.00000 0.02448 0.02480 1.89329 D56 -3.03936 0.00051 0.00000 0.00917 0.00838 -3.03098 D57 1.10533 -0.00084 0.00000 0.02251 0.02225 1.12758 D58 -0.91576 -0.00084 0.00000 0.01159 0.01151 -0.90425 D59 1.21377 0.00014 0.00000 -0.03653 -0.03988 1.17389 D60 -1.78486 0.00011 0.00000 -0.03767 -0.04009 -1.82494 D61 -0.60730 0.00141 0.00000 0.03079 0.03062 -0.57668 D62 2.67726 0.00138 0.00000 0.02965 0.03042 2.70767 D63 2.96439 0.00070 0.00000 0.00796 0.00683 2.97122 D64 -0.03424 0.00067 0.00000 0.00682 0.00663 -0.02762 D65 -0.87542 -0.00335 0.00000 -0.02372 -0.02062 -0.89604 D66 -2.94912 -0.00218 0.00000 -0.02111 -0.01902 -2.96814 D67 0.86720 -0.00084 0.00000 0.00281 0.00284 0.87004 D68 -1.20650 0.00032 0.00000 0.00542 0.00443 -1.20206 D69 -2.68937 -0.00046 0.00000 0.02814 0.02866 -2.66071 D70 1.52012 0.00070 0.00000 0.03075 0.03026 1.55037 D71 -0.12526 0.00129 0.00000 -0.01099 -0.01167 -0.13692 D72 2.87469 0.00115 0.00000 -0.01068 -0.01228 2.86241 D73 -3.09258 0.00053 0.00000 -0.02785 -0.02726 -3.11984 D74 -0.09263 0.00040 0.00000 -0.02755 -0.02787 -0.12050 D75 -0.42607 0.00133 0.00000 -0.01059 -0.01001 -0.43607 D76 1.60076 0.00258 0.00000 0.05066 0.05043 1.65119 D77 -2.62389 0.00146 0.00000 -0.01321 -0.01220 -2.63610 D78 1.73403 -0.00049 0.00000 -0.04195 -0.04229 1.69174 D79 -2.52233 0.00076 0.00000 0.01930 0.01815 -2.50418 D80 -0.46380 -0.00036 0.00000 -0.04457 -0.04449 -0.50828 D81 -2.53695 0.00103 0.00000 -0.01672 -0.01664 -2.55359 D82 -0.51012 0.00228 0.00000 0.04453 0.04380 -0.46632 D83 1.54841 0.00115 0.00000 -0.01934 -0.01883 1.52958 Item Value Threshold Converged? Maximum Force 0.022358 0.000450 NO RMS Force 0.002495 0.000300 NO Maximum Displacement 0.393178 0.001800 NO RMS Displacement 0.110412 0.001200 NO Predicted change in Energy=-5.690859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.172048 3.572322 -1.973377 2 6 0 -1.192999 1.773393 -0.441600 3 6 0 0.097526 2.378329 -0.383865 4 1 0 -1.403317 0.707965 -0.297660 5 1 0 1.014595 1.881724 -0.060313 6 6 0 0.101668 3.484049 -1.372243 7 8 0 0.926455 4.304790 -1.743991 8 6 0 -1.995997 2.587839 -1.398971 9 8 0 -3.153090 2.559970 -1.787242 10 6 0 -1.975659 2.036526 1.537440 11 6 0 0.152832 3.681682 1.393977 12 6 0 -2.195268 3.399553 1.397599 13 6 0 -1.089561 4.238905 1.237806 14 1 0 -3.212321 3.798620 1.261253 15 1 0 -1.210637 5.268833 0.866912 16 6 0 -0.765794 1.492671 2.203048 17 6 0 0.286709 2.577268 2.384110 18 1 0 -0.340056 0.645588 1.599424 19 1 0 -1.052190 1.055710 3.200681 20 1 0 0.152721 3.002045 3.419281 21 1 0 1.309126 2.107633 2.372965 22 1 0 1.066817 4.235132 1.130028 23 1 0 -2.831138 1.344424 1.464848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362821 0.000000 3 C 2.358810 1.426442 0.000000 4 H 3.326568 1.095486 2.247238 0.000000 5 H 3.361449 2.242897 1.091933 2.698212 0.000000 6 C 1.411208 2.338504 1.483079 3.335619 2.263192 7 O 2.234467 3.549124 2.499664 4.522927 2.951913 8 C 1.406428 1.491538 2.336060 2.257893 3.369610 9 O 2.232494 2.504279 3.545274 2.951352 4.562006 10 C 3.915392 2.144386 2.847163 2.336715 3.393876 11 C 3.620268 2.970214 2.205109 3.758488 2.469300 12 C 3.527082 2.651715 3.077892 3.278069 3.838299 13 C 3.280675 2.984938 2.738747 3.863112 3.415976 14 H 3.831026 3.328500 3.959637 3.905746 4.825749 15 H 3.308607 3.732374 3.410388 4.711143 4.157392 16 C 4.683217 2.693599 2.867374 2.697358 2.905848 17 C 4.701680 3.289436 2.781556 3.679996 2.643635 18 H 4.692855 2.482990 2.669702 2.175625 2.473427 19 H 5.754874 3.714985 3.990005 3.533074 3.948162 20 H 5.582203 4.269304 3.854347 4.636778 3.755732 21 H 5.214616 3.780757 3.023468 4.055694 2.461428 22 H 3.883678 3.692823 2.584398 4.536602 2.637834 23 H 4.420124 2.549913 3.614384 2.355883 4.171867 6 7 8 9 10 6 C 0.000000 7 O 1.221510 0.000000 8 C 2.281251 3.407006 0.000000 9 O 3.408753 4.437224 1.220817 0.000000 10 C 3.857054 4.933060 2.987786 3.565648 0.000000 11 C 2.773742 3.291444 3.689785 4.723083 2.693992 12 C 3.599317 4.520421 2.918799 3.430092 1.387670 13 C 2.966680 3.599969 3.240407 4.028385 2.392786 14 H 4.244618 5.139764 3.165790 3.291061 2.170389 15 H 3.149828 3.509040 3.597046 4.260938 3.388609 16 C 4.183394 5.133307 3.960724 4.770820 1.484111 17 C 3.868679 4.520490 4.418434 5.406727 2.475391 18 H 4.133133 5.115881 3.937620 4.800784 2.147963 19 H 5.304701 6.238697 4.939129 5.617469 2.140366 20 H 4.815977 5.381003 5.291891 6.183179 3.000593 21 H 4.168819 4.682228 5.038048 6.117458 3.390128 22 H 2.785139 2.878288 4.300027 5.396688 3.775779 23 H 4.607432 5.760201 3.231872 3.486731 1.102778 11 12 13 14 15 11 C 0.000000 12 C 2.364992 0.000000 13 C 1.370558 1.397367 0.000000 14 H 3.369799 1.101018 2.168066 0.000000 15 H 2.157752 2.178379 1.101350 2.514710 0.000000 16 C 2.508035 2.515620 2.928878 3.491400 4.030204 17 C 1.489301 2.794561 2.443189 3.872430 3.433432 18 H 3.082696 3.326691 3.688422 4.278537 4.761185 19 H 3.407637 3.170384 3.739921 3.993883 4.818920 20 H 2.136297 3.123823 2.798558 4.076165 3.675821 21 H 2.184733 3.860204 3.403617 4.953667 4.313998 22 H 1.100610 3.378015 2.159073 4.303345 2.514868 23 H 3.791026 2.152302 3.385655 2.491952 4.287719 16 17 18 19 20 16 C 0.000000 17 C 1.522135 0.000000 18 H 1.123906 2.177144 0.000000 19 H 1.126157 2.185080 1.799822 0.000000 20 H 2.145018 1.126929 3.017880 2.299525 0.000000 21 H 2.170793 1.125174 2.335754 2.714308 1.797782 22 H 3.468563 2.220316 3.883871 4.345862 2.756221 23 H 2.198309 3.476480 2.590747 2.502225 3.933311 21 22 23 21 H 0.000000 22 H 2.475854 0.000000 23 H 4.306849 4.864396 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 2.192933 -0.075233 0.182544 2 6 0 0.324134 0.734428 -1.015354 3 6 0 0.245347 -0.689729 -0.997832 4 1 0 -0.019285 1.380705 -1.830511 5 1 0 -0.283466 -1.302684 -1.730609 6 6 0 1.440481 -1.180242 -0.269426 7 8 0 1.879515 -2.281877 0.023382 8 6 0 1.522171 1.098634 -0.204954 9 8 0 2.029519 2.151024 0.149260 10 6 0 -1.445412 1.362287 0.020451 11 6 0 -1.204946 -1.266142 0.560020 12 6 0 -0.991201 0.978287 1.274191 13 6 0 -0.786898 -0.381997 1.520204 14 1 0 -0.652993 1.726242 2.007962 15 1 0 -0.191863 -0.717013 2.384304 16 6 0 -2.350633 0.510080 -0.790045 17 6 0 -2.417832 -0.901016 -0.223311 18 1 0 -1.997678 0.475927 -1.856545 19 1 0 -3.377755 0.971308 -0.812827 20 1 0 -3.314358 -0.944017 0.458129 21 1 0 -2.628836 -1.626149 -1.057383 22 1 0 -0.938367 -2.332913 0.607745 23 1 0 -1.422413 2.429753 -0.255419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655680 0.8483348 0.6480924 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 468.4906368190 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) = -0.455081761651E-01 A.U. after 15 cycles Convg = 0.9728D-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 0.000187214 0.001088067 0.001551577 2 6 0.022167409 0.006579923 -0.001124802 3 6 -0.018403578 -0.010049546 -0.005718338 4 1 -0.000751399 0.001471751 -0.001400715 5 1 -0.000289847 0.002024741 0.000190388 6 6 -0.000132762 0.002622354 0.002190217 7 8 -0.000478747 -0.001554030 -0.000477496 8 6 -0.000612431 -0.003406797 -0.001234279 9 8 0.000837322 0.000011374 0.000461779 10 6 -0.013180452 -0.004023087 -0.000163961 11 6 0.023408975 -0.007255904 0.005876292 12 6 -0.008009766 0.002427886 -0.000345963 13 6 -0.014015216 0.013998713 -0.001849668 14 1 -0.000230607 -0.001076940 -0.001783465 15 1 -0.001350206 -0.000211131 0.000022637 16 6 0.004125160 0.000936815 0.000426791 17 6 0.006618176 -0.010623686 0.006338121 18 1 -0.000003823 -0.001345526 0.001781269 19 1 0.000413322 0.002406661 -0.000811384 20 1 0.001553787 0.003441170 -0.000950946 21 1 -0.001669805 0.002914343 -0.003227378 22 1 0.000991216 0.000071160 -0.000372258 23 1 -0.001173942 -0.000448312 0.000621585 ------------------------------------------------------------------- Cartesian Forces: Max 0.023408975 RMS 0.006154609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023420201 RMS 0.002879339 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 --- -0.06077 -0.00352 0.00146 0.00547 0.00673 Eigenvalues --- 0.01009 0.01123 0.01410 0.01687 0.01872 Eigenvalues --- 0.01971 0.02076 0.02214 0.02423 0.02551 Eigenvalues --- 0.02761 0.03003 0.03387 0.03431 0.03497 Eigenvalues --- 0.03784 0.04012 0.04218 0.04429 0.04673 Eigenvalues --- 0.05134 0.05857 0.06184 0.07423 0.07676 Eigenvalues --- 0.08432 0.08817 0.09937 0.10743 0.11419 Eigenvalues --- 0.12172 0.13177 0.15136 0.15336 0.19812 Eigenvalues --- 0.24784 0.25337 0.25957 0.27713 0.28412 Eigenvalues --- 0.29403 0.31187 0.32282 0.32293 0.33463 Eigenvalues --- 0.33507 0.35047 0.35813 0.36290 0.36927 Eigenvalues --- 0.39098 0.41345 0.44297 0.47888 0.50152 Eigenvalues --- 0.79645 1.10795 1.11553 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 -0.61707 -0.54599 0.14880 -0.14285 0.13001 D47 D61 D6 D67 D68 1 0.12772 -0.11940 -0.11806 0.11523 0.11414 RFO step: Lambda0=3.174356749D-04 Lambda=-8.58235437D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.829 Iteration 1 RMS(Cart)= 0.07421611 RMS(Int)= 0.00301426 Iteration 2 RMS(Cart)= 0.00341985 RMS(Int)= 0.00093385 Iteration 3 RMS(Cart)= 0.00000812 RMS(Int)= 0.00093382 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66680 -0.00165 0.00000 -0.00414 -0.00402 2.66277 R2 2.65776 -0.00098 0.00000 0.00520 0.00550 2.66326 R3 2.69558 -0.01389 0.00000 -0.06167 -0.06141 2.63418 R4 2.07017 -0.00147 0.00000 0.00276 0.00276 2.07293 R5 2.81860 -0.00113 0.00000 -0.00161 -0.00156 2.81704 R6 4.05230 0.00564 0.00000 0.08233 0.08352 4.13583 R7 2.06345 -0.00111 0.00000 0.00044 0.00044 2.06390 R8 2.80261 -0.00018 0.00000 0.00167 0.00145 2.80406 R9 4.16705 0.00268 0.00000 -0.13681 -0.13743 4.02963 R10 2.30832 -0.00122 0.00000 -0.00080 -0.00080 2.30751 R11 2.30701 -0.00094 0.00000 -0.00126 -0.00126 2.30575 R12 2.62232 0.00537 0.00000 0.00360 0.00360 2.62592 R13 2.80456 0.00939 0.00000 0.01719 0.01743 2.82199 R14 2.08395 0.00115 0.00000 0.00147 0.00147 2.08542 R15 2.58998 0.02342 0.00000 0.07730 0.07678 2.66676 R16 2.81437 0.00205 0.00000 0.02988 0.02964 2.84401 R17 2.07985 0.00095 0.00000 0.00129 0.00129 2.08114 R18 2.64064 0.00624 0.00000 0.00712 0.00650 2.64714 R19 2.08062 0.00004 0.00000 -0.00109 -0.00109 2.07953 R20 2.08125 -0.00006 0.00000 -0.00391 -0.00391 2.07734 R21 2.87642 0.00207 0.00000 -0.00231 -0.00254 2.87387 R22 2.12387 0.00006 0.00000 -0.00003 -0.00003 2.12384 R23 2.12813 -0.00176 0.00000 -0.00418 -0.00418 2.12394 R24 2.12959 0.00024 0.00000 -0.01226 -0.01226 2.11733 R25 2.12627 -0.00270 0.00000 -0.01427 -0.01427 2.11200 A1 1.88705 -0.00237 0.00000 -0.00828 -0.00835 1.87870 A2 2.19054 -0.00096 0.00000 0.00857 0.00870 2.19924 A3 1.85613 0.00186 0.00000 0.00817 0.00755 1.86368 A4 1.81400 0.00278 0.00000 -0.00920 -0.00977 1.80422 A5 2.10835 -0.00113 0.00000 -0.03714 -0.03732 2.07103 A6 1.49874 0.00086 0.00000 0.03864 0.03865 1.53739 A7 1.90591 -0.00375 0.00000 0.00526 0.00620 1.91211 A8 2.18824 -0.00065 0.00000 0.00521 0.00544 2.19368 A9 1.86684 0.00131 0.00000 0.00783 0.00756 1.87439 A10 1.88177 0.00398 0.00000 0.02687 0.02538 1.90715 A11 2.13436 -0.00042 0.00000 -0.00007 -0.00048 2.13388 A12 1.57965 -0.00249 0.00000 -0.05053 -0.04968 1.52996 A13 1.66751 -0.00189 0.00000 0.00034 0.00063 1.66814 A14 1.90498 -0.00030 0.00000 -0.00480 -0.00536 1.89962 A15 2.02391 0.00015 0.00000 0.00576 0.00601 2.02992 A16 2.35414 0.00017 0.00000 -0.00109 -0.00081 2.35332 A17 1.90601 -0.00038 0.00000 -0.00653 -0.00675 1.89926 A18 2.02790 0.00031 0.00000 -0.00091 -0.00105 2.02685 A19 2.34892 0.00009 0.00000 0.00829 0.00814 2.35706 A20 1.65619 0.00044 0.00000 -0.01340 -0.01329 1.64290 A21 1.64226 -0.00336 0.00000 -0.02286 -0.02406 1.61821 A22 1.71669 0.00264 0.00000 0.04228 0.04260 1.75929 A23 2.13430 0.00035 0.00000 -0.01357 -0.01397 2.12033 A24 2.07951 -0.00101 0.00000 0.02725 0.02713 2.10663 A25 2.01744 0.00078 0.00000 -0.01544 -0.01496 2.00247 A26 1.69683 -0.00309 0.00000 0.06054 0.05951 1.75634 A27 1.67092 0.00085 0.00000 -0.02354 -0.02513 1.64579 A28 1.69582 0.00110 0.00000 -0.00282 -0.00103 1.69478 A29 2.04737 0.00106 0.00000 0.01437 0.01448 2.06185 A30 2.11883 0.00010 0.00000 -0.02344 -0.02393 2.09489 A31 2.04619 -0.00068 0.00000 -0.00501 -0.00495 2.04124 A32 2.06724 -0.00161 0.00000 -0.01145 -0.01254 2.05470 A33 2.11144 -0.00010 0.00000 -0.01100 -0.01058 2.10085 A34 2.09331 0.00162 0.00000 0.02275 0.02347 2.11678 A35 2.04884 -0.00163 0.00000 0.00867 0.00667 2.05551 A36 2.11557 0.00213 0.00000 -0.00185 -0.00125 2.11432 A37 2.10975 -0.00074 0.00000 -0.01284 -0.01241 2.09734 A38 1.93470 0.00489 0.00000 0.07682 0.07639 2.01109 A39 1.92210 -0.00091 0.00000 -0.03060 -0.03063 1.89147 A40 1.90940 -0.00144 0.00000 -0.01284 -0.01224 1.89717 A41 1.91665 -0.00252 0.00000 -0.00504 -0.00583 1.91082 A42 1.92511 -0.00090 0.00000 -0.04355 -0.04225 1.88287 A43 1.85425 0.00066 0.00000 0.01156 0.01089 1.86514 A44 1.96835 -0.00254 0.00000 -0.05605 -0.05700 1.91135 A45 1.89704 -0.00206 0.00000 -0.06901 -0.06686 1.83019 A46 1.87092 0.00319 0.00000 0.08357 0.08132 1.95224 A47 1.90681 0.00289 0.00000 0.03146 0.03030 1.93711 A48 1.84883 0.00003 0.00000 0.05429 0.04837 1.89720 A49 3.87516 0.00034 0.00000 -0.02459 -0.02670 3.84846 A50 2.20002 -0.00118 0.00000 -0.05933 -0.06024 2.13979 D1 0.01632 -0.00097 0.00000 -0.03300 -0.03218 -0.01585 D2 -3.10900 -0.00184 0.00000 -0.02623 -0.02534 -3.13434 D3 -0.06163 0.00156 0.00000 -0.00010 -0.00006 -0.06169 D4 3.10442 0.00110 0.00000 -0.02964 -0.02966 3.07476 D5 -0.14993 -0.00052 0.00000 -0.13305 -0.13344 -0.28337 D6 2.54418 -0.00002 0.00000 -0.10403 -0.10435 2.43983 D7 -1.96269 -0.00011 0.00000 -0.09042 -0.09068 -2.05337 D8 -2.76554 0.00011 0.00000 -0.08300 -0.08303 -2.84857 D9 -0.07143 0.00062 0.00000 -0.05398 -0.05394 -0.12537 D10 1.70488 0.00052 0.00000 -0.04036 -0.04027 1.66461 D11 1.50688 0.00232 0.00000 -0.08821 -0.08873 1.41815 D12 -2.08219 0.00283 0.00000 -0.05919 -0.05964 -2.14183 D13 -0.30588 0.00273 0.00000 -0.04558 -0.04597 -0.35185 D14 0.08418 -0.00122 0.00000 0.03549 0.03554 0.11973 D15 -3.08822 -0.00064 0.00000 0.07245 0.07288 -3.01534 D16 -2.56153 -0.00063 0.00000 0.06685 0.06609 -2.49545 D17 0.54924 -0.00005 0.00000 0.10380 0.10343 0.65267 D18 2.03173 0.00119 0.00000 0.03130 0.03083 2.06256 D19 -1.14068 0.00177 0.00000 0.06825 0.06817 -1.07251 D20 1.26640 0.00142 0.00000 0.04537 0.04479 1.31119 D21 -0.87912 0.00150 0.00000 0.06440 0.06366 -0.81546 D22 -2.91468 0.00097 0.00000 0.07826 0.07787 -2.83682 D23 -2.82470 0.00090 0.00000 0.06321 0.06284 -2.76186 D24 1.31296 0.00098 0.00000 0.08224 0.08171 1.39468 D25 -0.72260 0.00044 0.00000 0.09610 0.09592 -0.62668 D26 -0.70883 -0.00047 0.00000 0.03831 0.03837 -0.67046 D27 -2.85436 -0.00039 0.00000 0.05734 0.05725 -2.79711 D28 1.39327 -0.00092 0.00000 0.07121 0.07146 1.46472 D29 0.03678 0.00021 0.00000 0.05553 0.05530 0.09208 D30 -3.12545 0.00131 0.00000 0.04702 0.04673 -3.07872 D31 2.74785 0.00060 0.00000 0.08502 0.08493 2.83278 D32 -0.41438 0.00170 0.00000 0.07651 0.07636 -0.33802 D33 -1.89265 -0.00364 0.00000 0.02501 0.02618 -1.86647 D34 1.22830 -0.00254 0.00000 0.01650 0.01762 1.24592 D35 -0.75047 -0.00146 0.00000 0.07862 0.07886 -0.67161 D36 1.31809 -0.00078 0.00000 0.09975 0.09921 1.41730 D37 -2.89792 -0.00110 0.00000 0.08946 0.08923 -2.80869 D38 -2.97857 -0.00076 0.00000 0.08688 0.08735 -2.89122 D39 -0.91001 -0.00008 0.00000 0.10801 0.10770 -0.80231 D40 1.15716 -0.00040 0.00000 0.09772 0.09772 1.25488 D41 1.16624 0.00009 0.00000 0.09303 0.09303 1.25927 D42 -3.04839 0.00078 0.00000 0.11416 0.11338 -2.93501 D43 -0.98122 0.00046 0.00000 0.10387 0.10340 -0.87781 D44 -1.14576 0.00227 0.00000 -0.00577 -0.00618 -1.15195 D45 1.83543 0.00180 0.00000 -0.00155 -0.00154 1.83390 D46 0.56434 -0.00140 0.00000 -0.04419 -0.04537 0.51897 D47 -2.73765 -0.00187 0.00000 -0.03997 -0.04072 -2.77837 D48 -2.93304 -0.00085 0.00000 -0.05281 -0.05415 -2.98719 D49 0.04816 -0.00133 0.00000 -0.04860 -0.04950 -0.00135 D50 1.48425 -0.00302 0.00000 -0.08113 -0.08298 1.40127 D51 -0.64037 -0.00248 0.00000 -0.10534 -0.10548 -0.74586 D52 -2.67220 -0.00192 0.00000 -0.09422 -0.09466 -2.76686 D53 -0.23345 -0.00142 0.00000 -0.04803 -0.04995 -0.28340 D54 -2.35807 -0.00089 0.00000 -0.07224 -0.07246 -2.43053 D55 1.89329 -0.00033 0.00000 -0.06112 -0.06164 1.83165 D56 -3.03098 -0.00161 0.00000 -0.04781 -0.04971 -3.08069 D57 1.12758 -0.00108 0.00000 -0.07201 -0.07222 1.05536 D58 -0.90425 -0.00052 0.00000 -0.06089 -0.06139 -0.96564 D59 1.17389 -0.00190 0.00000 -0.07272 -0.07330 1.10059 D60 -1.82494 0.00004 0.00000 -0.02435 -0.02502 -1.84996 D61 -0.57668 -0.00142 0.00000 -0.08207 -0.08146 -0.65813 D62 2.70767 0.00052 0.00000 -0.03370 -0.03317 2.67451 D63 2.97122 -0.00257 0.00000 -0.04277 -0.04320 2.92802 D64 -0.02762 -0.00063 0.00000 0.00560 0.00509 -0.02252 D65 -0.89604 0.00133 0.00000 -0.09739 -0.09480 -0.99083 D66 -2.96814 0.00029 0.00000 -0.12127 -0.12015 -3.08829 D67 0.87004 -0.00152 0.00000 -0.03807 -0.03743 0.83261 D68 -1.20206 -0.00256 0.00000 -0.06194 -0.06278 -1.26484 D69 -2.66071 -0.00026 0.00000 -0.08034 -0.07920 -2.73991 D70 1.55037 -0.00129 0.00000 -0.10421 -0.10455 1.44582 D71 -0.13692 0.00129 0.00000 0.09397 0.09340 -0.04352 D72 2.86241 -0.00040 0.00000 0.04671 0.04655 2.90896 D73 -3.11984 0.00192 0.00000 0.09295 0.09197 -3.02787 D74 -0.12050 0.00023 0.00000 0.04569 0.04511 -0.07538 D75 -0.43607 0.00090 0.00000 0.08039 0.08057 -0.35551 D76 1.65119 -0.00107 0.00000 0.01677 0.01449 1.66568 D77 -2.63610 0.00208 0.00000 0.13972 0.14080 -2.49529 D78 1.69174 0.00129 0.00000 0.08933 0.08956 1.78129 D79 -2.50418 -0.00068 0.00000 0.02571 0.02348 -2.48070 D80 -0.50828 0.00246 0.00000 0.14866 0.14979 -0.35849 D81 -2.55359 0.00006 0.00000 0.07471 0.07529 -2.47830 D82 -0.46632 -0.00190 0.00000 0.01110 0.00921 -0.45711 D83 1.52958 0.00124 0.00000 0.13404 0.13552 1.66510 Item Value Threshold Converged? Maximum Force 0.023420 0.000450 NO RMS Force 0.002879 0.000300 NO Maximum Displacement 0.349169 0.001800 NO RMS Displacement 0.074145 0.001200 NO Predicted change in Energy=-6.267974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.090742 3.590643 -1.971347 2 6 0 -1.180662 1.790592 -0.449617 3 6 0 0.082677 2.369006 -0.337822 4 1 0 -1.407583 0.719386 -0.383866 5 1 0 0.971649 1.883838 0.071045 6 6 0 0.165607 3.452273 -1.348493 7 8 0 1.038808 4.223489 -1.714268 8 6 0 -1.953655 2.627504 -1.411015 9 8 0 -3.112664 2.658436 -1.791162 10 6 0 -2.020597 2.016937 1.558662 11 6 0 0.116715 3.663289 1.356504 12 6 0 -2.272881 3.375215 1.409152 13 6 0 -1.172430 4.231666 1.275876 14 1 0 -3.300326 3.736135 1.250835 15 1 0 -1.316686 5.268263 0.939610 16 6 0 -0.772693 1.522866 2.213392 17 6 0 0.341026 2.550150 2.344222 18 1 0 -0.397442 0.634691 1.635934 19 1 0 -1.027625 1.156998 3.245089 20 1 0 0.332008 3.049675 3.347111 21 1 0 1.341779 2.077683 2.188192 22 1 0 0.998443 4.252734 1.059926 23 1 0 -2.844352 1.283501 1.522147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358799 0.000000 3 C 2.353234 1.393946 0.000000 4 H 3.296150 1.096949 2.223564 0.000000 5 H 3.367196 2.216354 1.092169 2.687682 0.000000 6 C 1.409080 2.319828 1.483846 3.297590 2.263798 7 O 2.236418 3.527659 2.499579 4.475883 2.943777 8 C 1.409336 1.490714 2.316293 2.234758 3.362580 9 O 2.233751 2.507095 3.522239 2.940696 4.555153 10 C 3.975191 2.188585 2.853833 2.415127 3.344286 11 C 3.540879 2.907276 2.132386 3.744187 2.355794 12 C 3.587707 2.675630 3.100489 3.319199 3.813359 13 C 3.310898 2.989354 2.765650 3.891806 3.400146 14 H 3.909717 3.342103 3.979646 3.918609 4.803403 15 H 3.367362 3.747352 3.463487 4.738368 4.176747 16 C 4.678558 2.707348 2.820693 2.791848 2.786158 17 C 4.664410 3.270779 2.700541 3.721799 2.451324 18 H 4.714954 2.509793 2.670969 2.259899 2.425624 19 H 5.756546 3.751761 3.941952 3.674940 3.820987 20 H 5.531985 4.276517 3.755557 4.730392 3.535665 21 H 5.050542 3.661033 2.837421 4.002430 2.157982 22 H 3.740545 3.617922 2.518087 4.511989 2.567153 23 H 4.539004 2.629231 3.633910 2.452634 4.126495 6 7 8 9 10 6 C 0.000000 7 O 1.221084 0.000000 8 C 2.274956 3.404991 0.000000 9 O 3.401939 4.437344 1.220151 0.000000 10 C 3.910399 4.994086 3.032532 3.581264 0.000000 11 C 2.713656 3.254800 3.608108 4.620218 2.705447 12 C 3.681952 4.630616 2.935016 3.385412 1.389575 13 C 3.047148 3.718952 3.225373 3.955538 2.388384 14 H 4.341633 5.278014 3.182457 3.232707 2.165204 15 H 3.275733 3.699050 3.592322 4.182565 3.383761 16 C 4.158130 5.099158 3.968781 4.775085 1.493333 17 C 3.805357 4.445031 4.401517 5.388979 2.545326 18 H 4.142776 5.115284 3.959419 4.817982 2.133355 19 H 5.271915 6.186173 4.969831 5.653806 2.137644 20 H 4.715768 5.243564 5.295493 6.198441 3.130470 21 H 3.972533 4.463795 4.910853 6.001216 3.421340 22 H 2.671112 2.774642 4.178733 5.250875 3.789739 23 H 4.690842 5.847806 3.347107 3.597284 1.103555 11 12 13 14 15 11 C 0.000000 12 C 2.407474 0.000000 13 C 1.411188 1.400808 0.000000 14 H 3.419451 1.100441 2.184976 0.000000 15 H 2.191890 2.172190 1.099280 2.525689 0.000000 16 C 2.471177 2.515664 2.894189 3.494855 3.993301 17 C 1.504985 2.896135 2.501881 3.982650 3.479811 18 H 3.084614 3.328539 3.697091 4.265441 4.774921 19 H 3.340324 3.137166 3.654087 3.974187 4.722424 20 H 2.094132 3.262991 2.819655 4.249641 3.665568 21 H 2.169477 3.918706 3.434125 5.017792 4.336611 22 H 1.101294 3.404932 2.181690 4.333905 2.530928 23 H 3.802465 2.171316 3.398183 2.509370 4.307138 16 17 18 19 20 16 C 0.000000 17 C 1.520789 0.000000 18 H 1.123889 2.171634 0.000000 19 H 1.123943 2.150730 1.805357 0.000000 20 H 2.199279 1.120443 3.048339 2.332646 0.000000 21 H 2.186195 1.117621 2.326394 2.752957 1.818653 22 H 3.452475 2.231682 3.920525 4.296914 2.668839 23 H 2.197018 3.525172 2.534022 2.506995 4.066832 21 22 23 21 H 0.000000 22 H 2.474209 0.000000 23 H 4.312544 4.878223 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 2.194494 -0.048141 0.186412 2 6 0 0.317864 0.674613 -1.046397 3 6 0 0.238134 -0.712963 -0.939811 4 1 0 0.030385 1.271832 -1.920459 5 1 0 -0.340040 -1.370002 -1.593147 6 6 0 1.457290 -1.174190 -0.230779 7 8 0 1.916188 -2.264267 0.072851 8 6 0 1.502540 1.100251 -0.247897 9 8 0 1.972006 2.172665 0.096049 10 6 0 -1.512986 1.363767 -0.065091 11 6 0 -1.117175 -1.221847 0.625834 12 6 0 -1.040728 1.110658 1.217027 13 6 0 -0.806612 -0.223592 1.573721 14 1 0 -0.722694 1.940037 1.866607 15 1 0 -0.234409 -0.460380 2.481978 16 6 0 -2.360792 0.373553 -0.793613 17 6 0 -2.345561 -1.036308 -0.223650 18 1 0 -2.031031 0.347209 -1.867713 19 1 0 -3.424467 0.736610 -0.787889 20 1 0 -3.205638 -1.214266 0.472044 21 1 0 -2.381463 -1.798596 -1.040170 22 1 0 -0.767196 -2.254825 0.778541 23 1 0 -1.576786 2.396671 -0.448334 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551366 0.8539508 0.6499389 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 468.5606642145 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) = -0.443941373355E-01 A.U. after 16 cycles Convg = 0.3239D-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 -0.000164239 0.000368305 -0.000013911 2 6 -0.014266570 -0.012730537 -0.000402330 3 6 0.014773126 0.005048095 0.000078695 4 1 -0.001380004 0.002134369 0.003829679 5 1 0.003092351 -0.002018573 -0.005797893 6 6 0.000593545 0.006970748 0.000498525 7 8 -0.000064110 -0.001051514 -0.000714929 8 6 -0.003196569 0.000486037 -0.001709278 9 8 0.000567003 -0.000950693 -0.000788311 10 6 0.002271607 -0.002147827 0.000365128 11 6 -0.011562414 0.006829348 0.004781358 12 6 0.005154832 0.002793834 0.000923966 13 6 0.012036510 -0.009936146 -0.000911783 14 1 0.000810176 0.001126822 -0.000611676 15 1 0.001025286 0.000200398 0.000694752 16 6 0.001082333 -0.005077551 0.007001621 17 6 -0.010556189 0.013277391 -0.015352399 18 1 0.000718536 -0.001700910 0.002089224 19 1 -0.001984753 -0.000749532 0.000382268 20 1 0.000378968 -0.004382039 0.004665477 21 1 0.000435847 -0.000911283 0.001662874 22 1 -0.000024595 0.000990745 0.001148044 23 1 0.000259325 0.001430512 -0.001819100 ------------------------------------------------------------------- Cartesian Forces: Max 0.015352399 RMS 0.005254607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017489094 RMS 0.002641866 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06074 -0.00479 0.00278 0.00669 0.00697 Eigenvalues --- 0.01011 0.01116 0.01423 0.01776 0.01925 Eigenvalues --- 0.02042 0.02095 0.02205 0.02466 0.02616 Eigenvalues --- 0.02782 0.03014 0.03404 0.03500 0.03745 Eigenvalues --- 0.03762 0.04030 0.04307 0.04432 0.04715 Eigenvalues --- 0.05341 0.05919 0.06451 0.07402 0.07703 Eigenvalues --- 0.08369 0.08897 0.09749 0.10736 0.11493 Eigenvalues --- 0.12157 0.13325 0.15190 0.15342 0.20330 Eigenvalues --- 0.24851 0.25513 0.25954 0.28278 0.28567 Eigenvalues --- 0.29540 0.31189 0.32291 0.32531 0.33494 Eigenvalues --- 0.33607 0.35113 0.35829 0.36343 0.36951 Eigenvalues --- 0.39364 0.41383 0.45063 0.48111 0.50342 Eigenvalues --- 0.79772 1.10795 1.11553 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 -0.61421 -0.54522 0.15508 -0.14604 0.13216 D47 D61 D6 D67 D68 1 0.12571 -0.12084 -0.11900 0.11387 0.11260 RFO step: Lambda0=2.196093237D-05 Lambda=-9.72624535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07360890 RMS(Int)= 0.00911464 Iteration 2 RMS(Cart)= 0.00843754 RMS(Int)= 0.00141321 Iteration 3 RMS(Cart)= 0.00014798 RMS(Int)= 0.00140407 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00140407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66277 0.00254 0.00000 0.00287 0.00327 2.66604 R2 2.66326 0.00306 0.00000 0.00092 0.00104 2.66430 R3 2.63418 0.01469 0.00000 0.05003 0.04812 2.68230 R4 2.07293 -0.00157 0.00000 -0.00931 -0.00931 2.06362 R5 2.81704 0.00236 0.00000 0.01240 0.01208 2.82912 R6 4.13583 -0.00102 0.00000 -0.07951 -0.07992 4.05591 R7 2.06390 0.00124 0.00000 0.00128 0.00128 2.06518 R8 2.80406 0.00321 0.00000 -0.00111 -0.00098 2.80308 R9 4.02963 0.00496 0.00000 0.11722 0.11650 4.14612 R10 2.30751 -0.00050 0.00000 -0.00104 -0.00104 2.30648 R11 2.30575 -0.00032 0.00000 0.00031 0.00031 2.30606 R12 2.62592 0.00103 0.00000 0.01594 0.01669 2.64260 R13 2.82199 -0.00018 0.00000 0.01195 0.01208 2.83407 R14 2.08542 -0.00108 0.00000 -0.00395 -0.00395 2.08147 R15 2.66676 -0.01749 0.00000 -0.07099 -0.07023 2.59653 R16 2.84401 -0.00409 0.00000 -0.03053 -0.03060 2.81341 R17 2.08114 0.00020 0.00000 0.00370 0.00370 2.08484 R18 2.64714 -0.00350 0.00000 -0.00828 -0.00671 2.64043 R19 2.07953 -0.00030 0.00000 -0.00006 -0.00006 2.07947 R20 2.07734 -0.00016 0.00000 0.00424 0.00424 2.08158 R21 2.87387 0.00216 0.00000 0.01483 0.01508 2.88895 R22 2.12384 0.00051 0.00000 -0.00045 -0.00045 2.12339 R23 2.12394 0.00105 0.00000 0.00248 0.00248 2.12642 R24 2.11733 0.00222 0.00000 0.01558 0.01558 2.13291 R25 2.11200 0.00054 0.00000 0.01033 0.01033 2.12233 A1 1.87870 0.00372 0.00000 0.00955 0.00918 1.88788 A2 2.19924 0.00185 0.00000 0.02532 0.02407 2.22331 A3 1.86368 -0.00223 0.00000 -0.02103 -0.02002 1.84367 A4 1.80422 -0.00023 0.00000 0.05631 0.05614 1.86037 A5 2.07103 0.00052 0.00000 -0.01183 -0.01173 2.05930 A6 1.53739 -0.00102 0.00000 -0.00958 -0.01091 1.52648 A7 1.91211 0.00151 0.00000 -0.03195 -0.03165 1.88046 A8 2.19368 -0.00016 0.00000 -0.00944 -0.00899 2.18469 A9 1.87439 0.00012 0.00000 0.00964 0.00924 1.88364 A10 1.90715 -0.00421 0.00000 -0.05952 -0.05869 1.84846 A11 2.13388 -0.00006 0.00000 -0.00935 -0.00970 2.12418 A12 1.52996 0.00378 0.00000 0.07883 0.07859 1.60855 A13 1.66814 0.00030 0.00000 -0.00781 -0.00799 1.66015 A14 1.89962 -0.00156 0.00000 -0.00477 -0.00513 1.89449 A15 2.02992 0.00068 0.00000 0.00074 0.00067 2.03059 A16 2.35332 0.00090 0.00000 0.00482 0.00476 2.35808 A17 1.89926 0.00012 0.00000 0.01058 0.00961 1.90887 A18 2.02685 0.00009 0.00000 -0.00267 -0.00225 2.02460 A19 2.35706 -0.00021 0.00000 -0.00800 -0.00759 2.34947 A20 1.64290 -0.00299 0.00000 -0.03982 -0.03847 1.60443 A21 1.61821 0.00498 0.00000 0.08505 0.08577 1.70397 A22 1.75929 -0.00169 0.00000 -0.01693 -0.02013 1.73916 A23 2.12033 -0.00203 0.00000 -0.02226 -0.02407 2.09626 A24 2.10663 0.00145 0.00000 -0.01094 -0.01075 2.09588 A25 2.00247 0.00049 0.00000 0.02417 0.02526 2.02774 A26 1.75634 0.00033 0.00000 -0.01989 -0.01942 1.73692 A27 1.64579 0.00155 0.00000 -0.01836 -0.01712 1.62867 A28 1.69478 -0.00020 0.00000 0.02391 0.02219 1.71697 A29 2.06185 -0.00241 0.00000 0.00000 -0.00262 2.05923 A30 2.09489 -0.00059 0.00000 -0.01399 -0.01284 2.08205 A31 2.04124 0.00233 0.00000 0.02073 0.02200 2.06324 A32 2.05470 0.00158 0.00000 0.01552 0.01400 2.06870 A33 2.10085 0.00068 0.00000 0.00927 0.01003 2.11088 A34 2.11678 -0.00220 0.00000 -0.02757 -0.02708 2.08970 A35 2.05551 0.00316 0.00000 0.01910 0.01750 2.07301 A36 2.11432 -0.00265 0.00000 -0.01126 -0.01077 2.10355 A37 2.09734 -0.00025 0.00000 -0.00269 -0.00213 2.09521 A38 2.01109 -0.00673 0.00000 -0.03186 -0.03700 1.97409 A39 1.89147 0.00262 0.00000 0.02254 0.02382 1.91529 A40 1.89717 0.00115 0.00000 -0.02937 -0.02688 1.87029 A41 1.91082 0.00185 0.00000 0.00213 0.00593 1.91675 A42 1.88287 0.00306 0.00000 0.04188 0.04057 1.92343 A43 1.86514 -0.00170 0.00000 -0.00413 -0.00505 1.86009 A44 1.91135 0.00628 0.00000 0.07604 0.07261 1.98396 A45 1.83019 0.00124 0.00000 0.05788 0.05990 1.89009 A46 1.95224 -0.00391 0.00000 -0.05834 -0.06325 1.88900 A47 1.93711 -0.00338 0.00000 -0.02292 -0.02174 1.91537 A48 1.89720 0.00056 0.00000 -0.04179 -0.04419 1.85302 A49 3.84846 0.00290 0.00000 0.05312 0.05087 3.89933 A50 2.13979 0.00130 0.00000 0.02683 0.02793 2.16772 D1 -0.01585 0.00093 0.00000 -0.03193 -0.03202 -0.04787 D2 -3.13434 0.00022 0.00000 -0.06085 -0.06109 3.08775 D3 -0.06169 -0.00038 0.00000 0.04361 0.04432 -0.01737 D4 3.07476 -0.00077 0.00000 0.02844 0.02914 3.10390 D5 -0.28337 0.00178 0.00000 0.02514 0.02507 -0.25829 D6 2.43983 0.00152 0.00000 0.00133 0.00105 2.44089 D7 -2.05337 0.00022 0.00000 -0.02712 -0.02725 -2.08063 D8 -2.84857 0.00160 0.00000 0.04522 0.04538 -2.80319 D9 -0.12537 0.00134 0.00000 0.02141 0.02136 -0.10401 D10 1.66461 0.00004 0.00000 -0.00704 -0.00695 1.65767 D11 1.41815 0.00092 0.00000 0.06440 0.06467 1.48282 D12 -2.14183 0.00066 0.00000 0.04059 0.04065 -2.10118 D13 -0.35185 -0.00064 0.00000 0.01214 0.01234 -0.33951 D14 0.11973 -0.00092 0.00000 -0.04219 -0.04213 0.07760 D15 -3.01534 -0.00043 0.00000 -0.02296 -0.02300 -3.03834 D16 -2.49545 -0.00169 0.00000 -0.03868 -0.03845 -2.53390 D17 0.65267 -0.00120 0.00000 -0.01945 -0.01932 0.63335 D18 2.06256 -0.00160 0.00000 -0.00227 -0.00171 2.06085 D19 -1.07251 -0.00111 0.00000 0.01696 0.01742 -1.05509 D20 1.31119 -0.00271 0.00000 -0.01273 -0.01325 1.29794 D21 -0.81546 -0.00093 0.00000 0.00397 0.00638 -0.80908 D22 -2.83682 -0.00236 0.00000 -0.03840 -0.03723 -2.87404 D23 -2.76186 -0.00110 0.00000 0.01853 0.01739 -2.74447 D24 1.39468 0.00067 0.00000 0.03523 0.03702 1.43170 D25 -0.62668 -0.00075 0.00000 -0.00714 -0.00659 -0.63327 D26 -0.67046 -0.00069 0.00000 -0.00319 -0.00366 -0.67412 D27 -2.79711 0.00109 0.00000 0.01351 0.01598 -2.78113 D28 1.46472 -0.00034 0.00000 -0.02887 -0.02763 1.43709 D29 0.09208 -0.00156 0.00000 0.00619 0.00601 0.09809 D30 -3.07872 -0.00068 0.00000 0.04263 0.04280 -3.03593 D31 2.83278 -0.00184 0.00000 -0.01687 -0.01703 2.81575 D32 -0.33802 -0.00096 0.00000 0.01956 0.01976 -0.31826 D33 -1.86647 0.00283 0.00000 0.07080 0.06990 -1.79657 D34 1.24592 0.00371 0.00000 0.10724 0.10668 1.35260 D35 -0.67161 -0.00085 0.00000 -0.02884 -0.02952 -0.70113 D36 1.41730 -0.00289 0.00000 -0.03744 -0.03977 1.37753 D37 -2.80869 -0.00026 0.00000 -0.01603 -0.01727 -2.82597 D38 -2.89122 -0.00132 0.00000 -0.03806 -0.03701 -2.92823 D39 -0.80231 -0.00336 0.00000 -0.04667 -0.04727 -0.84958 D40 1.25488 -0.00073 0.00000 -0.02525 -0.02477 1.23011 D41 1.25927 -0.00160 0.00000 -0.03563 -0.03540 1.22387 D42 -2.93501 -0.00363 0.00000 -0.04424 -0.04566 -2.98066 D43 -0.87781 -0.00101 0.00000 -0.02282 -0.02316 -0.90097 D44 -1.15195 -0.00289 0.00000 -0.04842 -0.04808 -1.20003 D45 1.83390 -0.00264 0.00000 -0.07072 -0.07124 1.76266 D46 0.51897 0.00086 0.00000 0.02418 0.02576 0.54473 D47 -2.77837 0.00110 0.00000 0.00188 0.00260 -2.77576 D48 -2.98719 0.00067 0.00000 -0.00047 0.00145 -2.98574 D49 -0.00135 0.00092 0.00000 -0.02277 -0.02170 -0.02305 D50 1.40127 -0.00053 0.00000 -0.13409 -0.13108 1.27019 D51 -0.74586 -0.00026 0.00000 -0.13203 -0.13087 -0.87672 D52 -2.76686 -0.00027 0.00000 -0.12360 -0.12293 -2.88979 D53 -0.28340 0.00014 0.00000 -0.13743 -0.13437 -0.41777 D54 -2.43053 0.00041 0.00000 -0.13537 -0.13416 -2.56469 D55 1.83165 0.00040 0.00000 -0.12693 -0.12622 1.70543 D56 -3.08069 0.00008 0.00000 -0.10794 -0.10442 3.09807 D57 1.05536 0.00036 0.00000 -0.10588 -0.10421 0.95115 D58 -0.96564 0.00034 0.00000 -0.09745 -0.09627 -1.06191 D59 1.10059 0.00216 0.00000 -0.01166 -0.01150 1.08908 D60 -1.84996 0.00064 0.00000 -0.04186 -0.04089 -1.89085 D61 -0.65813 0.00087 0.00000 0.02137 0.02028 -0.63786 D62 2.67451 -0.00066 0.00000 -0.00882 -0.00912 2.66539 D63 2.92802 0.00193 0.00000 -0.00054 -0.00160 2.92643 D64 -0.02252 0.00041 0.00000 -0.03073 -0.03099 -0.05351 D65 -0.99083 0.00023 0.00000 -0.08562 -0.08872 -1.07955 D66 -3.08829 0.00092 0.00000 -0.08853 -0.09111 3.10378 D67 0.83261 0.00097 0.00000 -0.11906 -0.12123 0.71138 D68 -1.26484 0.00166 0.00000 -0.12198 -0.12363 -1.38848 D69 -2.73991 -0.00076 0.00000 -0.10649 -0.10838 -2.84829 D70 1.44582 -0.00007 0.00000 -0.10940 -0.11078 1.33504 D71 -0.04352 -0.00001 0.00000 0.04100 0.04159 -0.00194 D72 2.90896 0.00122 0.00000 0.06988 0.06984 2.97880 D73 -3.02787 -0.00053 0.00000 0.06000 0.06101 -2.96686 D74 -0.07538 0.00070 0.00000 0.08888 0.08926 0.01388 D75 -0.35551 0.00012 0.00000 0.17175 0.17296 -0.18255 D76 1.66568 0.00321 0.00000 0.25541 0.25224 1.91793 D77 -2.49529 -0.00118 0.00000 0.14492 0.14503 -2.35027 D78 1.78129 0.00018 0.00000 0.18024 0.18226 1.96356 D79 -2.48070 0.00327 0.00000 0.26390 0.26154 -2.21916 D80 -0.35849 -0.00111 0.00000 0.15341 0.15433 -0.20416 D81 -2.47830 0.00083 0.00000 0.19952 0.20272 -2.27558 D82 -0.45711 0.00393 0.00000 0.28318 0.28200 -0.17511 D83 1.66510 -0.00046 0.00000 0.17269 0.17478 1.83988 Item Value Threshold Converged? Maximum Force 0.017489 0.000450 NO RMS Force 0.002642 0.000300 NO Maximum Displacement 0.449750 0.001800 NO RMS Displacement 0.075634 0.001200 NO Predicted change in Energy=-8.510357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.138915 3.649187 -1.912771 2 6 0 -1.160506 1.787147 -0.442531 3 6 0 0.126493 2.383477 -0.390070 4 1 0 -1.400765 0.723049 -0.392680 5 1 0 1.040733 1.880287 -0.065607 6 6 0 0.154861 3.495219 -1.371642 7 8 0 1.011617 4.256497 -1.791323 8 6 0 -1.966158 2.646818 -1.366229 9 8 0 -3.136874 2.673324 -1.709571 10 6 0 -2.002036 1.971662 1.523266 11 6 0 0.115512 3.683178 1.377539 12 6 0 -2.244069 3.337093 1.342835 13 6 0 -1.151116 4.204415 1.268437 14 1 0 -3.250851 3.705318 1.094441 15 1 0 -1.300165 5.255587 0.974883 16 6 0 -0.801036 1.516414 2.297553 17 6 0 0.325682 2.549451 2.319346 18 1 0 -0.421378 0.547399 1.873931 19 1 0 -1.145937 1.295354 3.345585 20 1 0 0.401671 2.967078 3.365172 21 1 0 1.307275 2.044641 2.112063 22 1 0 0.982903 4.313866 1.118648 23 1 0 -2.828566 1.248509 1.438836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.372607 0.000000 3 C 2.349872 1.419412 0.000000 4 H 3.307797 1.092022 2.256003 0.000000 5 H 3.360340 2.235218 1.092845 2.721597 0.000000 6 C 1.410809 2.347541 1.483327 3.326149 2.257986 7 O 2.237938 3.554582 2.501032 4.501227 2.936889 8 C 1.409887 1.497106 2.324096 2.228980 3.364607 9 O 2.232810 2.509329 3.531949 2.924354 4.558939 10 C 3.919875 2.146293 2.891554 2.364616 3.433848 11 C 3.521489 2.921611 2.194034 3.767643 2.487794 12 C 3.452207 2.600763 3.087378 3.249061 3.859522 13 C 3.229320 2.961534 2.774661 3.865429 3.462000 14 H 3.675153 3.226640 3.918864 3.811598 4.805637 15 H 3.308333 3.749486 3.485321 4.735425 4.237343 16 C 4.731776 2.776792 2.972444 2.868181 3.018119 17 C 4.611429 3.227666 2.721793 3.697493 2.578193 18 H 4.947227 2.729337 2.965981 2.475395 2.770590 19 H 5.761152 3.819933 4.093678 3.790395 4.093886 20 H 5.540339 4.281500 3.810270 4.733487 3.655101 21 H 4.975711 3.561207 2.787423 3.918396 2.200069 22 H 3.759443 3.662757 2.595393 4.567270 2.707048 23 H 4.455496 2.571399 3.655875 2.381003 4.199282 6 7 8 9 10 6 C 0.000000 7 O 1.220536 0.000000 8 C 2.284411 3.411586 0.000000 9 O 3.409579 4.441070 1.220313 0.000000 10 C 3.918408 5.028825 2.967542 3.497345 0.000000 11 C 2.755880 3.342662 3.596617 4.596528 2.726634 12 C 3.626052 4.611696 2.809402 3.248826 1.398405 13 C 3.029612 3.747300 3.167311 3.893071 2.402954 14 H 4.210057 5.176878 2.970817 2.990065 2.179219 15 H 3.274473 3.740911 3.567916 4.153056 3.402574 16 C 4.276961 5.245252 4.007321 4.780337 1.499724 17 C 3.814060 4.503567 4.341138 5.313833 2.527026 18 H 4.422153 5.407862 4.158430 4.973426 2.156379 19 H 5.365045 6.309614 4.969950 5.605107 2.123945 20 H 4.772553 5.350147 5.300503 6.193595 3.187677 21 H 3.945686 4.496237 4.814197 5.894963 3.362075 22 H 2.749069 2.910678 4.201264 5.259541 3.815691 23 H 4.674112 5.850549 3.250754 3.469527 1.101467 11 12 13 14 15 11 C 0.000000 12 C 2.385078 0.000000 13 C 1.374023 1.397257 0.000000 14 H 3.378318 1.100409 2.165239 0.000000 15 H 2.153774 2.169553 1.101523 2.494555 0.000000 16 C 2.526133 2.511713 2.899480 3.498625 3.997499 17 C 1.488795 2.859646 2.454435 3.953229 3.431346 18 H 3.219901 3.374412 3.777950 4.311146 4.873149 19 H 3.341580 3.063592 3.574521 3.912319 4.618166 20 H 2.131987 3.350627 2.887638 4.363730 3.721156 21 H 2.155140 3.856707 3.379352 4.956805 4.289767 22 H 1.103250 3.379008 2.142068 4.277335 2.473845 23 H 3.820859 2.170953 3.402977 2.516514 4.313691 16 17 18 19 20 16 C 0.000000 17 C 1.528768 0.000000 18 H 1.123648 2.182820 0.000000 19 H 1.125253 2.188969 1.802827 0.000000 20 H 2.165812 1.128689 2.959063 2.278187 0.000000 21 H 2.181376 1.123086 2.299278 2.846270 1.800359 22 H 3.521078 2.233109 4.090077 4.313075 2.683009 23 H 2.218118 3.523781 2.544684 2.543448 4.135056 21 22 23 21 H 0.000000 22 H 2.498294 0.000000 23 H 4.265236 4.901656 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 2.159572 0.036058 0.218160 2 6 0 0.267123 0.671804 -1.063919 3 6 0 0.290952 -0.744545 -0.973819 4 1 0 -0.037884 1.276678 -1.920431 5 1 0 -0.205654 -1.427910 -1.667149 6 6 0 1.520047 -1.134735 -0.240787 7 8 0 2.067537 -2.191903 0.028209 8 6 0 1.426387 1.147751 -0.244829 9 8 0 1.835108 2.242377 0.107172 10 6 0 -1.532139 1.317777 -0.088240 11 6 0 -1.082728 -1.266730 0.655325 12 6 0 -0.995169 1.059003 1.176765 13 6 0 -0.768095 -0.269220 1.546345 14 1 0 -0.600813 1.874394 1.801682 15 1 0 -0.207716 -0.497507 2.466786 16 6 0 -2.467916 0.333264 -0.724030 17 6 0 -2.293444 -1.089575 -0.192787 18 1 0 -2.329145 0.343363 -1.839031 19 1 0 -3.514890 0.695806 -0.527551 20 1 0 -3.200784 -1.349076 0.426351 21 1 0 -2.281366 -1.815603 -1.049561 22 1 0 -0.724355 -2.292760 0.845040 23 1 0 -1.585238 2.351586 -0.464601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601142 0.8557757 0.6488256 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 468.5001647254 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) = -0.467191068254E-01 A.U. after 15 cycles Convg = 0.8409D-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 -0.000928715 -0.001987608 -0.000643894 2 6 0.010838664 0.005474493 -0.005869237 3 6 -0.008451310 -0.006831708 0.000618168 4 1 0.001996209 -0.001382091 0.003434936 5 1 -0.000350203 0.001571068 -0.000715259 6 6 -0.004183904 -0.001219512 0.003317968 7 8 -0.000334669 0.000266318 0.000356805 8 6 0.000492149 0.003002613 0.002239443 9 8 0.000245317 -0.001338665 -0.001499247 10 6 0.004039225 0.007586405 0.000236853 11 6 0.017355451 -0.006938358 0.005584881 12 6 -0.001353786 -0.005113365 0.002523868 13 6 -0.018208967 0.011001079 -0.004022425 14 1 -0.000844927 -0.000800809 0.000698325 15 1 -0.001085593 0.000033010 -0.001212794 16 6 -0.003811108 0.003890593 -0.006875647 17 6 0.001811632 -0.007656474 0.003685218 18 1 -0.000607949 0.000982434 -0.000278753 19 1 0.001706145 0.001197482 -0.000035304 20 1 0.000163097 0.001126915 -0.002150077 21 1 -0.000681699 0.000047881 -0.000046663 22 1 0.001880680 -0.002862427 0.001003334 23 1 0.000314260 -0.000049273 -0.000350498 ------------------------------------------------------------------- Cartesian Forces: Max 0.018208967 RMS 0.004685302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020809397 RMS 0.002416113 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06075 -0.00285 0.00290 0.00661 0.00751 Eigenvalues --- 0.01013 0.01149 0.01425 0.01770 0.01925 Eigenvalues --- 0.02035 0.02099 0.02223 0.02478 0.02648 Eigenvalues --- 0.02798 0.03061 0.03409 0.03515 0.03770 Eigenvalues --- 0.03792 0.04062 0.04352 0.04452 0.04761 Eigenvalues --- 0.05397 0.05957 0.06678 0.07418 0.07693 Eigenvalues --- 0.08507 0.08909 0.09897 0.10765 0.11504 Eigenvalues --- 0.12215 0.13366 0.15309 0.15365 0.20454 Eigenvalues --- 0.24931 0.25699 0.25982 0.28471 0.28747 Eigenvalues --- 0.29968 0.31215 0.32296 0.32685 0.33500 Eigenvalues --- 0.33710 0.35222 0.35840 0.36387 0.37009 Eigenvalues --- 0.39630 0.41432 0.45551 0.48206 0.50322 Eigenvalues --- 0.79862 1.10796 1.11555 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.61372 0.54640 -0.15433 0.14540 -0.13156 D47 D61 D6 D67 D68 1 -0.12493 0.12154 0.11906 -0.11602 -0.11524 RFO step: Lambda0=6.616477271D-06 Lambda=-8.84205234D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.10439842 RMS(Int)= 0.00436342 Iteration 2 RMS(Cart)= 0.00598128 RMS(Int)= 0.00132533 Iteration 3 RMS(Cart)= 0.00001421 RMS(Int)= 0.00132528 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66604 -0.00071 0.00000 0.00781 0.00836 2.67440 R2 2.66430 -0.00356 0.00000 -0.01460 -0.01402 2.65028 R3 2.68230 -0.01072 0.00000 -0.04116 -0.04294 2.63936 R4 2.06362 0.00106 0.00000 0.00581 0.00581 2.06943 R5 2.82912 -0.00061 0.00000 0.00000 -0.00017 2.82895 R6 4.05591 0.00005 0.00000 -0.12983 -0.12929 3.92662 R7 2.06518 -0.00123 0.00000 -0.00460 -0.00460 2.06058 R8 2.80308 -0.00178 0.00000 -0.00403 -0.00426 2.79882 R9 4.14612 -0.00044 0.00000 0.10990 0.10867 4.25479 R10 2.30648 -0.00019 0.00000 -0.00011 -0.00011 2.30637 R11 2.30606 0.00016 0.00000 0.00075 0.00075 2.30681 R12 2.64260 -0.00411 0.00000 -0.02955 -0.02850 2.61410 R13 2.83407 -0.00465 0.00000 -0.04233 -0.04217 2.79190 R14 2.08147 -0.00018 0.00000 0.00434 0.00434 2.08581 R15 2.59653 0.02081 0.00000 0.08592 0.08590 2.68243 R16 2.81341 -0.00056 0.00000 -0.00792 -0.00803 2.80539 R17 2.08484 -0.00039 0.00000 -0.00503 -0.00503 2.07981 R18 2.64043 0.00013 0.00000 0.00150 0.00260 2.64303 R19 2.07947 0.00035 0.00000 0.00176 0.00176 2.08123 R20 2.08158 0.00050 0.00000 -0.00500 -0.00500 2.07658 R21 2.88895 -0.00452 0.00000 -0.01473 -0.01467 2.87428 R22 2.12339 -0.00095 0.00000 -0.00352 -0.00352 2.11987 R23 2.12642 -0.00079 0.00000 0.00531 0.00531 2.13173 R24 2.13291 -0.00156 0.00000 -0.00268 -0.00268 2.13024 R25 2.12233 -0.00061 0.00000 0.00341 0.00341 2.12574 A1 1.88788 -0.00239 0.00000 -0.00656 -0.00687 1.88101 A2 2.22331 -0.00244 0.00000 -0.03187 -0.03199 2.19132 A3 1.84367 0.00259 0.00000 0.02211 0.02201 1.86568 A4 1.86037 0.00013 0.00000 0.01907 0.01568 1.87604 A5 2.05930 0.00028 0.00000 0.03626 0.03571 2.09501 A6 1.52648 0.00081 0.00000 -0.00534 -0.00283 1.52365 A7 1.88046 -0.00225 0.00000 -0.06639 -0.06438 1.81608 A8 2.18469 0.00030 0.00000 0.02938 0.03047 2.21516 A9 1.88364 -0.00103 0.00000 -0.00754 -0.00830 1.87534 A10 1.84846 0.00246 0.00000 0.01688 0.01162 1.86009 A11 2.12418 0.00086 0.00000 -0.01660 -0.01681 2.10737 A12 1.60855 -0.00219 0.00000 -0.03203 -0.03055 1.57801 A13 1.66015 -0.00025 0.00000 0.00433 0.00770 1.66785 A14 1.89449 0.00147 0.00000 0.00815 0.00705 1.90154 A15 2.03059 -0.00089 0.00000 -0.01176 -0.01130 2.01929 A16 2.35808 -0.00059 0.00000 0.00347 0.00385 2.36193 A17 1.90887 -0.00060 0.00000 -0.00712 -0.00813 1.90074 A18 2.02460 0.00046 0.00000 0.01256 0.01286 2.03746 A19 2.34947 0.00016 0.00000 -0.00478 -0.00450 2.34497 A20 1.60443 0.00340 0.00000 0.10316 0.10286 1.70729 A21 1.70397 -0.00367 0.00000 -0.01704 -0.01985 1.68412 A22 1.73916 0.00032 0.00000 -0.05859 -0.05868 1.68048 A23 2.09626 0.00289 0.00000 0.01790 0.01630 2.11256 A24 2.09588 -0.00196 0.00000 0.00523 0.00687 2.10275 A25 2.02774 -0.00094 0.00000 -0.03365 -0.03427 1.99346 A26 1.73692 -0.00109 0.00000 -0.02038 -0.02048 1.71644 A27 1.62867 -0.00156 0.00000 -0.05996 -0.06140 1.56727 A28 1.71697 0.00055 0.00000 0.02310 0.02437 1.74134 A29 2.05923 0.00104 0.00000 0.04172 0.03987 2.09910 A30 2.08205 0.00105 0.00000 0.01473 0.01487 2.09692 A31 2.06324 -0.00125 0.00000 -0.03329 -0.03302 2.03023 A32 2.06870 0.00004 0.00000 -0.00949 -0.00931 2.05939 A33 2.11088 -0.00123 0.00000 -0.00824 -0.00834 2.10254 A34 2.08970 0.00117 0.00000 0.01682 0.01680 2.10650 A35 2.07301 -0.00469 0.00000 -0.02402 -0.02493 2.04808 A36 2.10355 0.00347 0.00000 0.00230 0.00275 2.10630 A37 2.09521 0.00115 0.00000 0.02123 0.02168 2.11689 A38 1.97409 0.00511 0.00000 0.02250 0.01944 1.99353 A39 1.91529 -0.00175 0.00000 -0.00102 0.00017 1.91546 A40 1.87029 -0.00072 0.00000 0.00974 0.01038 1.88067 A41 1.91675 -0.00166 0.00000 0.00814 0.00757 1.92432 A42 1.92343 -0.00231 0.00000 -0.04284 -0.04066 1.88277 A43 1.86009 0.00114 0.00000 0.00212 0.00159 1.86168 A44 1.98396 -0.00359 0.00000 -0.01454 -0.01714 1.96683 A45 1.89009 0.00001 0.00000 -0.02205 -0.02088 1.86921 A46 1.88900 0.00181 0.00000 0.03020 0.03162 1.92061 A47 1.91537 0.00140 0.00000 -0.00272 -0.00164 1.91373 A48 1.85302 -0.00041 0.00000 -0.01326 -0.01420 1.83882 A49 3.89933 -0.00218 0.00000 -0.01726 -0.01878 3.88056 A50 2.16772 -0.00026 0.00000 0.01650 0.01574 2.18346 D1 -0.04787 0.00039 0.00000 0.03306 0.03433 -0.01354 D2 3.08775 -0.00020 0.00000 0.01208 0.01394 3.10169 D3 -0.01737 -0.00005 0.00000 0.01487 0.01323 -0.00414 D4 3.10390 0.00078 0.00000 0.04163 0.03940 -3.13988 D5 -0.25829 0.00105 0.00000 0.13131 0.13047 -0.12782 D6 2.44089 0.00152 0.00000 0.13723 0.13680 2.57769 D7 -2.08063 0.00182 0.00000 0.14586 0.14681 -1.93382 D8 -2.80319 -0.00013 0.00000 0.06939 0.06917 -2.73402 D9 -0.10401 0.00033 0.00000 0.07531 0.07550 -0.02851 D10 1.65767 0.00064 0.00000 0.08394 0.08551 1.74317 D11 1.48282 0.00119 0.00000 0.12615 0.12536 1.60818 D12 -2.10118 0.00165 0.00000 0.13207 0.13169 -1.96949 D13 -0.33951 0.00196 0.00000 0.14070 0.14169 -0.19781 D14 0.07760 -0.00002 0.00000 -0.05677 -0.05649 0.02111 D15 -3.03834 -0.00107 0.00000 -0.09084 -0.08945 -3.12779 D16 -2.53390 0.00014 0.00000 -0.08462 -0.08655 -2.62045 D17 0.63335 -0.00091 0.00000 -0.11870 -0.11951 0.51384 D18 2.06085 0.00035 0.00000 -0.05416 -0.05764 2.00321 D19 -1.05509 -0.00070 0.00000 -0.08823 -0.09060 -1.14568 D20 1.29794 0.00273 0.00000 -0.10038 -0.10069 1.19725 D21 -0.80908 -0.00037 0.00000 -0.13468 -0.13429 -0.94337 D22 -2.87404 0.00151 0.00000 -0.08077 -0.08226 -2.95630 D23 -2.74447 0.00045 0.00000 -0.13255 -0.13284 -2.87731 D24 1.43170 -0.00265 0.00000 -0.16684 -0.16644 1.26525 D25 -0.63327 -0.00077 0.00000 -0.11294 -0.11441 -0.74768 D26 -0.67412 0.00074 0.00000 -0.10426 -0.10332 -0.77743 D27 -2.78113 -0.00236 0.00000 -0.13856 -0.13692 -2.91805 D28 1.43709 -0.00048 0.00000 -0.08465 -0.08488 1.35220 D29 0.09809 -0.00040 0.00000 -0.07031 -0.07103 0.02706 D30 -3.03593 0.00035 0.00000 -0.04360 -0.04482 -3.08074 D31 2.81575 -0.00010 0.00000 -0.05069 -0.05090 2.76485 D32 -0.31826 0.00065 0.00000 -0.02399 -0.02469 -0.34295 D33 -1.79657 -0.00273 0.00000 -0.08845 -0.08458 -1.88115 D34 1.35260 -0.00198 0.00000 -0.06175 -0.05837 1.29423 D35 -0.70113 -0.00043 0.00000 -0.11174 -0.11135 -0.81248 D36 1.37753 0.00011 0.00000 -0.08561 -0.08524 1.29229 D37 -2.82597 -0.00139 0.00000 -0.12824 -0.12808 -2.95405 D38 -2.92823 -0.00056 0.00000 -0.13534 -0.13518 -3.06341 D39 -0.84958 -0.00001 0.00000 -0.10921 -0.10907 -0.95864 D40 1.23011 -0.00151 0.00000 -0.15184 -0.15191 1.07820 D41 1.22387 -0.00111 0.00000 -0.11488 -0.11511 1.10876 D42 -2.98066 -0.00056 0.00000 -0.08875 -0.08900 -3.06966 D43 -0.90097 -0.00207 0.00000 -0.13138 -0.13184 -1.03282 D44 -1.20003 0.00144 0.00000 -0.00418 -0.00431 -1.20434 D45 1.76266 0.00142 0.00000 -0.00823 -0.00784 1.75483 D46 0.54473 -0.00041 0.00000 0.03976 0.03932 0.58405 D47 -2.77576 -0.00044 0.00000 0.03571 0.03579 -2.73997 D48 -2.98574 -0.00065 0.00000 0.00141 0.00001 -2.98573 D49 -0.02305 -0.00068 0.00000 -0.00263 -0.00352 -0.02656 D50 1.27019 0.00101 0.00000 -0.00663 -0.00941 1.26078 D51 -0.87672 0.00086 0.00000 -0.03229 -0.03352 -0.91024 D52 -2.88979 0.00081 0.00000 -0.03956 -0.04118 -2.93097 D53 -0.41777 -0.00137 0.00000 -0.12112 -0.12260 -0.54038 D54 -2.56469 -0.00152 0.00000 -0.14678 -0.14672 -2.71141 D55 1.70543 -0.00157 0.00000 -0.15405 -0.15438 1.55106 D56 3.09807 -0.00087 0.00000 -0.09205 -0.09364 3.00443 D57 0.95115 -0.00102 0.00000 -0.11771 -0.11775 0.83340 D58 -1.06191 -0.00107 0.00000 -0.12498 -0.12541 -1.18732 D59 1.08908 -0.00096 0.00000 -0.02156 -0.02331 1.06577 D60 -1.89085 -0.00053 0.00000 -0.02002 -0.02182 -1.91268 D61 -0.63786 0.00120 0.00000 0.04895 0.05126 -0.58660 D62 2.66539 0.00164 0.00000 0.05049 0.05274 2.71813 D63 2.92643 -0.00065 0.00000 -0.00199 -0.00237 2.92406 D64 -0.05351 -0.00022 0.00000 -0.00045 -0.00088 -0.05440 D65 -1.07955 0.00011 0.00000 -0.07784 -0.07378 -1.15333 D66 3.10378 0.00011 0.00000 -0.09130 -0.08838 3.01540 D67 0.71138 -0.00182 0.00000 -0.12720 -0.12716 0.58422 D68 -1.38848 -0.00183 0.00000 -0.14066 -0.14176 -1.53023 D69 -2.84829 0.00056 0.00000 -0.06528 -0.06457 -2.91286 D70 1.33504 0.00056 0.00000 -0.07874 -0.07917 1.25587 D71 -0.00194 -0.00065 0.00000 -0.00903 -0.00883 -0.01077 D72 2.97880 -0.00085 0.00000 -0.01234 -0.01216 2.96664 D73 -2.96686 -0.00037 0.00000 -0.00245 -0.00265 -2.96950 D74 0.01388 -0.00057 0.00000 -0.00575 -0.00597 0.00790 D75 -0.18255 0.00012 0.00000 0.14721 0.14655 -0.03599 D76 1.91793 -0.00090 0.00000 0.13121 0.13098 2.04891 D77 -2.35027 0.00038 0.00000 0.13071 0.13081 -2.21945 D78 1.96356 0.00022 0.00000 0.16782 0.16674 2.13030 D79 -2.21916 -0.00079 0.00000 0.15182 0.15117 -2.06799 D80 -0.20416 0.00048 0.00000 0.15133 0.15100 -0.05316 D81 -2.27558 -0.00076 0.00000 0.14985 0.14933 -2.12625 D82 -0.17511 -0.00177 0.00000 0.13385 0.13376 -0.04135 D83 1.83988 -0.00050 0.00000 0.13336 0.13360 1.97348 Item Value Threshold Converged? Maximum Force 0.020809 0.000450 NO RMS Force 0.002416 0.000300 NO Maximum Displacement 0.536683 0.001800 NO RMS Displacement 0.104202 0.001200 NO Predicted change in Energy=-8.298386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.237278 3.573271 -1.910481 2 6 0 -1.097224 1.757022 -0.410466 3 6 0 0.138203 2.408235 -0.391082 4 1 0 -1.254262 0.684603 -0.253975 5 1 0 1.100834 1.978525 -0.112354 6 6 0 0.061051 3.535593 -1.348517 7 8 0 0.841034 4.378700 -1.761272 8 6 0 -1.971684 2.511205 -1.363136 9 8 0 -3.125970 2.389323 -1.741166 10 6 0 -1.990934 2.058075 1.441082 11 6 0 0.158055 3.693113 1.457735 12 6 0 -2.228978 3.415081 1.316779 13 6 0 -1.127830 4.277431 1.316341 14 1 0 -3.232074 3.784029 1.051016 15 1 0 -1.235538 5.340453 1.059598 16 6 0 -0.865219 1.553411 2.253992 17 6 0 0.340779 2.479431 2.292879 18 1 0 -0.562123 0.535995 1.891496 19 1 0 -1.235838 1.422964 3.311421 20 1 0 0.526032 2.828410 3.348643 21 1 0 1.265314 1.908888 2.001167 22 1 0 1.061236 4.290316 1.260476 23 1 0 -2.809212 1.330895 1.299937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359750 0.000000 3 C 2.357506 1.396687 0.000000 4 H 3.329971 1.095095 2.220059 0.000000 5 H 3.353095 2.229214 1.090412 2.690868 0.000000 6 C 1.415233 2.320529 1.481071 3.325089 2.243592 7 O 2.233911 3.529124 2.500825 4.506503 2.923571 8 C 1.402470 1.497014 2.325320 2.254198 3.359847 9 O 2.235521 2.507264 3.532408 2.936171 4.548368 10 C 3.754569 2.077879 2.830664 2.302678 3.461000 11 C 3.647766 2.968897 2.251539 3.738411 2.508749 12 C 3.379896 2.648282 3.087729 3.297400 3.897918 13 C 3.304572 3.055365 2.830552 3.923046 3.506149 14 H 3.576883 3.286681 3.915511 3.901433 4.836049 15 H 3.456053 3.875719 3.548174 4.837640 4.258482 16 C 4.643393 2.682279 2.955333 2.682550 3.105750 17 C 4.621146 3.146077 2.692536 3.500289 2.571719 18 H 4.912831 2.660126 3.034122 2.259244 2.976867 19 H 5.647307 3.739418 4.070291 3.641093 4.182215 20 H 5.596648 4.232462 3.783187 4.554581 3.609876 21 H 4.932964 3.379442 2.691205 3.596220 2.121055 22 H 3.981493 3.724053 2.668681 4.544915 2.688978 23 H 4.219717 2.457227 3.564752 2.291332 4.207428 6 7 8 9 10 6 C 0.000000 7 O 1.220479 0.000000 8 C 2.276312 3.399622 0.000000 9 O 3.409576 4.437920 1.220712 0.000000 10 C 3.765045 4.864197 2.840658 3.394810 0.000000 11 C 2.812343 3.361324 3.726930 4.766303 2.700329 12 C 3.516043 4.452856 2.839918 3.347805 1.383323 13 C 3.010851 3.654912 3.318319 4.111673 2.384544 14 H 4.082175 4.985259 3.006127 3.122938 2.161365 15 H 3.276840 3.632414 3.796867 4.486332 3.389714 16 C 4.214865 5.197682 3.901954 4.665943 1.477410 17 C 3.801775 4.504844 4.326077 5.319773 2.517932 18 H 4.459105 5.484337 4.059673 4.817091 2.135673 19 H 5.278270 6.227519 4.855638 5.480427 2.114640 20 H 4.772801 5.349193 5.342291 6.279814 3.250742 21 H 3.913668 4.520613 4.707385 5.789581 3.307431 22 H 2.894273 3.031050 4.387160 5.491476 3.785665 23 H 4.484797 5.655476 3.030931 3.235570 1.103762 11 12 13 14 15 11 C 0.000000 12 C 2.407300 0.000000 13 C 1.419478 1.398633 0.000000 14 H 3.415649 1.101342 2.177541 0.000000 15 H 2.194161 2.181770 1.098878 2.531538 0.000000 16 C 2.501887 2.490787 2.892825 3.467680 3.988157 17 C 1.484547 2.903767 2.518580 4.001185 3.491591 18 H 3.267139 3.376069 3.827423 4.287746 4.922231 19 H 3.245407 2.988889 3.484249 3.830015 4.518565 20 H 2.111552 3.473145 2.994190 4.507289 3.827952 21 H 2.169055 3.866145 3.436003 4.964417 4.349305 22 H 1.100590 3.405101 2.189816 4.328130 2.533439 23 H 3.796003 2.163512 3.392549 2.501727 4.314019 16 17 18 19 20 16 C 0.000000 17 C 1.521005 0.000000 18 H 1.121787 2.180202 0.000000 19 H 1.128065 2.153896 1.804658 0.000000 20 H 2.181620 1.127273 2.926180 2.254074 0.000000 21 H 2.174731 1.124891 2.288316 2.865073 1.791019 22 H 3.491267 2.205497 4.138647 4.207687 2.604622 23 H 2.176888 3.496786 2.455853 2.555396 4.190895 21 22 23 21 H 0.000000 22 H 2.502293 0.000000 23 H 4.174633 4.872380 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 2.146271 -0.049667 0.226197 2 6 0 0.292279 0.681953 -1.037080 3 6 0 0.257568 -0.714177 -1.018415 4 1 0 -0.065599 1.316934 -1.854366 5 1 0 -0.222229 -1.367264 -1.747985 6 6 0 1.432711 -1.177337 -0.245052 7 8 0 1.913793 -2.263274 0.035788 8 6 0 1.482977 1.098376 -0.230928 9 8 0 1.966780 2.174072 0.083635 10 6 0 -1.329389 1.361780 0.069992 11 6 0 -1.267581 -1.298093 0.531550 12 6 0 -0.893983 0.947016 1.315774 13 6 0 -0.848449 -0.427329 1.571270 14 1 0 -0.434532 1.664158 2.014033 15 1 0 -0.362566 -0.824311 2.473410 16 6 0 -2.363164 0.605609 -0.666388 17 6 0 -2.355350 -0.890582 -0.392881 18 1 0 -2.263114 0.799801 -1.766700 19 1 0 -3.370201 1.008906 -0.356939 20 1 0 -3.328725 -1.201382 0.083236 21 1 0 -2.306858 -1.452738 -1.366025 22 1 0 -1.062445 -2.377343 0.598158 23 1 0 -1.244194 2.420902 -0.228828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490616 0.8633535 0.6579353 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 469.0379688591 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) = -0.475404057298E-01 A.U. after 16 cycles Convg = 0.3819D-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 0.001249165 0.001227358 0.000247026 2 6 -0.007721357 -0.008197393 -0.001773457 3 6 0.008971739 0.010683963 0.000406062 4 1 0.000241939 -0.001510638 -0.002282409 5 1 0.000452638 0.000407421 0.000795291 6 6 -0.000016057 0.001839366 -0.003424185 7 8 0.000152000 0.000823125 0.000882816 8 6 -0.001406354 -0.001807644 0.000501225 9 8 0.000530416 -0.000124803 -0.000200881 10 6 -0.009286043 -0.012449579 -0.001935414 11 6 -0.023908046 0.010247371 -0.006907156 12 6 0.000981669 0.015898925 -0.001909676 13 6 0.027380345 -0.014996137 0.002688874 14 1 0.000211735 0.000994507 0.000658091 15 1 0.000280139 -0.000747752 -0.000130541 16 6 0.007768615 -0.003711228 0.012161534 17 6 0.000636069 0.000144045 0.001613151 18 1 0.001085660 -0.000727260 0.000285304 19 1 -0.000702862 -0.001225967 -0.000590093 20 1 -0.001485239 -0.000687940 0.000512258 21 1 -0.000770961 0.002181600 -0.000868372 22 1 -0.000908249 0.000416132 -0.001482559 23 1 -0.003736961 0.001322527 0.000753113 ------------------------------------------------------------------- Cartesian Forces: Max 0.027380345 RMS 0.006401054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027264829 RMS 0.003225959 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 --- -0.06085 -0.00796 0.00353 0.00671 0.00952 Eigenvalues --- 0.01029 0.01259 0.01436 0.01779 0.01932 Eigenvalues --- 0.02048 0.02221 0.02312 0.02480 0.02639 Eigenvalues --- 0.02903 0.03087 0.03408 0.03504 0.03782 Eigenvalues --- 0.03821 0.04074 0.04331 0.04490 0.04774 Eigenvalues --- 0.05366 0.05996 0.06732 0.07421 0.07725 Eigenvalues --- 0.08582 0.08921 0.09874 0.10803 0.11565 Eigenvalues --- 0.12259 0.13362 0.15334 0.15483 0.20507 Eigenvalues --- 0.24983 0.25760 0.26006 0.28511 0.28833 Eigenvalues --- 0.30685 0.31351 0.32299 0.32795 0.33502 Eigenvalues --- 0.33819 0.35372 0.35860 0.36412 0.37140 Eigenvalues --- 0.40013 0.41493 0.45914 0.48254 0.50306 Eigenvalues --- 0.79964 1.10797 1.11556 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.61582 0.54623 -0.15434 0.14830 -0.13228 D47 D61 D6 D67 D68 1 -0.12380 0.12329 0.11884 -0.11859 -0.11663 RFO step: Lambda0=7.205078008D-06 Lambda=-1.50846945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.07832509 RMS(Int)= 0.00219120 Iteration 2 RMS(Cart)= 0.00331461 RMS(Int)= 0.00058016 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00058016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67440 0.00022 0.00000 -0.00671 -0.00653 2.66787 R2 2.65028 0.00302 0.00000 0.00800 0.00816 2.65844 R3 2.63936 0.01112 0.00000 0.02880 0.02797 2.66732 R4 2.06943 0.00112 0.00000 0.00092 0.00092 2.07035 R5 2.82895 -0.00018 0.00000 -0.01328 -0.01335 2.81559 R6 3.92662 0.00577 0.00000 0.19315 0.19327 4.11989 R7 2.06058 0.00044 0.00000 -0.00143 -0.00143 2.05915 R8 2.79882 0.00228 0.00000 0.00950 0.00946 2.80828 R9 4.25479 -0.00265 0.00000 -0.13865 -0.13919 4.11560 R10 2.30637 0.00037 0.00000 0.00092 0.00092 2.30729 R11 2.30681 -0.00043 0.00000 -0.00020 -0.00020 2.30661 R12 2.61410 0.01153 0.00000 0.03781 0.03784 2.65194 R13 2.79190 0.01157 0.00000 0.02789 0.02811 2.82001 R14 2.08581 0.00180 0.00000 -0.00036 -0.00036 2.08545 R15 2.68243 -0.02726 0.00000 -0.07997 -0.08042 2.60201 R16 2.80539 0.00401 0.00000 0.01633 0.01699 2.82238 R17 2.07981 -0.00025 0.00000 0.00234 0.00234 2.08215 R18 2.64303 -0.00047 0.00000 -0.00255 -0.00299 2.64004 R19 2.08123 -0.00002 0.00000 -0.00183 -0.00183 2.07940 R20 2.07658 -0.00072 0.00000 0.00629 0.00629 2.08287 R21 2.87428 0.00212 0.00000 -0.00144 -0.00034 2.87395 R22 2.11987 0.00086 0.00000 -0.00043 -0.00043 2.11944 R23 2.13173 -0.00018 0.00000 -0.00346 -0.00346 2.12827 R24 2.13024 0.00002 0.00000 -0.00435 -0.00435 2.12589 R25 2.12574 -0.00151 0.00000 -0.00576 -0.00576 2.11998 A1 1.88101 0.00236 0.00000 0.00412 0.00413 1.88514 A2 2.19132 0.00202 0.00000 -0.00665 -0.00721 2.18411 A3 1.86568 -0.00196 0.00000 0.00289 0.00311 1.86879 A4 1.87604 -0.00241 0.00000 -0.02835 -0.03040 1.84564 A5 2.09501 -0.00026 0.00000 0.01146 0.01177 2.10679 A6 1.52365 0.00127 0.00000 0.04534 0.04651 1.57016 A7 1.81608 0.00176 0.00000 -0.03630 -0.03609 1.77999 A8 2.21516 -0.00014 0.00000 0.00073 0.00059 2.21575 A9 1.87534 -0.00005 0.00000 -0.01021 -0.01003 1.86530 A10 1.86009 0.00019 0.00000 0.03759 0.03564 1.89573 A11 2.10737 0.00026 0.00000 0.00464 0.00466 2.11203 A12 1.57801 0.00017 0.00000 -0.03711 -0.03652 1.54149 A13 1.66785 -0.00057 0.00000 0.01629 0.01752 1.68537 A14 1.90154 -0.00093 0.00000 0.00278 0.00257 1.90411 A15 2.01929 0.00083 0.00000 0.00452 0.00461 2.02390 A16 2.36193 0.00011 0.00000 -0.00699 -0.00692 2.35502 A17 1.90074 0.00058 0.00000 0.00082 0.00055 1.90129 A18 2.03746 -0.00037 0.00000 -0.00627 -0.00619 2.03127 A19 2.34497 -0.00020 0.00000 0.00533 0.00539 2.35035 A20 1.70729 -0.00415 0.00000 -0.02357 -0.02325 1.68404 A21 1.68412 0.00403 0.00000 0.00169 0.00008 1.68420 A22 1.68048 0.00096 0.00000 0.03267 0.03282 1.71330 A23 2.11256 -0.00460 0.00000 -0.02516 -0.02541 2.08715 A24 2.10275 0.00246 0.00000 -0.00632 -0.00653 2.09623 A25 1.99346 0.00194 0.00000 0.02821 0.02868 2.02214 A26 1.71644 0.00058 0.00000 -0.00590 -0.00640 1.71004 A27 1.56727 0.00325 0.00000 0.05845 0.05778 1.62505 A28 1.74134 -0.00210 0.00000 -0.04301 -0.04215 1.69919 A29 2.09910 0.00070 0.00000 0.00410 0.00366 2.10276 A30 2.09692 -0.00162 0.00000 0.00688 0.00617 2.10308 A31 2.03023 0.00038 0.00000 -0.01410 -0.01292 2.01731 A32 2.05939 -0.00272 0.00000 -0.00973 -0.00926 2.05013 A33 2.10254 0.00237 0.00000 0.00739 0.00715 2.10970 A34 2.10650 0.00032 0.00000 0.00188 0.00157 2.10807 A35 2.04808 0.00762 0.00000 0.02475 0.02478 2.07286 A36 2.10630 -0.00396 0.00000 0.00311 0.00312 2.10942 A37 2.11689 -0.00354 0.00000 -0.02671 -0.02685 2.09004 A38 1.99353 -0.00515 0.00000 -0.00764 -0.00838 1.98514 A39 1.91546 0.00177 0.00000 0.00947 0.00960 1.92506 A40 1.88067 0.00149 0.00000 -0.01342 -0.01304 1.86763 A41 1.92432 0.00154 0.00000 -0.00402 -0.00363 1.92069 A42 1.88277 0.00172 0.00000 0.01517 0.01519 1.89796 A43 1.86168 -0.00114 0.00000 0.00082 0.00072 1.86240 A44 1.96683 0.00328 0.00000 0.00707 0.00685 1.97368 A45 1.86921 -0.00064 0.00000 0.00155 0.00152 1.87074 A46 1.92061 -0.00157 0.00000 -0.01000 -0.00992 1.91069 A47 1.91373 -0.00009 0.00000 0.01730 0.01738 1.93111 A48 1.83882 0.00081 0.00000 0.01943 0.01933 1.85815 A49 3.88056 0.00319 0.00000 0.02437 0.02423 3.90479 A50 2.18346 -0.00031 0.00000 -0.02743 -0.02731 2.15614 D1 -0.01354 0.00007 0.00000 0.00523 0.00566 -0.00788 D2 3.10169 0.00049 0.00000 0.01488 0.01556 3.11725 D3 -0.00414 -0.00021 0.00000 0.00229 0.00200 -0.00213 D4 -3.13988 -0.00055 0.00000 0.01828 0.01769 -3.12219 D5 -0.12782 -0.00111 0.00000 0.04194 0.04190 -0.08592 D6 2.57769 -0.00085 0.00000 0.03098 0.03131 2.60899 D7 -1.93382 -0.00143 0.00000 0.05966 0.06070 -1.87312 D8 -2.73402 -0.00041 0.00000 0.02338 0.02313 -2.71089 D9 -0.02851 -0.00016 0.00000 0.01243 0.01253 -0.01598 D10 1.74317 -0.00074 0.00000 0.04111 0.04192 1.78509 D11 1.60818 -0.00045 0.00000 0.07616 0.07567 1.68386 D12 -1.96949 -0.00019 0.00000 0.06521 0.06508 -1.90441 D13 -0.19781 -0.00077 0.00000 0.09388 0.09447 -0.10334 D14 0.02111 0.00020 0.00000 -0.00946 -0.00937 0.01174 D15 -3.12779 0.00063 0.00000 -0.02950 -0.02919 3.12620 D16 -2.62045 -0.00003 0.00000 -0.02033 -0.02033 -2.64078 D17 0.51384 0.00039 0.00000 -0.04037 -0.04016 0.47368 D18 2.00321 -0.00252 0.00000 -0.05607 -0.05729 1.94593 D19 -1.14568 -0.00210 0.00000 -0.07611 -0.07711 -1.22279 D20 1.19725 -0.00504 0.00000 -0.10661 -0.10483 1.09241 D21 -0.94337 -0.00032 0.00000 -0.07574 -0.07375 -1.01713 D22 -2.95630 -0.00318 0.00000 -0.11067 -0.10942 -3.06572 D23 -2.87731 -0.00287 0.00000 -0.10243 -0.10185 -2.97916 D24 1.26525 0.00186 0.00000 -0.07156 -0.07077 1.19448 D25 -0.74768 -0.00100 0.00000 -0.10650 -0.10644 -0.85411 D26 -0.77743 -0.00265 0.00000 -0.08200 -0.08181 -0.85924 D27 -2.91805 0.00208 0.00000 -0.05113 -0.05073 -2.96878 D28 1.35220 -0.00078 0.00000 -0.08607 -0.08640 1.26581 D29 0.02706 0.00004 0.00000 -0.01154 -0.01181 0.01525 D30 -3.08074 -0.00052 0.00000 -0.02423 -0.02468 -3.10543 D31 2.76485 0.00016 0.00000 -0.02253 -0.02255 2.74231 D32 -0.34295 -0.00039 0.00000 -0.03522 -0.03542 -0.37837 D33 -1.88115 0.00005 0.00000 -0.05556 -0.05417 -1.93532 D34 1.29423 -0.00050 0.00000 -0.06824 -0.06704 1.22719 D35 -0.81248 -0.00169 0.00000 -0.09811 -0.09928 -0.91176 D36 1.29229 -0.00039 0.00000 -0.08460 -0.08575 1.20654 D37 -2.95405 0.00045 0.00000 -0.09134 -0.09278 -3.04684 D38 -3.06341 -0.00166 0.00000 -0.09386 -0.09396 3.12582 D39 -0.95864 -0.00035 0.00000 -0.08035 -0.08043 -1.03907 D40 1.07820 0.00048 0.00000 -0.08710 -0.08747 0.99074 D41 1.10876 -0.00191 0.00000 -0.09525 -0.09526 1.01350 D42 -3.06966 -0.00060 0.00000 -0.08174 -0.08173 3.13179 D43 -1.03282 0.00023 0.00000 -0.08849 -0.08877 -1.12158 D44 -1.20434 -0.00021 0.00000 0.03970 0.04068 -1.16366 D45 1.75483 -0.00035 0.00000 0.03703 0.03750 1.79233 D46 0.58405 0.00068 0.00000 0.01959 0.01988 0.60393 D47 -2.73997 0.00054 0.00000 0.01692 0.01671 -2.72326 D48 -2.98573 0.00061 0.00000 0.01737 0.01800 -2.96774 D49 -0.02656 0.00047 0.00000 0.01470 0.01482 -0.01174 D50 1.26078 -0.00167 0.00000 -0.06795 -0.06790 1.19288 D51 -0.91024 -0.00128 0.00000 -0.06445 -0.06441 -0.97465 D52 -2.93097 -0.00168 0.00000 -0.06300 -0.06304 -2.99401 D53 -0.54038 0.00188 0.00000 -0.03437 -0.03424 -0.57462 D54 -2.71141 0.00227 0.00000 -0.03087 -0.03075 -2.74216 D55 1.55106 0.00187 0.00000 -0.02942 -0.02939 1.52167 D56 3.00443 0.00170 0.00000 -0.02529 -0.02503 2.97940 D57 0.83340 0.00209 0.00000 -0.02179 -0.02153 0.81187 D58 -1.18732 0.00169 0.00000 -0.02034 -0.02017 -1.20749 D59 1.06577 0.00297 0.00000 0.07098 0.06982 1.13559 D60 -1.91268 0.00240 0.00000 0.06566 0.06493 -1.84775 D61 -0.58660 -0.00133 0.00000 0.00507 0.00484 -0.58176 D62 2.71813 -0.00190 0.00000 -0.00024 -0.00005 2.71809 D63 2.92406 0.00029 0.00000 0.01773 0.01709 2.94115 D64 -0.05440 -0.00028 0.00000 0.01241 0.01220 -0.04220 D65 -1.15333 -0.00073 0.00000 -0.05277 -0.05257 -1.20590 D66 3.01540 -0.00035 0.00000 -0.04570 -0.04543 2.96997 D67 0.58422 0.00193 0.00000 -0.02468 -0.02485 0.55937 D68 -1.53023 0.00231 0.00000 -0.01761 -0.01771 -1.54795 D69 -2.91286 -0.00004 0.00000 -0.03275 -0.03282 -2.94567 D70 1.25587 0.00033 0.00000 -0.02568 -0.02568 1.23019 D71 -0.01077 -0.00040 0.00000 -0.00470 -0.00471 -0.01547 D72 2.96664 0.00014 0.00000 0.00365 0.00303 2.96967 D73 -2.96950 -0.00048 0.00000 -0.00262 -0.00215 -2.97165 D74 0.00790 0.00006 0.00000 0.00573 0.00559 0.01349 D75 -0.03599 0.00040 0.00000 0.04455 0.04473 0.00874 D76 2.04891 0.00067 0.00000 0.04429 0.04430 2.09320 D77 -2.21945 0.00071 0.00000 0.07198 0.07204 -2.14741 D78 2.13030 0.00010 0.00000 0.04822 0.04833 2.17863 D79 -2.06799 0.00037 0.00000 0.04796 0.04790 -2.02009 D80 -0.05316 0.00041 0.00000 0.07564 0.07565 0.02248 D81 -2.12625 0.00055 0.00000 0.05565 0.05590 -2.07035 D82 -0.04135 0.00081 0.00000 0.05539 0.05547 0.01412 D83 1.97348 0.00085 0.00000 0.08308 0.08322 2.05669 Item Value Threshold Converged? Maximum Force 0.027265 0.000450 NO RMS Force 0.003226 0.000300 NO Maximum Displacement 0.317927 0.001800 NO RMS Displacement 0.077981 0.001200 NO Predicted change in Energy=-8.745505D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.302662 3.571830 -1.904072 2 6 0 -1.045101 1.731691 -0.452552 3 6 0 0.153856 2.474964 -0.404140 4 1 0 -1.122313 0.649028 -0.303628 5 1 0 1.144572 2.103832 -0.143205 6 6 0 -0.013488 3.624437 -1.331032 7 8 0 0.697259 4.546940 -1.697898 8 6 0 -1.959637 2.437460 -1.393540 9 8 0 -3.089106 2.232249 -1.808350 10 6 0 -2.025245 2.064132 1.466267 11 6 0 0.175860 3.639959 1.435827 12 6 0 -2.200755 3.448431 1.316965 13 6 0 -1.053022 4.244625 1.293878 14 1 0 -3.182418 3.867613 1.049672 15 1 0 -1.130988 5.308694 1.017219 16 6 0 -0.911482 1.550109 2.316105 17 6 0 0.329462 2.429080 2.296542 18 1 0 -0.645338 0.502489 2.016847 19 1 0 -1.300356 1.496410 3.371708 20 1 0 0.551021 2.788421 3.339301 21 1 0 1.225641 1.840838 1.965828 22 1 0 1.102128 4.202136 1.235797 23 1 0 -2.879515 1.379603 1.326574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.357829 0.000000 3 C 2.361007 1.411487 0.000000 4 H 3.337172 1.095583 2.229967 0.000000 5 H 3.353300 2.242510 1.089653 2.698325 0.000000 6 C 1.411776 2.327754 1.486076 3.337381 2.250395 7 O 2.234509 3.537277 2.502434 4.522007 2.930177 8 C 1.406788 1.489947 2.333917 2.255551 3.363147 9 O 2.234954 2.503338 3.542248 2.939227 4.551179 10 C 3.762242 2.180153 2.900981 2.439332 3.555238 11 C 3.653161 2.949272 2.177883 3.695487 2.406539 12 C 3.346173 2.722852 3.074742 3.409695 3.889891 13 C 3.277478 3.060216 2.733409 3.935118 3.387864 14 H 3.513626 3.374457 3.896635 4.053979 4.822522 15 H 3.402956 3.868146 3.420689 4.843264 4.098280 16 C 4.695772 2.777821 3.064317 2.778381 3.253025 17 C 4.649178 3.151712 2.706774 3.469455 2.592789 18 H 5.022602 2.787235 3.223437 2.373517 3.230155 19 H 5.669323 3.839984 4.162851 3.775957 4.324493 20 H 5.616300 4.247638 3.777479 4.544005 3.598445 21 H 4.936068 3.319148 2.677235 3.476166 2.126913 22 H 4.004882 3.682962 2.563540 4.465707 2.511240 23 H 4.210629 2.579599 3.660127 2.505805 4.344886 6 7 8 9 10 6 C 0.000000 7 O 1.220968 0.000000 8 C 2.280420 3.406117 0.000000 9 O 3.409611 4.439206 1.220606 0.000000 10 C 3.782407 4.856779 2.884818 3.447199 0.000000 11 C 2.773374 3.303740 3.743215 4.813141 2.707216 12 C 3.439041 4.323725 2.902935 3.469273 1.403346 13 C 2.890575 3.479310 3.363036 4.221270 2.393635 14 H 3.971020 4.802344 3.083798 3.294147 2.182921 15 H 3.098356 3.360746 3.839583 4.613304 3.395368 16 C 4.290786 5.261299 3.955690 4.713650 1.492284 17 C 3.834812 4.536094 4.342435 5.345604 2.523329 18 H 4.621048 5.653271 4.135484 4.857592 2.155460 19 H 5.319802 6.244766 4.901817 5.529384 2.116241 20 H 4.778033 5.337335 5.369018 6.329151 3.266496 21 H 3.947905 4.585309 4.667687 5.745838 3.296616 22 H 2.857787 2.981505 4.404758 5.541996 3.795344 23 H 4.507357 5.654446 3.060107 3.255562 1.103572 11 12 13 14 15 11 C 0.000000 12 C 2.387281 0.000000 13 C 1.376924 1.397051 0.000000 14 H 3.388063 1.100373 2.176259 0.000000 15 H 2.160500 2.166755 1.102208 2.507216 0.000000 16 C 2.514891 2.502825 2.885377 3.483077 3.982745 17 C 1.493537 2.898387 2.492549 3.994667 3.473005 18 H 3.294794 3.404076 3.833076 4.323917 4.933023 19 H 3.243710 2.973731 3.454162 3.815313 4.483951 20 H 2.118744 3.478179 2.979469 4.510612 3.817460 21 H 2.149367 3.839996 3.379647 4.937422 4.298789 22 H 1.101829 3.388760 2.156351 4.301614 2.501811 23 H 3.802166 2.177351 3.397867 2.521630 4.311706 16 17 18 19 20 16 C 0.000000 17 C 1.520827 0.000000 18 H 1.121559 2.177204 0.000000 19 H 1.126234 2.163830 1.803489 0.000000 20 H 2.172386 1.124971 2.899249 2.257861 0.000000 21 H 2.185065 1.121845 2.300944 2.911320 1.799848 22 H 3.500705 2.205883 4.165461 4.201785 2.593653 23 H 2.209389 3.512802 2.497469 2.586496 4.219528 21 22 23 21 H 0.000000 22 H 2.474657 0.000000 23 H 4.180154 4.881436 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 2.148069 -0.048999 0.227895 2 6 0 0.317195 0.718080 -1.044443 3 6 0 0.260303 -0.692234 -1.035807 4 1 0 -0.046097 1.358889 -1.855420 5 1 0 -0.209766 -1.333438 -1.780949 6 6 0 1.424405 -1.166058 -0.242851 7 8 0 1.875626 -2.260244 0.057014 8 6 0 1.505352 1.112917 -0.236774 9 8 0 2.021184 2.176563 0.067290 10 6 0 -1.330375 1.384458 0.218301 11 6 0 -1.274528 -1.317516 0.377166 12 6 0 -0.867189 0.797817 1.406026 13 6 0 -0.836512 -0.597604 1.466106 14 1 0 -0.382029 1.405813 2.184344 15 1 0 -0.331895 -1.097814 2.308729 16 6 0 -2.417557 0.718448 -0.557185 17 6 0 -2.385758 -0.799877 -0.475987 18 1 0 -2.388110 1.046833 -1.629188 19 1 0 -3.395288 1.083144 -0.133579 20 1 0 -3.348842 -1.171822 -0.029123 21 1 0 -2.316565 -1.249449 -1.501478 22 1 0 -1.091433 -2.402160 0.313525 23 1 0 -1.221034 2.470872 0.058236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550995 0.8567364 0.6513363 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 468.4352890699 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) = -0.503512646406E-01 A.U. after 15 cycles Convg = 0.5494D-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 0.000889882 0.001092839 0.000610054 2 6 0.008319875 0.000352012 0.002801373 3 6 -0.008564551 -0.001405306 -0.004561465 4 1 -0.001901868 0.002483225 0.002312350 5 1 0.001218244 -0.001286660 -0.000759569 6 6 -0.000227825 0.001060704 -0.002702820 7 8 -0.000332832 -0.000231342 0.000548429 8 6 0.000703672 -0.001663905 0.000099886 9 8 0.000080998 0.000374964 0.000414494 10 6 -0.003875521 0.010680692 0.001276059 11 6 0.014652678 -0.007076482 0.005375323 12 6 0.000011764 -0.016737035 -0.000721128 13 6 -0.011012283 0.009660844 -0.001150058 14 1 0.000470513 -0.000296914 0.000425237 15 1 0.000144874 -0.000167340 -0.000490283 16 6 -0.001156931 0.000194484 -0.001715284 17 6 -0.000327878 0.002967638 -0.001739962 18 1 -0.000195592 -0.000044936 -0.000697699 19 1 -0.000228566 -0.000702245 0.000131623 20 1 -0.000138039 -0.000386301 0.000820832 21 1 -0.000190147 -0.001128202 0.000860583 22 1 0.000569509 0.001107043 -0.000210883 23 1 0.001090026 0.001152222 -0.000927091 ------------------------------------------------------------------- Cartesian Forces: Max 0.016737035 RMS 0.004089634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012414818 RMS 0.001780468 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 12 13 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 --- -0.06174 -0.00380 0.00286 0.00638 0.00970 Eigenvalues --- 0.01043 0.01278 0.01401 0.01811 0.01928 Eigenvalues --- 0.02058 0.02214 0.02291 0.02526 0.02655 Eigenvalues --- 0.03051 0.03288 0.03418 0.03577 0.03795 Eigenvalues --- 0.03949 0.04072 0.04341 0.04494 0.05029 Eigenvalues --- 0.05605 0.05980 0.06712 0.07510 0.07731 Eigenvalues --- 0.08641 0.08934 0.09965 0.10815 0.11558 Eigenvalues --- 0.12304 0.13482 0.15342 0.15830 0.20664 Eigenvalues --- 0.25219 0.25780 0.26015 0.28569 0.28861 Eigenvalues --- 0.31130 0.32218 0.32328 0.33101 0.33583 Eigenvalues --- 0.34139 0.35596 0.35869 0.36436 0.37482 Eigenvalues --- 0.40668 0.41988 0.46727 0.48487 0.50460 Eigenvalues --- 0.80098 1.10797 1.11561 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D6 1 0.61388 0.54960 -0.15620 0.14363 0.13000 D61 D67 D8 D68 D47 1 0.12752 -0.11968 -0.11693 -0.11566 -0.11505 RFO step: Lambda0=1.226204302D-04 Lambda=-5.27328591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09122517 RMS(Int)= 0.00347359 Iteration 2 RMS(Cart)= 0.00488818 RMS(Int)= 0.00131636 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00131635 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66787 -0.00173 0.00000 -0.01163 -0.01125 2.65662 R2 2.65844 0.00050 0.00000 0.00956 0.00956 2.66801 R3 2.66732 -0.00496 0.00000 -0.01725 -0.01833 2.64899 R4 2.07035 -0.00201 0.00000 -0.00751 -0.00751 2.06285 R5 2.81559 -0.00048 0.00000 -0.00233 -0.00270 2.81289 R6 4.11989 -0.00132 0.00000 -0.02454 -0.02486 4.09503 R7 2.05915 0.00136 0.00000 0.00994 0.00994 2.06909 R8 2.80828 0.00152 0.00000 0.01335 0.01359 2.82186 R9 4.11560 0.00305 0.00000 -0.09417 -0.09428 4.02132 R10 2.30729 -0.00053 0.00000 -0.00122 -0.00122 2.30608 R11 2.30661 -0.00028 0.00000 -0.00054 -0.00054 2.30607 R12 2.65194 -0.01216 0.00000 -0.06292 -0.06149 2.59045 R13 2.82001 -0.00122 0.00000 -0.00598 -0.00678 2.81323 R14 2.08545 -0.00144 0.00000 -0.00237 -0.00237 2.08308 R15 2.60201 0.01241 0.00000 0.06411 0.06435 2.66636 R16 2.82238 -0.00134 0.00000 -0.01303 -0.01301 2.80937 R17 2.08215 0.00108 0.00000 0.00138 0.00138 2.08354 R18 2.64004 0.00318 0.00000 0.00608 0.00786 2.64790 R19 2.07940 -0.00064 0.00000 0.00176 0.00176 2.08117 R20 2.08287 -0.00005 0.00000 -0.00609 -0.00609 2.07678 R21 2.87395 0.00128 0.00000 0.00723 0.00624 2.88019 R22 2.11944 0.00018 0.00000 0.00098 0.00098 2.12042 R23 2.12827 0.00024 0.00000 0.00180 0.00180 2.13007 R24 2.12589 0.00061 0.00000 -0.00077 -0.00077 2.12511 R25 2.11998 0.00019 0.00000 0.00492 0.00492 2.12490 A1 1.88514 -0.00101 0.00000 -0.00258 -0.00287 1.88227 A2 2.18411 0.00042 0.00000 0.03177 0.03287 2.21698 A3 1.86879 -0.00034 0.00000 -0.00253 -0.00170 1.86709 A4 1.84564 0.00312 0.00000 0.05441 0.04914 1.89478 A5 2.10679 0.00006 0.00000 -0.00988 -0.01228 2.09451 A6 1.57016 -0.00165 0.00000 -0.02820 -0.02696 1.54320 A7 1.77999 -0.00167 0.00000 -0.06525 -0.06383 1.71616 A8 2.21575 -0.00073 0.00000 -0.02424 -0.02312 2.19263 A9 1.86530 0.00112 0.00000 0.00587 0.00521 1.87051 A10 1.89573 -0.00127 0.00000 -0.02613 -0.03261 1.86312 A11 2.11203 -0.00032 0.00000 0.00158 0.00062 2.11265 A12 1.54149 0.00019 0.00000 -0.01906 -0.01861 1.52288 A13 1.68537 0.00093 0.00000 0.09331 0.09691 1.78228 A14 1.90411 -0.00048 0.00000 -0.00353 -0.00361 1.90050 A15 2.02390 0.00042 0.00000 0.01160 0.01163 2.03553 A16 2.35502 0.00007 0.00000 -0.00791 -0.00790 2.34712 A17 1.90129 0.00071 0.00000 0.00307 0.00207 1.90335 A18 2.03127 -0.00046 0.00000 -0.00646 -0.00592 2.02535 A19 2.35035 -0.00025 0.00000 0.00327 0.00375 2.35410 A20 1.68404 0.00031 0.00000 0.00082 -0.00099 1.68305 A21 1.68420 -0.00140 0.00000 -0.02257 -0.02293 1.66127 A22 1.71330 0.00029 0.00000 0.00420 0.00601 1.71931 A23 2.08715 0.00190 0.00000 0.00568 0.00576 2.09291 A24 2.09623 -0.00140 0.00000 -0.00684 -0.00653 2.08970 A25 2.02214 -0.00016 0.00000 0.00835 0.00800 2.03014 A26 1.71004 -0.00214 0.00000 -0.02678 -0.02859 1.68145 A27 1.62505 0.00074 0.00000 0.04751 0.04688 1.67193 A28 1.69919 0.00091 0.00000 0.00303 0.00418 1.70337 A29 2.10276 -0.00173 0.00000 -0.00961 -0.00946 2.09331 A30 2.10308 0.00079 0.00000 -0.01673 -0.01577 2.08731 A31 2.01731 0.00115 0.00000 0.01873 0.01754 2.03485 A32 2.05013 0.00296 0.00000 0.02191 0.02151 2.07164 A33 2.10970 -0.00151 0.00000 0.00198 0.00218 2.11188 A34 2.10807 -0.00137 0.00000 -0.02220 -0.02214 2.08592 A35 2.07286 -0.00341 0.00000 -0.02260 -0.02431 2.04855 A36 2.10942 0.00151 0.00000 -0.00240 -0.00172 2.10770 A37 2.09004 0.00181 0.00000 0.02106 0.02162 2.11166 A38 1.98514 0.00145 0.00000 -0.00940 -0.01095 1.97419 A39 1.92506 -0.00040 0.00000 0.00454 0.00504 1.93010 A40 1.86763 -0.00089 0.00000 -0.00526 -0.00475 1.86288 A41 1.92069 -0.00079 0.00000 0.00126 0.00096 1.92165 A42 1.89796 0.00040 0.00000 0.01113 0.01235 1.91030 A43 1.86240 0.00018 0.00000 -0.00188 -0.00213 1.86027 A44 1.97368 -0.00066 0.00000 0.01107 0.01113 1.98481 A45 1.87074 0.00114 0.00000 0.02414 0.02384 1.89458 A46 1.91069 -0.00045 0.00000 -0.01071 -0.01005 1.90064 A47 1.93111 -0.00067 0.00000 -0.02227 -0.02252 1.90859 A48 1.85815 -0.00001 0.00000 -0.01068 -0.01163 1.84652 A49 3.90479 -0.00133 0.00000 -0.01120 -0.01138 3.89340 A50 2.15614 -0.00003 0.00000 0.00232 0.00200 2.15815 D1 -0.00788 -0.00032 0.00000 -0.03237 -0.03125 -0.03912 D2 3.11725 0.00002 0.00000 -0.02439 -0.02281 3.09444 D3 -0.00213 0.00056 0.00000 0.04734 0.04635 0.04422 D4 -3.12219 0.00041 0.00000 0.05179 0.05021 -3.07198 D5 -0.08592 0.00043 0.00000 0.09314 0.09303 0.00712 D6 2.60899 0.00060 0.00000 0.05609 0.05665 2.66565 D7 -1.87312 0.00162 0.00000 0.15333 0.15469 -1.71844 D8 -2.71089 0.00018 0.00000 0.06100 0.06035 -2.65054 D9 -0.01598 0.00035 0.00000 0.02395 0.02397 0.00799 D10 1.78509 0.00137 0.00000 0.12119 0.12200 1.90710 D11 1.68386 0.00088 0.00000 0.11240 0.11261 1.79646 D12 -1.90441 0.00105 0.00000 0.07535 0.07622 -1.82819 D13 -0.10334 0.00207 0.00000 0.17259 0.17426 0.07091 D14 0.01174 -0.00057 0.00000 -0.04477 -0.04412 -0.03238 D15 3.12620 -0.00038 0.00000 -0.05056 -0.04920 3.07701 D16 -2.64078 -0.00094 0.00000 -0.08990 -0.08985 -2.73063 D17 0.47368 -0.00075 0.00000 -0.09569 -0.09493 0.37876 D18 1.94593 0.00207 0.00000 -0.01243 -0.01654 1.92939 D19 -1.22279 0.00226 0.00000 -0.01822 -0.02161 -1.24440 D20 1.09241 0.00103 0.00000 -0.13789 -0.13948 0.95293 D21 -1.01713 -0.00069 0.00000 -0.13935 -0.14076 -1.15789 D22 -3.06572 -0.00028 0.00000 -0.14383 -0.14514 3.07232 D23 -2.97916 0.00155 0.00000 -0.10272 -0.10368 -3.08284 D24 1.19448 -0.00018 0.00000 -0.10419 -0.10496 1.08953 D25 -0.85411 0.00023 0.00000 -0.10866 -0.10933 -0.96344 D26 -0.85924 0.00099 0.00000 -0.12834 -0.12738 -0.98662 D27 -2.96878 -0.00074 0.00000 -0.12981 -0.12866 -3.09744 D28 1.26581 -0.00033 0.00000 -0.13428 -0.13303 1.13278 D29 0.01525 -0.00002 0.00000 0.00429 0.00369 0.01894 D30 -3.10543 -0.00045 0.00000 -0.00613 -0.00717 -3.11260 D31 2.74231 -0.00002 0.00000 -0.03819 -0.03812 2.70419 D32 -0.37837 -0.00046 0.00000 -0.04861 -0.04897 -0.42735 D33 -1.93532 0.00072 0.00000 -0.00387 -0.00077 -1.93609 D34 1.22719 0.00029 0.00000 -0.01429 -0.01162 1.21556 D35 -0.91176 -0.00002 0.00000 -0.15652 -0.15329 -1.06504 D36 1.20654 -0.00195 0.00000 -0.16095 -0.15863 1.04791 D37 -3.04684 -0.00055 0.00000 -0.13343 -0.13130 3.10504 D38 3.12582 0.00099 0.00000 -0.11649 -0.11524 3.01057 D39 -1.03907 -0.00095 0.00000 -0.12092 -0.12059 -1.15966 D40 0.99074 0.00046 0.00000 -0.09340 -0.09326 0.89747 D41 1.01350 0.00125 0.00000 -0.11913 -0.11798 0.89552 D42 3.13179 -0.00068 0.00000 -0.12356 -0.12333 3.00847 D43 -1.12158 0.00072 0.00000 -0.09604 -0.09600 -1.21758 D44 -1.16366 0.00030 0.00000 0.02126 0.02284 -1.14083 D45 1.79233 0.00065 0.00000 0.02910 0.03021 1.82254 D46 0.60393 -0.00072 0.00000 -0.00341 -0.00338 0.60055 D47 -2.72326 -0.00037 0.00000 0.00444 0.00399 -2.71927 D48 -2.96774 0.00012 0.00000 0.01751 0.01801 -2.94972 D49 -0.01174 0.00047 0.00000 0.02535 0.02538 0.01364 D50 1.19288 -0.00050 0.00000 -0.06972 -0.07243 1.12045 D51 -0.97465 -0.00022 0.00000 -0.06794 -0.06947 -1.04412 D52 -2.99401 0.00027 0.00000 -0.06513 -0.06689 -3.06090 D53 -0.57462 -0.00045 0.00000 -0.05841 -0.05871 -0.63333 D54 -2.74216 -0.00017 0.00000 -0.05663 -0.05574 -2.79790 D55 1.52167 0.00032 0.00000 -0.05382 -0.05316 1.46851 D56 2.97940 -0.00094 0.00000 -0.07486 -0.07594 2.90346 D57 0.81187 -0.00065 0.00000 -0.07307 -0.07297 0.73889 D58 -1.20749 -0.00016 0.00000 -0.07027 -0.07039 -1.27788 D59 1.13559 -0.00045 0.00000 0.02885 0.02744 1.16304 D60 -1.84775 0.00007 0.00000 0.05542 0.05422 -1.79353 D61 -0.58176 0.00039 0.00000 -0.00865 -0.00823 -0.58998 D62 2.71809 0.00091 0.00000 0.01792 0.01855 2.73664 D63 2.94115 -0.00051 0.00000 0.01059 0.01047 2.95161 D64 -0.04220 0.00001 0.00000 0.03715 0.03724 -0.00495 D65 -1.20590 0.00117 0.00000 -0.04915 -0.04574 -1.25163 D66 2.96997 0.00136 0.00000 -0.05898 -0.05681 2.91316 D67 0.55937 -0.00118 0.00000 -0.05321 -0.05258 0.50680 D68 -1.54795 -0.00099 0.00000 -0.06303 -0.06365 -1.61160 D69 -2.94567 -0.00036 0.00000 -0.07861 -0.07747 -3.02315 D70 1.23019 -0.00017 0.00000 -0.08844 -0.08855 1.14164 D71 -0.01547 0.00061 0.00000 0.04053 0.04056 0.02509 D72 2.96967 0.00008 0.00000 0.01215 0.01155 2.98121 D73 -2.97165 0.00028 0.00000 0.03000 0.03067 -2.94098 D74 0.01349 -0.00026 0.00000 0.00161 0.00165 0.01514 D75 0.00874 -0.00068 0.00000 0.07170 0.07191 0.08065 D76 2.09320 0.00002 0.00000 0.10200 0.10246 2.19566 D77 -2.14741 -0.00066 0.00000 0.06938 0.06991 -2.07750 D78 2.17863 -0.00076 0.00000 0.07170 0.07121 2.24984 D79 -2.02009 -0.00005 0.00000 0.10200 0.10175 -1.91834 D80 0.02248 -0.00073 0.00000 0.06938 0.06921 0.09169 D81 -2.07035 -0.00076 0.00000 0.07658 0.07638 -1.99396 D82 0.01412 -0.00005 0.00000 0.10688 0.10693 0.12105 D83 2.05669 -0.00073 0.00000 0.07426 0.07438 2.13108 Item Value Threshold Converged? Maximum Force 0.012415 0.000450 NO RMS Force 0.001780 0.000300 NO Maximum Displacement 0.397405 0.001800 NO RMS Displacement 0.091169 0.001200 NO Predicted change in Energy=-3.831314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.400322 3.538723 -1.886202 2 6 0 -0.951908 1.755284 -0.403158 3 6 0 0.179703 2.582464 -0.418352 4 1 0 -0.982172 0.686847 -0.181480 5 1 0 1.206382 2.262598 -0.212317 6 6 0 -0.103011 3.698920 -1.368847 7 8 0 0.531110 4.661010 -1.770668 8 6 0 -1.935627 2.347113 -1.350637 9 8 0 -3.037264 2.021952 -1.762767 10 6 0 -2.038864 2.107025 1.438222 11 6 0 0.226919 3.591505 1.454604 12 6 0 -2.166193 3.463247 1.284705 13 6 0 -1.009796 4.254251 1.305766 14 1 0 -3.125294 3.912339 0.982519 15 1 0 -1.048052 5.319644 1.038842 16 6 0 -0.979089 1.556736 2.327200 17 6 0 0.314400 2.361790 2.285439 18 1 0 -0.772962 0.482459 2.077195 19 1 0 -1.395329 1.569178 3.374644 20 1 0 0.593389 2.657502 3.333941 21 1 0 1.150575 1.704842 1.919898 22 1 0 1.165453 4.148141 1.296650 23 1 0 -2.903673 1.451398 1.244916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.362446 0.000000 3 C 2.359130 1.401785 0.000000 4 H 3.348750 1.091611 2.235939 0.000000 5 H 3.350417 2.225310 1.094913 2.696982 0.000000 6 C 1.405822 2.330430 1.493266 3.354899 2.261657 7 O 2.236807 3.537325 2.504516 4.539770 2.938849 8 C 1.411848 1.488517 2.323611 2.243321 3.342924 9 O 2.235042 2.503669 3.531360 2.916569 4.524416 10 C 3.675499 2.166997 2.931714 2.399362 3.644188 11 C 3.716408 2.865767 2.127993 3.546225 2.346054 12 C 3.262960 2.690819 3.029754 3.355592 3.880322 13 C 3.294412 3.027971 2.679993 3.865105 3.344056 14 H 3.368187 3.361041 3.828056 4.043719 4.786722 15 H 3.442624 3.846202 3.335109 4.791277 3.999176 16 C 4.675304 2.737702 3.151661 2.655219 3.423985 17 C 4.661334 3.033140 2.716123 3.251495 2.654102 18 H 5.044091 2.793610 3.397844 2.277533 3.511206 19 H 5.617440 3.808286 4.230164 3.687170 4.485089 20 H 5.656972 4.143411 3.775774 4.327130 3.620450 21 H 4.935240 3.133619 2.679594 3.162390 2.204665 22 H 4.133417 3.619161 2.522752 4.333326 2.415353 23 H 4.052270 2.572524 3.681437 2.512232 4.435552 6 7 8 9 10 6 C 0.000000 7 O 1.220322 0.000000 8 C 2.277322 3.408128 0.000000 9 O 3.402534 4.438241 1.220321 0.000000 10 C 3.763149 4.839895 2.801077 3.354157 0.000000 11 C 2.844691 3.411561 3.754264 4.844571 2.708823 12 C 3.369510 4.247985 2.871227 3.481836 1.370809 13 C 2.878230 3.464721 3.398649 4.302288 2.384765 14 H 3.835188 4.637870 3.051042 3.334353 2.155725 15 H 3.052346 3.289514 3.915781 4.762431 3.385577 16 C 4.360875 5.358147 3.881513 4.602210 1.488699 17 C 3.913560 4.667481 4.275966 5.266603 2.514068 18 H 4.761267 5.828117 4.071702 4.716186 2.156389 19 H 5.357853 6.304349 4.819272 5.412388 2.110248 20 H 4.866800 5.484064 5.332686 6.289833 3.290218 21 H 4.045203 4.768956 4.542418 5.585747 3.250582 22 H 2.985912 3.173935 4.457413 5.616363 3.801821 23 H 4.441488 5.585077 2.911411 3.064235 1.102319 11 12 13 14 15 11 C 0.000000 12 C 2.402561 0.000000 13 C 1.410975 1.401208 0.000000 14 H 3.400461 1.101306 2.167193 0.000000 15 H 2.187435 2.181031 1.098987 2.509704 0.000000 16 C 2.521144 2.476044 2.884590 3.458790 3.977951 17 C 1.486654 2.892753 2.508917 3.991654 3.487002 18 H 3.324688 3.384410 3.857151 4.300681 4.955018 19 H 3.226151 2.923965 3.411526 3.769011 4.431993 20 H 2.130393 3.530423 3.038636 4.575195 3.879280 21 H 2.151543 3.807414 3.397624 4.902527 4.321691 22 H 1.102559 3.401335 2.177855 4.308688 2.517636 23 H 3.797978 2.143128 3.383261 2.484793 4.295244 16 17 18 19 20 16 C 0.000000 17 C 1.524129 0.000000 18 H 1.122079 2.181194 0.000000 19 H 1.127186 2.176643 1.803239 0.000000 20 H 2.167465 1.124561 2.859569 2.267400 0.000000 21 H 2.173315 1.124450 2.284503 2.935356 1.793748 22 H 3.518021 2.212023 4.219470 4.186491 2.588401 23 H 2.210533 3.502498 2.484242 2.612415 4.248312 21 22 23 21 H 0.000000 22 H 2.521580 0.000000 23 H 4.117858 4.881893 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 2.138130 0.051345 0.241930 2 6 0 0.244991 0.683352 -1.022089 3 6 0 0.295623 -0.717500 -1.014869 4 1 0 -0.205862 1.320870 -1.784924 5 1 0 -0.111955 -1.374471 -1.790178 6 6 0 1.502338 -1.111011 -0.228211 7 8 0 2.022724 -2.175397 0.064140 8 6 0 1.423761 1.164839 -0.251145 9 8 0 1.894762 2.260630 0.006893 10 6 0 -1.308213 1.324585 0.346214 11 6 0 -1.290735 -1.382028 0.238218 12 6 0 -0.837279 0.647615 1.441226 13 6 0 -0.833093 -0.753352 1.415580 14 1 0 -0.316755 1.176927 2.254711 15 1 0 -0.330143 -1.332204 2.202818 16 6 0 -2.431274 0.758379 -0.450258 17 6 0 -2.381529 -0.761089 -0.558491 18 1 0 -2.459668 1.217198 -1.473849 19 1 0 -3.383990 1.066863 0.067156 20 1 0 -3.363890 -1.183410 -0.210282 21 1 0 -2.288137 -1.054799 -1.639879 22 1 0 -1.137642 -2.465729 0.104829 23 1 0 -1.154432 2.413379 0.268840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2636578 0.8602555 0.6515774 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 469.1014914276 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) = -0.500156753278E-01 A.U. after 15 cycles Convg = 0.9836D-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 -0.000467279 -0.001273162 -0.000825914 2 6 -0.008266959 -0.003998380 -0.003026251 3 6 0.007398555 0.002823000 0.002484854 4 1 0.001090535 -0.000868675 0.000362602 5 1 0.000218072 0.000196825 -0.002814500 6 6 0.001263654 -0.001153132 0.002387294 7 8 -0.000241645 0.000281195 -0.000096195 8 6 0.000147527 0.000044535 -0.001985642 9 8 -0.000812381 0.000481454 0.000726967 10 6 0.000014518 -0.024051906 0.002862573 11 6 -0.015201372 0.011976036 -0.002639918 12 6 0.001282991 0.029967103 -0.003547365 13 6 0.012354298 -0.010923286 0.002285343 14 1 -0.000662281 0.000459127 0.000194682 15 1 -0.000011867 -0.000141961 0.000429534 16 6 0.000953040 -0.000158061 0.001004540 17 6 0.000673329 -0.004857616 0.001719507 18 1 0.000030912 0.000416835 -0.000319178 19 1 0.001182280 -0.000341416 0.000015408 20 1 -0.000311271 0.001594645 0.000421922 21 1 -0.000015879 0.000869229 -0.000308479 22 1 -0.000414507 0.000288466 0.001005568 23 1 -0.000204273 -0.001630857 -0.000337351 ------------------------------------------------------------------- Cartesian Forces: Max 0.029967103 RMS 0.005880585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024245510 RMS 0.002588046 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 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 --- -0.06190 -0.00399 0.00261 0.00683 0.00987 Eigenvalues --- 0.01043 0.01370 0.01407 0.01810 0.01953 Eigenvalues --- 0.02083 0.02222 0.02373 0.02547 0.02654 Eigenvalues --- 0.03059 0.03271 0.03415 0.03571 0.03792 Eigenvalues --- 0.03924 0.04079 0.04398 0.04513 0.05026 Eigenvalues --- 0.05618 0.05972 0.06742 0.07578 0.07757 Eigenvalues --- 0.08661 0.08924 0.09795 0.10810 0.11505 Eigenvalues --- 0.12309 0.13502 0.15340 0.15958 0.20707 Eigenvalues --- 0.25449 0.25858 0.26057 0.28569 0.28841 Eigenvalues --- 0.31153 0.32286 0.32442 0.33231 0.33606 Eigenvalues --- 0.34332 0.35647 0.35860 0.36425 0.37667 Eigenvalues --- 0.40829 0.42314 0.46938 0.48546 0.50412 Eigenvalues --- 0.80098 1.10796 1.11561 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D6 1 0.61200 0.55062 -0.15865 0.14319 0.12851 D61 D8 D67 D47 D68 1 0.12731 -0.11970 -0.11800 -0.11530 -0.11376 RFO step: Lambda0=7.305119254D-06 Lambda=-6.77458989D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09145027 RMS(Int)= 0.00309409 Iteration 2 RMS(Cart)= 0.00381172 RMS(Int)= 0.00084533 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00084531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65662 0.00171 0.00000 0.00954 0.00948 2.66610 R2 2.66801 -0.00003 0.00000 -0.00656 -0.00647 2.66154 R3 2.64899 0.00709 0.00000 0.03273 0.03213 2.68112 R4 2.06285 0.00089 0.00000 -0.00031 -0.00031 2.06253 R5 2.81289 0.00061 0.00000 -0.00312 -0.00299 2.80990 R6 4.09503 0.00050 0.00000 -0.06596 -0.06657 4.02846 R7 2.06909 -0.00038 0.00000 0.00209 0.00209 2.07118 R8 2.82186 -0.00209 0.00000 -0.00691 -0.00705 2.81482 R9 4.02132 0.00271 0.00000 0.11718 0.11751 4.13884 R10 2.30608 0.00013 0.00000 -0.00052 -0.00052 2.30555 R11 2.30607 0.00036 0.00000 0.00107 0.00107 2.30714 R12 2.59045 0.02425 0.00000 0.14079 0.14133 2.73178 R13 2.81323 0.00128 0.00000 -0.00768 -0.00816 2.80507 R14 2.08308 0.00119 0.00000 -0.00475 -0.00475 2.07834 R15 2.66636 -0.01347 0.00000 -0.04275 -0.04223 2.62412 R16 2.80937 0.00391 0.00000 0.02759 0.02756 2.83693 R17 2.08354 -0.00035 0.00000 0.00122 0.00122 2.08475 R18 2.64790 -0.00361 0.00000 -0.00766 -0.00655 2.64135 R19 2.08117 0.00071 0.00000 -0.00581 -0.00581 2.07535 R20 2.07678 -0.00024 0.00000 0.00428 0.00428 2.08106 R21 2.88019 0.00006 0.00000 -0.00702 -0.00760 2.87258 R22 2.12042 -0.00032 0.00000 -0.00232 -0.00232 2.11810 R23 2.13007 -0.00043 0.00000 -0.00161 -0.00161 2.12846 R24 2.12511 0.00074 0.00000 0.00249 0.00249 2.12761 R25 2.12490 -0.00042 0.00000 -0.00849 -0.00849 2.11641 A1 1.88227 0.00154 0.00000 0.00574 0.00542 1.88769 A2 2.21698 0.00020 0.00000 -0.02583 -0.02569 2.19129 A3 1.86709 -0.00057 0.00000 0.00463 0.00438 1.87147 A4 1.89478 -0.00173 0.00000 0.00624 0.00273 1.89752 A5 2.09451 0.00046 0.00000 0.04046 0.03991 2.13442 A6 1.54320 0.00000 0.00000 -0.01672 -0.01520 1.52799 A7 1.71616 0.00180 0.00000 -0.02544 -0.02339 1.69277 A8 2.19263 0.00030 0.00000 0.01574 0.01559 2.20822 A9 1.87051 -0.00049 0.00000 -0.01168 -0.01211 1.85841 A10 1.86312 0.00053 0.00000 -0.01691 -0.01917 1.84395 A11 2.11265 -0.00026 0.00000 -0.03686 -0.03859 2.07406 A12 1.52288 0.00125 0.00000 0.03270 0.03434 1.55722 A13 1.78228 -0.00099 0.00000 0.05022 0.05177 1.83406 A14 1.90050 0.00010 0.00000 0.00508 0.00466 1.90516 A15 2.03553 -0.00042 0.00000 -0.01096 -0.01074 2.02479 A16 2.34712 0.00031 0.00000 0.00585 0.00604 2.35315 A17 1.90335 -0.00056 0.00000 -0.00285 -0.00316 1.90019 A18 2.02535 0.00028 0.00000 0.00721 0.00706 2.03240 A19 2.35410 0.00029 0.00000 -0.00340 -0.00354 2.35056 A20 1.68305 -0.00064 0.00000 0.06595 0.06494 1.74799 A21 1.66127 0.00117 0.00000 -0.03083 -0.03098 1.63028 A22 1.71931 -0.00090 0.00000 -0.03788 -0.03644 1.68287 A23 2.09291 -0.00306 0.00000 -0.02564 -0.02512 2.06778 A24 2.08970 0.00253 0.00000 0.00262 0.00334 2.09305 A25 2.03014 0.00064 0.00000 0.02302 0.02203 2.05217 A26 1.68145 0.00249 0.00000 -0.00449 -0.00538 1.67607 A27 1.67193 -0.00193 0.00000 -0.03924 -0.03889 1.63304 A28 1.70337 0.00027 0.00000 0.04779 0.04829 1.75166 A29 2.09331 0.00217 0.00000 0.02115 0.02077 2.11407 A30 2.08731 -0.00194 0.00000 0.00731 0.00752 2.09484 A31 2.03485 -0.00057 0.00000 -0.02996 -0.02968 2.00517 A32 2.07164 -0.00423 0.00000 -0.03258 -0.03297 2.03868 A33 2.11188 0.00219 0.00000 -0.00648 -0.00640 2.10548 A34 2.08592 0.00202 0.00000 0.04288 0.04294 2.12886 A35 2.04855 0.00485 0.00000 0.02790 0.02737 2.07592 A36 2.10770 -0.00233 0.00000 -0.00486 -0.00484 2.10287 A37 2.11166 -0.00242 0.00000 -0.01791 -0.01790 2.09377 A38 1.97419 -0.00109 0.00000 0.01271 0.01135 1.98555 A39 1.93010 -0.00026 0.00000 -0.00926 -0.00888 1.92122 A40 1.86288 0.00155 0.00000 0.01086 0.01133 1.87421 A41 1.92165 0.00124 0.00000 0.00929 0.00919 1.93083 A42 1.91030 -0.00123 0.00000 -0.02624 -0.02531 1.88499 A43 1.86027 -0.00018 0.00000 0.00152 0.00134 1.86161 A44 1.98481 0.00135 0.00000 -0.00528 -0.00533 1.97949 A45 1.89458 -0.00161 0.00000 -0.03618 -0.03633 1.85824 A46 1.90064 0.00033 0.00000 0.01116 0.01112 1.91176 A47 1.90859 0.00008 0.00000 0.03296 0.03261 1.94120 A48 1.84652 0.00040 0.00000 0.03538 0.03387 1.88039 A49 3.89340 0.00143 0.00000 0.02769 0.02728 3.92069 A50 2.15815 0.00023 0.00000 -0.02442 -0.02479 2.13336 D1 -0.03912 0.00030 0.00000 0.04246 0.04383 0.00470 D2 3.09444 0.00008 0.00000 0.03838 0.04035 3.13479 D3 0.04422 -0.00045 0.00000 -0.01296 -0.01384 0.03037 D4 -3.07198 -0.00082 0.00000 -0.04463 -0.04619 -3.11817 D5 0.00712 0.00111 0.00000 0.18313 0.18345 0.19056 D6 2.66565 0.00005 0.00000 0.10266 0.10211 2.76776 D7 -1.71844 -0.00104 0.00000 0.14716 0.14712 -1.57132 D8 -2.65054 0.00084 0.00000 0.12834 0.12917 -2.52136 D9 0.00799 -0.00023 0.00000 0.04788 0.04784 0.05584 D10 1.90710 -0.00132 0.00000 0.09238 0.09284 1.99994 D11 1.79646 -0.00025 0.00000 0.15257 0.15264 1.94910 D12 -1.82819 -0.00131 0.00000 0.07211 0.07130 -1.75689 D13 0.07091 -0.00240 0.00000 0.11661 0.11631 0.18722 D14 -0.03238 0.00045 0.00000 -0.02339 -0.02280 -0.05518 D15 3.07701 0.00091 0.00000 0.01700 0.01815 3.09516 D16 -2.73063 0.00026 0.00000 -0.05254 -0.05361 -2.78424 D17 0.37876 0.00072 0.00000 -0.01215 -0.01265 0.36610 D18 1.92939 -0.00088 0.00000 -0.02525 -0.02772 1.90167 D19 -1.24440 -0.00043 0.00000 0.01513 0.01323 -1.23117 D20 0.95293 -0.00212 0.00000 -0.13033 -0.13095 0.82198 D21 -1.15789 0.00089 0.00000 -0.10985 -0.10978 -1.26767 D22 3.07232 0.00014 0.00000 -0.11998 -0.12080 2.95152 D23 -3.08284 -0.00232 0.00000 -0.16362 -0.16411 3.03624 D24 1.08953 0.00070 0.00000 -0.14314 -0.14294 0.94658 D25 -0.96344 -0.00005 0.00000 -0.15326 -0.15397 -1.11741 D26 -0.98662 -0.00175 0.00000 -0.12658 -0.12681 -1.11343 D27 -3.09744 0.00126 0.00000 -0.10610 -0.10564 3.08011 D28 1.13278 0.00052 0.00000 -0.11623 -0.11666 1.01611 D29 0.01894 -0.00007 0.00000 -0.05776 -0.05807 -0.03914 D30 -3.11260 0.00020 0.00000 -0.05254 -0.05356 3.11703 D31 2.70419 -0.00088 0.00000 -0.11664 -0.11463 2.58956 D32 -0.42735 -0.00061 0.00000 -0.11142 -0.11011 -0.53746 D33 -1.93609 -0.00007 0.00000 -0.05600 -0.05402 -1.99011 D34 1.21556 0.00020 0.00000 -0.05078 -0.04951 1.16606 D35 -1.06504 -0.00117 0.00000 -0.10453 -0.10352 -1.16857 D36 1.04791 0.00114 0.00000 -0.09121 -0.09012 0.95778 D37 3.10504 0.00021 0.00000 -0.12111 -0.12081 2.98424 D38 3.01057 -0.00199 0.00000 -0.12949 -0.12825 2.88233 D39 -1.15966 0.00031 0.00000 -0.11617 -0.11485 -1.27451 D40 0.89747 -0.00061 0.00000 -0.14607 -0.14553 0.75194 D41 0.89552 -0.00193 0.00000 -0.10266 -0.10284 0.79268 D42 3.00847 0.00038 0.00000 -0.08934 -0.08944 2.91903 D43 -1.21758 -0.00055 0.00000 -0.11924 -0.12012 -1.33771 D44 -1.14083 -0.00048 0.00000 0.01925 0.02104 -1.11979 D45 1.82254 -0.00041 0.00000 0.04817 0.04950 1.87203 D46 0.60055 -0.00014 0.00000 0.01739 0.01707 0.61762 D47 -2.71927 -0.00008 0.00000 0.04632 0.04553 -2.67375 D48 -2.94972 0.00033 0.00000 0.02269 0.02279 -2.92694 D49 0.01364 0.00040 0.00000 0.05162 0.05124 0.06488 D50 1.12045 0.00118 0.00000 0.00787 0.00636 1.12681 D51 -1.04412 0.00057 0.00000 -0.00666 -0.00732 -1.05144 D52 -3.06090 0.00004 0.00000 -0.00979 -0.01064 -3.07154 D53 -0.63333 0.00184 0.00000 -0.04569 -0.04601 -0.67933 D54 -2.79790 0.00122 0.00000 -0.06022 -0.05969 -2.85759 D55 1.46851 0.00070 0.00000 -0.06335 -0.06301 1.40550 D56 2.90346 0.00091 0.00000 -0.04668 -0.04768 2.85578 D57 0.73889 0.00029 0.00000 -0.06121 -0.06137 0.67752 D58 -1.27788 -0.00023 0.00000 -0.06434 -0.06469 -1.34257 D59 1.16304 -0.00052 0.00000 -0.01823 -0.01875 1.14429 D60 -1.79353 -0.00091 0.00000 -0.04715 -0.04757 -1.84110 D61 -0.58998 -0.00024 0.00000 0.02594 0.02616 -0.56382 D62 2.73664 -0.00063 0.00000 -0.00298 -0.00266 2.73397 D63 2.95161 0.00085 0.00000 0.03694 0.03685 2.98846 D64 -0.00495 0.00046 0.00000 0.00802 0.00803 0.00308 D65 -1.25163 -0.00075 0.00000 -0.02518 -0.02319 -1.27482 D66 2.91316 -0.00089 0.00000 -0.00991 -0.00849 2.90467 D67 0.50680 0.00147 0.00000 -0.04971 -0.04949 0.45730 D68 -1.61160 0.00132 0.00000 -0.03444 -0.03479 -1.64639 D69 -3.02315 0.00008 0.00000 -0.05251 -0.05208 -3.07523 D70 1.14164 -0.00007 0.00000 -0.03725 -0.03738 1.10427 D71 0.02509 -0.00036 0.00000 -0.01181 -0.01143 0.01366 D72 2.98121 0.00005 0.00000 0.01866 0.01867 2.99988 D73 -2.94098 -0.00046 0.00000 -0.03529 -0.03502 -2.97600 D74 0.01514 -0.00005 0.00000 -0.00482 -0.00492 0.01022 D75 0.08065 0.00075 0.00000 0.07031 0.07042 0.15107 D76 2.19566 -0.00018 0.00000 0.02856 0.02855 2.22421 D77 -2.07750 0.00052 0.00000 0.09473 0.09521 -1.98229 D78 2.24984 0.00055 0.00000 0.07461 0.07433 2.32417 D79 -1.91834 -0.00038 0.00000 0.03286 0.03246 -1.88588 D80 0.09169 0.00033 0.00000 0.09903 0.09912 0.19081 D81 -1.99396 0.00033 0.00000 0.06640 0.06633 -1.92763 D82 0.12105 -0.00060 0.00000 0.02464 0.02446 0.14551 D83 2.13108 0.00010 0.00000 0.09082 0.09112 2.22219 Item Value Threshold Converged? Maximum Force 0.024246 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.412023 0.001800 NO RMS Displacement 0.091164 0.001200 NO Predicted change in Energy=-5.394017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.455827 3.408817 -1.935394 2 6 0 -0.910398 1.727150 -0.378474 3 6 0 0.189676 2.621559 -0.431730 4 1 0 -0.867629 0.687494 -0.049023 5 1 0 1.247991 2.361531 -0.315063 6 6 0 -0.184494 3.694681 -1.394602 7 8 0 0.354771 4.709969 -1.803132 8 6 0 -1.917106 2.208247 -1.361359 9 8 0 -3.003147 1.803919 -1.745545 10 6 0 -2.044569 2.141444 1.378356 11 6 0 0.246554 3.605310 1.524256 12 6 0 -2.141516 3.580794 1.285533 13 6 0 -0.946223 4.300048 1.372920 14 1 0 -3.090907 4.061382 1.013869 15 1 0 -0.940571 5.383491 1.175761 16 6 0 -1.022513 1.557827 2.282887 17 6 0 0.299104 2.308850 2.279339 18 1 0 -0.862749 0.476248 2.035966 19 1 0 -1.439601 1.592170 3.328587 20 1 0 0.588485 2.566633 3.336417 21 1 0 1.119689 1.683343 1.843815 22 1 0 1.209346 4.138790 1.450153 23 1 0 -2.909992 1.515272 1.116574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.355737 0.000000 3 C 2.363993 1.418790 0.000000 4 H 3.363030 1.091444 2.237177 0.000000 5 H 3.321583 2.250578 1.096019 2.710908 0.000000 6 C 1.410837 2.330372 1.489536 3.364585 2.234884 7 O 2.233552 3.539422 2.503889 4.555377 2.920163 8 C 1.408426 1.486936 2.339565 2.266344 3.337075 9 O 2.237396 2.500875 3.548064 2.947037 4.519888 10 C 3.596358 2.131767 2.915265 2.352991 3.709051 11 C 3.860814 2.913143 2.190178 3.497179 2.435766 12 C 3.297593 2.778591 3.050177 3.431474 3.941735 13 C 3.463947 3.112630 2.713734 3.883123 3.379602 14 H 3.434745 3.484519 3.863297 4.178016 4.845780 15 H 3.720768 3.973083 3.389655 4.853638 4.018036 16 C 4.626859 2.669097 3.157542 2.493847 3.542665 17 C 4.696135 2.977455 2.731237 3.067789 2.762985 18 H 4.972264 2.719659 3.435037 2.095669 3.679247 19 H 5.568659 3.747076 4.225419 3.543140 4.592522 20 H 5.716684 4.092895 3.789590 4.136742 3.716224 21 H 4.888043 3.010272 2.631212 2.919586 2.266530 22 H 4.370119 3.695023 2.623586 4.297999 2.505221 23 H 3.874870 2.505681 3.637177 2.493007 4.478232 6 7 8 9 10 6 C 0.000000 7 O 1.220046 0.000000 8 C 2.283098 3.408108 0.000000 9 O 3.412177 4.441178 1.220887 0.000000 10 C 3.682624 4.740888 2.743492 3.285049 0.000000 11 C 2.951867 3.507633 3.867814 4.949461 2.722763 12 C 3.320547 4.128721 2.990031 3.617614 1.445595 13 C 2.933578 3.456578 3.576944 4.492930 2.421975 14 H 3.792418 4.497650 3.233207 3.566259 2.216717 15 H 3.167097 3.317432 4.180045 5.059801 3.430849 16 C 4.335015 5.341204 3.808395 4.495746 1.484380 17 C 3.956291 4.736565 4.263378 5.230632 2.516465 18 H 4.752593 5.843409 3.956426 4.543549 2.145233 19 H 5.320185 6.266976 4.754278 5.313787 2.114495 20 H 4.924686 5.573461 5.336246 6.269600 3.308740 21 H 4.029109 4.800603 4.446435 5.467707 3.230950 22 H 3.198852 3.411804 4.626694 5.780070 3.818705 23 H 4.299322 5.421204 2.757932 2.878145 1.099808 11 12 13 14 15 11 C 0.000000 12 C 2.400098 0.000000 13 C 1.388625 1.397744 0.000000 14 H 3.406925 1.098230 2.187589 0.000000 15 H 2.166251 2.168879 1.101251 2.529452 0.000000 16 C 2.525518 2.517793 2.890266 3.486610 3.983485 17 C 1.501240 2.926110 2.517400 4.020566 3.494009 18 H 3.359082 3.440436 3.881758 4.343104 4.982675 19 H 3.186136 2.936219 3.376486 3.765865 4.388372 20 H 2.116529 3.561959 3.035683 4.600698 3.865376 21 H 2.135051 3.814113 3.367028 4.906424 4.287431 22 H 1.103205 3.400991 2.162972 4.323021 2.499344 23 H 3.807656 2.210313 3.417174 2.554594 4.341111 16 17 18 19 20 16 C 0.000000 17 C 1.520105 0.000000 18 H 1.120851 2.183475 0.000000 19 H 1.126335 2.153519 1.802473 0.000000 20 H 2.173231 1.125880 2.857790 2.250060 0.000000 21 H 2.190335 1.119956 2.328962 2.960207 1.813902 22 H 3.512266 2.205622 4.248643 4.126828 2.532812 23 H 2.219161 3.504295 2.473066 2.657248 4.274623 21 22 23 21 H 0.000000 22 H 2.488418 0.000000 23 H 4.098226 4.895209 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 2.162937 0.007895 0.217850 2 6 0 0.267043 0.717841 -0.986752 3 6 0 0.291640 -0.699678 -1.041535 4 1 0 -0.241623 1.371655 -1.697411 5 1 0 -0.043608 -1.326102 -1.876076 6 6 0 1.476086 -1.132665 -0.248864 7 8 0 1.960124 -2.210484 0.055316 8 6 0 1.472882 1.150368 -0.231867 9 8 0 1.956137 2.230674 0.068082 10 6 0 -1.176011 1.321608 0.461520 11 6 0 -1.443762 -1.365920 0.116646 12 6 0 -0.818006 0.449045 1.557062 13 6 0 -0.976404 -0.923751 1.347232 14 1 0 -0.311949 0.846775 2.446908 15 1 0 -0.596526 -1.641324 2.091231 16 6 0 -2.326312 0.943893 -0.397272 17 6 0 -2.411991 -0.546092 -0.685935 18 1 0 -2.302550 1.530386 -1.352136 19 1 0 -3.265415 1.247933 0.145202 20 1 0 -3.440910 -0.921536 -0.425218 21 1 0 -2.235689 -0.759601 -1.771123 22 1 0 -1.439166 -2.443232 -0.120921 23 1 0 -0.887140 2.382467 0.488144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2451194 0.8521367 0.6493301 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 467.7391560240 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) = -0.467014197520E-01 A.U. after 16 cycles Convg = 0.3601D-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 0.000245462 0.000009925 -0.000163763 2 6 0.000808474 0.007249955 0.005346557 3 6 -0.002193255 -0.000240791 0.004064234 4 1 0.001274790 -0.002726005 -0.005944830 5 1 -0.002710913 0.000059490 0.002690001 6 6 -0.001086891 -0.001561899 -0.000134415 7 8 0.000271323 0.000684060 -0.000317036 8 6 0.001647933 0.001342462 0.001302532 9 8 0.000174901 0.000161356 -0.000222570 10 6 0.000622423 0.045538390 -0.010824679 11 6 0.006257624 -0.011942291 -0.002701173 12 6 0.011572290 -0.041786085 0.004416597 13 6 -0.015921865 -0.002111377 -0.001724162 14 1 0.001231023 -0.001022094 -0.000038365 15 1 0.000018509 0.000080362 -0.000047378 16 6 0.000055933 0.001086576 0.006508356 17 6 -0.000462134 0.011507989 -0.005204171 18 1 0.001220272 -0.000859610 0.000760078 19 1 -0.001053491 -0.001245170 0.000762407 20 1 0.000214332 -0.002377629 0.000007687 21 1 0.000150516 -0.002907382 0.001636012 22 1 -0.000672719 -0.000323569 -0.002084186 23 1 -0.001664533 0.001383335 0.001912268 ------------------------------------------------------------------- Cartesian Forces: Max 0.045538390 RMS 0.008474739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042141911 RMS 0.003971184 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 --- -0.06186 -0.00686 0.00280 0.00679 0.00987 Eigenvalues --- 0.01042 0.01389 0.01496 0.01814 0.02006 Eigenvalues --- 0.02085 0.02217 0.02426 0.02593 0.02683 Eigenvalues --- 0.03081 0.03288 0.03422 0.03583 0.03794 Eigenvalues --- 0.04018 0.04081 0.04483 0.04613 0.05285 Eigenvalues --- 0.05604 0.05968 0.06770 0.07702 0.07786 Eigenvalues --- 0.08623 0.08928 0.09973 0.10808 0.11542 Eigenvalues --- 0.12306 0.13497 0.15341 0.16097 0.20757 Eigenvalues --- 0.25624 0.25951 0.27060 0.28581 0.28845 Eigenvalues --- 0.31176 0.32290 0.32669 0.33465 0.33614 Eigenvalues --- 0.34776 0.35661 0.35898 0.36415 0.38103 Eigenvalues --- 0.40947 0.42934 0.46999 0.48611 0.50393 Eigenvalues --- 0.80374 1.10797 1.11561 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D61 1 -0.60625 -0.55398 0.15911 -0.14447 -0.12720 D8 D6 D67 D47 D68 1 0.12701 -0.12208 0.11707 0.11667 0.11252 RFO step: Lambda0=6.082827715D-05 Lambda=-1.02859608D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.09169256 RMS(Int)= 0.00347372 Iteration 2 RMS(Cart)= 0.00477986 RMS(Int)= 0.00093631 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00093629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66610 -0.00182 0.00000 -0.00164 -0.00156 2.66454 R2 2.66154 -0.00164 0.00000 0.00188 0.00242 2.66396 R3 2.68112 -0.00651 0.00000 -0.02730 -0.02872 2.65241 R4 2.06253 0.00085 0.00000 0.00264 0.00264 2.06517 R5 2.80990 -0.00084 0.00000 -0.00977 -0.00950 2.80040 R6 4.02846 -0.00033 0.00000 0.13342 0.13243 4.16088 R7 2.07118 -0.00235 0.00000 -0.00587 -0.00587 2.06530 R8 2.81482 0.00049 0.00000 0.00628 0.00578 2.82060 R9 4.13884 -0.00866 0.00000 -0.08873 -0.08858 4.05026 R10 2.30555 0.00080 0.00000 0.00102 0.00102 2.30657 R11 2.30714 -0.00014 0.00000 0.00013 0.00013 2.30727 R12 2.73178 -0.04214 0.00000 -0.15978 -0.16020 2.57158 R13 2.80507 0.00391 0.00000 0.02521 0.02630 2.83137 R14 2.07834 0.00007 0.00000 0.00660 0.00660 2.08493 R15 2.62412 0.00357 0.00000 -0.00157 -0.00159 2.62253 R16 2.83693 -0.00765 0.00000 -0.02849 -0.02826 2.80867 R17 2.08475 -0.00060 0.00000 -0.00134 -0.00134 2.08341 R18 2.64135 -0.00829 0.00000 -0.00059 -0.00108 2.64027 R19 2.07535 -0.00150 0.00000 0.00436 0.00436 2.07972 R20 2.08106 0.00009 0.00000 -0.00209 -0.00209 2.07898 R21 2.87258 -0.00199 0.00000 0.01610 0.01780 2.89038 R22 2.11810 0.00084 0.00000 0.00252 0.00252 2.12062 R23 2.12846 0.00106 0.00000 -0.00085 -0.00085 2.12761 R24 2.12761 -0.00048 0.00000 0.00183 0.00183 2.12943 R25 2.11641 0.00110 0.00000 0.00560 0.00560 2.12201 A1 1.88769 -0.00192 0.00000 -0.00411 -0.00457 1.88313 A2 2.19129 -0.00036 0.00000 -0.03634 -0.03624 2.15505 A3 1.87147 0.00083 0.00000 0.01232 0.01165 1.88312 A4 1.89752 -0.00154 0.00000 -0.05341 -0.05631 1.84120 A5 2.13442 -0.00098 0.00000 0.02779 0.02850 2.16292 A6 1.52799 0.00349 0.00000 0.07904 0.07941 1.60741 A7 1.69277 -0.00136 0.00000 -0.04123 -0.03952 1.65325 A8 2.20822 0.00085 0.00000 0.01459 0.01349 2.22171 A9 1.85841 -0.00052 0.00000 -0.00495 -0.00396 1.85445 A10 1.84395 -0.00014 0.00000 0.02804 0.02522 1.86917 A11 2.07406 0.00008 0.00000 -0.02378 -0.02384 2.05022 A12 1.55722 -0.00083 0.00000 -0.01937 -0.01786 1.53936 A13 1.83406 0.00042 0.00000 0.01890 0.01956 1.85361 A14 1.90516 0.00095 0.00000 -0.00023 -0.00142 1.90373 A15 2.02479 -0.00058 0.00000 -0.00139 -0.00079 2.02401 A16 2.35315 -0.00037 0.00000 0.00165 0.00224 2.35540 A17 1.90019 0.00067 0.00000 -0.00396 -0.00409 1.89610 A18 2.03240 -0.00063 0.00000 -0.00240 -0.00235 2.03006 A19 2.35056 -0.00004 0.00000 0.00632 0.00639 2.35695 A20 1.74799 -0.00103 0.00000 -0.03193 -0.03168 1.71631 A21 1.63028 0.00286 0.00000 0.03222 0.03105 1.66133 A22 1.68287 0.00037 0.00000 0.00362 0.00420 1.68707 A23 2.06778 0.00159 0.00000 0.00223 0.00174 2.06952 A24 2.09305 -0.00180 0.00000 -0.00253 -0.00288 2.09017 A25 2.05217 -0.00062 0.00000 -0.00075 0.00017 2.05234 A26 1.67607 -0.00481 0.00000 -0.05454 -0.05377 1.62231 A27 1.63304 0.00623 0.00000 0.05647 0.05468 1.68772 A28 1.75166 -0.00155 0.00000 -0.02147 -0.02150 1.73016 A29 2.11407 -0.00343 0.00000 0.00186 0.00174 2.11581 A30 2.09484 0.00351 0.00000 0.00165 -0.00010 2.09474 A31 2.00517 -0.00002 0.00000 0.00532 0.00704 2.01222 A32 2.03868 0.00791 0.00000 0.03840 0.03803 2.07671 A33 2.10548 -0.00429 0.00000 -0.01423 -0.01396 2.09152 A34 2.12886 -0.00356 0.00000 -0.02367 -0.02361 2.10525 A35 2.07592 -0.00298 0.00000 -0.02510 -0.02522 2.05070 A36 2.10287 0.00144 0.00000 0.01614 0.01600 2.11887 A37 2.09377 0.00148 0.00000 0.00611 0.00610 2.09987 A38 1.98555 -0.00218 0.00000 -0.03100 -0.03286 1.95269 A39 1.92122 0.00220 0.00000 0.01636 0.01705 1.93828 A40 1.87421 -0.00025 0.00000 -0.00195 -0.00141 1.87280 A41 1.93083 -0.00115 0.00000 -0.00470 -0.00412 1.92672 A42 1.88499 0.00229 0.00000 0.02925 0.02979 1.91478 A43 1.86161 -0.00081 0.00000 -0.00614 -0.00647 1.85514 A44 1.97949 -0.00210 0.00000 0.00128 -0.00108 1.97841 A45 1.85824 0.00237 0.00000 0.00883 0.00973 1.86798 A46 1.91176 -0.00108 0.00000 0.00346 0.00379 1.91555 A47 1.94120 -0.00100 0.00000 -0.02824 -0.02724 1.91396 A48 1.88039 -0.00046 0.00000 -0.01575 -0.01652 1.86386 A49 3.92069 -0.00310 0.00000 -0.02696 -0.02832 3.89236 A50 2.13336 0.00098 0.00000 0.02046 0.02007 2.15342 D1 0.00470 0.00024 0.00000 0.05147 0.05191 0.05662 D2 3.13479 0.00037 0.00000 0.05379 0.05453 -3.09386 D3 0.03037 -0.00035 0.00000 -0.03582 -0.03647 -0.00610 D4 -3.11817 -0.00027 0.00000 -0.04009 -0.04092 3.12409 D5 0.19056 -0.00218 0.00000 0.07819 0.07811 0.26867 D6 2.76776 -0.00153 0.00000 0.04361 0.04365 2.81141 D7 -1.57132 -0.00134 0.00000 0.07476 0.07507 -1.49625 D8 -2.52136 -0.00077 0.00000 0.05987 0.05961 -2.46175 D9 0.05584 -0.00011 0.00000 0.02529 0.02515 0.08099 D10 1.99994 0.00007 0.00000 0.05643 0.05657 2.05651 D11 1.94910 0.00103 0.00000 0.12274 0.12125 2.07035 D12 -1.75689 0.00169 0.00000 0.08816 0.08679 -1.67009 D13 0.18722 0.00187 0.00000 0.11931 0.11821 0.30543 D14 -0.05518 0.00020 0.00000 0.00513 0.00562 -0.04956 D15 3.09516 0.00010 0.00000 0.01057 0.01134 3.10650 D16 -2.78424 0.00139 0.00000 0.00668 0.00656 -2.77769 D17 0.36610 0.00130 0.00000 0.01212 0.01227 0.37837 D18 1.90167 -0.00177 0.00000 -0.06514 -0.06698 1.83469 D19 -1.23117 -0.00187 0.00000 -0.05970 -0.06127 -1.29244 D20 0.82198 0.00155 0.00000 -0.08211 -0.08003 0.74196 D21 -1.26767 -0.00061 0.00000 -0.08669 -0.08328 -1.35095 D22 2.95152 -0.00048 0.00000 -0.09154 -0.08938 2.86214 D23 3.03624 0.00221 0.00000 -0.10094 -0.10117 2.93507 D24 0.94658 0.00006 0.00000 -0.10552 -0.10442 0.84216 D25 -1.11741 0.00019 0.00000 -0.11038 -0.11053 -1.22794 D26 -1.11343 0.00160 0.00000 -0.06471 -0.06536 -1.17879 D27 3.08011 -0.00055 0.00000 -0.06929 -0.06862 3.01149 D28 1.01611 -0.00042 0.00000 -0.07414 -0.07472 0.94139 D29 -0.03914 -0.00011 0.00000 -0.04774 -0.04801 -0.08715 D30 3.11703 -0.00028 0.00000 -0.05065 -0.05130 3.06573 D31 2.58956 0.00080 0.00000 -0.06505 -0.06497 2.52458 D32 -0.53746 0.00063 0.00000 -0.06795 -0.06826 -0.60572 D33 -1.99011 0.00009 0.00000 -0.08518 -0.08325 -2.07337 D34 1.16606 -0.00008 0.00000 -0.08809 -0.08654 1.07951 D35 -1.16857 0.00368 0.00000 -0.11142 -0.11236 -1.28093 D36 0.95778 0.00055 0.00000 -0.10790 -0.11079 0.84699 D37 2.98424 0.00174 0.00000 -0.09262 -0.09457 2.88967 D38 2.88233 0.00310 0.00000 -0.12581 -0.12544 2.75689 D39 -1.27451 -0.00003 0.00000 -0.12229 -0.12387 -1.39838 D40 0.75194 0.00116 0.00000 -0.10701 -0.10765 0.64430 D41 0.79268 0.00322 0.00000 -0.09771 -0.09751 0.69516 D42 2.91903 0.00008 0.00000 -0.09420 -0.09595 2.82308 D43 -1.33771 0.00127 0.00000 -0.07892 -0.07973 -1.41743 D44 -1.11979 -0.00144 0.00000 -0.01929 -0.01784 -1.13762 D45 1.87203 -0.00135 0.00000 -0.01758 -0.01635 1.85568 D46 0.61762 0.00174 0.00000 0.00048 0.00048 0.61810 D47 -2.67375 0.00183 0.00000 0.00220 0.00196 -2.67179 D48 -2.92694 -0.00065 0.00000 -0.00254 -0.00212 -2.92905 D49 0.06488 -0.00056 0.00000 -0.00082 -0.00063 0.06425 D50 1.12681 -0.00179 0.00000 -0.08807 -0.08833 1.03849 D51 -1.05144 -0.00037 0.00000 -0.07148 -0.07160 -1.12305 D52 -3.07154 -0.00042 0.00000 -0.07168 -0.07209 3.13955 D53 -0.67933 -0.00254 0.00000 -0.07009 -0.06991 -0.74924 D54 -2.85759 -0.00112 0.00000 -0.05350 -0.05318 -2.91078 D55 1.40550 -0.00117 0.00000 -0.05370 -0.05367 1.35183 D56 2.85578 0.00009 0.00000 -0.06671 -0.06665 2.78913 D57 0.67752 0.00151 0.00000 -0.05012 -0.04993 0.62760 D58 -1.34257 0.00146 0.00000 -0.05032 -0.05042 -1.39299 D59 1.14429 0.00236 0.00000 0.02937 0.02819 1.17248 D60 -1.84110 0.00261 0.00000 0.04970 0.04897 -1.79213 D61 -0.56382 -0.00136 0.00000 -0.00377 -0.00315 -0.56698 D62 2.73397 -0.00111 0.00000 0.01655 0.01763 2.75160 D63 2.98846 -0.00156 0.00000 -0.03001 -0.03023 2.95823 D64 0.00308 -0.00130 0.00000 -0.00968 -0.00945 -0.00637 D65 -1.27482 0.00014 0.00000 -0.04928 -0.04943 -1.32425 D66 2.90467 0.00113 0.00000 -0.06033 -0.06015 2.84452 D67 0.45730 -0.00221 0.00000 -0.07818 -0.07854 0.37876 D68 -1.64639 -0.00122 0.00000 -0.08922 -0.08926 -1.73565 D69 -3.07523 -0.00119 0.00000 -0.05397 -0.05418 -3.12941 D70 1.10427 -0.00020 0.00000 -0.06501 -0.06491 1.03936 D71 0.01366 0.00025 0.00000 0.03936 0.03984 0.05350 D72 2.99988 -0.00001 0.00000 0.02008 0.02024 3.02013 D73 -2.97600 0.00020 0.00000 0.03665 0.03739 -2.93860 D74 0.01022 -0.00005 0.00000 0.01736 0.01780 0.02802 D75 0.15107 -0.00041 0.00000 0.09547 0.09477 0.24583 D76 2.22421 0.00050 0.00000 0.10985 0.10905 2.33326 D77 -1.98229 -0.00139 0.00000 0.07501 0.07470 -1.90759 D78 2.32417 -0.00005 0.00000 0.08997 0.08968 2.41385 D79 -1.88588 0.00086 0.00000 0.10435 0.10396 -1.78191 D80 0.19081 -0.00103 0.00000 0.06951 0.06961 0.26042 D81 -1.92763 -0.00033 0.00000 0.09702 0.09706 -1.83057 D82 0.14551 0.00058 0.00000 0.11139 0.11135 0.25686 D83 2.22219 -0.00130 0.00000 0.07655 0.07700 2.29919 Item Value Threshold Converged? Maximum Force 0.042142 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.393963 0.001800 NO RMS Displacement 0.091694 0.001200 NO Predicted change in Energy=-7.701572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.515702 3.387808 -1.925375 2 6 0 -0.845436 1.722893 -0.409642 3 6 0 0.178973 2.682072 -0.434859 4 1 0 -0.696078 0.689808 -0.086022 5 1 0 1.255488 2.502930 -0.375865 6 6 0 -0.289231 3.769481 -1.343798 7 8 0 0.146295 4.858620 -1.681316 8 6 0 -1.888189 2.144870 -1.374346 9 8 0 -2.947505 1.676977 -1.761198 10 6 0 -2.047664 2.193100 1.374083 11 6 0 0.283412 3.544017 1.524707 12 6 0 -2.080216 3.546794 1.238862 13 6 0 -0.887853 4.266936 1.347300 14 1 0 -3.006295 4.042068 0.909825 15 1 0 -0.868571 5.345128 1.129464 16 6 0 -1.082043 1.593404 2.350218 17 6 0 0.291420 2.262556 2.277592 18 1 0 -0.986344 0.486246 2.194184 19 1 0 -1.517432 1.730857 3.379372 20 1 0 0.658117 2.493294 3.317821 21 1 0 1.033473 1.553611 1.821851 22 1 0 1.260498 4.048005 1.442302 23 1 0 -2.930743 1.593496 1.094951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.349180 0.000000 3 C 2.364661 1.403594 0.000000 4 H 3.366632 1.092841 2.203751 0.000000 5 H 3.295980 2.241312 1.092912 2.679558 0.000000 6 C 1.410012 2.317442 1.492597 3.351405 2.219731 7 O 2.232730 3.526113 2.508403 4.542417 2.912694 8 C 1.409708 1.481908 2.333320 2.279937 3.317812 9 O 2.236953 2.499501 3.541787 2.974835 4.501832 10 C 3.549188 2.201845 2.910202 2.493708 3.750883 11 C 3.894134 2.886607 2.143305 3.420579 2.375072 12 C 3.218128 2.751157 2.941602 3.439989 3.850183 13 C 3.446369 3.092054 2.612662 3.858372 3.267250 14 H 3.269294 3.433494 3.715333 4.191237 4.710068 15 H 3.685366 3.935730 3.261338 4.814475 3.854313 16 C 4.657107 2.773009 3.245307 2.626922 3.704432 17 C 4.711349 2.967306 2.747004 3.005888 2.833379 18 H 5.066562 2.886012 3.618216 2.307604 3.962067 19 H 5.557502 3.848151 4.281467 3.710439 4.731488 20 H 5.746020 4.092453 3.787853 4.083204 3.741692 21 H 4.889199 2.922074 2.663895 2.716152 2.404257 22 H 4.414113 3.642911 2.561094 4.176296 2.386003 23 H 3.787383 2.574694 3.632582 2.684228 4.529338 6 7 8 9 10 6 C 0.000000 7 O 1.220584 0.000000 8 C 2.279684 3.405554 0.000000 9 O 3.408697 4.438562 1.220954 0.000000 10 C 3.600547 4.610197 2.753474 3.302435 0.000000 11 C 2.933782 3.467790 3.883037 4.972106 2.698440 12 C 3.150769 3.899446 2.971721 3.639885 1.360821 13 C 2.801396 3.254546 3.593215 4.540133 2.376273 14 H 3.540559 4.161682 3.172848 3.568120 2.133822 15 H 2.989201 3.027727 4.189312 5.112066 3.374223 16 C 4.360003 5.331390 3.850502 4.515603 1.498299 17 C 3.965154 4.736408 4.254550 5.210121 2.508479 18 H 4.876774 5.951473 4.037173 4.572641 2.170787 19 H 5.288932 6.177495 4.786094 5.336053 2.125088 20 H 4.925121 5.554107 5.349907 6.281983 3.345069 21 H 4.084233 4.897178 4.370512 5.357391 3.178498 22 H 3.200248 3.414020 4.633536 5.795815 3.793318 23 H 4.202380 5.276065 2.736487 2.857418 1.103299 11 12 13 14 15 11 C 0.000000 12 C 2.380851 0.000000 13 C 1.387785 1.397173 0.000000 14 H 3.383535 1.100539 2.174798 0.000000 15 H 2.174232 2.171187 1.100146 2.513179 0.000000 16 C 2.520085 2.459105 2.862050 3.431244 3.951107 17 C 1.486284 2.890135 2.504729 3.989032 3.487983 18 H 3.377934 3.387646 3.875633 4.286450 4.975563 19 H 3.157589 2.862889 3.310193 3.695548 4.306513 20 H 2.111795 3.595886 3.069004 4.650276 3.905463 21 H 2.147697 3.742688 3.358396 4.831557 4.297997 22 H 1.102494 3.384224 2.161567 4.299895 2.512635 23 H 3.784180 2.135294 3.374072 2.456723 4.281178 16 17 18 19 20 16 C 0.000000 17 C 1.529522 0.000000 18 H 1.122186 2.189729 0.000000 19 H 1.125883 2.183705 1.798827 0.000000 20 H 2.184998 1.126847 2.827552 2.306103 0.000000 21 H 2.180863 1.122919 2.314641 2.994062 1.806052 22 H 3.512389 2.196509 4.277821 4.103451 2.509495 23 H 2.234589 3.496944 2.492991 2.689776 4.316330 21 22 23 21 H 0.000000 22 H 2.533298 0.000000 23 H 4.030507 4.869474 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 2.170395 -0.013239 0.192845 2 6 0 0.289223 0.728997 -1.002531 3 6 0 0.275251 -0.673437 -1.057832 4 1 0 -0.229920 1.365869 -1.723078 5 1 0 -0.025616 -1.299939 -1.901295 6 6 0 1.431728 -1.135467 -0.235072 7 8 0 1.858068 -2.222802 0.119558 8 6 0 1.499132 1.143145 -0.253763 9 8 0 2.001980 2.212911 0.051966 10 6 0 -1.113408 1.268159 0.606832 11 6 0 -1.488644 -1.326943 -0.030524 12 6 0 -0.744207 0.324180 1.514811 13 6 0 -0.961439 -1.023451 1.216832 14 1 0 -0.158285 0.615249 2.399774 15 1 0 -0.570043 -1.808930 1.880273 16 6 0 -2.349566 1.034937 -0.207061 17 6 0 -2.436674 -0.406534 -0.711058 18 1 0 -2.407896 1.753933 -1.066679 19 1 0 -3.232951 1.260212 0.453618 20 1 0 -3.473592 -0.810179 -0.533135 21 1 0 -2.265453 -0.429842 -1.820601 22 1 0 -1.516153 -2.372856 -0.378088 23 1 0 -0.772017 2.310003 0.730455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2668907 0.8617170 0.6528616 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 469.3546475585 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) = -0.465592158374E-01 A.U. after 15 cycles Convg = 0.6077D-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 0.000423231 0.001234612 0.000729377 2 6 0.006662576 -0.003201280 0.002131584 3 6 0.003474815 -0.000725660 -0.008709502 4 1 -0.005043900 -0.000158966 -0.001008548 5 1 0.000843558 -0.001807837 0.004694761 6 6 -0.001369470 0.003369019 -0.003936834 7 8 0.000468173 -0.000939961 -0.000293516 8 6 -0.002187974 0.000642056 0.002264606 9 8 0.000917991 -0.000105307 -0.000487843 10 6 -0.000927262 -0.036606729 0.011716211 11 6 0.004579961 0.005447726 0.000936930 12 6 -0.010440420 0.029783526 -0.003245114 13 6 0.001750074 0.004927292 0.000807491 14 1 -0.000061149 0.003111683 -0.001677548 15 1 0.000681033 0.000223338 -0.000347051 16 6 0.002598534 0.000996812 -0.005382652 17 6 -0.003665290 -0.005028044 0.002648846 18 1 0.000526344 0.001472098 -0.001124907 19 1 0.000628530 0.000491867 -0.000475809 20 1 -0.001331376 -0.001758235 -0.000204254 21 1 0.000046836 0.000307052 0.000033368 22 1 0.000341577 0.000816872 -0.000454517 23 1 0.001083608 -0.002491932 0.001384920 ------------------------------------------------------------------- Cartesian Forces: Max 0.036606729 RMS 0.006509149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033569619 RMS 0.003247228 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 --- -0.06196 -0.00673 0.00321 0.00679 0.01000 Eigenvalues --- 0.01054 0.01391 0.01482 0.01814 0.01996 Eigenvalues --- 0.02141 0.02218 0.02419 0.02608 0.02800 Eigenvalues --- 0.03077 0.03293 0.03424 0.03572 0.03797 Eigenvalues --- 0.04071 0.04089 0.04513 0.04629 0.05425 Eigenvalues --- 0.05606 0.06063 0.06802 0.07742 0.07849 Eigenvalues --- 0.08634 0.08909 0.09878 0.10808 0.11523 Eigenvalues --- 0.12326 0.13526 0.15347 0.16141 0.20825 Eigenvalues --- 0.25612 0.25947 0.28225 0.28612 0.28860 Eigenvalues --- 0.31172 0.32289 0.32786 0.33609 0.33654 Eigenvalues --- 0.35234 0.35638 0.36022 0.36391 0.38794 Eigenvalues --- 0.41016 0.43982 0.47005 0.48705 0.50466 Eigenvalues --- 0.80667 1.10797 1.11561 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D61 1 0.60338 0.55638 -0.15771 0.14662 0.12891 D8 D6 D67 D47 D68 1 -0.12564 0.12216 -0.11909 -0.11712 -0.11515 RFO step: Lambda0=1.290819397D-05 Lambda=-6.94903515D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.08733278 RMS(Int)= 0.00400545 Iteration 2 RMS(Cart)= 0.00517083 RMS(Int)= 0.00102316 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00102305 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00102305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66454 -0.00024 0.00000 -0.01402 -0.01348 2.65106 R2 2.66396 0.00215 0.00000 0.00969 0.01045 2.67442 R3 2.65241 0.00358 0.00000 -0.01242 -0.01428 2.63813 R4 2.06517 -0.00084 0.00000 -0.00624 -0.00624 2.05893 R5 2.80040 0.00047 0.00000 0.00145 0.00137 2.80177 R6 4.16088 0.00255 0.00000 0.04325 0.04349 4.20437 R7 2.06530 0.00138 0.00000 0.00298 0.00298 2.06829 R8 2.82060 0.00334 0.00000 0.01749 0.01712 2.83772 R9 4.05026 0.00408 0.00000 -0.08464 -0.08579 3.96447 R10 2.30657 -0.00059 0.00000 -0.00098 -0.00098 2.30559 R11 2.30727 -0.00060 0.00000 -0.00076 -0.00076 2.30650 R12 2.57158 0.03357 0.00000 0.13190 0.13243 2.70400 R13 2.83137 -0.00462 0.00000 -0.03544 -0.03543 2.79594 R14 2.08493 0.00014 0.00000 -0.00544 -0.00544 2.07950 R15 2.62253 0.00584 0.00000 0.02615 0.02702 2.64956 R16 2.80867 0.00691 0.00000 0.00431 0.00410 2.81277 R17 2.08341 0.00071 0.00000 -0.00036 -0.00036 2.08306 R18 2.64027 0.00557 0.00000 0.00207 0.00361 2.64389 R19 2.07972 0.00195 0.00000 0.00069 0.00069 2.08041 R20 2.07898 0.00030 0.00000 0.00235 0.00235 2.08132 R21 2.89038 -0.00216 0.00000 -0.02279 -0.02313 2.86725 R22 2.12062 -0.00125 0.00000 -0.00268 -0.00268 2.11795 R23 2.12761 -0.00062 0.00000 0.00448 0.00448 2.13209 R24 2.12943 -0.00098 0.00000 -0.00326 -0.00326 2.12617 R25 2.12201 -0.00018 0.00000 0.01432 0.01432 2.13633 A1 1.88313 0.00123 0.00000 -0.00128 -0.00115 1.88197 A2 2.15505 0.00181 0.00000 0.08569 0.08688 2.24193 A3 1.88312 -0.00122 0.00000 -0.00469 -0.00460 1.87852 A4 1.84120 0.00294 0.00000 0.05067 0.04796 1.88916 A5 2.16292 -0.00051 0.00000 -0.06509 -0.06731 2.09561 A6 1.60741 -0.00327 0.00000 -0.02804 -0.03267 1.57474 A7 1.65325 0.00048 0.00000 -0.06782 -0.06642 1.58682 A8 2.22171 -0.00179 0.00000 -0.02759 -0.02857 2.19314 A9 1.85445 0.00078 0.00000 0.00537 0.00647 1.86092 A10 1.86917 -0.00064 0.00000 -0.05787 -0.06000 1.80917 A11 2.05022 0.00133 0.00000 0.02666 0.02659 2.07681 A12 1.53936 0.00005 0.00000 -0.01022 -0.01159 1.52777 A13 1.85361 0.00002 0.00000 0.06936 0.06970 1.92331 A14 1.90373 -0.00128 0.00000 -0.00370 -0.00469 1.89904 A15 2.02401 0.00102 0.00000 0.01292 0.01330 2.03731 A16 2.35540 0.00026 0.00000 -0.00902 -0.00863 2.34677 A17 1.89610 0.00054 0.00000 0.00384 0.00321 1.89931 A18 2.03006 -0.00037 0.00000 -0.00934 -0.00919 2.02087 A19 2.35695 -0.00016 0.00000 0.00582 0.00597 2.36292 A20 1.71631 0.00087 0.00000 0.00572 0.00417 1.72048 A21 1.66133 -0.00391 0.00000 -0.05594 -0.05587 1.60546 A22 1.68707 0.00125 0.00000 0.03386 0.03372 1.72079 A23 2.06952 -0.00003 0.00000 -0.01829 -0.01919 2.05033 A24 2.09017 0.00062 0.00000 0.01184 0.01218 2.10234 A25 2.05234 0.00009 0.00000 0.01260 0.01326 2.06560 A26 1.62231 0.00439 0.00000 0.03061 0.03005 1.65236 A27 1.68772 -0.00531 0.00000 -0.03895 -0.03861 1.64911 A28 1.73016 0.00036 0.00000 0.00522 0.00513 1.73529 A29 2.11581 0.00074 0.00000 -0.00695 -0.00808 2.10773 A30 2.09474 -0.00190 0.00000 0.01550 0.01598 2.11071 A31 2.01222 0.00129 0.00000 -0.00782 -0.00732 2.00490 A32 2.07671 -0.00629 0.00000 -0.02915 -0.03008 2.04662 A33 2.09152 0.00589 0.00000 0.04458 0.04433 2.13585 A34 2.10525 0.00027 0.00000 -0.02067 -0.02031 2.08494 A35 2.05070 0.00133 0.00000 0.01784 0.01743 2.06813 A36 2.11887 -0.00136 0.00000 -0.03123 -0.03078 2.08808 A37 2.09987 0.00006 0.00000 0.01214 0.01210 2.11197 A38 1.95269 0.00264 0.00000 -0.00939 -0.01170 1.94100 A39 1.93828 -0.00134 0.00000 -0.00015 0.00009 1.93836 A40 1.87280 -0.00022 0.00000 0.00036 0.00138 1.87418 A41 1.92672 -0.00061 0.00000 -0.00371 -0.00235 1.92437 A42 1.91478 -0.00153 0.00000 -0.00351 -0.00360 1.91119 A43 1.85514 0.00096 0.00000 0.01787 0.01752 1.87266 A44 1.97841 0.00291 0.00000 0.02669 0.02396 2.00236 A45 1.86798 0.00045 0.00000 0.06442 0.06520 1.93318 A46 1.91555 -0.00154 0.00000 -0.04607 -0.04694 1.86861 A47 1.91396 -0.00111 0.00000 -0.00711 -0.00618 1.90778 A48 1.86386 0.00034 0.00000 -0.05636 -0.05851 1.80535 A49 3.89236 0.00180 0.00000 0.01958 0.01778 3.91014 A50 2.15342 -0.00028 0.00000 0.03212 0.03248 2.18590 D1 0.05662 -0.00061 0.00000 0.02150 0.02139 0.07801 D2 -3.09386 -0.00037 0.00000 0.04019 0.04072 -3.05314 D3 -0.00610 0.00037 0.00000 -0.02449 -0.02466 -0.03076 D4 3.12409 0.00115 0.00000 -0.00119 -0.00133 3.12277 D5 0.26867 -0.00160 0.00000 -0.00612 -0.00573 0.26294 D6 2.81141 -0.00040 0.00000 0.01331 0.01364 2.82505 D7 -1.49625 -0.00031 0.00000 0.06877 0.06824 -1.42801 D8 -2.46175 -0.00156 0.00000 -0.02382 -0.02384 -2.48559 D9 0.08099 -0.00036 0.00000 -0.00439 -0.00447 0.07652 D10 2.05651 -0.00027 0.00000 0.05107 0.05013 2.10664 D11 2.07035 -0.00279 0.00000 0.03350 0.03368 2.10403 D12 -1.67009 -0.00159 0.00000 0.05293 0.05305 -1.61704 D13 0.30543 -0.00150 0.00000 0.10839 0.10766 0.41309 D14 -0.04956 0.00002 0.00000 0.01777 0.01788 -0.03168 D15 3.10650 -0.00098 0.00000 -0.01164 -0.01188 3.09462 D16 -2.77769 -0.00061 0.00000 -0.04412 -0.04165 -2.81933 D17 0.37837 -0.00161 0.00000 -0.07352 -0.07141 0.30696 D18 1.83469 0.00310 0.00000 0.04616 0.04453 1.87922 D19 -1.29244 0.00211 0.00000 0.01675 0.01477 -1.27767 D20 0.74196 0.00001 0.00000 -0.11846 -0.11975 0.62221 D21 -1.35095 0.00074 0.00000 -0.08836 -0.08930 -1.44025 D22 2.86214 0.00116 0.00000 -0.09666 -0.09725 2.76489 D23 2.93507 0.00146 0.00000 -0.02506 -0.02644 2.90863 D24 0.84216 0.00219 0.00000 0.00504 0.00401 0.84617 D25 -1.22794 0.00260 0.00000 -0.00326 -0.00394 -1.23188 D26 -1.17879 0.00059 0.00000 -0.10104 -0.10001 -1.27880 D27 3.01149 0.00132 0.00000 -0.07094 -0.06956 2.94193 D28 0.94139 0.00173 0.00000 -0.07924 -0.07751 0.86388 D29 -0.08715 0.00061 0.00000 -0.01092 -0.01088 -0.09803 D30 3.06573 0.00030 0.00000 -0.03484 -0.03524 3.03049 D31 2.52458 0.00044 0.00000 -0.01467 -0.01466 2.50992 D32 -0.60572 0.00013 0.00000 -0.03859 -0.03902 -0.64474 D33 -2.07337 0.00098 0.00000 0.02127 0.02295 -2.05042 D34 1.07951 0.00067 0.00000 -0.00265 -0.00140 1.07811 D35 -1.28093 -0.00204 0.00000 -0.09048 -0.08827 -1.36919 D36 0.84699 -0.00125 0.00000 -0.09754 -0.09713 0.74986 D37 2.88967 -0.00111 0.00000 -0.11388 -0.11264 2.77702 D38 2.75689 -0.00003 0.00000 -0.04539 -0.04475 2.71214 D39 -1.39838 0.00076 0.00000 -0.05244 -0.05361 -1.45199 D40 0.64430 0.00090 0.00000 -0.06878 -0.06913 0.57517 D41 0.69516 -0.00144 0.00000 -0.07844 -0.07868 0.61648 D42 2.82308 -0.00064 0.00000 -0.08550 -0.08755 2.73553 D43 -1.41743 -0.00051 0.00000 -0.10184 -0.10306 -1.52049 D44 -1.13762 0.00258 0.00000 0.07611 0.07638 -1.06124 D45 1.85568 0.00153 0.00000 0.03449 0.03355 1.88923 D46 0.61810 -0.00148 0.00000 0.00962 0.00967 0.62776 D47 -2.67179 -0.00253 0.00000 -0.03200 -0.03317 -2.70496 D48 -2.92905 0.00039 0.00000 0.02915 0.02986 -2.89919 D49 0.06425 -0.00066 0.00000 -0.01247 -0.01298 0.05127 D50 1.03849 0.00047 0.00000 -0.11950 -0.11843 0.92006 D51 -1.12305 0.00033 0.00000 -0.10768 -0.10699 -1.23003 D52 3.13955 0.00002 0.00000 -0.12919 -0.12886 3.01069 D53 -0.74924 0.00173 0.00000 -0.08991 -0.08881 -0.83805 D54 -2.91078 0.00158 0.00000 -0.07809 -0.07737 -2.98814 D55 1.35183 0.00128 0.00000 -0.09960 -0.09924 1.25259 D56 2.78913 -0.00022 0.00000 -0.10905 -0.10852 2.68061 D57 0.62760 -0.00037 0.00000 -0.09723 -0.09708 0.53051 D58 -1.39299 -0.00068 0.00000 -0.11874 -0.11895 -1.51194 D59 1.17248 -0.00164 0.00000 0.01536 0.01445 1.18693 D60 -1.79213 -0.00181 0.00000 0.02185 0.02082 -1.77131 D61 -0.56698 0.00176 0.00000 0.04330 0.04264 -0.52434 D62 2.75160 0.00160 0.00000 0.04979 0.04901 2.80061 D63 2.95823 0.00109 0.00000 0.04268 0.04241 3.00065 D64 -0.00637 0.00092 0.00000 0.04918 0.04878 0.04241 D65 -1.32425 -0.00051 0.00000 -0.12338 -0.12304 -1.44729 D66 2.84452 -0.00069 0.00000 -0.12661 -0.12637 2.71814 D67 0.37876 0.00152 0.00000 -0.11288 -0.11296 0.26580 D68 -1.73565 0.00133 0.00000 -0.11612 -0.11630 -1.85195 D69 -3.12941 0.00151 0.00000 -0.10744 -0.10786 3.04592 D70 1.03936 0.00132 0.00000 -0.11067 -0.11119 0.92817 D71 0.05350 -0.00022 0.00000 0.02002 0.01908 0.07258 D72 3.02013 -0.00021 0.00000 0.00898 0.00809 3.02821 D73 -2.93860 0.00036 0.00000 0.05628 0.05491 -2.88369 D74 0.02802 0.00037 0.00000 0.04524 0.04391 0.07194 D75 0.24583 -0.00021 0.00000 0.13556 0.13670 0.38254 D76 2.33326 0.00121 0.00000 0.20285 0.20197 2.53523 D77 -1.90759 0.00008 0.00000 0.10345 0.10422 -1.80337 D78 2.41385 -0.00049 0.00000 0.12585 0.12678 2.54063 D79 -1.78191 0.00093 0.00000 0.19314 0.19205 -1.58986 D80 0.26042 -0.00020 0.00000 0.09374 0.09430 0.35472 D81 -1.83057 -0.00059 0.00000 0.14335 0.14460 -1.68597 D82 0.25686 0.00083 0.00000 0.21064 0.20987 0.46673 D83 2.29919 -0.00031 0.00000 0.11124 0.11212 2.41131 Item Value Threshold Converged? Maximum Force 0.033570 0.000450 NO RMS Force 0.003247 0.000300 NO Maximum Displacement 0.432099 0.001800 NO RMS Displacement 0.087869 0.001200 NO Predicted change in Energy=-5.662563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.518526 3.300641 -1.933340 2 6 0 -0.736151 1.746928 -0.343076 3 6 0 0.218277 2.762449 -0.424963 4 1 0 -0.610390 0.726327 0.016992 5 1 0 1.301989 2.626761 -0.353807 6 6 0 -0.325889 3.787579 -1.377834 7 8 0 0.033075 4.897424 -1.735527 8 6 0 -1.816008 2.066723 -1.307358 9 8 0 -2.845431 1.521246 -1.671341 10 6 0 -2.083990 2.194418 1.369545 11 6 0 0.279336 3.542982 1.521379 12 6 0 -2.111627 3.620247 1.252443 13 6 0 -0.893858 4.297386 1.378776 14 1 0 -3.000190 4.165568 0.898783 15 1 0 -0.825524 5.381128 1.194681 16 6 0 -1.132346 1.607401 2.338489 17 6 0 0.251509 2.209680 2.182459 18 1 0 -1.084784 0.492767 2.231473 19 1 0 -1.524990 1.828616 3.372826 20 1 0 0.705478 2.264637 3.210460 21 1 0 0.919106 1.476689 1.639267 22 1 0 1.270181 4.025075 1.491524 23 1 0 -2.950872 1.592298 1.058261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356920 0.000000 3 C 2.362485 1.396037 0.000000 4 H 3.354937 1.089537 2.242277 0.000000 5 H 3.302173 2.219963 1.094489 2.721459 0.000000 6 C 1.402882 2.324499 1.501656 3.376054 2.246356 7 O 2.235243 3.529342 2.511970 4.569838 2.945370 8 C 1.415240 1.482633 2.323999 2.236980 3.308294 9 O 2.235077 2.502855 3.532753 2.911662 4.489895 10 C 3.528814 2.224857 2.973777 2.481166 3.823836 11 C 3.902066 2.780867 2.097906 3.314867 2.324135 12 C 3.256244 2.819032 2.996324 3.486377 3.901260 13 C 3.514800 3.081312 2.616553 3.832397 3.258002 14 H 3.311245 3.538065 3.752275 4.279845 4.737684 15 H 3.820104 3.947163 3.251192 4.806289 3.809287 16 C 4.611368 2.714264 3.285572 2.537336 3.770085 17 C 4.611184 2.750989 2.665578 2.762689 2.776708 18 H 5.041622 2.884921 3.729085 2.276735 4.115129 19 H 5.506569 3.799588 4.281849 3.648720 4.745170 20 H 5.698963 3.869617 3.701552 3.781024 3.631936 21 H 4.693865 2.596649 2.530886 2.352483 2.332725 22 H 4.475643 3.546981 2.524609 4.073393 2.315499 23 H 3.730915 2.625385 3.689540 2.704071 4.599008 6 7 8 9 10 6 C 0.000000 7 O 1.220064 0.000000 8 C 2.277447 3.408124 0.000000 9 O 3.401544 4.437172 1.220549 0.000000 10 C 3.630037 4.629220 2.693312 3.206234 0.000000 11 C 2.971794 3.535901 3.817272 4.903575 2.725251 12 C 3.183585 3.893442 3.008889 3.673253 1.430897 13 C 2.860313 3.304260 3.611307 4.562763 2.416397 14 H 3.532384 4.083613 3.267184 3.690789 2.224066 15 H 3.067062 3.091485 4.269256 5.214671 3.430662 16 C 4.383446 5.364705 3.737722 4.361286 1.479550 17 C 3.936856 4.756289 4.058804 4.991668 2.472978 18 H 4.945584 6.032221 3.941491 4.403363 2.153357 19 H 5.276756 6.159580 4.695265 5.223185 2.111736 20 H 4.943229 5.643269 5.177620 6.082234 3.342908 21 H 3.999140 4.886277 4.063445 5.013367 3.099431 22 H 3.291968 3.564446 4.603634 5.762910 3.823173 23 H 4.200517 5.256714 2.666298 2.732561 1.100422 11 12 13 14 15 11 C 0.000000 12 C 2.407281 0.000000 13 C 1.402086 1.399085 0.000000 14 H 3.395663 1.100906 2.164348 0.000000 15 H 2.169384 2.181307 1.101389 2.508847 0.000000 16 C 2.531203 2.487978 2.865998 3.479340 3.955180 17 C 1.488454 2.905003 2.513222 4.005854 3.491960 18 H 3.415973 3.434245 3.903673 4.351357 5.003821 19 H 3.102016 2.837272 3.235644 3.709239 4.225389 20 H 2.160731 3.688847 3.169386 4.763336 4.014954 21 H 2.166280 3.732267 3.363186 4.810329 4.299539 22 H 1.102305 3.414333 2.184016 4.313600 2.513757 23 H 3.801828 2.203319 3.413435 2.578678 4.346372 16 17 18 19 20 16 C 0.000000 17 C 1.517281 0.000000 18 H 1.120769 2.176206 0.000000 19 H 1.128255 2.172127 1.811342 0.000000 20 H 2.137731 1.125120 2.702402 2.278479 0.000000 21 H 2.171279 1.130495 2.309628 3.017066 1.770635 22 H 3.512070 2.193340 4.309360 4.022029 2.524436 23 H 2.224016 3.449671 2.463266 2.728772 4.295684 21 22 23 21 H 0.000000 22 H 2.576694 0.000000 23 H 3.915056 4.891156 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 2.162961 0.132179 0.176184 2 6 0 0.199604 0.688117 -1.003323 3 6 0 0.325780 -0.701312 -1.053204 4 1 0 -0.366262 1.341329 -1.666799 5 1 0 0.060780 -1.335867 -1.904685 6 6 0 1.532232 -1.052883 -0.231106 7 8 0 2.037095 -2.099247 0.141441 8 6 0 1.364620 1.218262 -0.255068 9 8 0 1.772954 2.328979 0.043780 10 6 0 -1.161301 1.203845 0.679516 11 6 0 -1.417863 -1.391147 -0.112434 12 6 0 -0.767742 0.176687 1.594680 13 6 0 -0.949957 -1.149202 1.186939 14 1 0 -0.180476 0.388423 2.501477 15 1 0 -0.572728 -1.986654 1.794748 16 6 0 -2.362429 0.956936 -0.148368 17 6 0 -2.311681 -0.415280 -0.793806 18 1 0 -2.481852 1.749897 -0.931359 19 1 0 -3.259874 1.019986 0.532497 20 1 0 -3.367830 -0.801226 -0.832421 21 1 0 -2.032007 -0.305620 -1.883657 22 1 0 -1.450974 -2.414218 -0.521465 23 1 0 -0.840436 2.244529 0.837475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492601 0.8731849 0.6636115 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 469.7866238105 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) = -0.427455270480E-01 A.U. after 16 cycles Convg = 0.3697D-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 -0.002244516 0.000124086 0.001519719 2 6 -0.020583393 -0.007995032 -0.003106748 3 6 0.012166082 0.007486109 -0.001611262 4 1 0.002264409 -0.001113004 -0.000572122 5 1 0.001503136 0.000178706 -0.000197194 6 6 0.002234048 -0.001096893 0.002971904 7 8 0.000939189 -0.000737828 -0.001287861 8 6 0.000644718 0.001552878 -0.003586616 9 8 -0.000854019 -0.000458949 0.000074946 10 6 -0.004073360 0.039843333 -0.008657838 11 6 -0.005935424 0.001252672 -0.000900860 12 6 0.007334487 -0.031456557 0.000915611 13 6 0.000123107 -0.005925214 0.001118345 14 1 -0.000220406 -0.004031399 0.001595492 15 1 -0.001303704 -0.000488848 0.000464758 16 6 -0.000822937 0.001020241 0.000432660 17 6 0.009490948 -0.009731736 0.010704212 18 1 0.000111989 -0.000323004 0.000395323 19 1 0.000783597 -0.001415882 -0.000299283 20 1 0.000845344 0.005967575 0.000877783 21 1 -0.001253886 0.003829389 -0.001068845 22 1 -0.001147885 0.002330714 -0.000163067 23 1 -0.000001525 0.001188643 0.000380944 ------------------------------------------------------------------- Cartesian Forces: Max 0.039843333 RMS 0.007556810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035354609 RMS 0.003661132 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 --- -0.06174 -0.00636 0.00369 0.00697 0.01007 Eigenvalues --- 0.01062 0.01391 0.01522 0.01829 0.02086 Eigenvalues --- 0.02195 0.02274 0.02416 0.02641 0.02998 Eigenvalues --- 0.03183 0.03282 0.03422 0.03584 0.03771 Eigenvalues --- 0.04056 0.04129 0.04485 0.04640 0.05373 Eigenvalues --- 0.05559 0.06146 0.06831 0.07663 0.07844 Eigenvalues --- 0.08619 0.08852 0.09871 0.10783 0.11382 Eigenvalues --- 0.12298 0.13499 0.15340 0.15914 0.20781 Eigenvalues --- 0.25565 0.25936 0.28322 0.28700 0.29311 Eigenvalues --- 0.31185 0.32287 0.32897 0.33608 0.33964 Eigenvalues --- 0.35329 0.35546 0.36139 0.36373 0.39299 Eigenvalues --- 0.40974 0.45022 0.46949 0.48549 0.50342 Eigenvalues --- 0.80635 1.10797 1.11561 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D61 1 0.59750 0.55802 -0.15968 0.14806 0.13049 D6 D8 D67 D68 D47 1 0.12741 -0.12672 -0.12390 -0.11936 -0.11847 RFO step: Lambda0=4.048661875D-05 Lambda=-1.00304415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.05375564 RMS(Int)= 0.00395261 Iteration 2 RMS(Cart)= 0.00365168 RMS(Int)= 0.00116209 Iteration 3 RMS(Cart)= 0.00002291 RMS(Int)= 0.00116183 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00116183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65106 0.00237 0.00000 0.00566 0.00575 2.65681 R2 2.67442 -0.00041 0.00000 -0.00361 -0.00355 2.67087 R3 2.63813 0.01229 0.00000 0.06795 0.06869 2.70682 R4 2.05893 0.00111 0.00000 -0.00039 -0.00039 2.05854 R5 2.80177 0.00134 0.00000 0.00074 0.00069 2.80246 R6 4.20437 -0.00091 0.00000 -0.07190 -0.07258 4.13179 R7 2.06829 0.00145 0.00000 0.00098 0.00098 2.06926 R8 2.83772 -0.00252 0.00000 -0.01457 -0.01457 2.82315 R9 3.96447 0.00361 0.00000 0.12133 0.12226 4.08673 R10 2.30559 -0.00002 0.00000 0.00094 0.00094 2.30652 R11 2.30650 0.00090 0.00000 0.00147 0.00147 2.30798 R12 2.70400 -0.03535 0.00000 -0.09035 -0.09000 2.61401 R13 2.79594 0.00787 0.00000 0.02912 0.02949 2.82544 R14 2.07950 -0.00076 0.00000 0.00034 0.00034 2.07984 R15 2.64956 -0.00583 0.00000 -0.02515 -0.02569 2.62387 R16 2.81277 0.00072 0.00000 0.03809 0.03694 2.84971 R17 2.08306 -0.00001 0.00000 0.00284 0.00284 2.08589 R18 2.64389 -0.00294 0.00000 -0.00759 -0.00777 2.63612 R19 2.08041 -0.00233 0.00000 -0.00109 -0.00109 2.07932 R20 2.08132 -0.00064 0.00000 0.00122 0.00122 2.08255 R21 2.86725 0.00333 0.00000 0.00739 0.00737 2.87461 R22 2.11795 0.00029 0.00000 -0.00373 -0.00373 2.11421 R23 2.13209 -0.00082 0.00000 -0.00092 -0.00092 2.13117 R24 2.12617 0.00143 0.00000 -0.01058 -0.01058 2.11559 R25 2.13633 -0.00271 0.00000 -0.01873 -0.01873 2.11760 A1 1.88197 0.00188 0.00000 0.00864 0.00855 1.89053 A2 2.24193 -0.00101 0.00000 -0.01736 -0.01718 2.22475 A3 1.87852 -0.00017 0.00000 -0.01062 -0.01090 1.86762 A4 1.88916 -0.00379 0.00000 0.00722 0.00646 1.89562 A5 2.09561 0.00113 0.00000 0.01900 0.01886 2.11447 A6 1.57474 0.00268 0.00000 0.01972 0.01982 1.59456 A7 1.58682 0.00140 0.00000 -0.00246 -0.00183 1.58499 A8 2.19314 0.00305 0.00000 -0.00715 -0.00705 2.18609 A9 1.86092 -0.00256 0.00000 -0.00820 -0.00829 1.85263 A10 1.80917 -0.00098 0.00000 -0.03839 -0.03807 1.77110 A11 2.07681 -0.00059 0.00000 0.01733 0.01725 2.09406 A12 1.52777 0.00052 0.00000 0.02895 0.02880 1.55657 A13 1.92331 0.00115 0.00000 0.00519 0.00426 1.92757 A14 1.89904 0.00165 0.00000 0.00725 0.00710 1.90614 A15 2.03731 -0.00080 0.00000 -0.00700 -0.00695 2.03036 A16 2.34677 -0.00085 0.00000 -0.00015 -0.00009 2.34668 A17 1.89931 -0.00080 0.00000 0.00368 0.00350 1.90281 A18 2.02087 0.00069 0.00000 0.00124 0.00133 2.02220 A19 2.36292 0.00012 0.00000 -0.00496 -0.00487 2.35805 A20 1.72048 0.00072 0.00000 0.01179 0.01240 1.73288 A21 1.60546 0.00347 0.00000 0.05811 0.05775 1.66321 A22 1.72079 -0.00232 0.00000 -0.02764 -0.02692 1.69387 A23 2.05033 -0.00122 0.00000 -0.03083 -0.03186 2.01847 A24 2.10234 -0.00047 0.00000 0.01197 0.01151 2.11386 A25 2.06560 0.00103 0.00000 0.00299 0.00345 2.06905 A26 1.65236 -0.00423 0.00000 -0.02853 -0.02757 1.62478 A27 1.64911 0.00584 0.00000 0.01146 0.01001 1.65912 A28 1.73529 -0.00016 0.00000 0.02285 0.02270 1.75799 A29 2.10773 -0.00149 0.00000 0.02000 0.01924 2.12697 A30 2.11071 0.00184 0.00000 -0.02812 -0.02790 2.08281 A31 2.00490 -0.00081 0.00000 0.00706 0.00773 2.01263 A32 2.04662 0.00681 0.00000 -0.00065 -0.00065 2.04597 A33 2.13585 -0.00701 0.00000 -0.01987 -0.01992 2.11593 A34 2.08494 0.00048 0.00000 0.02062 0.02080 2.10574 A35 2.06813 0.00017 0.00000 0.01055 0.00988 2.07800 A36 2.08808 0.00128 0.00000 0.01280 0.01314 2.10122 A37 2.11197 -0.00137 0.00000 -0.02420 -0.02375 2.08822 A38 1.94100 0.00131 0.00000 0.02415 0.02085 1.96185 A39 1.93836 0.00082 0.00000 0.01990 0.02121 1.95958 A40 1.87418 -0.00090 0.00000 -0.01650 -0.01646 1.85771 A41 1.92437 -0.00020 0.00000 0.01227 0.01093 1.93530 A42 1.91119 -0.00090 0.00000 -0.02964 -0.02723 1.88395 A43 1.87266 -0.00023 0.00000 -0.01329 -0.01355 1.85911 A44 2.00236 -0.00600 0.00000 -0.07505 -0.07461 1.92775 A45 1.93318 -0.00134 0.00000 -0.05359 -0.05059 1.88259 A46 1.86861 0.00436 0.00000 0.09334 0.08998 1.95859 A47 1.90778 0.00460 0.00000 0.05033 0.04783 1.95561 A48 1.80535 0.00016 0.00000 0.06278 0.05444 1.85980 A49 3.91014 -0.00140 0.00000 -0.02472 -0.02678 3.88336 A50 2.18590 -0.00203 0.00000 -0.09348 -0.09566 2.09024 D1 0.07801 0.00013 0.00000 -0.02777 -0.02786 0.05015 D2 -3.05314 0.00019 0.00000 -0.03573 -0.03579 -3.08893 D3 -0.03076 0.00013 0.00000 0.03908 0.03919 0.00843 D4 3.12277 -0.00066 0.00000 0.04164 0.04185 -3.11857 D5 0.26294 0.00083 0.00000 -0.01375 -0.01333 0.24961 D6 2.82505 0.00011 0.00000 -0.00441 -0.00419 2.82086 D7 -1.42801 -0.00012 0.00000 -0.01941 -0.01925 -1.44726 D8 -2.48559 0.00066 0.00000 0.00653 0.00647 -2.47913 D9 0.07652 -0.00006 0.00000 0.01587 0.01561 0.09212 D10 2.10664 -0.00029 0.00000 0.00087 0.00055 2.10719 D11 2.10403 0.00052 0.00000 0.01061 0.01028 2.11432 D12 -1.61704 -0.00019 0.00000 0.01994 0.01943 -1.59762 D13 0.41309 -0.00042 0.00000 0.00495 0.00437 0.41745 D14 -0.03168 0.00001 0.00000 -0.03414 -0.03381 -0.06548 D15 3.09462 0.00102 0.00000 -0.03734 -0.03712 3.05750 D16 -2.81933 0.00039 0.00000 -0.00691 -0.00647 -2.82581 D17 0.30696 0.00141 0.00000 -0.01011 -0.00979 0.29718 D18 1.87922 -0.00354 0.00000 -0.02873 -0.02899 1.85023 D19 -1.27767 -0.00252 0.00000 -0.03193 -0.03231 -1.30997 D20 0.62221 0.00123 0.00000 0.00499 0.00501 0.62722 D21 -1.44025 0.00172 0.00000 0.02395 0.02356 -1.41669 D22 2.76489 0.00029 0.00000 0.01316 0.01291 2.77779 D23 2.90863 0.00020 0.00000 -0.00320 -0.00292 2.90570 D24 0.84617 0.00069 0.00000 0.01577 0.01563 0.86180 D25 -1.23188 -0.00074 0.00000 0.00497 0.00498 -1.22690 D26 -1.27880 0.00141 0.00000 0.01619 0.01641 -1.26238 D27 2.94193 0.00190 0.00000 0.03515 0.03497 2.97689 D28 0.86388 0.00047 0.00000 0.02435 0.02431 0.88819 D29 -0.09803 0.00016 0.00000 0.00760 0.00767 -0.09036 D30 3.03049 0.00010 0.00000 0.01752 0.01759 3.04808 D31 2.50992 0.00100 0.00000 0.00733 0.00728 2.51720 D32 -0.64474 0.00093 0.00000 0.01725 0.01720 -0.62754 D33 -2.05042 0.00209 0.00000 0.05409 0.05404 -1.99638 D34 1.07811 0.00202 0.00000 0.06401 0.06396 1.14206 D35 -1.36919 0.00522 0.00000 0.01193 0.01193 -1.35726 D36 0.74986 0.00395 0.00000 0.02979 0.02886 0.77872 D37 2.77702 0.00440 0.00000 0.04347 0.04338 2.82040 D38 2.71214 0.00204 0.00000 0.01631 0.01670 2.72884 D39 -1.45199 0.00077 0.00000 0.03417 0.03362 -1.41837 D40 0.57517 0.00122 0.00000 0.04785 0.04814 0.62331 D41 0.61648 0.00228 0.00000 -0.01480 -0.01473 0.60175 D42 2.73553 0.00101 0.00000 0.00306 0.00219 2.73772 D43 -1.52049 0.00146 0.00000 0.01674 0.01671 -1.50378 D44 -1.06124 -0.00378 0.00000 -0.04415 -0.04445 -1.10569 D45 1.88923 -0.00195 0.00000 -0.04117 -0.04069 1.84853 D46 0.62776 0.00033 0.00000 0.02231 0.02062 0.64839 D47 -2.70496 0.00216 0.00000 0.02529 0.02438 -2.68058 D48 -2.89919 -0.00131 0.00000 -0.02237 -0.02378 -2.92298 D49 0.05127 0.00052 0.00000 -0.01939 -0.02003 0.03125 D50 0.92006 0.00213 0.00000 -0.06202 -0.06466 0.85540 D51 -1.23003 0.00086 0.00000 -0.10932 -0.11096 -1.34099 D52 3.01069 0.00123 0.00000 -0.09446 -0.09627 2.91443 D53 -0.83805 -0.00039 0.00000 -0.10241 -0.10357 -0.94162 D54 -2.98814 -0.00166 0.00000 -0.14971 -0.14986 -3.13801 D55 1.25259 -0.00129 0.00000 -0.13485 -0.13517 1.11742 D56 2.68061 0.00155 0.00000 -0.06094 -0.06246 2.61815 D57 0.53051 0.00028 0.00000 -0.10824 -0.10876 0.42176 D58 -1.51194 0.00065 0.00000 -0.09338 -0.09406 -1.60601 D59 1.18693 0.00223 0.00000 -0.00358 -0.00373 1.18320 D60 -1.77131 0.00186 0.00000 0.00414 0.00330 -1.76801 D61 -0.52434 -0.00180 0.00000 -0.00290 -0.00130 -0.52564 D62 2.80061 -0.00217 0.00000 0.00482 0.00572 2.80633 D63 3.00065 -0.00022 0.00000 -0.00116 0.00001 3.00065 D64 0.04241 -0.00060 0.00000 0.00657 0.00703 0.04944 D65 -1.44729 0.00146 0.00000 -0.04766 -0.04684 -1.49413 D66 2.71814 0.00110 0.00000 -0.07504 -0.07536 2.64278 D67 0.26580 -0.00017 0.00000 -0.07088 -0.07002 0.19578 D68 -1.85195 -0.00054 0.00000 -0.09827 -0.09854 -1.95049 D69 3.04592 -0.00109 0.00000 -0.08013 -0.07886 2.96706 D70 0.92817 -0.00145 0.00000 -0.10751 -0.10738 0.82079 D71 0.07258 -0.00021 0.00000 0.00970 0.00955 0.08213 D72 3.02821 0.00046 0.00000 0.00597 0.00658 3.03479 D73 -2.88369 -0.00110 0.00000 0.01136 0.01045 -2.87324 D74 0.07194 -0.00043 0.00000 0.00762 0.00747 0.07941 D75 0.38254 -0.00177 0.00000 0.10741 0.10636 0.48890 D76 2.53523 -0.00424 0.00000 0.05832 0.05500 2.59023 D77 -1.80337 0.00026 0.00000 0.20090 0.20203 -1.60134 D78 2.54063 0.00006 0.00000 0.15860 0.15777 2.69840 D79 -1.58986 -0.00241 0.00000 0.10952 0.10641 -1.48345 D80 0.35472 0.00209 0.00000 0.25209 0.25344 0.60816 D81 -1.68597 -0.00089 0.00000 0.13177 0.13141 -1.55456 D82 0.46673 -0.00336 0.00000 0.08268 0.08005 0.54678 D83 2.41131 0.00114 0.00000 0.22526 0.22707 2.63839 Item Value Threshold Converged? Maximum Force 0.035355 0.000450 NO RMS Force 0.003661 0.000300 NO Maximum Displacement 0.316776 0.001800 NO RMS Displacement 0.054477 0.001200 NO Predicted change in Energy=-6.961555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.545372 3.338507 -1.907770 2 6 0 -0.754017 1.741758 -0.362648 3 6 0 0.235316 2.773152 -0.458468 4 1 0 -0.613001 0.718255 -0.017398 5 1 0 1.317902 2.617377 -0.405717 6 6 0 -0.326510 3.803174 -1.383283 7 8 0 0.036363 4.907969 -1.754117 8 6 0 -1.834595 2.087150 -1.317813 9 8 0 -2.860067 1.543322 -1.697681 10 6 0 -2.064866 2.187278 1.329611 11 6 0 0.275176 3.520983 1.570329 12 6 0 -2.098978 3.566430 1.228519 13 6 0 -0.895364 4.249218 1.404760 14 1 0 -2.989846 4.088821 0.848800 15 1 0 -0.855619 5.337108 1.233298 16 6 0 -1.140912 1.637131 2.368427 17 6 0 0.280176 2.157547 2.214602 18 1 0 -1.154989 0.518847 2.399104 19 1 0 -1.534276 1.990222 3.364645 20 1 0 0.808004 2.244361 3.198059 21 1 0 0.907271 1.485333 1.573829 22 1 0 1.244453 4.049056 1.575598 23 1 0 -2.917876 1.571970 1.005424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358655 0.000000 3 C 2.364520 1.432388 0.000000 4 H 3.362818 1.089331 2.266448 0.000000 5 H 3.312783 2.249758 1.095007 2.736027 0.000000 6 C 1.405926 2.339635 1.493947 3.385918 2.250742 7 O 2.233541 3.547644 2.505142 4.581656 2.950819 8 C 1.413364 1.482998 2.343844 2.248832 3.324349 9 O 2.235006 2.501427 3.553805 2.924618 4.503131 10 C 3.475031 2.186447 2.971753 2.465841 3.826156 11 C 3.929996 2.821574 2.162604 3.341410 2.410091 12 C 3.192920 2.769506 2.987331 3.445655 3.904677 13 C 3.496393 3.071004 2.632267 3.817062 3.292306 14 H 3.201274 3.460526 3.720431 4.214310 4.721827 15 H 3.786354 3.934960 3.259768 4.791337 3.848052 16 C 4.619971 2.760327 3.343035 2.610590 3.834387 17 C 4.660606 2.807962 2.743407 2.801990 2.855589 18 H 5.162562 3.046894 3.896224 2.484551 4.287895 19 H 5.442092 3.816183 4.284931 3.728922 4.769054 20 H 5.727568 3.920606 3.738687 3.832416 3.658735 21 H 4.644486 2.564288 2.498046 2.330587 2.317055 22 H 4.519055 3.615841 2.604556 4.133039 2.445548 23 H 3.673026 2.565684 3.678103 2.662225 4.585413 6 7 8 9 10 6 C 0.000000 7 O 1.220560 0.000000 8 C 2.285464 3.412898 0.000000 9 O 3.409500 4.439972 1.221328 0.000000 10 C 3.604552 4.618084 2.659305 3.195547 0.000000 11 C 3.027454 3.610083 3.853359 4.941739 2.704166 12 C 3.165312 3.905833 2.956683 3.637976 1.383273 13 C 2.880232 3.358657 3.601264 4.561477 2.371704 14 H 3.486710 4.074816 3.167887 3.602912 2.168556 15 H 3.078865 3.147133 4.246033 5.196275 3.375350 16 C 4.407983 5.392563 3.777840 4.415600 1.495156 17 C 4.002615 4.834769 4.117665 5.054142 2.506654 18 H 5.077365 6.158974 4.091077 4.554172 2.180677 19 H 5.223822 6.097695 4.693080 5.252103 2.112279 20 H 4.970484 5.675763 5.234610 6.157473 3.427498 21 H 3.954632 4.852643 4.030087 4.989887 3.063653 22 H 3.359071 3.644752 4.658481 5.817228 3.805039 23 H 4.171255 5.241325 2.614639 2.703874 1.100603 11 12 13 14 15 11 C 0.000000 12 C 2.399064 0.000000 13 C 1.388490 1.394972 0.000000 14 H 3.391668 1.100329 2.172941 0.000000 15 H 2.165779 2.163623 1.102036 2.502196 0.000000 16 C 2.488206 2.437104 2.794986 3.426165 3.880689 17 C 1.508002 2.935589 2.532356 4.035874 3.516048 18 H 3.427108 3.398404 3.869341 4.302890 4.966324 19 H 2.972695 2.714103 3.058173 3.585008 4.025527 20 H 2.136160 3.752000 3.183840 4.831637 4.024055 21 H 2.131532 3.672566 3.304110 4.742504 4.249696 22 H 1.103806 3.395869 2.155938 4.296406 2.487278 23 H 3.783299 2.167542 3.379006 2.522747 4.298965 16 17 18 19 20 16 C 0.000000 17 C 1.521180 0.000000 18 H 1.118793 2.186111 0.000000 19 H 1.127767 2.154723 1.800298 0.000000 20 H 2.203473 1.119521 2.732960 2.361909 0.000000 21 H 2.202154 1.120585 2.422414 3.069705 1.795578 22 H 3.483666 2.217197 4.347168 3.893691 2.465724 23 H 2.240452 3.468797 2.481770 2.766805 4.375151 21 22 23 21 H 0.000000 22 H 2.585803 0.000000 23 H 3.868119 4.877094 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 2.151188 0.107135 0.205586 2 6 0 0.215617 0.685235 -1.012043 3 6 0 0.341609 -0.740853 -1.058257 4 1 0 -0.339914 1.323972 -1.697639 5 1 0 0.078524 -1.371188 -1.914121 6 6 0 1.529324 -1.080470 -0.218096 7 8 0 2.040635 -2.123152 0.157595 8 6 0 1.387328 1.200139 -0.262877 9 8 0 1.821580 2.308909 0.008595 10 6 0 -1.113548 1.215110 0.641167 11 6 0 -1.481336 -1.365899 -0.076909 12 6 0 -0.743140 0.237891 1.547415 13 6 0 -0.983611 -1.088717 1.189323 14 1 0 -0.125268 0.478732 2.425455 15 1 0 -0.613976 -1.902830 1.833586 16 6 0 -2.379426 0.954331 -0.110523 17 6 0 -2.368840 -0.394530 -0.813692 18 1 0 -2.623177 1.776682 -0.828870 19 1 0 -3.207898 0.940807 0.654534 20 1 0 -3.391339 -0.845611 -0.879634 21 1 0 -1.984991 -0.318518 -1.863737 22 1 0 -1.547112 -2.414764 -0.414465 23 1 0 -0.775938 2.256159 0.757632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594580 0.8626395 0.6570108 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 469.3864576069 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) = -0.426588668547E-01 A.U. after 15 cycles Convg = 0.4812D-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 -0.000970376 -0.000289483 0.000934419 2 6 0.010026590 0.019433360 -0.008040018 3 6 -0.015497356 -0.022525578 0.002323284 4 1 0.001646067 -0.000142531 -0.000220718 5 1 -0.001666246 0.001804154 0.002814923 6 6 0.001279406 -0.001638991 0.002560058 7 8 0.000336770 -0.000867853 -0.000828180 8 6 0.002567995 0.002097930 -0.002454438 9 8 0.000061221 0.000424751 0.000615155 10 6 0.001508255 -0.012547742 0.007062545 11 6 0.006359361 -0.002911603 0.004009553 12 6 -0.005092042 0.008014953 -0.006056530 13 6 0.000809934 0.008144583 -0.000270492 14 1 -0.000173800 0.000848881 0.000467891 15 1 0.000528110 0.000074869 0.000547494 16 6 0.003994611 -0.004555837 0.004078938 17 6 -0.002165184 0.015400252 -0.010653899 18 1 0.000785217 -0.000177837 -0.003108285 19 1 -0.000389370 -0.001590420 0.000809887 20 1 -0.003338455 -0.001629081 0.003343434 21 1 -0.000162232 -0.004872662 0.002294401 22 1 -0.000338105 -0.001235382 -0.001800866 23 1 -0.000110372 -0.001258733 0.001571444 ------------------------------------------------------------------- Cartesian Forces: Max 0.022525578 RMS 0.005773281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019428561 RMS 0.002543704 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 --- -0.06165 -0.00416 0.00308 0.00687 0.01008 Eigenvalues --- 0.01062 0.01405 0.01519 0.01843 0.02114 Eigenvalues --- 0.02207 0.02367 0.02551 0.02716 0.02994 Eigenvalues --- 0.03248 0.03343 0.03425 0.03736 0.03820 Eigenvalues --- 0.04076 0.04211 0.04488 0.04759 0.05425 Eigenvalues --- 0.05596 0.06173 0.07021 0.07737 0.07907 Eigenvalues --- 0.08591 0.08893 0.09933 0.10816 0.11526 Eigenvalues --- 0.12322 0.13656 0.15343 0.16122 0.20942 Eigenvalues --- 0.25585 0.25947 0.28270 0.28717 0.29681 Eigenvalues --- 0.31193 0.32289 0.33035 0.33629 0.34536 Eigenvalues --- 0.35352 0.35513 0.36153 0.36410 0.39619 Eigenvalues --- 0.41000 0.45706 0.47241 0.48939 0.50438 Eigenvalues --- 0.80674 1.10798 1.11566 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D61 1 0.60609 0.55371 -0.15253 0.15211 0.13345 D67 D68 D6 D8 D47 1 -0.12996 -0.12912 0.12548 -0.12531 -0.11443 RFO step: Lambda0=1.782447056D-04 Lambda=-8.07823045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.08555511 RMS(Int)= 0.00392505 Iteration 2 RMS(Cart)= 0.00498912 RMS(Int)= 0.00157504 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00157502 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65681 -0.00193 0.00000 0.00770 0.00773 2.66455 R2 2.67087 -0.00356 0.00000 -0.01155 -0.01067 2.66020 R3 2.70682 -0.01943 0.00000 -0.08732 -0.08956 2.61726 R4 2.05854 0.00028 0.00000 0.00851 0.00851 2.06704 R5 2.80246 0.00009 0.00000 0.01112 0.01165 2.81411 R6 4.13179 0.00315 0.00000 -0.08998 -0.09113 4.04065 R7 2.06926 -0.00177 0.00000 -0.00339 -0.00339 2.06587 R8 2.82315 -0.00195 0.00000 -0.00550 -0.00635 2.81680 R9 4.08673 0.00007 0.00000 0.05823 0.05812 4.14485 R10 2.30652 -0.00043 0.00000 -0.00011 -0.00011 2.30642 R11 2.30798 -0.00043 0.00000 -0.00073 -0.00073 2.30724 R12 2.61401 0.01247 0.00000 0.04547 0.04572 2.65973 R13 2.82544 -0.00005 0.00000 0.00432 0.00477 2.83021 R14 2.07984 0.00033 0.00000 0.00091 0.00091 2.08075 R15 2.62387 0.00460 0.00000 0.00177 0.00289 2.62676 R16 2.84971 -0.00474 0.00000 -0.03413 -0.03438 2.81533 R17 2.08589 -0.00090 0.00000 -0.00267 -0.00267 2.08322 R18 2.63612 0.00482 0.00000 0.00294 0.00440 2.64052 R19 2.07932 0.00038 0.00000 0.00019 0.00019 2.07951 R20 2.08255 0.00001 0.00000 -0.00061 -0.00061 2.08193 R21 2.87461 -0.00296 0.00000 -0.00736 -0.00687 2.86774 R22 2.11421 0.00008 0.00000 -0.00095 -0.00095 2.11327 R23 2.13117 0.00035 0.00000 0.00224 0.00224 2.13341 R24 2.11559 0.00124 0.00000 0.01192 0.01192 2.12751 R25 2.11760 0.00152 0.00000 0.01451 0.01451 2.13210 A1 1.89053 -0.00417 0.00000 -0.01348 -0.01421 1.87631 A2 2.22475 -0.00282 0.00000 -0.06009 -0.05855 2.16620 A3 1.86762 0.00214 0.00000 0.00999 0.00811 1.87572 A4 1.89562 0.00188 0.00000 0.02177 0.01470 1.91033 A5 2.11447 0.00051 0.00000 0.02757 0.02652 2.14099 A6 1.59456 -0.00123 0.00000 -0.00666 -0.00574 1.58882 A7 1.58499 0.00021 0.00000 0.05467 0.05839 1.64338 A8 2.18609 -0.00076 0.00000 0.03322 0.03279 2.21887 A9 1.85263 0.00120 0.00000 0.01288 0.01547 1.86810 A10 1.77110 0.00409 0.00000 0.06263 0.05778 1.82888 A11 2.09406 -0.00028 0.00000 -0.01664 -0.02019 2.07386 A12 1.55657 -0.00166 0.00000 -0.00592 -0.00580 1.55078 A13 1.92757 -0.00287 0.00000 -0.11104 -0.11039 1.81718 A14 1.90614 0.00095 0.00000 -0.00260 -0.00486 1.90128 A15 2.03036 -0.00062 0.00000 -0.00348 -0.00246 2.02790 A16 2.34668 -0.00033 0.00000 0.00615 0.00711 2.35378 A17 1.90281 -0.00010 0.00000 -0.00502 -0.00525 1.89756 A18 2.02220 0.00010 0.00000 0.01096 0.01109 2.03329 A19 2.35805 0.00000 0.00000 -0.00591 -0.00581 2.35224 A20 1.73288 -0.00212 0.00000 -0.01674 -0.01727 1.71562 A21 1.66321 0.00019 0.00000 0.09224 0.09072 1.75393 A22 1.69387 0.00092 0.00000 -0.01229 -0.01054 1.68334 A23 2.01847 0.00166 0.00000 -0.02319 -0.02364 1.99484 A24 2.11386 -0.00027 0.00000 0.00134 0.00107 2.11493 A25 2.06905 -0.00095 0.00000 -0.00376 -0.00482 2.06423 A26 1.62478 0.00095 0.00000 0.02301 0.02060 1.64539 A27 1.65912 -0.00326 0.00000 -0.07811 -0.07843 1.58069 A28 1.75799 0.00121 0.00000 0.01562 0.01737 1.77535 A29 2.12697 0.00131 0.00000 -0.00624 -0.00714 2.11983 A30 2.08281 -0.00076 0.00000 0.00756 0.00751 2.09032 A31 2.01263 -0.00012 0.00000 0.01275 0.01307 2.02570 A32 2.04597 -0.00195 0.00000 0.00143 0.00044 2.04641 A33 2.11593 0.00162 0.00000 0.00980 0.01021 2.12614 A34 2.10574 0.00027 0.00000 -0.00687 -0.00680 2.09894 A35 2.07800 -0.00295 0.00000 -0.00794 -0.00843 2.06957 A36 2.10122 0.00098 0.00000 0.00016 0.00029 2.10150 A37 2.08822 0.00193 0.00000 0.01153 0.01148 2.09970 A38 1.96185 -0.00303 0.00000 -0.04442 -0.04582 1.91603 A39 1.95958 0.00042 0.00000 0.01435 0.01529 1.97487 A40 1.85771 0.00098 0.00000 -0.01138 -0.01160 1.84612 A41 1.93530 0.00101 0.00000 0.03325 0.03359 1.96889 A42 1.88395 0.00095 0.00000 0.00087 0.00048 1.88443 A43 1.85911 -0.00013 0.00000 0.00764 0.00733 1.86644 A44 1.92775 0.00562 0.00000 0.03345 0.03296 1.96071 A45 1.88259 0.00067 0.00000 0.06935 0.07057 1.95316 A46 1.95859 -0.00370 0.00000 -0.07394 -0.07540 1.88320 A47 1.95561 -0.00532 0.00000 -0.02198 -0.02263 1.93298 A48 1.85980 0.00178 0.00000 -0.02459 -0.02864 1.83116 A49 3.88336 0.00030 0.00000 0.01147 0.01033 3.89369 A50 2.09024 0.00178 0.00000 0.03728 0.03673 2.12697 D1 0.05015 -0.00125 0.00000 -0.06819 -0.06707 -0.01692 D2 -3.08893 -0.00197 0.00000 -0.09049 -0.08844 3.10581 D3 0.00843 0.00097 0.00000 0.06572 0.06426 0.07269 D4 -3.11857 0.00083 0.00000 0.06435 0.06250 -3.05607 D5 0.24961 -0.00034 0.00000 -0.09139 -0.09047 0.15913 D6 2.82086 -0.00004 0.00000 -0.04834 -0.04686 2.77400 D7 -1.44726 -0.00105 0.00000 -0.13994 -0.13920 -1.58646 D8 -2.47913 -0.00030 0.00000 -0.04399 -0.04487 -2.52400 D9 0.09212 0.00000 0.00000 -0.00094 -0.00126 0.09087 D10 2.10719 -0.00101 0.00000 -0.09254 -0.09360 2.01359 D11 2.11432 -0.00199 0.00000 -0.11607 -0.11893 1.99539 D12 -1.59762 -0.00169 0.00000 -0.07302 -0.07531 -1.67293 D13 0.41745 -0.00271 0.00000 -0.16462 -0.16766 0.24980 D14 -0.06548 -0.00075 0.00000 -0.03980 -0.03928 -0.10477 D15 3.05750 -0.00057 0.00000 -0.03784 -0.03686 3.02064 D16 -2.82581 0.00028 0.00000 0.02873 0.02979 -2.79602 D17 0.29718 0.00046 0.00000 0.03069 0.03221 0.32939 D18 1.85023 0.00157 0.00000 0.00242 -0.00200 1.84823 D19 -1.30997 0.00175 0.00000 0.00438 0.00042 -1.30956 D20 0.62722 0.00371 0.00000 0.16001 0.15965 0.78686 D21 -1.41669 0.00236 0.00000 0.16573 0.16612 -1.25057 D22 2.77779 0.00314 0.00000 0.15375 0.15383 2.93163 D23 2.90570 0.00064 0.00000 0.09763 0.09704 3.00274 D24 0.86180 -0.00071 0.00000 0.10335 0.10351 0.96531 D25 -1.22690 0.00006 0.00000 0.09137 0.09122 -1.13568 D26 -1.26238 0.00112 0.00000 0.12700 0.12629 -1.13609 D27 2.97689 -0.00023 0.00000 0.13272 0.13277 3.10966 D28 0.88819 0.00055 0.00000 0.12074 0.12048 1.00867 D29 -0.09036 0.00055 0.00000 0.04157 0.04139 -0.04897 D30 3.04808 0.00145 0.00000 0.06954 0.06842 3.11651 D31 2.51720 0.00060 0.00000 0.10082 0.10029 2.61750 D32 -0.62754 0.00151 0.00000 0.12879 0.12733 -0.50022 D33 -1.99638 -0.00352 0.00000 0.01143 0.01658 -1.97980 D34 1.14206 -0.00261 0.00000 0.03940 0.04361 1.18567 D35 -1.35726 -0.00151 0.00000 0.13628 0.13775 -1.21951 D36 0.77872 -0.00045 0.00000 0.12378 0.12421 0.90293 D37 2.82040 -0.00118 0.00000 0.11993 0.12099 2.94139 D38 2.72884 -0.00087 0.00000 0.09543 0.09635 2.82519 D39 -1.41837 0.00020 0.00000 0.08293 0.08281 -1.33556 D40 0.62331 -0.00053 0.00000 0.07908 0.07960 0.70290 D41 0.60175 0.00077 0.00000 0.13997 0.13804 0.73978 D42 2.73772 0.00183 0.00000 0.12747 0.12450 2.86222 D43 -1.50378 0.00110 0.00000 0.12362 0.12128 -1.38250 D44 -1.10569 0.00049 0.00000 -0.05577 -0.05251 -1.15820 D45 1.84853 0.00013 0.00000 -0.03059 -0.02856 1.81998 D46 0.64839 0.00002 0.00000 0.03463 0.03528 0.68366 D47 -2.68058 -0.00034 0.00000 0.05980 0.05923 -2.62135 D48 -2.92298 0.00087 0.00000 -0.03021 -0.02875 -2.95172 D49 0.03125 0.00051 0.00000 -0.00503 -0.00479 0.02645 D50 0.85540 -0.00052 0.00000 -0.03865 -0.04059 0.81481 D51 -1.34099 0.00022 0.00000 -0.05931 -0.06079 -1.40179 D52 2.91443 -0.00043 0.00000 -0.06926 -0.07068 2.84375 D53 -0.94162 0.00144 0.00000 -0.06242 -0.06152 -1.00314 D54 -3.13801 0.00218 0.00000 -0.08307 -0.08173 3.06345 D55 1.11742 0.00153 0.00000 -0.09302 -0.09161 1.02581 D56 2.61815 0.00046 0.00000 -0.00082 -0.00120 2.61695 D57 0.42176 0.00120 0.00000 -0.02148 -0.02140 0.40035 D58 -1.60601 0.00054 0.00000 -0.03143 -0.03129 -1.63729 D59 1.18320 -0.00228 0.00000 -0.05156 -0.05422 1.12898 D60 -1.76801 -0.00218 0.00000 -0.07522 -0.07648 -1.84449 D61 -0.52564 0.00080 0.00000 0.02733 0.02645 -0.49920 D62 2.80633 0.00089 0.00000 0.00368 0.00418 2.81051 D63 3.00065 -0.00046 0.00000 -0.01825 -0.01978 2.98087 D64 0.04944 -0.00036 0.00000 -0.04191 -0.04205 0.00739 D65 -1.49413 0.00147 0.00000 -0.04124 -0.03951 -1.53364 D66 2.64278 0.00208 0.00000 -0.01602 -0.01489 2.62789 D67 0.19578 0.00074 0.00000 -0.06465 -0.06507 0.13071 D68 -1.95049 0.00135 0.00000 -0.03943 -0.04045 -1.99094 D69 2.96706 0.00180 0.00000 -0.02163 -0.02140 2.94566 D70 0.82079 0.00242 0.00000 0.00359 0.00322 0.82401 D71 0.08213 -0.00043 0.00000 -0.00715 -0.00709 0.07504 D72 3.03479 -0.00062 0.00000 0.01508 0.01391 3.04870 D73 -2.87324 -0.00023 0.00000 -0.03406 -0.03256 -2.90581 D74 0.07941 -0.00042 0.00000 -0.01183 -0.01156 0.06785 D75 0.48890 -0.00056 0.00000 0.08478 0.08537 0.57427 D76 2.59023 0.00170 0.00000 0.14648 0.14517 2.73540 D77 -1.60134 -0.00234 0.00000 0.04750 0.04864 -1.55270 D78 2.69840 -0.00157 0.00000 0.09570 0.09582 2.79422 D79 -1.48345 0.00070 0.00000 0.15740 0.15562 -1.32784 D80 0.60816 -0.00335 0.00000 0.05842 0.05909 0.66725 D81 -1.55456 -0.00062 0.00000 0.12369 0.12419 -1.43037 D82 0.54678 0.00165 0.00000 0.18539 0.18399 0.73076 D83 2.63839 -0.00240 0.00000 0.08642 0.08746 2.72585 Item Value Threshold Converged? Maximum Force 0.019429 0.000450 NO RMS Force 0.002544 0.000300 NO Maximum Displacement 0.391906 0.001800 NO RMS Displacement 0.085428 0.001200 NO Predicted change in Energy=-6.127755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.511057 3.454832 -1.857855 2 6 0 -0.819970 1.742877 -0.396134 3 6 0 0.209240 2.668378 -0.445011 4 1 0 -0.689667 0.694996 -0.110765 5 1 0 1.280096 2.470121 -0.349738 6 6 0 -0.240216 3.774520 -1.337359 7 8 0 0.243751 4.831548 -1.708974 8 6 0 -1.869996 2.191019 -1.352286 9 8 0 -2.909808 1.710500 -1.774880 10 6 0 -2.021755 2.105074 1.334912 11 6 0 0.243833 3.573165 1.552737 12 6 0 -2.128242 3.503733 1.219233 13 6 0 -0.958015 4.250016 1.380727 14 1 0 -3.050054 3.987946 0.863224 15 1 0 -0.965814 5.339076 1.214434 16 6 0 -1.090923 1.645117 2.414282 17 6 0 0.292708 2.222611 2.179750 18 1 0 -1.081019 0.534235 2.542431 19 1 0 -1.493196 2.083344 3.373794 20 1 0 0.833488 2.237191 3.167087 21 1 0 0.905090 1.539272 1.523237 22 1 0 1.194351 4.131063 1.529464 23 1 0 -2.854450 1.444334 1.047802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.354787 0.000000 3 C 2.360944 1.384996 0.000000 4 H 3.368042 1.093833 2.194081 0.000000 5 H 3.321838 2.222907 1.093214 2.662357 0.000000 6 C 1.410018 2.312919 1.490586 3.345148 2.233428 7 O 2.235366 3.520645 2.505614 4.531734 2.915111 8 C 1.407715 1.489165 2.318241 2.274343 3.317542 9 O 2.237428 2.503879 3.523427 2.954582 4.490362 10 C 3.503773 2.138222 2.909086 2.419248 3.724719 11 C 3.837418 2.877451 2.193361 3.452900 2.431040 12 C 3.138754 2.724261 2.988536 3.424529 3.891888 13 C 3.380323 3.076042 2.682794 3.864548 3.342406 14 H 3.171276 3.405817 3.751764 4.166966 4.746079 15 H 3.645082 3.943075 3.356656 4.837344 3.965053 16 C 4.658619 2.825138 3.303489 2.727563 3.733921 17 C 4.590663 2.846642 2.663652 2.923205 2.726629 18 H 5.298805 3.188123 3.891548 2.686717 4.205611 19 H 5.408460 3.844672 4.221827 3.836055 4.658909 20 H 5.677110 3.959143 3.690916 3.929718 3.552714 21 H 4.575906 2.588681 2.373413 2.434341 2.124887 22 H 4.387533 3.669993 2.647347 4.248110 2.509479 23 H 3.780165 2.512605 3.621183 2.567113 4.483283 6 7 8 9 10 6 C 0.000000 7 O 1.220504 0.000000 8 C 2.272418 3.401110 0.000000 9 O 3.402694 4.437367 1.220939 0.000000 10 C 3.619664 4.672412 2.692852 3.258088 0.000000 11 C 2.937261 3.496039 3.849385 4.948536 2.708437 12 C 3.189692 3.995478 2.898728 3.576485 1.407469 13 C 2.851198 3.365811 3.541263 4.496276 2.394665 14 H 3.575375 4.263452 3.087065 3.487983 2.196610 15 H 3.079931 3.204208 4.161234 5.087404 3.404160 16 C 4.396916 5.379214 3.884842 4.567461 1.497681 17 C 3.881042 4.683068 4.141686 5.114436 2.466638 18 H 5.124370 6.188406 4.305373 4.833968 2.193312 19 H 5.159942 6.033585 4.742299 5.353003 2.106391 20 H 4.879166 5.554679 5.266469 6.221954 3.395104 21 H 3.806714 4.660863 4.049013 5.045824 2.986975 22 H 3.225490 3.446999 4.632330 5.798443 3.806025 23 H 4.237096 5.354614 2.699465 2.835744 1.101086 11 12 13 14 15 11 C 0.000000 12 C 2.396411 0.000000 13 C 1.390020 1.397301 0.000000 14 H 3.390747 1.100428 2.170971 0.000000 15 H 2.167057 2.172498 1.101711 2.508577 0.000000 16 C 2.498240 2.441029 2.805601 3.425321 3.885952 17 C 1.489809 2.902561 2.512592 4.002962 3.496865 18 H 3.459744 3.415471 3.895088 4.315664 4.986316 19 H 2.924566 2.657615 2.992189 3.514865 3.942177 20 H 2.176843 3.764320 3.232960 4.843018 4.083140 21 H 2.138890 3.626655 3.292355 4.698381 4.246664 22 H 1.102395 3.395498 2.160776 4.298759 2.494965 23 H 3.792920 2.190409 3.402816 2.557791 4.331713 16 17 18 19 20 16 C 0.000000 17 C 1.517543 0.000000 18 H 1.118293 2.206644 0.000000 19 H 1.128951 2.152810 1.805766 0.000000 20 H 2.149564 1.125829 2.637346 2.340909 0.000000 21 H 2.188431 1.128261 2.448160 3.077719 1.787306 22 H 3.490746 2.208624 4.374995 3.849365 2.529581 23 H 2.240002 3.433893 2.491436 2.769763 4.326763 21 22 23 21 H 0.000000 22 H 2.607891 0.000000 23 H 3.790671 4.882960 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 2.117524 0.042313 0.272112 2 6 0 0.255388 0.690854 -1.015081 3 6 0 0.316635 -0.691831 -1.066504 4 1 0 -0.247540 1.310880 -1.762812 5 1 0 0.011046 -1.335562 -1.895565 6 6 0 1.469904 -1.109629 -0.219591 7 8 0 1.957900 -2.180901 0.102694 8 6 0 1.439026 1.162445 -0.244227 9 8 0 1.922748 2.255265 0.005673 10 6 0 -1.151337 1.286210 0.481137 11 6 0 -1.442932 -1.372134 0.052400 12 6 0 -0.747480 0.405125 1.501705 13 6 0 -0.947817 -0.960545 1.284314 14 1 0 -0.157929 0.748594 2.365070 15 1 0 -0.571901 -1.699898 2.009442 16 6 0 -2.437005 0.907268 -0.187077 17 6 0 -2.322355 -0.490879 -0.765851 18 1 0 -2.780667 1.660722 -0.938597 19 1 0 -3.213126 0.882438 0.632405 20 1 0 -3.362280 -0.910643 -0.865083 21 1 0 -1.921579 -0.455570 -1.819940 22 1 0 -1.465802 -2.445636 -0.197290 23 1 0 -0.867761 2.349963 0.501189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660402 0.8673275 0.6595399 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 470.0550150102 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) = -0.426657368593E-01 A.U. after 16 cycles Convg = 0.2785D-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 0.000893219 -0.000144655 -0.001110600 2 6 -0.015233278 -0.019655216 0.000696068 3 6 0.019173969 0.020195963 -0.004598899 4 1 -0.003655338 -0.001194884 -0.001138969 5 1 0.000605115 0.000830044 0.002826176 6 6 0.001894199 0.003413798 -0.003151505 7 8 -0.000529920 -0.000265242 0.000286380 8 6 -0.003593913 -0.001524782 -0.000268069 9 8 0.000223035 0.000685307 0.000921142 10 6 -0.006401259 0.010017271 0.006514941 11 6 0.002680989 0.001022895 0.002105508 12 6 -0.001877005 -0.009305276 -0.002821781 13 6 -0.000823290 0.002072958 0.000511049 14 1 0.000345731 -0.001452216 -0.000433750 15 1 -0.000125607 -0.000481790 -0.000207140 16 6 -0.002209466 0.002913239 -0.005373905 17 6 0.007075887 -0.008587651 0.005665580 18 1 0.002283051 0.001050999 -0.004071349 19 1 0.000289545 -0.003100219 0.001345915 20 1 -0.000353730 0.005358187 -0.000965918 21 1 -0.000756236 -0.001606201 0.004367258 22 1 0.000034443 -0.000978004 -0.001938115 23 1 0.000059860 0.000735473 0.000839981 ------------------------------------------------------------------- Cartesian Forces: Max 0.020195963 RMS 0.005487762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024432855 RMS 0.002695224 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 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 --- -0.06197 -0.00233 0.00292 0.00707 0.01022 Eigenvalues --- 0.01065 0.01409 0.01559 0.01852 0.02117 Eigenvalues --- 0.02247 0.02379 0.02634 0.02773 0.03047 Eigenvalues --- 0.03289 0.03379 0.03429 0.03725 0.03826 Eigenvalues --- 0.04107 0.04247 0.04447 0.04763 0.05446 Eigenvalues --- 0.05701 0.06241 0.07209 0.07825 0.08061 Eigenvalues --- 0.08586 0.08893 0.10051 0.10856 0.11497 Eigenvalues --- 0.12381 0.13611 0.15344 0.16010 0.21193 Eigenvalues --- 0.25594 0.25950 0.28255 0.28675 0.29782 Eigenvalues --- 0.31191 0.32285 0.33107 0.33631 0.35064 Eigenvalues --- 0.35341 0.35441 0.36140 0.36453 0.39703 Eigenvalues --- 0.40994 0.45934 0.47124 0.49494 0.50483 Eigenvalues --- 0.80836 1.10797 1.11568 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D61 1 0.60415 0.55628 -0.15836 0.15095 0.13168 D67 D68 D6 D8 D47 1 -0.12932 -0.12830 0.12522 -0.12185 -0.11340 RFO step: Lambda0=8.660789957D-06 Lambda=-9.59284277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12339135 RMS(Int)= 0.00616564 Iteration 2 RMS(Cart)= 0.00778718 RMS(Int)= 0.00147512 Iteration 3 RMS(Cart)= 0.00003501 RMS(Int)= 0.00147481 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66455 0.00330 0.00000 0.00050 0.00103 2.66558 R2 2.66020 0.00404 0.00000 0.00274 0.00355 2.66375 R3 2.61726 0.02443 0.00000 0.10023 0.09777 2.71503 R4 2.06704 0.00041 0.00000 -0.00541 -0.00541 2.06163 R5 2.81411 0.00068 0.00000 0.00068 0.00065 2.81476 R6 4.04065 0.00191 0.00000 0.00044 -0.00101 4.03965 R7 2.06587 0.00069 0.00000 -0.00768 -0.00768 2.05820 R8 2.81680 0.00218 0.00000 -0.01214 -0.01259 2.80421 R9 4.14485 0.00103 0.00000 0.05063 0.05105 4.19591 R10 2.30642 -0.00053 0.00000 -0.00013 -0.00013 2.30629 R11 2.30724 -0.00078 0.00000 -0.00065 -0.00065 2.30659 R12 2.65973 -0.00877 0.00000 -0.02952 -0.03027 2.62946 R13 2.83021 0.00109 0.00000 -0.01473 -0.01439 2.81582 R14 2.08075 -0.00071 0.00000 -0.00128 -0.00128 2.07947 R15 2.62676 0.00367 0.00000 -0.00580 -0.00448 2.62227 R16 2.81533 0.00534 0.00000 0.00716 0.00763 2.82296 R17 2.08322 -0.00042 0.00000 -0.00230 -0.00230 2.08092 R18 2.64052 0.00397 0.00000 -0.00360 -0.00301 2.63750 R19 2.07951 -0.00079 0.00000 -0.00156 -0.00156 2.07794 R20 2.08193 -0.00044 0.00000 0.00023 0.00023 2.08216 R21 2.86774 0.00340 0.00000 0.01072 0.01184 2.87958 R22 2.11327 -0.00149 0.00000 -0.00220 -0.00220 2.11106 R23 2.13341 -0.00016 0.00000 0.00318 0.00318 2.13659 R24 2.12751 -0.00095 0.00000 -0.00248 -0.00248 2.12503 R25 2.13210 -0.00198 0.00000 -0.00649 -0.00649 2.12562 A1 1.87631 0.00573 0.00000 0.01796 0.01781 1.89412 A2 2.16620 0.00254 0.00000 0.05753 0.05718 2.22338 A3 1.87572 -0.00190 0.00000 -0.02252 -0.02302 1.85270 A4 1.91033 -0.00200 0.00000 0.02313 0.01757 1.92789 A5 2.14099 -0.00041 0.00000 -0.04845 -0.04755 2.09345 A6 1.58882 -0.00034 0.00000 -0.04771 -0.04530 1.54352 A7 1.64338 0.00182 0.00000 0.05252 0.05603 1.69941 A8 2.21887 0.00139 0.00000 -0.01008 -0.01230 2.20657 A9 1.86810 -0.00190 0.00000 0.00204 0.00221 1.87031 A10 1.82888 -0.00270 0.00000 -0.01367 -0.01894 1.80994 A11 2.07386 0.00065 0.00000 0.04795 0.04696 2.12082 A12 1.55078 -0.00103 0.00000 -0.03218 -0.02988 1.52090 A13 1.81718 0.00412 0.00000 -0.02859 -0.02567 1.79151 A14 1.90128 -0.00113 0.00000 0.00009 -0.00133 1.89996 A15 2.02790 0.00033 0.00000 -0.00609 -0.00535 2.02255 A16 2.35378 0.00082 0.00000 0.00589 0.00658 2.36036 A17 1.89756 -0.00068 0.00000 0.00981 0.00899 1.90654 A18 2.03329 0.00034 0.00000 -0.00992 -0.00949 2.02380 A19 2.35224 0.00034 0.00000 -0.00010 0.00020 2.35244 A20 1.71562 0.00070 0.00000 -0.04928 -0.05113 1.66449 A21 1.75393 -0.00072 0.00000 0.01534 0.01529 1.76922 A22 1.68334 -0.00080 0.00000 0.00266 0.00454 1.68788 A23 1.99484 -0.00027 0.00000 0.02167 0.02071 2.01554 A24 2.11493 -0.00065 0.00000 0.01383 0.01403 2.12896 A25 2.06423 0.00132 0.00000 -0.02006 -0.01955 2.04468 A26 1.64539 -0.00183 0.00000 0.00610 0.00666 1.65205 A27 1.58069 0.00349 0.00000 0.01755 0.01484 1.59554 A28 1.77535 -0.00194 0.00000 -0.05475 -0.05346 1.72190 A29 2.11983 -0.00162 0.00000 0.00861 0.00781 2.12764 A30 2.09032 0.00130 0.00000 -0.00186 -0.00268 2.08764 A31 2.02570 0.00038 0.00000 0.00340 0.00462 2.03032 A32 2.04641 0.00148 0.00000 -0.00327 -0.00499 2.04142 A33 2.12614 -0.00196 0.00000 -0.01060 -0.00980 2.11634 A34 2.09894 0.00065 0.00000 0.01103 0.01148 2.11042 A35 2.06957 0.00131 0.00000 0.02289 0.02282 2.09239 A36 2.10150 -0.00054 0.00000 -0.00784 -0.00785 2.09365 A37 2.09970 -0.00065 0.00000 -0.01857 -0.01893 2.08077 A38 1.91603 0.00509 0.00000 0.06779 0.06584 1.98188 A39 1.97487 -0.00047 0.00000 -0.02732 -0.02549 1.94938 A40 1.84612 -0.00193 0.00000 -0.00844 -0.00869 1.83742 A41 1.96889 -0.00293 0.00000 -0.03952 -0.03838 1.93051 A42 1.88443 -0.00095 0.00000 -0.01064 -0.01071 1.87372 A43 1.86644 0.00105 0.00000 0.01865 0.01798 1.88442 A44 1.96071 -0.00383 0.00000 -0.02916 -0.03150 1.92921 A45 1.95316 -0.00156 0.00000 -0.05872 -0.05644 1.89672 A46 1.88320 0.00353 0.00000 0.06344 0.06285 1.94605 A47 1.93298 0.00026 0.00000 -0.01715 -0.01582 1.91716 A48 1.83116 -0.00092 0.00000 -0.02565 -0.02499 1.80617 A49 3.89369 -0.00357 0.00000 -0.04631 -0.04732 3.84637 A50 2.12697 0.00098 0.00000 0.05270 0.05261 2.17958 D1 -0.01692 0.00090 0.00000 -0.01807 -0.01724 -0.03416 D2 3.10581 0.00145 0.00000 -0.02279 -0.02105 3.08476 D3 0.07269 -0.00095 0.00000 -0.02349 -0.02612 0.04657 D4 -3.05607 -0.00083 0.00000 -0.00964 -0.01301 -3.06908 D5 0.15913 -0.00077 0.00000 -0.21154 -0.21153 -0.05240 D6 2.77400 -0.00049 0.00000 -0.11702 -0.11759 2.65641 D7 -1.58646 0.00222 0.00000 -0.15395 -0.15313 -1.73959 D8 -2.52400 -0.00095 0.00000 -0.16588 -0.16557 -2.68957 D9 0.09087 -0.00067 0.00000 -0.07136 -0.07162 0.01925 D10 2.01359 0.00204 0.00000 -0.10830 -0.10717 1.90643 D11 1.99539 -0.00143 0.00000 -0.22475 -0.22585 1.76954 D12 -1.67293 -0.00115 0.00000 -0.13023 -0.13190 -1.80483 D13 0.24980 0.00156 0.00000 -0.16716 -0.16745 0.08235 D14 -0.10477 0.00142 0.00000 0.06325 0.06397 -0.04080 D15 3.02064 0.00125 0.00000 0.04571 0.04728 3.06792 D16 -2.79602 0.00028 0.00000 0.07411 0.07274 -2.72328 D17 0.32939 0.00012 0.00000 0.05657 0.05606 0.38544 D18 1.84823 -0.00044 0.00000 0.10270 0.09810 1.94633 D19 -1.30956 -0.00060 0.00000 0.08515 0.08142 -1.22814 D20 0.78686 0.00003 0.00000 0.16821 0.16881 0.95567 D21 -1.25057 0.00030 0.00000 0.15538 0.15782 -1.09275 D22 2.93163 -0.00068 0.00000 0.17192 0.17324 3.10487 D23 3.00274 0.00209 0.00000 0.21638 0.21587 -3.06457 D24 0.96531 0.00236 0.00000 0.20355 0.20489 1.17020 D25 -1.13568 0.00137 0.00000 0.22008 0.22031 -0.91537 D26 -1.13609 0.00177 0.00000 0.16659 0.16591 -0.97018 D27 3.10966 0.00203 0.00000 0.15376 0.15492 -3.01860 D28 1.00867 0.00105 0.00000 0.17030 0.17035 1.17902 D29 -0.04897 0.00003 0.00000 0.05779 0.05724 0.00827 D30 3.11651 -0.00066 0.00000 0.06397 0.06233 -3.10435 D31 2.61750 0.00063 0.00000 0.12390 0.12539 2.74289 D32 -0.50022 -0.00005 0.00000 0.13009 0.13049 -0.36973 D33 -1.97980 0.00202 0.00000 0.08430 0.08799 -1.89181 D34 1.18567 0.00134 0.00000 0.09048 0.09309 1.27876 D35 -1.21951 0.00134 0.00000 0.15239 0.15135 -1.06816 D36 0.90293 -0.00006 0.00000 0.16304 0.16119 1.06412 D37 2.94139 0.00093 0.00000 0.16436 0.16313 3.10452 D38 2.82519 0.00069 0.00000 0.17579 0.17582 3.00100 D39 -1.33556 -0.00071 0.00000 0.18644 0.18565 -1.14991 D40 0.70290 0.00029 0.00000 0.18775 0.18759 0.89049 D41 0.73978 -0.00018 0.00000 0.13835 0.13751 0.87730 D42 2.86222 -0.00159 0.00000 0.14900 0.14735 3.00957 D43 -1.38250 -0.00059 0.00000 0.15032 0.14929 -1.23321 D44 -1.15820 -0.00183 0.00000 -0.05333 -0.05026 -1.20846 D45 1.81998 -0.00063 0.00000 -0.07192 -0.07053 1.74945 D46 0.68366 -0.00236 0.00000 -0.05505 -0.05405 0.62961 D47 -2.62135 -0.00115 0.00000 -0.07365 -0.07431 -2.69566 D48 -2.95172 -0.00113 0.00000 -0.02829 -0.02583 -2.97756 D49 0.02645 0.00007 0.00000 -0.04688 -0.04610 -0.01965 D50 0.81481 0.00126 0.00000 0.05254 0.05141 0.86621 D51 -1.40179 0.00143 0.00000 0.07169 0.07029 -1.33150 D52 2.84375 0.00161 0.00000 0.06889 0.06720 2.91096 D53 -1.00314 0.00092 0.00000 0.09419 0.09563 -0.90751 D54 3.06345 0.00108 0.00000 0.11334 0.11450 -3.10523 D55 1.02581 0.00126 0.00000 0.11054 0.11142 1.13723 D56 2.61695 0.00031 0.00000 0.05846 0.05937 2.67632 D57 0.40035 0.00048 0.00000 0.07762 0.07825 0.47860 D58 -1.63729 0.00065 0.00000 0.07481 0.07517 -1.56213 D59 1.12898 0.00308 0.00000 0.01544 0.01195 1.14094 D60 -1.84449 0.00243 0.00000 0.04082 0.03877 -1.80573 D61 -0.49920 0.00028 0.00000 -0.00994 -0.01068 -0.50988 D62 2.81051 -0.00037 0.00000 0.01544 0.01613 2.82664 D63 2.98087 -0.00002 0.00000 -0.04571 -0.04732 2.93355 D64 0.00739 -0.00067 0.00000 -0.02033 -0.02051 -0.01312 D65 -1.53364 0.00061 0.00000 0.05126 0.05145 -1.48219 D66 2.62789 -0.00008 0.00000 0.03264 0.03220 2.66009 D67 0.13071 0.00050 0.00000 0.06981 0.06917 0.19988 D68 -1.99094 -0.00019 0.00000 0.05119 0.04991 -1.94103 D69 2.94566 0.00097 0.00000 0.10331 0.10330 3.04897 D70 0.82401 0.00029 0.00000 0.08469 0.08405 0.90806 D71 0.07504 0.00031 0.00000 -0.00344 -0.00388 0.07116 D72 3.04870 0.00097 0.00000 -0.02773 -0.02943 3.01927 D73 -2.90581 -0.00062 0.00000 0.01695 0.01840 -2.88741 D74 0.06785 0.00005 0.00000 -0.00733 -0.00715 0.06069 D75 0.57427 -0.00157 0.00000 -0.10678 -0.10746 0.46681 D76 2.73540 -0.00358 0.00000 -0.15554 -0.15674 2.57866 D77 -1.55270 -0.00256 0.00000 -0.15948 -0.16007 -1.71277 D78 2.79422 -0.00038 0.00000 -0.11930 -0.11972 2.67450 D79 -1.32784 -0.00238 0.00000 -0.16806 -0.16900 -1.49684 D80 0.66725 -0.00136 0.00000 -0.17200 -0.17232 0.49492 D81 -1.43037 -0.00143 0.00000 -0.12649 -0.12629 -1.55666 D82 0.73076 -0.00344 0.00000 -0.17524 -0.17558 0.55518 D83 2.72585 -0.00241 0.00000 -0.17919 -0.17890 2.54694 Item Value Threshold Converged? Maximum Force 0.024433 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.598054 0.001800 NO RMS Displacement 0.123869 0.001200 NO Predicted change in Energy=-1.018498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.406082 3.561182 -1.868290 2 6 0 -0.923564 1.754977 -0.421249 3 6 0 0.223460 2.619569 -0.453046 4 1 0 -0.938996 0.681758 -0.225870 5 1 0 1.253235 2.335954 -0.240024 6 6 0 -0.098388 3.740381 -1.370775 7 8 0 0.500641 4.718778 -1.787153 8 6 0 -1.921491 2.356201 -1.349316 9 8 0 -3.023727 2.026976 -1.757406 10 6 0 -2.024962 2.040994 1.388402 11 6 0 0.198504 3.599934 1.539023 12 6 0 -2.183266 3.414165 1.228802 13 6 0 -1.037818 4.201927 1.352806 14 1 0 -3.123290 3.839799 0.848918 15 1 0 -1.096671 5.277175 1.119542 16 6 0 -1.023464 1.625647 2.410550 17 6 0 0.339343 2.283042 2.230066 18 1 0 -0.920535 0.514374 2.460051 19 1 0 -1.441398 1.981614 3.398961 20 1 0 0.851586 2.447569 3.217527 21 1 0 1.032668 1.582187 1.688455 22 1 0 1.116413 4.200112 1.439909 23 1 0 -2.833824 1.330655 1.160227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364134 0.000000 3 C 2.354773 1.436731 0.000000 4 H 3.347655 1.090968 2.271129 0.000000 5 H 3.350283 2.260272 1.089152 2.746350 0.000000 6 C 1.410566 2.350392 1.483924 3.372329 2.253419 7 O 2.232085 3.560642 2.502668 4.561545 2.939023 8 C 1.409595 1.489509 2.339546 2.243031 3.363008 9 O 2.232232 2.503994 3.549189 2.915702 4.548661 10 C 3.646921 2.137690 2.963290 2.373336 3.672240 11 C 3.766428 2.916431 2.220378 3.595068 2.423863 12 C 3.196500 2.657521 3.041764 3.336215 3.889669 13 C 3.304790 3.024548 2.712155 3.859220 3.356767 14 H 3.226399 3.286122 3.792731 3.987422 4.754083 15 H 3.459409 3.848361 3.358370 4.790914 4.002656 16 C 4.711812 2.836510 3.277634 2.801567 3.565590 17 C 4.634293 2.983833 2.706616 3.198419 2.634263 18 H 5.315387 3.137036 3.771831 2.691195 3.915844 19 H 5.499111 3.861803 4.244609 3.883483 4.541896 20 H 5.674745 4.107497 3.727899 4.263949 3.482590 21 H 4.744930 2.882283 2.513366 2.891863 2.082269 22 H 4.208966 3.688373 2.622739 4.402084 2.513161 23 H 4.023135 2.515990 3.689300 2.435715 4.435693 6 7 8 9 10 6 C 0.000000 7 O 1.220437 0.000000 8 C 2.289130 3.411772 0.000000 9 O 3.412161 4.434845 1.220594 0.000000 10 C 3.769968 4.861414 2.757746 3.300582 0.000000 11 C 2.928275 3.522293 3.792592 4.870669 2.719703 12 C 3.348273 4.242801 2.799019 3.398251 1.391449 13 C 2.917782 3.534591 3.389550 4.283418 2.375995 14 H 3.753259 4.566656 2.911635 3.176345 2.175561 15 H 3.091923 3.363345 3.912503 4.749123 3.377407 16 C 4.430156 5.432409 3.934051 4.640472 1.490067 17 C 3.909156 4.700732 4.234230 5.222619 2.521294 18 H 5.075261 6.142923 4.348048 4.949579 2.167662 19 H 5.258072 6.177327 4.787165 5.393881 2.094378 20 H 4.860692 5.507120 5.343628 6.320198 3.433006 21 H 3.911008 4.711805 4.307460 5.340987 3.106387 22 H 3.096295 3.325976 4.517593 5.664459 3.812175 23 H 4.437945 5.593307 2.860403 3.005581 1.100410 11 12 13 14 15 11 C 0.000000 12 C 2.409062 0.000000 13 C 1.387647 1.395707 0.000000 14 H 3.401190 1.099600 2.175829 0.000000 15 H 2.160227 2.159498 1.101832 2.499294 0.000000 16 C 2.480036 2.437307 2.785004 3.427890 3.873722 17 C 1.493848 2.940327 2.519579 4.039911 3.501462 18 H 3.408992 3.394002 3.851986 4.301898 4.950986 19 H 2.961015 2.704101 3.046214 3.575518 4.021854 20 H 2.138185 3.754951 3.181949 4.832002 4.025409 21 H 2.188485 3.729565 3.355982 4.803501 4.302405 22 H 1.101178 3.398552 2.155992 4.295832 2.482024 23 H 3.806327 2.183790 3.392186 2.544898 4.312119 16 17 18 19 20 16 C 0.000000 17 C 1.523806 0.000000 18 H 1.117127 2.183661 0.000000 19 H 1.130636 2.151328 1.818143 0.000000 20 H 2.200586 1.124518 2.729730 2.346872 0.000000 21 H 2.179676 1.124829 2.355969 3.034201 1.766278 22 H 3.485554 2.214349 4.332957 3.911779 2.510272 23 H 2.219849 3.481462 2.452861 2.715607 4.366030 21 22 23 21 H 0.000000 22 H 2.631030 0.000000 23 H 3.910505 4.890437 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 2.127006 0.080223 0.252805 2 6 0 0.240929 0.664600 -1.047329 3 6 0 0.339086 -0.768569 -1.023069 4 1 0 -0.202984 1.285126 -1.827136 5 1 0 -0.059858 -1.456832 -1.766970 6 6 0 1.531258 -1.112065 -0.208963 7 8 0 2.094001 -2.147033 0.109828 8 6 0 1.400856 1.172707 -0.263087 9 8 0 1.849387 2.279427 -0.010419 10 6 0 -1.298747 1.330675 0.277609 11 6 0 -1.340988 -1.388674 0.289524 12 6 0 -0.796076 0.678852 1.399473 13 6 0 -0.866216 -0.715076 1.405957 14 1 0 -0.213300 1.218773 2.159721 15 1 0 -0.376262 -1.274498 2.218993 16 6 0 -2.505093 0.709338 -0.337996 17 6 0 -2.339824 -0.775706 -0.636854 18 1 0 -2.832102 1.260575 -1.252970 19 1 0 -3.320512 0.808317 0.438942 20 1 0 -3.313834 -1.327967 -0.532684 21 1 0 -2.071108 -0.919736 -1.719577 22 1 0 -1.213508 -2.480073 0.217481 23 1 0 -1.150788 2.408886 0.114909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2675726 0.8539999 0.6472514 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 468.6600704529 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) = -0.453309620391E-01 A.U. after 16 cycles Convg = 0.2712D-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 -0.000681432 -0.000560376 -0.000815740 2 6 0.022715063 0.018674854 -0.005935736 3 6 -0.025877858 -0.018236480 0.003860573 4 1 0.003273464 -0.000278782 0.001177972 5 1 0.000765900 -0.000079275 -0.001152529 6 6 -0.002824219 -0.004431506 0.000683177 7 8 0.000328405 0.000534321 0.000959301 8 6 0.003938288 0.002167723 -0.001949714 9 8 -0.001200534 -0.000086902 0.000888674 10 6 -0.000943651 -0.001045798 0.003482011 11 6 0.004117373 -0.003694102 -0.002838333 12 6 -0.004072523 -0.000455684 -0.003434995 13 6 0.003520246 0.008257778 -0.000822083 14 1 -0.000329368 0.000906339 0.000370793 15 1 0.000382002 0.000664286 0.000723135 16 6 0.005138480 -0.002205040 0.006041157 17 6 -0.003080403 0.000914727 -0.000833723 18 1 0.000633230 -0.000897650 -0.001179183 19 1 0.000632819 -0.004087174 0.000684529 20 1 -0.004909094 0.000876690 0.002492237 21 1 -0.001178140 0.002388586 -0.002309735 22 1 0.000767858 -0.000119070 -0.000015377 23 1 -0.001115908 0.000792536 -0.000076411 ------------------------------------------------------------------- Cartesian Forces: Max 0.025877858 RMS 0.005771018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026325307 RMS 0.002795755 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 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 --- -0.06223 -0.00132 0.00389 0.00717 0.01024 Eigenvalues --- 0.01063 0.01411 0.01564 0.01852 0.02115 Eigenvalues --- 0.02253 0.02436 0.02633 0.02767 0.03041 Eigenvalues --- 0.03304 0.03390 0.03424 0.03717 0.03822 Eigenvalues --- 0.04097 0.04250 0.04404 0.04758 0.05440 Eigenvalues --- 0.05751 0.06265 0.07224 0.07775 0.08127 Eigenvalues --- 0.08609 0.08934 0.09978 0.10860 0.11671 Eigenvalues --- 0.12413 0.13627 0.15347 0.16293 0.21354 Eigenvalues --- 0.25680 0.25966 0.28423 0.28741 0.29820 Eigenvalues --- 0.31192 0.32293 0.33165 0.33632 0.35367 Eigenvalues --- 0.35469 0.35538 0.36176 0.36564 0.39727 Eigenvalues --- 0.41042 0.46074 0.47296 0.49907 0.50737 Eigenvalues --- 0.80940 1.10798 1.11568 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.60704 0.55480 -0.15572 0.15208 -0.13133 D61 D68 D67 D6 D47 1 0.13064 -0.12339 -0.12315 0.11866 -0.11733 RFO step: Lambda0=5.743043034D-04 Lambda=-9.45297738D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08917037 RMS(Int)= 0.01017490 Iteration 2 RMS(Cart)= 0.00991387 RMS(Int)= 0.00181027 Iteration 3 RMS(Cart)= 0.00013888 RMS(Int)= 0.00180551 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00180551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66558 -0.00306 0.00000 -0.00299 -0.00226 2.66332 R2 2.66375 -0.00452 0.00000 -0.00441 -0.00365 2.66010 R3 2.71503 -0.02633 0.00000 -0.10235 -0.10208 2.61295 R4 2.06163 0.00044 0.00000 0.00784 0.00784 2.06947 R5 2.81476 0.00078 0.00000 0.01250 0.01226 2.82703 R6 4.03965 0.00456 0.00000 0.00358 0.00337 4.04302 R7 2.05820 0.00052 0.00000 0.01329 0.01329 2.07149 R8 2.80421 -0.00128 0.00000 0.01415 0.01384 2.81805 R9 4.19591 0.00058 0.00000 -0.08330 -0.08235 4.11355 R10 2.30629 0.00026 0.00000 0.00010 0.00010 2.30639 R11 2.30659 0.00081 0.00000 0.00040 0.00040 2.30699 R12 2.62946 0.00518 0.00000 0.01446 0.01435 2.64380 R13 2.81582 0.00390 0.00000 0.00516 0.00589 2.82171 R14 2.07947 0.00032 0.00000 0.00370 0.00370 2.08317 R15 2.62227 0.00117 0.00000 0.01057 0.01025 2.63252 R16 2.82296 -0.00198 0.00000 0.01102 0.00977 2.83273 R17 2.08092 0.00058 0.00000 0.00418 0.00418 2.08511 R18 2.63750 0.00478 0.00000 0.01001 0.00950 2.64700 R19 2.07794 0.00050 0.00000 0.00215 0.00215 2.08009 R20 2.08216 0.00047 0.00000 -0.00158 -0.00158 2.08058 R21 2.87958 -0.00504 0.00000 -0.00922 -0.00998 2.86959 R22 2.11106 0.00090 0.00000 0.00830 0.00830 2.11937 R23 2.13659 -0.00092 0.00000 -0.00934 -0.00934 2.12726 R24 2.12503 0.00008 0.00000 -0.00761 -0.00761 2.11742 R25 2.12562 -0.00110 0.00000 -0.01046 -0.01046 2.11516 A1 1.89412 -0.00663 0.00000 -0.01897 -0.01862 1.87550 A2 2.22338 -0.00243 0.00000 -0.01622 -0.01587 2.20751 A3 1.85270 0.00222 0.00000 0.01405 0.01381 1.86651 A4 1.92789 0.00184 0.00000 -0.01670 -0.01963 1.90827 A5 2.09345 0.00017 0.00000 -0.00767 -0.00778 2.08567 A6 1.54352 -0.00050 0.00000 0.01218 0.01275 1.55627 A7 1.69941 -0.00134 0.00000 0.02466 0.02668 1.72610 A8 2.20657 -0.00122 0.00000 -0.00708 -0.00851 2.19806 A9 1.87031 0.00149 0.00000 0.00837 0.00865 1.87896 A10 1.80994 0.00362 0.00000 0.04679 0.04535 1.85530 A11 2.12082 -0.00054 0.00000 -0.01883 -0.01853 2.10229 A12 1.52090 -0.00054 0.00000 0.02236 0.02290 1.54380 A13 1.79151 -0.00276 0.00000 -0.03477 -0.03423 1.75729 A14 1.89996 0.00197 0.00000 0.00027 -0.00052 1.89944 A15 2.02255 -0.00027 0.00000 0.01129 0.01169 2.03424 A16 2.36036 -0.00171 0.00000 -0.01144 -0.01106 2.34931 A17 1.90654 0.00092 0.00000 -0.00178 -0.00252 1.90402 A18 2.02380 0.00011 0.00000 0.01158 0.01187 2.03567 A19 2.35244 -0.00103 0.00000 -0.00928 -0.00899 2.34345 A20 1.66449 -0.00153 0.00000 0.00925 0.01057 1.67506 A21 1.76922 -0.00080 0.00000 -0.03508 -0.03834 1.73088 A22 1.68788 0.00118 0.00000 0.00644 0.00814 1.69602 A23 2.01554 0.00304 0.00000 0.05910 0.05826 2.07380 A24 2.12896 -0.00104 0.00000 -0.03911 -0.03940 2.08956 A25 2.04468 -0.00150 0.00000 -0.01232 -0.01099 2.03370 A26 1.65205 0.00044 0.00000 0.03789 0.03910 1.69115 A27 1.59554 -0.00223 0.00000 0.01928 0.01627 1.61181 A28 1.72190 0.00181 0.00000 0.00334 0.00488 1.72677 A29 2.12764 0.00153 0.00000 -0.01596 -0.01884 2.10880 A30 2.08764 -0.00115 0.00000 -0.00306 -0.00388 2.08376 A31 2.03032 -0.00035 0.00000 0.00091 0.00262 2.03294 A32 2.04142 -0.00109 0.00000 0.01174 0.01004 2.05147 A33 2.11634 0.00133 0.00000 0.01448 0.01541 2.13174 A34 2.11042 -0.00036 0.00000 -0.02306 -0.02227 2.08815 A35 2.09239 -0.00381 0.00000 -0.03029 -0.03213 2.06026 A36 2.09365 0.00140 0.00000 0.00249 0.00288 2.09653 A37 2.08077 0.00230 0.00000 0.03415 0.03520 2.11597 A38 1.98188 -0.00508 0.00000 -0.01844 -0.02833 1.95355 A39 1.94938 0.00136 0.00000 -0.00397 -0.00054 1.94884 A40 1.83742 0.00238 0.00000 0.01894 0.02162 1.85905 A41 1.93051 0.00159 0.00000 0.00434 0.00565 1.93616 A42 1.87372 0.00148 0.00000 0.03572 0.04019 1.91390 A43 1.88442 -0.00158 0.00000 -0.03551 -0.03699 1.84743 A44 1.92921 0.00554 0.00000 0.06641 0.05928 1.98848 A45 1.89672 0.00022 0.00000 0.00108 0.00412 1.90084 A46 1.94605 -0.00353 0.00000 -0.06231 -0.05805 1.88800 A47 1.91716 -0.00133 0.00000 0.02203 0.02519 1.94235 A48 1.80617 0.00300 0.00000 0.08611 0.08440 1.89057 A49 3.84637 0.00420 0.00000 0.08844 0.08446 3.93083 A50 2.17958 -0.00253 0.00000 -0.08714 -0.08760 2.09198 D1 -0.03416 -0.00063 0.00000 0.01205 0.01266 -0.02150 D2 3.08476 -0.00080 0.00000 0.01640 0.01719 3.10195 D3 0.04657 0.00044 0.00000 -0.03670 -0.03651 0.01006 D4 -3.06908 0.00034 0.00000 -0.05320 -0.05334 -3.12241 D5 -0.05240 0.00076 0.00000 -0.01248 -0.01245 -0.06485 D6 2.65641 0.00013 0.00000 -0.05846 -0.05818 2.59824 D7 -1.73959 -0.00093 0.00000 -0.07499 -0.07426 -1.81385 D8 -2.68957 0.00050 0.00000 0.00812 0.00780 -2.68177 D9 0.01925 -0.00013 0.00000 -0.03786 -0.03792 -0.01868 D10 1.90643 -0.00119 0.00000 -0.05439 -0.05401 1.85242 D11 1.76954 0.00028 0.00000 -0.01980 -0.02090 1.74864 D12 -1.80483 -0.00035 0.00000 -0.06579 -0.06663 -1.87146 D13 0.08235 -0.00141 0.00000 -0.08232 -0.08271 -0.00036 D14 -0.04080 -0.00039 0.00000 0.04614 0.04680 0.00600 D15 3.06792 -0.00022 0.00000 0.06753 0.06829 3.13621 D16 -2.72328 0.00035 0.00000 0.06853 0.06881 -2.65447 D17 0.38544 0.00051 0.00000 0.08992 0.09029 0.47573 D18 1.94633 0.00169 0.00000 0.04118 0.03984 1.98617 D19 -1.22814 0.00186 0.00000 0.06257 0.06133 -1.16681 D20 0.95567 0.00215 0.00000 0.06187 0.06140 1.01707 D21 -1.09275 -0.00042 0.00000 0.00514 0.00632 -1.08643 D22 3.10487 0.00100 0.00000 0.02489 0.02474 3.12961 D23 -3.06457 -0.00025 0.00000 0.04505 0.04447 -3.02010 D24 1.17020 -0.00283 0.00000 -0.01168 -0.01061 1.15958 D25 -0.91537 -0.00140 0.00000 0.00807 0.00781 -0.90757 D26 -0.97018 -0.00020 0.00000 0.04000 0.04009 -0.93009 D27 -3.01860 -0.00278 0.00000 -0.01672 -0.01500 -3.03359 D28 1.17902 -0.00135 0.00000 0.00302 0.00342 1.18244 D29 0.00827 0.00052 0.00000 0.01756 0.01739 0.02565 D30 -3.10435 0.00070 0.00000 0.01151 0.01121 -3.09314 D31 2.74289 -0.00032 0.00000 -0.02262 -0.02286 2.72003 D32 -0.36973 -0.00014 0.00000 -0.02868 -0.02904 -0.39876 D33 -1.89181 -0.00286 0.00000 -0.02282 -0.02140 -1.91321 D34 1.27876 -0.00268 0.00000 -0.02888 -0.02758 1.25118 D35 -1.06816 -0.00220 0.00000 0.05853 0.05934 -1.00882 D36 1.06412 -0.00088 0.00000 0.04767 0.04653 1.11065 D37 3.10452 -0.00145 0.00000 0.05248 0.05287 -3.12580 D38 3.00100 -0.00123 0.00000 0.05426 0.05426 3.05526 D39 -1.14991 0.00009 0.00000 0.04339 0.04145 -1.10846 D40 0.89049 -0.00048 0.00000 0.04820 0.04779 0.93828 D41 0.87730 -0.00033 0.00000 0.07118 0.07098 0.94828 D42 3.00957 0.00099 0.00000 0.06032 0.05817 3.06774 D43 -1.23321 0.00042 0.00000 0.06513 0.06451 -1.16870 D44 -1.20846 0.00175 0.00000 0.03316 0.03346 -1.17500 D45 1.74945 0.00096 0.00000 0.04977 0.05176 1.80121 D46 0.62961 0.00074 0.00000 0.01176 0.00907 0.63868 D47 -2.69566 -0.00005 0.00000 0.02837 0.02737 -2.66829 D48 -2.97756 0.00156 0.00000 0.02803 0.02596 -2.95160 D49 -0.01965 0.00077 0.00000 0.04463 0.04426 0.02461 D50 0.86621 -0.00023 0.00000 0.16557 0.16152 1.02773 D51 -1.33150 0.00058 0.00000 0.17785 0.17667 -1.15483 D52 2.91096 0.00037 0.00000 0.21105 0.20845 3.11940 D53 -0.90751 0.00102 0.00000 0.15554 0.15372 -0.75379 D54 -3.10523 0.00183 0.00000 0.16781 0.16888 -2.93635 D55 1.13723 0.00162 0.00000 0.20102 0.20065 1.33788 D56 2.67632 0.00019 0.00000 0.14878 0.14605 2.82237 D57 0.47860 0.00100 0.00000 0.16106 0.16121 0.63981 D58 -1.56213 0.00079 0.00000 0.19427 0.19298 -1.36915 D59 1.14094 -0.00226 0.00000 -0.01438 -0.01427 1.12667 D60 -1.80573 -0.00191 0.00000 -0.05558 -0.05654 -1.86227 D61 -0.50988 -0.00010 0.00000 -0.05904 -0.05480 -0.56467 D62 2.82664 0.00025 0.00000 -0.10024 -0.09707 2.72957 D63 2.93355 -0.00013 0.00000 0.01165 0.01424 2.94779 D64 -0.01312 0.00022 0.00000 -0.02955 -0.02803 -0.04115 D65 -1.48219 0.00164 0.00000 0.13960 0.14414 -1.33805 D66 2.66009 0.00234 0.00000 0.17389 0.17586 2.83595 D67 0.19988 0.00090 0.00000 0.19499 0.19803 0.39792 D68 -1.94103 0.00160 0.00000 0.22929 0.22976 -1.71127 D69 3.04897 0.00078 0.00000 0.12596 0.13000 -3.10422 D70 0.90806 0.00148 0.00000 0.16025 0.16172 1.06978 D71 0.07116 -0.00002 0.00000 -0.03423 -0.03346 0.03770 D72 3.01927 -0.00046 0.00000 0.00319 0.00559 3.02485 D73 -2.88741 0.00057 0.00000 -0.05496 -0.05539 -2.94280 D74 0.06069 0.00013 0.00000 -0.01754 -0.01635 0.04435 D75 0.46681 -0.00138 0.00000 -0.23642 -0.23595 0.23087 D76 2.57866 0.00032 0.00000 -0.23156 -0.23146 2.34720 D77 -1.71277 0.00115 0.00000 -0.14928 -0.14834 -1.86111 D78 2.67450 -0.00225 0.00000 -0.25279 -0.25408 2.42042 D79 -1.49684 -0.00055 0.00000 -0.24792 -0.24959 -1.74643 D80 0.49492 0.00028 0.00000 -0.16565 -0.16648 0.32845 D81 -1.55666 -0.00240 0.00000 -0.27207 -0.27170 -1.82836 D82 0.55518 -0.00070 0.00000 -0.26720 -0.26721 0.28797 D83 2.54694 0.00013 0.00000 -0.18493 -0.18409 2.36285 Item Value Threshold Converged? Maximum Force 0.026325 0.000450 NO RMS Force 0.002796 0.000300 NO Maximum Displacement 0.553828 0.001800 NO RMS Displacement 0.094637 0.001200 NO Predicted change in Energy=-9.309762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.352917 3.555819 -1.904984 2 6 0 -0.951941 1.761446 -0.416164 3 6 0 0.182021 2.552655 -0.420236 4 1 0 -0.990731 0.680033 -0.247885 5 1 0 1.201636 2.216860 -0.198324 6 6 0 -0.053390 3.675597 -1.372816 7 8 0 0.617939 4.610975 -1.777761 8 6 0 -1.930208 2.396775 -1.352839 9 8 0 -3.060984 2.120138 -1.720523 10 6 0 -2.012931 2.053535 1.418594 11 6 0 0.185884 3.624618 1.474318 12 6 0 -2.192524 3.432475 1.265009 13 6 0 -1.052124 4.244065 1.318529 14 1 0 -3.155832 3.866796 0.956746 15 1 0 -1.107075 5.321252 1.097529 16 6 0 -0.974859 1.564874 2.374221 17 6 0 0.316369 2.356158 2.262374 18 1 0 -0.783659 0.466580 2.251725 19 1 0 -1.406591 1.688541 3.406453 20 1 0 0.663913 2.606093 3.297866 21 1 0 1.116728 1.758582 1.757255 22 1 0 1.107892 4.214630 1.335543 23 1 0 -2.848243 1.366476 1.205483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.365828 0.000000 3 C 2.359417 1.382714 0.000000 4 H 3.338757 1.095114 2.216250 0.000000 5 H 3.351304 2.211957 1.096184 2.677829 0.000000 6 C 1.409369 2.320895 1.491249 3.334288 2.254425 7 O 2.239155 3.526795 2.503912 4.514492 2.926962 8 C 1.407662 1.495998 2.314208 2.247385 3.342712 9 O 2.238906 2.505608 3.520639 2.920361 4.527292 10 C 3.706568 2.139475 2.906584 2.389258 3.602019 11 C 3.713802 2.887902 2.176799 3.608460 2.410656 12 C 3.281617 2.675393 3.041809 3.362899 3.890936 13 C 3.309863 3.030279 2.721633 3.893551 3.389666 14 H 3.396573 3.342830 3.842435 4.036614 4.800417 15 H 3.491744 3.871376 3.410353 4.833692 4.080028 16 C 4.734805 2.797394 3.181678 2.767424 3.432230 17 C 4.646781 3.022724 2.693150 3.289272 2.618805 18 H 5.210152 2.970291 3.524716 2.517239 3.606608 19 H 5.630362 3.850250 4.232486 3.813688 4.480669 20 H 5.660321 4.137443 3.749581 4.361181 3.558651 21 H 4.768774 3.000526 2.499140 3.102457 2.010353 22 H 4.121969 3.650959 2.588853 4.405092 2.520441 23 H 4.087081 2.526203 3.637648 2.456386 4.369823 6 7 8 9 10 6 C 0.000000 7 O 1.220489 0.000000 8 C 2.271175 3.402396 0.000000 9 O 3.403818 4.443199 1.220808 0.000000 10 C 3.776620 4.866072 2.793832 3.310122 0.000000 11 C 2.857625 3.425724 3.738752 4.797147 2.702997 12 C 3.404868 4.306509 2.827475 3.374886 1.399041 13 C 2.926425 3.537053 3.364479 4.216921 2.394072 14 H 3.884400 4.719394 2.999550 3.198058 2.192588 15 H 3.149768 3.427456 3.903129 4.691087 3.406116 16 C 4.398243 5.390240 3.936461 4.628948 1.493186 17 C 3.884874 4.636576 4.256587 5.227398 2.495833 18 H 4.895751 5.947877 4.246541 4.868184 2.173394 19 H 5.349856 6.286129 4.840107 5.404551 2.110084 20 H 4.844959 5.457440 5.329384 6.268591 3.316998 21 H 3.852463 4.569604 4.400432 5.447838 3.161717 22 H 2.995720 3.176445 4.445453 5.577272 3.796941 23 H 4.448693 5.607222 2.906771 3.028989 1.102367 11 12 13 14 15 11 C 0.000000 12 C 2.395319 0.000000 13 C 1.393072 1.400734 0.000000 14 H 3.390221 1.100738 2.167673 0.000000 15 H 2.166168 2.184886 1.100996 2.516479 0.000000 16 C 2.529762 2.490179 2.880715 3.473431 3.969609 17 C 1.499016 2.906499 2.515514 4.005356 3.489246 18 H 3.393756 3.428562 3.900297 4.343460 5.000460 19 H 3.165047 2.871372 3.319003 3.715603 4.314792 20 H 2.142716 3.602033 3.089581 4.654102 3.917904 21 H 2.104428 3.741039 3.327766 4.831165 4.251254 22 H 1.103391 3.392563 2.160283 4.294627 2.487437 23 H 3.791755 2.168378 3.394015 2.531419 4.322450 16 17 18 19 20 16 C 0.000000 17 C 1.518522 0.000000 18 H 1.121522 2.186476 0.000000 19 H 1.125695 2.173297 1.792939 0.000000 20 H 2.150077 1.120490 2.787004 2.267307 0.000000 21 H 2.189271 1.119294 2.350583 3.015278 1.815709 22 H 3.526742 2.222486 4.297119 4.122187 2.575892 23 H 2.216952 3.480123 2.483333 2.650727 4.271996 21 22 23 21 H 0.000000 22 H 2.492006 0.000000 23 H 4.022337 4.876464 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 2.153145 0.080401 0.232471 2 6 0 0.245118 0.655690 -1.042525 3 6 0 0.316100 -0.724818 -1.009999 4 1 0 -0.171088 1.267416 -1.849891 5 1 0 -0.087589 -1.407809 -1.766423 6 6 0 1.528633 -1.097028 -0.225749 7 8 0 2.070561 -2.151016 0.065826 8 6 0 1.405700 1.170672 -0.251416 9 8 0 1.815932 2.284759 0.032999 10 6 0 -1.342255 1.313618 0.232124 11 6 0 -1.257225 -1.385832 0.341356 12 6 0 -0.845830 0.723401 1.399395 13 6 0 -0.826265 -0.675893 1.459797 14 1 0 -0.341336 1.309239 2.182914 15 1 0 -0.350122 -1.204496 2.300071 16 6 0 -2.492561 0.668187 -0.467747 17 6 0 -2.334414 -0.840008 -0.546783 18 1 0 -2.656819 1.107791 -1.486363 19 1 0 -3.413038 0.921706 0.128609 20 1 0 -3.311535 -1.309227 -0.262942 21 1 0 -2.075296 -1.167576 -1.585231 22 1 0 -1.081479 -2.473918 0.289840 23 1 0 -1.210816 2.395795 0.068326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643433 0.8579936 0.6514267 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 468.9423477129 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) = -0.483207249024E-01 A.U. after 15 cycles Convg = 0.5899D-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 0.000339344 -0.000736300 0.000427781 2 6 -0.023223214 -0.016635698 -0.003198152 3 6 0.024414593 0.014773763 -0.000620076 4 1 -0.000117684 0.000457523 0.001797542 5 1 -0.000415362 0.001992117 -0.002187013 6 6 0.002222008 0.001001917 0.000745113 7 8 -0.001140031 -0.000165454 0.000302114 8 6 -0.002736531 -0.002382831 -0.000307402 9 8 0.000801429 0.000794785 -0.000287233 10 6 -0.005815726 0.003112256 0.001219473 11 6 -0.002998892 0.000116256 0.004764915 12 6 0.005208551 0.000091871 0.001151223 13 6 0.000435024 -0.002793166 0.001978372 14 1 -0.000125265 -0.002258506 -0.000068293 15 1 -0.001402602 -0.000928642 -0.000974091 16 6 -0.002156675 0.001817031 -0.005587573 17 6 0.001114068 0.006918160 -0.004525063 18 1 0.000605086 0.001247135 -0.002816999 19 1 0.000535111 0.000358626 0.001142091 20 1 0.002526425 0.001402241 0.001036821 21 1 0.002328560 -0.006444739 0.005424678 22 1 -0.000126703 -0.001743425 0.000284360 23 1 -0.000271512 0.000005080 0.000297411 ------------------------------------------------------------------- Cartesian Forces: Max 0.024414593 RMS 0.005400180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023958624 RMS 0.002548923 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 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 --- -0.06266 -0.00108 0.00376 0.00716 0.01034 Eigenvalues --- 0.01065 0.01422 0.01585 0.01856 0.02117 Eigenvalues --- 0.02259 0.02518 0.02636 0.02808 0.03053 Eigenvalues --- 0.03326 0.03395 0.03448 0.03798 0.03840 Eigenvalues --- 0.04170 0.04271 0.04478 0.04806 0.05483 Eigenvalues --- 0.05773 0.06322 0.07255 0.07835 0.08265 Eigenvalues --- 0.08697 0.09011 0.10147 0.10868 0.11719 Eigenvalues --- 0.12426 0.13669 0.15357 0.16483 0.21589 Eigenvalues --- 0.25763 0.25962 0.28614 0.28844 0.29866 Eigenvalues --- 0.31198 0.32302 0.33212 0.33637 0.35394 Eigenvalues --- 0.35644 0.35825 0.36246 0.36738 0.39766 Eigenvalues --- 0.41085 0.46266 0.47419 0.50196 0.51038 Eigenvalues --- 0.81061 1.10798 1.11569 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.60790 0.55198 -0.16124 0.14941 -0.13144 D67 D68 D61 D47 D6 1 -0.12889 -0.12828 0.12815 -0.11991 0.11900 RFO step: Lambda0=5.557439042D-05 Lambda=-7.54610533D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06547045 RMS(Int)= 0.01803224 Iteration 2 RMS(Cart)= 0.01546920 RMS(Int)= 0.00121942 Iteration 3 RMS(Cart)= 0.00050083 RMS(Int)= 0.00110486 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00110486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66332 0.00297 0.00000 0.00150 0.00219 2.66551 R2 2.66010 0.00252 0.00000 0.00089 0.00152 2.66162 R3 2.61295 0.02396 0.00000 0.08222 0.08056 2.69351 R4 2.06947 -0.00017 0.00000 -0.00611 -0.00611 2.06335 R5 2.82703 -0.00082 0.00000 -0.01979 -0.02006 2.80696 R6 4.04302 -0.00025 0.00000 0.04644 0.04638 4.08940 R7 2.07149 -0.00144 0.00000 -0.01200 -0.01200 2.05949 R8 2.81805 -0.00149 0.00000 -0.01234 -0.01253 2.80553 R9 4.11355 0.00157 0.00000 0.00184 0.00139 4.11495 R10 2.30639 -0.00085 0.00000 0.00029 0.00029 2.30669 R11 2.30699 -0.00084 0.00000 -0.00014 -0.00014 2.30686 R12 2.64380 -0.00516 0.00000 -0.01129 -0.01122 2.63258 R13 2.82171 -0.00190 0.00000 -0.00059 -0.00055 2.82116 R14 2.08317 0.00015 0.00000 0.00071 0.00071 2.08388 R15 2.63252 0.00013 0.00000 -0.00710 -0.00703 2.62549 R16 2.83273 -0.00140 0.00000 -0.04503 -0.04449 2.78824 R17 2.08511 -0.00107 0.00000 -0.00169 -0.00169 2.08341 R18 2.64700 -0.00125 0.00000 -0.00015 -0.00001 2.64699 R19 2.08009 -0.00076 0.00000 -0.00158 -0.00158 2.07852 R20 2.08058 -0.00064 0.00000 -0.00090 -0.00090 2.07968 R21 2.86959 0.00355 0.00000 0.00950 0.01022 2.87981 R22 2.11937 -0.00081 0.00000 0.00337 0.00337 2.12274 R23 2.12726 0.00088 0.00000 0.00146 0.00146 2.12872 R24 2.11742 0.00205 0.00000 0.02195 0.02195 2.13937 R25 2.11516 0.00266 0.00000 0.01612 0.01612 2.13128 A1 1.87550 0.00591 0.00000 0.01421 0.01440 1.88990 A2 2.20751 0.00062 0.00000 -0.03101 -0.03224 2.17527 A3 1.86651 -0.00122 0.00000 -0.00105 -0.00055 1.86596 A4 1.90827 -0.00240 0.00000 -0.02919 -0.02925 1.87902 A5 2.08567 0.00074 0.00000 0.04088 0.04138 2.12704 A6 1.55627 0.00088 0.00000 0.00699 0.00604 1.56231 A7 1.72610 0.00147 0.00000 0.01152 0.01158 1.73768 A8 2.19806 0.00216 0.00000 0.02102 0.01975 2.21781 A9 1.87896 -0.00231 0.00000 -0.01664 -0.01626 1.86270 A10 1.85530 -0.00242 0.00000 0.01444 0.01406 1.86936 A11 2.10229 0.00018 0.00000 -0.01357 -0.01299 2.08930 A12 1.54380 -0.00002 0.00000 0.01689 0.01628 1.56008 A13 1.75729 0.00275 0.00000 -0.01460 -0.01388 1.74341 A14 1.89944 -0.00078 0.00000 0.00512 0.00446 1.90390 A15 2.03424 -0.00034 0.00000 -0.01190 -0.01160 2.02264 A16 2.34931 0.00113 0.00000 0.00698 0.00729 2.35659 A17 1.90402 -0.00158 0.00000 -0.00091 -0.00175 1.90227 A18 2.03567 -0.00013 0.00000 -0.01146 -0.01112 2.02454 A19 2.34345 0.00171 0.00000 0.01255 0.01288 2.35633 A20 1.67506 0.00166 0.00000 0.02442 0.02539 1.70045 A21 1.73088 -0.00009 0.00000 -0.08327 -0.08343 1.64745 A22 1.69602 -0.00125 0.00000 0.01965 0.01807 1.71409 A23 2.07380 -0.00348 0.00000 0.00255 -0.00006 2.07374 A24 2.08956 0.00129 0.00000 0.01942 0.01925 2.10881 A25 2.03370 0.00204 0.00000 -0.00519 -0.00345 2.03025 A26 1.69115 -0.00025 0.00000 0.00947 0.01033 1.70148 A27 1.61181 0.00204 0.00000 0.02142 0.02041 1.63222 A28 1.72677 -0.00163 0.00000 -0.02080 -0.02123 1.70554 A29 2.10880 -0.00129 0.00000 -0.00372 -0.00521 2.10358 A30 2.08376 0.00116 0.00000 0.00858 0.00863 2.09239 A31 2.03294 0.00005 0.00000 -0.00880 -0.00720 2.02574 A32 2.05147 0.00153 0.00000 0.01573 0.01478 2.06624 A33 2.13174 -0.00305 0.00000 -0.05322 -0.05268 2.07906 A34 2.08815 0.00162 0.00000 0.03714 0.03757 2.12572 A35 2.06026 0.00243 0.00000 0.00607 0.00504 2.06530 A36 2.09653 0.00038 0.00000 0.03008 0.03041 2.12694 A37 2.11597 -0.00276 0.00000 -0.03869 -0.03819 2.07778 A38 1.95355 0.00508 0.00000 0.04604 0.04012 1.99367 A39 1.94884 -0.00143 0.00000 -0.04192 -0.03917 1.90967 A40 1.85905 -0.00173 0.00000 0.01923 0.02037 1.87942 A41 1.93616 -0.00155 0.00000 -0.02657 -0.02390 1.91226 A42 1.91390 -0.00229 0.00000 -0.01616 -0.01606 1.89784 A43 1.84743 0.00167 0.00000 0.01988 0.01909 1.86652 A44 1.98848 -0.00379 0.00000 -0.00539 -0.01000 1.97849 A45 1.90084 -0.00020 0.00000 -0.03091 -0.02890 1.87194 A46 1.88800 0.00196 0.00000 0.01759 0.01710 1.90510 A47 1.94235 -0.00174 0.00000 -0.04672 -0.04473 1.89762 A48 1.89057 -0.00218 0.00000 -0.06629 -0.06771 1.82286 A49 3.93083 -0.00554 0.00000 -0.05211 -0.05473 3.87611 A50 2.09198 0.00379 0.00000 0.12799 0.12747 2.21945 D1 -0.02150 0.00069 0.00000 0.01848 0.01883 -0.00267 D2 3.10195 0.00090 0.00000 0.02775 0.02794 3.12989 D3 0.01006 -0.00055 0.00000 -0.00328 -0.00307 0.00699 D4 -3.12241 -0.00098 0.00000 -0.02064 -0.02022 3.14056 D5 -0.06485 0.00085 0.00000 0.08261 0.08248 0.01762 D6 2.59824 0.00073 0.00000 0.05719 0.05681 2.65505 D7 -1.81385 0.00187 0.00000 0.04015 0.04044 -1.77341 D8 -2.68177 0.00046 0.00000 0.05086 0.05119 -2.63058 D9 -0.01868 0.00035 0.00000 0.02543 0.02552 0.00684 D10 1.85242 0.00148 0.00000 0.00840 0.00915 1.86157 D11 1.74864 0.00035 0.00000 0.05043 0.05041 1.79905 D12 -1.87146 0.00023 0.00000 0.02501 0.02475 -1.84671 D13 -0.00036 0.00137 0.00000 0.00797 0.00837 0.00801 D14 0.00600 0.00010 0.00000 -0.01463 -0.01473 -0.00873 D15 3.13621 0.00061 0.00000 0.00684 0.00686 -3.14012 D16 -2.65447 -0.00027 0.00000 -0.01923 -0.01914 -2.67361 D17 0.47573 0.00024 0.00000 0.00224 0.00245 0.47819 D18 1.98617 -0.00229 0.00000 -0.04212 -0.04213 1.94405 D19 -1.16681 -0.00179 0.00000 -0.02064 -0.02054 -1.18734 D20 1.01707 -0.00191 0.00000 -0.02770 -0.02729 0.98978 D21 -1.08643 0.00130 0.00000 -0.01838 -0.01534 -1.10177 D22 3.12961 -0.00048 0.00000 0.00127 0.00252 3.13212 D23 -3.02010 -0.00148 0.00000 -0.06616 -0.06678 -3.08689 D24 1.15958 0.00173 0.00000 -0.05684 -0.05483 1.10475 D25 -0.90757 -0.00005 0.00000 -0.03719 -0.03698 -0.94454 D26 -0.93009 -0.00047 0.00000 -0.02264 -0.02264 -0.95273 D27 -3.03359 0.00274 0.00000 -0.01332 -0.01069 -3.04428 D28 1.18244 0.00096 0.00000 0.00633 0.00717 1.18961 D29 0.02565 -0.00077 0.00000 -0.02862 -0.02847 -0.00281 D30 -3.09314 -0.00100 0.00000 -0.03998 -0.03978 -3.13292 D31 2.72003 -0.00017 0.00000 -0.04100 -0.04105 2.67898 D32 -0.39876 -0.00041 0.00000 -0.05236 -0.05236 -0.45113 D33 -1.91321 0.00151 0.00000 -0.03304 -0.03314 -1.94634 D34 1.25118 0.00127 0.00000 -0.04440 -0.04445 1.20674 D35 -1.00882 0.00151 0.00000 0.00609 0.00509 -1.00373 D36 1.11065 0.00051 0.00000 0.00704 0.00486 1.11550 D37 -3.12580 0.00075 0.00000 -0.00034 -0.00140 -3.12720 D38 3.05526 -0.00031 0.00000 -0.02472 -0.02487 3.03039 D39 -1.10846 -0.00132 0.00000 -0.02377 -0.02510 -1.13356 D40 0.93828 -0.00107 0.00000 -0.03115 -0.03136 0.90692 D41 0.94828 -0.00071 0.00000 -0.01313 -0.01369 0.93458 D42 3.06774 -0.00172 0.00000 -0.01217 -0.01392 3.05382 D43 -1.16870 -0.00147 0.00000 -0.01955 -0.02018 -1.18888 D44 -1.17500 -0.00156 0.00000 0.02059 0.02071 -1.15429 D45 1.80121 -0.00064 0.00000 0.02199 0.02224 1.82345 D46 0.63868 -0.00153 0.00000 -0.06151 -0.06162 0.57706 D47 -2.66829 -0.00060 0.00000 -0.06011 -0.06009 -2.72838 D48 -2.95160 -0.00139 0.00000 -0.02163 -0.02153 -2.97313 D49 0.02461 -0.00046 0.00000 -0.02023 -0.02000 0.00461 D50 1.02773 0.00171 0.00000 0.14435 0.14561 1.17334 D51 -1.15483 0.00097 0.00000 0.17647 0.17743 -0.97740 D52 3.11940 0.00072 0.00000 0.16319 0.16366 -3.00012 D53 -0.75379 0.00079 0.00000 0.16464 0.16492 -0.58887 D54 -2.93635 0.00005 0.00000 0.19676 0.19674 -2.73961 D55 1.33788 -0.00020 0.00000 0.18348 0.18297 1.52085 D56 2.82237 0.00079 0.00000 0.11985 0.12087 2.94324 D57 0.63981 0.00005 0.00000 0.15197 0.15269 0.79250 D58 -1.36915 -0.00020 0.00000 0.13869 0.13893 -1.23022 D59 1.12667 0.00184 0.00000 0.00962 0.00891 1.13558 D60 -1.86227 0.00169 0.00000 0.03167 0.03160 -1.83067 D61 -0.56467 -0.00015 0.00000 -0.02077 -0.02047 -0.58515 D62 2.72957 -0.00030 0.00000 0.00128 0.00221 2.73179 D63 2.94779 0.00008 0.00000 -0.00679 -0.00747 2.94031 D64 -0.04115 -0.00007 0.00000 0.01525 0.01521 -0.02594 D65 -1.33805 -0.00128 0.00000 0.10463 0.10223 -1.23581 D66 2.83595 -0.00113 0.00000 0.10800 0.10731 2.94327 D67 0.39792 -0.00052 0.00000 0.12831 0.12602 0.52393 D68 -1.71127 -0.00037 0.00000 0.13168 0.13110 -1.58017 D69 -3.10422 -0.00050 0.00000 0.11823 0.11671 -2.98751 D70 1.06978 -0.00036 0.00000 0.12160 0.12179 1.19157 D71 0.03770 -0.00037 0.00000 -0.02452 -0.02414 0.01356 D72 3.02485 0.00007 0.00000 -0.04046 -0.03999 2.98486 D73 -2.94280 -0.00081 0.00000 -0.01701 -0.01678 -2.95958 D74 0.04435 -0.00037 0.00000 -0.03295 -0.03263 0.01172 D75 0.23087 0.00012 0.00000 -0.17948 -0.18051 0.05035 D76 2.34720 -0.00120 0.00000 -0.20975 -0.21162 2.13558 D77 -1.86111 -0.00368 0.00000 -0.30747 -0.30799 -2.16910 D78 2.42042 0.00088 0.00000 -0.22023 -0.22073 2.19970 D79 -1.74643 -0.00044 0.00000 -0.25051 -0.25184 -1.99826 D80 0.32845 -0.00291 0.00000 -0.34823 -0.34820 -0.01975 D81 -1.82836 0.00061 0.00000 -0.22142 -0.22075 -2.04911 D82 0.28797 -0.00071 0.00000 -0.25169 -0.25186 0.03611 D83 2.36285 -0.00318 0.00000 -0.34941 -0.34823 2.01462 Item Value Threshold Converged? Maximum Force 0.023959 0.000450 NO RMS Force 0.002549 0.000300 NO Maximum Displacement 0.499773 0.001800 NO RMS Displacement 0.074869 0.001200 NO Predicted change in Energy=-7.477491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.349440 3.516073 -1.912621 2 6 0 -0.994193 1.728925 -0.418717 3 6 0 0.183054 2.532463 -0.413590 4 1 0 -1.015474 0.657996 -0.206920 5 1 0 1.203180 2.201992 -0.218982 6 6 0 -0.060110 3.652599 -1.357129 7 8 0 0.587802 4.612240 -1.743491 8 6 0 -1.943156 2.358848 -1.372144 9 8 0 -3.072595 2.105828 -1.760145 10 6 0 -2.048800 2.097679 1.434603 11 6 0 0.203390 3.626835 1.468854 12 6 0 -2.181348 3.477412 1.294964 13 6 0 -1.022491 4.263793 1.321229 14 1 0 -3.159186 3.895534 1.014256 15 1 0 -1.095274 5.331437 1.064358 16 6 0 -0.953797 1.563642 2.297449 17 6 0 0.318422 2.402476 2.284168 18 1 0 -0.713606 0.511073 1.987256 19 1 0 -1.343469 1.513939 3.353205 20 1 0 0.561808 2.724926 3.341739 21 1 0 1.183448 1.743577 1.984889 22 1 0 1.137653 4.188390 1.303619 23 1 0 -2.907444 1.427293 1.263260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356236 0.000000 3 C 2.358627 1.425345 0.000000 4 H 3.345079 1.091879 2.234459 0.000000 5 H 3.333330 2.256576 1.089835 2.703053 0.000000 6 C 1.410526 2.335305 1.484621 3.347140 2.235071 7 O 2.232284 3.545594 2.501585 4.535150 2.917553 8 C 1.408468 1.485381 2.338746 2.260805 3.354671 9 O 2.231884 2.502246 3.548870 2.956428 4.546062 10 C 3.702007 2.164018 2.930193 2.415585 3.649740 11 C 3.722623 2.932438 2.177535 3.620477 2.424572 12 C 3.313935 2.720891 3.066347 3.400592 3.920939 13 C 3.335231 3.074698 2.731381 3.916256 3.402482 14 H 3.462049 3.381538 3.881659 4.070433 4.839338 15 H 3.496076 3.897155 3.413606 4.843920 4.089410 16 C 4.657597 2.721490 3.095283 2.663806 3.375273 17 C 4.651333 3.079321 2.704278 3.320845 2.662471 18 H 4.964207 2.711199 3.264059 2.219712 3.376501 19 H 5.633605 3.794155 4.190037 3.676236 4.440649 20 H 5.646864 4.189772 3.779284 4.399204 3.655619 21 H 4.974721 3.243403 2.715848 3.289039 2.251129 22 H 4.120903 3.682415 2.569467 4.402428 2.503674 23 H 4.108114 2.565260 3.685702 2.516505 4.437840 6 7 8 9 10 6 C 0.000000 7 O 1.220645 0.000000 8 C 2.284705 3.409020 0.000000 9 O 3.410277 4.436314 1.220736 0.000000 10 C 3.763833 4.834767 2.820851 3.354793 0.000000 11 C 2.838358 3.382004 3.779778 4.844788 2.722472 12 C 3.400580 4.264766 2.901962 3.465437 1.393102 13 C 2.910900 3.479506 3.425010 4.284228 2.399628 14 H 3.909829 4.707308 3.087886 3.302703 2.154514 15 H 3.123085 3.351716 3.935953 4.721458 3.391678 16 C 4.303297 5.291472 3.882924 4.609484 1.492893 17 C 3.868480 4.601919 4.299448 5.286158 2.533457 18 H 4.634777 5.694884 4.026368 4.706494 2.146040 19 H 5.329928 6.269417 4.837605 5.430153 2.125860 20 H 4.829774 5.424222 5.350659 6.294552 3.293308 21 H 4.044736 4.741818 4.628594 5.680705 3.297822 22 H 2.966697 3.125198 4.471948 5.608022 3.813360 23 H 4.463825 5.603675 2.956857 3.103008 1.102744 11 12 13 14 15 11 C 0.000000 12 C 2.395734 0.000000 13 C 1.389350 1.400726 0.000000 14 H 3.403788 1.099904 2.189820 0.000000 15 H 2.180782 2.161051 1.100519 2.514768 0.000000 16 C 2.506475 2.484829 2.872027 3.456595 3.966964 17 C 1.475475 2.895318 2.487932 3.991949 3.473512 18 H 3.289011 3.381228 3.823861 4.287443 4.922734 19 H 3.226125 2.965406 3.434189 3.799935 4.457994 20 H 2.109408 3.504344 2.993422 4.542388 3.837484 21 H 2.184826 3.847601 3.414396 4.942825 4.348872 22 H 1.102494 3.394309 2.161532 4.316517 2.519874 23 H 3.815434 2.175134 3.406191 2.493510 4.308811 16 17 18 19 20 16 C 0.000000 17 C 1.523929 0.000000 18 H 1.123304 2.175004 0.000000 19 H 1.126471 2.166615 1.807839 0.000000 20 H 2.176277 1.132107 2.891789 2.257587 0.000000 21 H 2.167461 1.127823 2.262274 2.882764 1.786203 22 H 3.500166 2.195929 4.173389 4.184431 2.574346 23 H 2.214695 3.521285 2.485268 2.611781 4.247309 21 22 23 21 H 0.000000 22 H 2.538372 0.000000 23 H 4.166075 4.897764 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 2.149468 -0.006244 0.215111 2 6 0 0.284002 0.707467 -1.034889 3 6 0 0.278934 -0.717868 -1.033014 4 1 0 -0.139133 1.328484 -1.827035 5 1 0 -0.121531 -1.374423 -1.805221 6 6 0 1.458021 -1.148264 -0.240163 7 8 0 1.938863 -2.224306 0.077487 8 6 0 1.470977 1.136375 -0.251637 9 8 0 1.953661 2.211967 0.065091 10 6 0 -1.285683 1.371296 0.298675 11 6 0 -1.320714 -1.350948 0.301900 12 6 0 -0.846983 0.703388 1.439803 13 6 0 -0.873467 -0.697084 1.443270 14 1 0 -0.351020 1.275605 2.237536 15 1 0 -0.394105 -1.238546 2.272832 16 6 0 -2.385748 0.767693 -0.510182 17 6 0 -2.379095 -0.755995 -0.536482 18 1 0 -2.336538 1.162257 -1.560758 19 1 0 -3.363311 1.117813 -0.073464 20 1 0 -3.370844 -1.138565 -0.146943 21 1 0 -2.347282 -1.099450 -1.610265 22 1 0 -1.176522 -2.439228 0.200164 23 1 0 -1.137107 2.458362 0.187965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517881 0.8600641 0.6527579 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 468.5208469091 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) = -0.502196022989E-01 A.U. after 15 cycles Convg = 0.5868D-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 0.000166136 0.000729587 -0.000505511 2 6 0.016852939 0.008553727 0.001751767 3 6 -0.015702964 -0.006930204 -0.000856858 4 1 -0.001696515 -0.000207468 -0.000123252 5 1 0.000407986 -0.001798491 0.002045734 6 6 -0.002510333 0.000578357 -0.001852104 7 8 0.000499773 0.000196499 0.000097966 8 6 0.000222167 0.001878221 0.000644181 9 8 0.000011294 -0.000929320 -0.000305058 10 6 0.005430088 0.000456744 0.002329620 11 6 0.005409605 0.004946753 -0.007371562 12 6 0.000139621 -0.002316407 -0.000396207 13 6 -0.008567420 -0.000875941 -0.002142049 14 1 0.000833644 0.003212798 -0.000201021 15 1 0.002090572 0.000285002 0.000120541 16 6 -0.001120099 -0.003031119 0.000045296 17 6 0.000563230 -0.010821853 0.011864941 18 1 -0.000147575 -0.000068592 0.001220740 19 1 -0.000415492 -0.000472244 -0.000756029 20 1 -0.001786130 -0.000325564 -0.001633621 21 1 -0.001544615 0.005082904 -0.003265867 22 1 0.000291221 0.000854877 -0.000326303 23 1 0.000572866 0.001001734 -0.000385345 ------------------------------------------------------------------- Cartesian Forces: Max 0.016852939 RMS 0.004245476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014168676 RMS 0.001804804 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 21 22 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 --- -0.06306 -0.00070 0.00326 0.00698 0.00979 Eigenvalues --- 0.01060 0.01359 0.01598 0.01857 0.02085 Eigenvalues --- 0.02238 0.02459 0.02579 0.02795 0.03050 Eigenvalues --- 0.03297 0.03342 0.03473 0.03835 0.03856 Eigenvalues --- 0.04127 0.04306 0.04504 0.04979 0.05582 Eigenvalues --- 0.05804 0.06294 0.07321 0.07890 0.08424 Eigenvalues --- 0.08693 0.09395 0.10162 0.10873 0.11783 Eigenvalues --- 0.12443 0.13734 0.15361 0.16514 0.21867 Eigenvalues --- 0.25885 0.25970 0.28642 0.29098 0.29942 Eigenvalues --- 0.31207 0.32304 0.33214 0.33641 0.35424 Eigenvalues --- 0.35712 0.36091 0.36556 0.36766 0.39800 Eigenvalues --- 0.41190 0.46771 0.47446 0.50464 0.51247 Eigenvalues --- 0.81383 1.10799 1.11569 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.60531 0.54772 -0.16438 0.14560 -0.13649 D61 D6 D68 D67 D47 1 0.12810 0.12295 -0.12287 -0.12085 -0.11633 RFO step: Lambda0=3.355857806D-05 Lambda=-2.63695220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08327701 RMS(Int)= 0.00299231 Iteration 2 RMS(Cart)= 0.00415582 RMS(Int)= 0.00083794 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00083793 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66551 -0.00222 0.00000 -0.00201 -0.00163 2.66387 R2 2.66162 -0.00127 0.00000 -0.00010 0.00026 2.66188 R3 2.69351 -0.01417 0.00000 -0.03710 -0.03817 2.65534 R4 2.06335 0.00021 0.00000 0.00526 0.00526 2.06861 R5 2.80696 0.00142 0.00000 0.01320 0.01305 2.82001 R6 4.08940 0.00008 0.00000 -0.06301 -0.06289 4.02651 R7 2.05949 0.00129 0.00000 0.00564 0.00564 2.06513 R8 2.80553 0.00273 0.00000 0.00812 0.00800 2.81353 R9 4.11495 -0.00090 0.00000 0.02652 0.02604 4.14098 R10 2.30669 0.00039 0.00000 -0.00016 -0.00016 2.30652 R11 2.30686 0.00028 0.00000 -0.00076 -0.00076 2.30610 R12 2.63258 0.00115 0.00000 -0.01123 -0.01106 2.62152 R13 2.82116 -0.00015 0.00000 0.00143 0.00176 2.82292 R14 2.08388 -0.00100 0.00000 0.00136 0.00136 2.08525 R15 2.62549 0.00164 0.00000 0.01226 0.01249 2.63798 R16 2.78824 0.00801 0.00000 0.03415 0.03395 2.82219 R17 2.08341 0.00073 0.00000 -0.00162 -0.00162 2.08179 R18 2.64699 -0.00395 0.00000 -0.00487 -0.00444 2.64255 R19 2.07852 0.00053 0.00000 0.00218 0.00218 2.08070 R20 2.07968 0.00011 0.00000 -0.00040 -0.00040 2.07928 R21 2.87981 -0.00144 0.00000 -0.00410 -0.00389 2.87592 R22 2.12274 -0.00030 0.00000 -0.00055 -0.00055 2.12219 R23 2.12872 -0.00054 0.00000 -0.00382 -0.00382 2.12490 R24 2.13937 -0.00200 0.00000 -0.01215 -0.01215 2.12722 R25 2.13128 -0.00329 0.00000 -0.01314 -0.01314 2.11814 A1 1.88990 -0.00363 0.00000 -0.00586 -0.00586 1.88404 A2 2.17527 0.00075 0.00000 0.01277 0.01260 2.18788 A3 1.86596 0.00043 0.00000 -0.00249 -0.00245 1.86351 A4 1.87902 0.00140 0.00000 -0.00581 -0.00909 1.86993 A5 2.12704 -0.00103 0.00000 -0.02404 -0.02410 2.10294 A6 1.56231 -0.00098 0.00000 -0.01856 -0.01708 1.54523 A7 1.73768 -0.00076 0.00000 0.05439 0.05624 1.79392 A8 2.21781 -0.00150 0.00000 -0.01962 -0.01985 2.19796 A9 1.86270 0.00124 0.00000 0.01008 0.01043 1.87313 A10 1.86936 0.00118 0.00000 0.01407 0.01100 1.88037 A11 2.08930 0.00034 0.00000 0.02239 0.02217 2.11147 A12 1.56008 -0.00023 0.00000 0.00100 0.00262 1.56270 A13 1.74341 -0.00121 0.00000 -0.04311 -0.04154 1.70187 A14 1.90390 0.00056 0.00000 -0.00331 -0.00376 1.90014 A15 2.02264 0.00016 0.00000 0.00644 0.00668 2.02932 A16 2.35659 -0.00072 0.00000 -0.00318 -0.00297 2.35363 A17 1.90227 0.00139 0.00000 0.00187 0.00140 1.90367 A18 2.02454 -0.00003 0.00000 0.00494 0.00517 2.02971 A19 2.35633 -0.00136 0.00000 -0.00679 -0.00655 2.34978 A20 1.70045 -0.00218 0.00000 -0.01430 -0.01481 1.68564 A21 1.64745 0.00140 0.00000 0.02255 0.02134 1.66879 A22 1.71409 0.00051 0.00000 0.00974 0.01064 1.72473 A23 2.07374 0.00332 0.00000 0.03033 0.02993 2.10367 A24 2.10881 -0.00118 0.00000 -0.02480 -0.02467 2.08414 A25 2.03025 -0.00197 0.00000 -0.01186 -0.01145 2.01879 A26 1.70148 -0.00161 0.00000 0.00244 0.00188 1.70336 A27 1.63222 0.00050 0.00000 0.00402 0.00298 1.63520 A28 1.70554 0.00106 0.00000 0.00280 0.00398 1.70952 A29 2.10358 -0.00035 0.00000 -0.02185 -0.02265 2.08093 A30 2.09239 0.00008 0.00000 0.00843 0.00851 2.10090 A31 2.02574 0.00031 0.00000 0.00985 0.01066 2.03640 A32 2.06624 -0.00005 0.00000 -0.00083 -0.00152 2.06473 A33 2.07906 0.00345 0.00000 0.03019 0.03044 2.10950 A34 2.12572 -0.00346 0.00000 -0.03216 -0.03191 2.09381 A35 2.06530 -0.00068 0.00000 -0.00502 -0.00559 2.05971 A36 2.12694 -0.00186 0.00000 -0.01948 -0.01922 2.10772 A37 2.07778 0.00252 0.00000 0.02488 0.02515 2.10293 A38 1.99367 -0.00222 0.00000 -0.01141 -0.01404 1.97963 A39 1.90967 0.00101 0.00000 0.00389 0.00437 1.91405 A40 1.87942 0.00026 0.00000 0.00044 0.00159 1.88100 A41 1.91226 0.00045 0.00000 -0.00035 0.00023 1.91249 A42 1.89784 0.00133 0.00000 0.01328 0.01426 1.91210 A43 1.86652 -0.00077 0.00000 -0.00551 -0.00592 1.86060 A44 1.97849 -0.00008 0.00000 0.00377 0.00113 1.97962 A45 1.87194 0.00060 0.00000 -0.00103 -0.00081 1.87113 A46 1.90510 0.00006 0.00000 -0.00885 -0.00760 1.89750 A47 1.89762 0.00306 0.00000 0.03248 0.03348 1.93110 A48 1.82286 0.00048 0.00000 0.03612 0.03474 1.85759 A49 3.87611 0.00298 0.00000 0.03625 0.03461 3.91072 A50 2.21945 -0.00296 0.00000 -0.05003 -0.04998 2.16947 D1 -0.00267 -0.00025 0.00000 0.00371 0.00459 0.00192 D2 3.12989 -0.00037 0.00000 -0.00057 0.00067 3.13057 D3 0.00699 0.00014 0.00000 -0.02137 -0.02200 -0.01501 D4 3.14056 0.00054 0.00000 -0.01918 -0.02007 3.12048 D5 0.01762 -0.00061 0.00000 -0.09795 -0.09791 -0.08029 D6 2.65505 -0.00019 0.00000 -0.06310 -0.06290 2.59215 D7 -1.77341 -0.00057 0.00000 -0.10165 -0.10084 -1.87426 D8 -2.63058 -0.00057 0.00000 -0.06277 -0.06283 -2.69341 D9 0.00684 -0.00015 0.00000 -0.02792 -0.02781 -0.02097 D10 1.86157 -0.00052 0.00000 -0.06647 -0.06576 1.79580 D11 1.79905 -0.00046 0.00000 -0.12061 -0.12145 1.67760 D12 -1.84671 -0.00004 0.00000 -0.08575 -0.08644 -1.93315 D13 0.00801 -0.00042 0.00000 -0.12430 -0.12438 -0.11637 D14 -0.00873 -0.00001 0.00000 0.03122 0.03164 0.02290 D15 -3.14012 -0.00053 0.00000 0.02834 0.02912 -3.11100 D16 -2.67361 -0.00057 0.00000 0.05273 0.05240 -2.62121 D17 0.47819 -0.00108 0.00000 0.04985 0.04988 0.52807 D18 1.94405 0.00134 0.00000 0.04564 0.04376 1.98781 D19 -1.18734 0.00082 0.00000 0.04276 0.04125 -1.14609 D20 0.98978 0.00110 0.00000 0.11911 0.11899 1.10877 D21 -1.10177 -0.00221 0.00000 0.08608 0.08681 -1.01495 D22 3.13212 -0.00056 0.00000 0.09208 0.09214 -3.05892 D23 -3.08689 0.00183 0.00000 0.12429 0.12410 -2.96279 D24 1.10475 -0.00148 0.00000 0.09126 0.09192 1.19667 D25 -0.94454 0.00017 0.00000 0.09726 0.09725 -0.84730 D26 -0.95273 0.00051 0.00000 0.10145 0.10133 -0.85140 D27 -3.04428 -0.00280 0.00000 0.06842 0.06916 -2.97512 D28 1.18961 -0.00114 0.00000 0.07442 0.07449 1.26410 D29 -0.00281 0.00024 0.00000 0.01583 0.01539 0.01257 D30 -3.13292 0.00039 0.00000 0.02121 0.02027 -3.11264 D31 2.67898 -0.00004 0.00000 0.03345 0.03402 2.71300 D32 -0.45113 0.00011 0.00000 0.03883 0.03891 -0.41222 D33 -1.94634 -0.00095 0.00000 0.01430 0.01663 -1.92971 D34 1.20674 -0.00080 0.00000 0.01968 0.02152 1.22826 D35 -1.00373 -0.00053 0.00000 0.10890 0.10893 -0.89480 D36 1.11550 -0.00103 0.00000 0.08776 0.08668 1.20218 D37 -3.12720 -0.00048 0.00000 0.09891 0.09867 -3.02853 D38 3.03039 0.00090 0.00000 0.12626 0.12663 -3.12617 D39 -1.13356 0.00039 0.00000 0.10511 0.10438 -1.02919 D40 0.90692 0.00094 0.00000 0.11627 0.11637 1.02329 D41 0.93458 0.00070 0.00000 0.10707 0.10698 1.04157 D42 3.05382 0.00020 0.00000 0.08593 0.08473 3.13855 D43 -1.18888 0.00075 0.00000 0.09708 0.09673 -1.09216 D44 -1.15429 0.00018 0.00000 -0.02213 -0.02059 -1.17489 D45 1.82345 -0.00059 0.00000 -0.04396 -0.04293 1.78052 D46 0.57706 0.00129 0.00000 0.00253 0.00224 0.57931 D47 -2.72838 0.00052 0.00000 -0.01930 -0.02009 -2.74847 D48 -2.97313 0.00132 0.00000 -0.01745 -0.01719 -2.99032 D49 0.00461 0.00055 0.00000 -0.03928 -0.03953 -0.03492 D50 1.17334 -0.00106 0.00000 0.08565 0.08484 1.25819 D51 -0.97740 -0.00084 0.00000 0.09129 0.09120 -0.88620 D52 -3.00012 -0.00061 0.00000 0.09552 0.09504 -2.90508 D53 -0.58887 0.00004 0.00000 0.08361 0.08341 -0.50546 D54 -2.73961 0.00026 0.00000 0.08924 0.08977 -2.64984 D55 1.52085 0.00049 0.00000 0.09347 0.09361 1.61446 D56 2.94324 -0.00011 0.00000 0.10628 0.10568 3.04893 D57 0.79250 0.00011 0.00000 0.11191 0.11204 0.90455 D58 -1.23022 0.00035 0.00000 0.11615 0.11588 -1.11434 D59 1.13558 -0.00015 0.00000 -0.02049 -0.02167 1.11392 D60 -1.83067 -0.00029 0.00000 -0.02552 -0.02647 -1.85714 D61 -0.58515 0.00032 0.00000 -0.02190 -0.02130 -0.60645 D62 2.73179 0.00019 0.00000 -0.02693 -0.02611 2.70568 D63 2.94031 0.00012 0.00000 -0.01336 -0.01339 2.92693 D64 -0.02594 -0.00001 0.00000 -0.01839 -0.01819 -0.04413 D65 -1.23581 0.00217 0.00000 0.10304 0.10466 -1.13116 D66 2.94327 0.00172 0.00000 0.11250 0.11401 3.05727 D67 0.52393 0.00052 0.00000 0.10453 0.10469 0.62863 D68 -1.58017 0.00008 0.00000 0.11400 0.11404 -1.46613 D69 -2.98751 0.00068 0.00000 0.09634 0.09696 -2.89055 D70 1.19157 0.00023 0.00000 0.10581 0.10631 1.29788 D71 0.01356 0.00018 0.00000 -0.02261 -0.02232 -0.00876 D72 2.98486 -0.00013 0.00000 -0.02219 -0.02208 2.96278 D73 -2.95958 0.00028 0.00000 -0.00641 -0.00631 -2.96589 D74 0.01172 -0.00003 0.00000 -0.00599 -0.00607 0.00565 D75 0.05035 -0.00111 0.00000 -0.13299 -0.13219 -0.08183 D76 2.13558 -0.00035 0.00000 -0.13800 -0.13772 1.99786 D77 -2.16910 0.00185 0.00000 -0.08296 -0.08221 -2.25131 D78 2.19970 -0.00103 0.00000 -0.13636 -0.13629 2.06340 D79 -1.99826 -0.00027 0.00000 -0.14137 -0.14182 -2.14009 D80 -0.01975 0.00193 0.00000 -0.08633 -0.08631 -0.10607 D81 -2.04911 -0.00094 0.00000 -0.13563 -0.13513 -2.18425 D82 0.03611 -0.00019 0.00000 -0.14063 -0.14067 -0.10455 D83 2.01462 0.00202 0.00000 -0.08559 -0.08516 1.92946 Item Value Threshold Converged? Maximum Force 0.014169 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.342469 0.001800 NO RMS Displacement 0.083411 0.001200 NO Predicted change in Energy=-1.770790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.284839 3.556895 -1.927509 2 6 0 -1.060564 1.748291 -0.423025 3 6 0 0.146109 2.467961 -0.401728 4 1 0 -1.158188 0.670361 -0.259260 5 1 0 1.129831 2.063306 -0.151128 6 6 0 0.004119 3.599905 -1.358403 7 8 0 0.734725 4.498880 -1.742885 8 6 0 -1.966356 2.454486 -1.375783 9 8 0 -3.115768 2.287054 -1.749993 10 6 0 -2.013682 2.064796 1.456183 11 6 0 0.184009 3.653327 1.440912 12 6 0 -2.197701 3.432287 1.312775 13 6 0 -1.067365 4.255454 1.298738 14 1 0 -3.181512 3.844268 1.039427 15 1 0 -1.153009 5.316696 1.021061 16 6 0 -0.888347 1.533015 2.282224 17 6 0 0.321124 2.455849 2.322731 18 1 0 -0.579584 0.524729 1.895976 19 1 0 -1.274615 1.372769 3.326015 20 1 0 0.454096 2.831121 3.375650 21 1 0 1.256095 1.893415 2.066128 22 1 0 1.103469 4.224398 1.235794 23 1 0 -2.873672 1.385708 1.326209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.363222 0.000000 3 C 2.358262 1.405147 0.000000 4 H 3.336341 1.094660 2.225500 0.000000 5 H 3.349175 2.229573 1.092820 2.680862 0.000000 6 C 1.409661 2.331729 1.488854 3.337859 2.255189 7 O 2.236082 3.539892 2.503958 4.521263 2.936294 8 C 1.408606 1.492286 2.326257 2.254520 3.352488 9 O 2.235242 2.504989 3.534174 2.944164 4.542196 10 C 3.769210 2.130735 2.877338 2.370456 3.530599 11 C 3.676014 2.941494 2.191313 3.686484 2.440766 12 C 3.368722 2.672438 3.059884 3.343668 3.884532 13 C 3.308164 3.041444 2.749406 3.910051 3.425682 14 H 3.533081 3.321190 3.878686 3.981722 4.814242 15 H 3.436327 3.850642 3.439088 4.819509 4.143662 16 C 4.687766 2.719260 3.024536 2.697430 3.205535 17 C 4.675036 3.154184 2.730101 3.470304 2.632124 18 H 4.930563 2.665748 3.095516 2.236299 3.078954 19 H 5.689467 3.773876 4.136904 3.655288 4.283542 20 H 5.627979 4.230443 3.807273 4.525585 3.672101 21 H 5.017236 3.403506 2.766313 3.568200 2.227337 22 H 4.019461 3.683182 2.585167 4.470062 2.567989 23 H 4.221982 2.545319 3.643640 2.443014 4.320845 6 7 8 9 10 6 C 0.000000 7 O 1.220560 0.000000 8 C 2.279267 3.407367 0.000000 9 O 3.407436 4.440555 1.220334 0.000000 10 C 3.788136 4.869553 2.859044 3.397581 0.000000 11 C 2.805598 3.339882 3.740997 4.789270 2.711736 12 C 3.465732 4.367357 2.870185 3.396315 1.387249 13 C 2.939085 3.543763 3.347347 4.167171 2.391504 14 H 3.994690 4.848370 3.039957 3.195325 2.168878 15 H 3.154071 3.445542 3.820816 4.550812 3.391894 16 C 4.280502 5.256636 3.923293 4.667842 1.493825 17 C 3.867829 4.568837 4.348744 5.331772 2.520942 18 H 4.515351 5.546404 4.043699 4.778190 2.149850 19 H 5.342197 6.285202 4.873964 5.476460 2.126357 20 H 4.817133 5.390693 5.345705 6.269940 3.218934 21 H 4.025788 4.644229 4.748236 5.816435 3.330592 22 H 2.885900 3.013941 4.401903 5.519981 3.798563 23 H 4.515694 5.668484 3.044056 3.214662 1.103466 11 12 13 14 15 11 C 0.000000 12 C 2.395375 0.000000 13 C 1.395961 1.398378 0.000000 14 H 3.394757 1.101059 2.169316 0.000000 15 H 2.175014 2.174276 1.100306 2.506632 0.000000 16 C 2.520610 2.502293 2.900167 3.484973 3.997101 17 C 1.493438 2.884080 2.492999 3.980331 3.471578 18 H 3.252427 3.378211 3.809584 4.303840 4.904817 19 H 3.298809 3.024373 3.530252 3.869502 4.569700 20 H 2.119477 3.413045 2.942301 4.438699 3.782190 21 H 2.153499 3.855434 3.400968 4.955027 4.314487 22 H 1.101636 3.395745 2.171968 4.306288 2.516132 23 H 3.808500 2.155366 3.391010 2.494299 4.301914 16 17 18 19 20 16 C 0.000000 17 C 1.521869 0.000000 18 H 1.123014 2.173159 0.000000 19 H 1.124448 2.173943 1.802013 0.000000 20 H 2.163981 1.125677 2.928715 2.262232 0.000000 21 H 2.185227 1.120869 2.296077 2.874523 1.799262 22 H 3.507974 2.218391 4.117773 4.260997 2.634746 23 H 2.208434 3.513543 2.515702 2.560542 4.166949 21 22 23 21 H 0.000000 22 H 2.479159 0.000000 23 H 4.226136 4.887124 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 2.165367 -0.026047 0.204694 2 6 0 0.287921 0.703020 -1.031623 3 6 0 0.265904 -0.701895 -1.018691 4 1 0 -0.091834 1.335061 -1.840691 5 1 0 -0.192961 -1.343096 -1.775368 6 6 0 1.455724 -1.156830 -0.247944 7 8 0 1.927395 -2.243709 0.045293 8 6 0 1.481316 1.122278 -0.239822 9 8 0 1.957168 2.196521 0.090003 10 6 0 -1.336614 1.367607 0.176368 11 6 0 -1.264086 -1.332387 0.417784 12 6 0 -0.876857 0.831119 1.370211 13 6 0 -0.832239 -0.560700 1.497930 14 1 0 -0.394384 1.468621 2.127273 15 1 0 -0.321963 -1.026669 2.354180 16 6 0 -2.398246 0.670347 -0.609940 17 6 0 -2.395088 -0.840137 -0.424167 18 1 0 -2.283938 0.915680 -1.699851 19 1 0 -3.392268 1.086902 -0.289341 20 1 0 -3.349504 -1.142849 0.090232 21 1 0 -2.391209 -1.360379 -1.416982 22 1 0 -1.061816 -2.414949 0.390455 23 1 0 -1.245967 2.453034 -0.000464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565098 0.8580816 0.6516378 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 468.6152688301 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) = -0.508653766035E-01 A.U. after 15 cycles Convg = 0.5971D-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 -0.000659680 -0.000233343 0.000675921 2 6 -0.001141619 -0.002890688 -0.000846337 3 6 0.003559341 0.004771965 -0.000168163 4 1 -0.000922775 0.000248108 -0.000232738 5 1 -0.000194218 0.001000051 0.000106994 6 6 0.000536280 -0.001953193 0.000605185 7 8 -0.000255153 0.000151107 0.000176689 8 6 -0.000702569 0.000446185 0.000766694 9 8 0.000327215 -0.000425170 -0.000809930 10 6 -0.001144259 -0.007719027 0.003308606 11 6 -0.003856971 -0.001897307 0.000619931 12 6 0.001055910 0.008651413 -0.001183178 13 6 0.004093376 -0.002038197 -0.000781969 14 1 -0.000351009 -0.000085468 0.000778520 15 1 -0.000067002 -0.000146618 -0.000168565 16 6 -0.000136104 -0.000170483 -0.003091286 17 6 -0.000539312 0.003392242 -0.000303095 18 1 -0.000356057 -0.000336629 0.000477317 19 1 0.000137942 0.000414421 0.000405234 20 1 0.000608638 0.000404129 0.000528640 21 1 -0.000160865 -0.001013426 -0.000354961 22 1 -0.000241717 -0.000040345 0.000169933 23 1 0.000410607 -0.000529726 -0.000679441 ------------------------------------------------------------------- Cartesian Forces: Max 0.008651413 RMS 0.001982907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006755697 RMS 0.000849203 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 13 20 21 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 --- -0.06343 0.00035 0.00287 0.00728 0.00992 Eigenvalues --- 0.01072 0.01359 0.01591 0.01858 0.02058 Eigenvalues --- 0.02251 0.02465 0.02594 0.02797 0.03035 Eigenvalues --- 0.03270 0.03335 0.03476 0.03827 0.03843 Eigenvalues --- 0.04137 0.04286 0.04503 0.04972 0.05530 Eigenvalues --- 0.05817 0.06311 0.07319 0.07869 0.08362 Eigenvalues --- 0.08750 0.09474 0.10186 0.10865 0.11831 Eigenvalues --- 0.12435 0.13728 0.15366 0.16509 0.21851 Eigenvalues --- 0.25857 0.25966 0.28632 0.29107 0.29990 Eigenvalues --- 0.31217 0.32303 0.33218 0.33650 0.35416 Eigenvalues --- 0.35742 0.36098 0.36565 0.36772 0.39798 Eigenvalues --- 0.41229 0.47359 0.47474 0.50574 0.51270 Eigenvalues --- 0.81355 1.10799 1.11569 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.60686 0.54270 -0.16566 0.14379 -0.13487 D6 D68 D61 D67 D47 1 0.12829 -0.12709 0.12679 -0.12339 -0.11580 RFO step: Lambda0=1.666912985D-05 Lambda=-1.10548321D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04549537 RMS(Int)= 0.00082200 Iteration 2 RMS(Cart)= 0.00123578 RMS(Int)= 0.00027656 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00027656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66387 0.00069 0.00000 -0.00003 0.00002 2.66390 R2 2.66188 -0.00035 0.00000 -0.00002 -0.00002 2.66186 R3 2.65534 0.00350 0.00000 0.00820 0.00792 2.66326 R4 2.06861 -0.00020 0.00000 -0.00331 -0.00331 2.06530 R5 2.82001 -0.00031 0.00000 -0.00523 -0.00528 2.81473 R6 4.02651 0.00057 0.00000 0.06013 0.06004 4.08655 R7 2.06513 -0.00052 0.00000 -0.00008 -0.00008 2.06505 R8 2.81353 -0.00187 0.00000 -0.00183 -0.00180 2.81173 R9 4.14098 -0.00136 0.00000 -0.06247 -0.06253 4.07845 R10 2.30652 -0.00010 0.00000 0.00014 0.00014 2.30666 R11 2.30610 0.00000 0.00000 0.00045 0.00045 2.30655 R12 2.62152 0.00676 0.00000 0.01329 0.01340 2.63492 R13 2.82292 -0.00134 0.00000 -0.01224 -0.01219 2.81073 R14 2.08525 0.00009 0.00000 -0.00230 -0.00230 2.08295 R15 2.63798 -0.00362 0.00000 -0.00388 -0.00393 2.63405 R16 2.82219 -0.00172 0.00000 -0.00997 -0.00987 2.81232 R17 2.08179 -0.00025 0.00000 0.00124 0.00124 2.08303 R18 2.64255 -0.00085 0.00000 -0.00114 -0.00108 2.64147 R19 2.08070 0.00009 0.00000 -0.00096 -0.00096 2.07974 R20 2.07928 -0.00009 0.00000 0.00037 0.00037 2.07965 R21 2.87592 0.00103 0.00000 0.00606 0.00625 2.88217 R22 2.12219 0.00004 0.00000 0.00054 0.00054 2.12273 R23 2.12490 0.00027 0.00000 0.00365 0.00365 2.12854 R24 2.12722 0.00070 0.00000 0.00050 0.00050 2.12772 R25 2.11814 0.00046 0.00000 0.00170 0.00170 2.11984 A1 1.88404 0.00083 0.00000 0.00061 0.00052 1.88456 A2 2.18788 0.00065 0.00000 0.01561 0.01556 2.20344 A3 1.86351 -0.00015 0.00000 0.00381 0.00390 1.86741 A4 1.86993 -0.00075 0.00000 -0.00116 -0.00243 1.86750 A5 2.10294 -0.00040 0.00000 -0.00454 -0.00497 2.09797 A6 1.54523 0.00013 0.00000 0.00056 0.00105 1.54628 A7 1.79392 0.00044 0.00000 -0.02977 -0.02932 1.76461 A8 2.19796 0.00015 0.00000 0.00292 0.00294 2.20089 A9 1.87313 -0.00033 0.00000 -0.00562 -0.00566 1.86747 A10 1.88037 0.00021 0.00000 0.00728 0.00600 1.88637 A11 2.11147 0.00017 0.00000 -0.00428 -0.00426 2.10721 A12 1.56270 -0.00034 0.00000 -0.01893 -0.01845 1.54425 A13 1.70187 0.00023 0.00000 0.03017 0.03077 1.73264 A14 1.90014 0.00008 0.00000 0.00288 0.00283 1.90297 A15 2.02932 -0.00019 0.00000 -0.00186 -0.00185 2.02747 A16 2.35363 0.00011 0.00000 -0.00090 -0.00089 2.35274 A17 1.90367 -0.00043 0.00000 -0.00123 -0.00141 1.90226 A18 2.02971 0.00003 0.00000 -0.00109 -0.00103 2.02868 A19 2.34978 0.00041 0.00000 0.00240 0.00245 2.35223 A20 1.68564 -0.00044 0.00000 0.00282 0.00260 1.68824 A21 1.66879 0.00007 0.00000 -0.02330 -0.02370 1.64509 A22 1.72473 -0.00005 0.00000 -0.00778 -0.00732 1.71741 A23 2.10367 -0.00127 0.00000 -0.00240 -0.00243 2.10124 A24 2.08414 0.00103 0.00000 0.00816 0.00800 2.09214 A25 2.01879 0.00041 0.00000 0.00565 0.00547 2.02426 A26 1.70336 0.00060 0.00000 -0.00971 -0.01016 1.69320 A27 1.63520 0.00002 0.00000 0.02953 0.02926 1.66446 A28 1.70952 -0.00042 0.00000 -0.00748 -0.00710 1.70242 A29 2.08093 0.00068 0.00000 0.00535 0.00538 2.08631 A30 2.10090 -0.00083 0.00000 -0.00820 -0.00828 2.09263 A31 2.03640 0.00009 0.00000 -0.00139 -0.00136 2.03504 A32 2.06473 -0.00104 0.00000 -0.00185 -0.00180 2.06292 A33 2.10950 0.00025 0.00000 -0.00322 -0.00326 2.10624 A34 2.09381 0.00081 0.00000 0.00678 0.00670 2.10051 A35 2.05971 0.00126 0.00000 0.00107 0.00097 2.06068 A36 2.10772 -0.00050 0.00000 0.00081 0.00086 2.10858 A37 2.10293 -0.00069 0.00000 -0.00112 -0.00111 2.10182 A38 1.97963 0.00000 0.00000 0.00277 0.00270 1.98233 A39 1.91405 -0.00007 0.00000 0.00469 0.00466 1.91870 A40 1.88100 0.00017 0.00000 -0.00066 -0.00064 1.88036 A41 1.91249 0.00045 0.00000 0.00711 0.00695 1.91944 A42 1.91210 -0.00050 0.00000 -0.00754 -0.00739 1.90471 A43 1.86060 -0.00006 0.00000 -0.00723 -0.00721 1.85339 A44 1.97962 0.00051 0.00000 -0.00102 -0.00103 1.97859 A45 1.87113 -0.00039 0.00000 0.00221 0.00215 1.87327 A46 1.89750 0.00029 0.00000 0.01018 0.01032 1.90782 A47 1.93110 -0.00121 0.00000 -0.01544 -0.01544 1.91566 A48 1.85759 0.00034 0.00000 0.00431 0.00429 1.86188 A49 3.91072 -0.00070 0.00000 -0.01646 -0.01647 3.89425 A50 2.16947 0.00008 0.00000 -0.01158 -0.01160 2.15787 D1 0.00192 -0.00014 0.00000 -0.01531 -0.01506 -0.01314 D2 3.13057 0.00008 0.00000 -0.00709 -0.00668 3.12389 D3 -0.01501 0.00001 0.00000 0.02243 0.02216 0.00715 D4 3.12048 0.00018 0.00000 0.03342 0.03303 -3.12967 D5 -0.08029 -0.00017 0.00000 0.05384 0.05393 -0.02635 D6 2.59215 -0.00018 0.00000 0.03708 0.03738 2.62954 D7 -1.87426 0.00003 0.00000 0.07163 0.07213 -1.80212 D8 -2.69341 -0.00018 0.00000 0.02815 0.02796 -2.66545 D9 -0.02097 -0.00019 0.00000 0.01139 0.01141 -0.00956 D10 1.79580 0.00002 0.00000 0.04594 0.04616 1.84196 D11 1.67760 -0.00029 0.00000 0.06066 0.06041 1.73801 D12 -1.93315 -0.00030 0.00000 0.04390 0.04386 -1.88928 D13 -0.11637 -0.00009 0.00000 0.07845 0.07861 -0.03776 D14 0.02290 0.00010 0.00000 -0.02120 -0.02106 0.00184 D15 -3.11100 -0.00011 0.00000 -0.03502 -0.03478 3.13740 D16 -2.62121 -0.00029 0.00000 -0.05257 -0.05242 -2.67363 D17 0.52807 -0.00050 0.00000 -0.06639 -0.06614 0.46193 D18 1.98781 -0.00060 0.00000 -0.03360 -0.03450 1.95331 D19 -1.14609 -0.00082 0.00000 -0.04742 -0.04822 -1.19432 D20 1.10877 -0.00118 0.00000 -0.07289 -0.07269 1.03608 D21 -1.01495 0.00019 0.00000 -0.06639 -0.06616 -1.08112 D22 -3.05892 -0.00023 0.00000 -0.06550 -0.06542 -3.12434 D23 -2.96279 -0.00058 0.00000 -0.05629 -0.05622 -3.01901 D24 1.19667 0.00079 0.00000 -0.04979 -0.04969 1.14698 D25 -0.84730 0.00036 0.00000 -0.04890 -0.04895 -0.89625 D26 -0.85140 -0.00092 0.00000 -0.06400 -0.06391 -0.91531 D27 -2.97512 0.00045 0.00000 -0.05750 -0.05738 -3.03251 D28 1.26410 0.00003 0.00000 -0.05661 -0.05664 1.20745 D29 0.01257 0.00020 0.00000 0.00189 0.00174 0.01432 D30 -3.11264 -0.00007 0.00000 -0.00851 -0.00886 -3.12150 D31 2.71300 0.00020 0.00000 -0.01150 -0.01137 2.70163 D32 -0.41222 -0.00007 0.00000 -0.02191 -0.02197 -0.43419 D33 -1.92971 -0.00003 0.00000 -0.01614 -0.01521 -1.94492 D34 1.22826 -0.00030 0.00000 -0.02654 -0.02581 1.20245 D35 -0.89480 -0.00099 0.00000 -0.07809 -0.07817 -0.97297 D36 1.20218 -0.00020 0.00000 -0.06845 -0.06865 1.13353 D37 -3.02853 -0.00017 0.00000 -0.06531 -0.06548 -3.09401 D38 -3.12617 -0.00106 0.00000 -0.07542 -0.07540 3.08161 D39 -1.02919 -0.00027 0.00000 -0.06578 -0.06589 -1.09507 D40 1.02329 -0.00024 0.00000 -0.06265 -0.06271 0.96058 D41 1.04157 -0.00119 0.00000 -0.07040 -0.07021 0.97136 D42 3.13855 -0.00041 0.00000 -0.06076 -0.06070 3.07786 D43 -1.09216 -0.00037 0.00000 -0.05762 -0.05752 -1.14968 D44 -1.17489 0.00017 0.00000 0.02924 0.02986 -1.14503 D45 1.78052 0.00038 0.00000 0.04038 0.04075 1.82127 D46 0.57931 -0.00031 0.00000 0.00289 0.00295 0.58226 D47 -2.74847 -0.00010 0.00000 0.01403 0.01384 -2.73463 D48 -2.99032 0.00023 0.00000 0.03456 0.03481 -2.95552 D49 -0.03492 0.00044 0.00000 0.04570 0.04570 0.01078 D50 1.25819 0.00006 0.00000 -0.01018 -0.01059 1.24760 D51 -0.88620 -0.00047 0.00000 -0.02487 -0.02511 -0.91131 D52 -2.90508 -0.00045 0.00000 -0.01841 -0.01866 -2.92374 D53 -0.50546 0.00081 0.00000 0.00146 0.00140 -0.50406 D54 -2.64984 0.00028 0.00000 -0.01323 -0.01312 -2.66296 D55 1.61446 0.00030 0.00000 -0.00677 -0.00666 1.60779 D56 3.04893 0.00012 0.00000 -0.02977 -0.02995 3.01897 D57 0.90455 -0.00041 0.00000 -0.04446 -0.04448 0.86007 D58 -1.11434 -0.00039 0.00000 -0.03800 -0.03802 -1.15236 D59 1.11392 0.00070 0.00000 0.04022 0.03963 1.15355 D60 -1.85714 0.00034 0.00000 0.03532 0.03495 -1.82219 D61 -0.60645 0.00018 0.00000 0.01029 0.01023 -0.59622 D62 2.70568 -0.00019 0.00000 0.00539 0.00555 2.71123 D63 2.92693 0.00034 0.00000 0.02280 0.02259 2.94951 D64 -0.04413 -0.00002 0.00000 0.01790 0.01790 -0.02623 D65 -1.13116 -0.00034 0.00000 -0.01179 -0.01131 -1.14246 D66 3.05727 -0.00074 0.00000 -0.02537 -0.02505 3.03222 D67 0.62863 0.00049 0.00000 -0.00494 -0.00487 0.62376 D68 -1.46613 0.00009 0.00000 -0.01852 -0.01861 -1.48474 D69 -2.89055 0.00011 0.00000 -0.01857 -0.01842 -2.90897 D70 1.29788 -0.00029 0.00000 -0.03215 -0.03216 1.26572 D71 -0.00876 -0.00037 0.00000 -0.01000 -0.00998 -0.01874 D72 2.96278 0.00001 0.00000 -0.00492 -0.00512 2.95766 D73 -2.96589 -0.00052 0.00000 -0.01995 -0.01975 -2.98564 D74 0.00565 -0.00014 0.00000 -0.01486 -0.01488 -0.00923 D75 -0.08183 -0.00002 0.00000 0.00139 0.00142 -0.08042 D76 1.99786 0.00000 0.00000 0.01050 0.01060 2.00846 D77 -2.25131 -0.00010 0.00000 0.01297 0.01302 -2.23829 D78 2.06340 0.00022 0.00000 0.01474 0.01468 2.07809 D79 -2.14009 0.00025 0.00000 0.02384 0.02387 -2.11622 D80 -0.10607 0.00014 0.00000 0.02631 0.02628 -0.07978 D81 -2.18425 0.00012 0.00000 0.00576 0.00569 -2.17855 D82 -0.10455 0.00014 0.00000 0.01487 0.01488 -0.08967 D83 1.92946 0.00004 0.00000 0.01733 0.01730 1.94676 Item Value Threshold Converged? Maximum Force 0.006756 0.000450 NO RMS Force 0.000849 0.000300 NO Maximum Displacement 0.239330 0.001800 NO RMS Displacement 0.045526 0.001200 NO Predicted change in Energy=-6.267864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.334229 3.539986 -1.914880 2 6 0 -1.019418 1.740156 -0.421630 3 6 0 0.159369 2.512415 -0.404174 4 1 0 -1.091303 0.666283 -0.231676 5 1 0 1.164098 2.148681 -0.175296 6 6 0 -0.043444 3.637332 -1.356686 7 8 0 0.639305 4.573946 -1.739508 8 6 0 -1.955903 2.396698 -1.375850 9 8 0 -3.086364 2.160406 -1.770846 10 6 0 -2.030028 2.086436 1.458582 11 6 0 0.203570 3.625573 1.444301 12 6 0 -2.181121 3.464733 1.311439 13 6 0 -1.029722 4.257052 1.292227 14 1 0 -3.158546 3.897734 1.049975 15 1 0 -1.088257 5.318414 1.007292 16 6 0 -0.921713 1.534688 2.282898 17 6 0 0.312210 2.430180 2.324088 18 1 0 -0.641431 0.511927 1.912493 19 1 0 -1.310621 1.393648 3.330554 20 1 0 0.468341 2.800812 3.375754 21 1 0 1.223025 1.833437 2.054495 22 1 0 1.134307 4.184722 1.254234 23 1 0 -2.893751 1.419712 1.302327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359723 0.000000 3 C 2.359867 1.409336 0.000000 4 H 3.339215 1.092910 2.236546 0.000000 5 H 3.347166 2.235019 1.092779 2.699540 0.000000 6 C 1.409675 2.329406 1.487902 3.345263 2.251648 7 O 2.234875 3.538154 2.502672 4.531930 2.933271 8 C 1.408595 1.489493 2.330648 2.247444 3.352200 9 O 2.234718 2.503850 3.539278 2.929457 4.540082 10 C 3.738608 2.162508 2.905990 2.398960 3.588297 11 C 3.695436 2.920992 2.158225 3.639092 2.393098 12 C 3.336469 2.706889 3.054199 3.376422 3.890098 13 C 3.300370 3.045025 2.708408 3.901243 3.378120 14 H 3.499498 3.375890 3.878430 4.044551 4.821382 15 H 3.429635 3.853633 3.379710 4.814288 4.064335 16 C 4.670410 2.714081 3.056967 2.665703 3.281815 17 C 4.680949 3.128631 2.733777 3.407801 2.655536 18 H 4.929290 2.664498 3.163887 2.196286 3.209012 19 H 5.667619 3.779385 4.166618 3.642341 4.357212 20 H 5.637947 4.214088 3.803485 4.472388 3.676862 21 H 5.020737 3.341922 2.763589 3.456145 2.252736 22 H 4.068493 3.663734 2.549006 4.420483 2.487952 23 H 4.156692 2.566678 3.664381 2.483876 4.379601 6 7 8 9 10 6 C 0.000000 7 O 1.220633 0.000000 8 C 2.279701 3.407016 0.000000 9 O 3.407668 4.439230 1.220573 0.000000 10 C 3.778562 4.851889 2.852326 3.398606 0.000000 11 C 2.811883 3.350510 3.758552 4.827789 2.712584 12 C 3.423207 4.300399 2.900508 3.467162 1.394340 13 C 2.893707 3.475268 3.381917 4.243597 2.395801 14 H 3.945084 4.760478 3.095818 3.313691 2.172858 15 H 3.083191 3.329206 3.868928 4.656554 3.396510 16 C 4.294070 5.277653 3.898596 4.637896 1.487375 17 C 3.889962 4.606033 4.339931 5.328374 2.520584 18 H 4.562157 5.610472 4.011658 4.718281 2.147863 19 H 5.348839 6.294604 4.855177 5.455774 2.121740 20 H 4.832979 5.416562 5.349580 6.287570 3.229200 21 H 4.061297 4.716522 4.710638 5.771566 3.316847 22 H 2.916099 3.059251 4.434384 5.573421 3.802312 23 H 4.484689 5.628893 3.001115 3.167036 1.102250 11 12 13 14 15 11 C 0.000000 12 C 2.393799 0.000000 13 C 1.393880 1.397806 0.000000 14 H 3.396084 1.100551 2.172484 0.000000 15 H 2.173823 2.173245 1.100501 2.511225 0.000000 16 C 2.518195 2.500983 2.899028 3.479584 3.996434 17 C 1.488217 2.883134 2.490578 3.977842 3.469460 18 H 3.260064 3.383929 3.815948 4.306215 4.911350 19 H 3.291233 3.020594 3.526013 3.858278 4.566266 20 H 2.116801 3.423717 2.950578 4.445986 3.790901 21 H 2.150203 3.847268 3.395560 4.946569 4.310884 22 H 1.102290 3.393187 2.165570 4.307280 2.507195 23 H 3.805178 2.165649 3.394880 2.504873 4.306592 16 17 18 19 20 16 C 0.000000 17 C 1.525178 0.000000 18 H 1.123298 2.181406 0.000000 19 H 1.126377 2.172776 1.798929 0.000000 20 H 2.174777 1.125943 2.934573 2.268669 0.000000 21 H 2.177457 1.121769 2.289705 2.870733 1.803078 22 H 3.508282 2.213334 4.132307 4.251925 2.619077 23 H 2.205374 3.513294 2.503862 2.573070 4.184520 21 22 23 21 H 0.000000 22 H 2.485322 0.000000 23 H 4.205327 4.885984 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 2.155685 -0.016931 0.217238 2 6 0 0.286218 0.710145 -1.025640 3 6 0 0.267492 -0.699064 -1.023082 4 1 0 -0.114759 1.360325 -1.807264 5 1 0 -0.171796 -1.338573 -1.792640 6 6 0 1.455363 -1.148456 -0.247931 7 8 0 1.928157 -2.233842 0.049307 8 6 0 1.479487 1.131103 -0.239833 9 8 0 1.970061 2.205146 0.069308 10 6 0 -1.317319 1.366112 0.268508 11 6 0 -1.290942 -1.345803 0.322632 12 6 0 -0.862032 0.735054 1.425513 13 6 0 -0.837204 -0.662325 1.449522 14 1 0 -0.380392 1.313665 2.228285 15 1 0 -0.328717 -1.196742 2.266187 16 6 0 -2.386857 0.743885 -0.556845 17 6 0 -2.410184 -0.779072 -0.477934 18 1 0 -2.284415 1.071199 -1.626503 19 1 0 -3.375485 1.147305 -0.198246 20 1 0 -3.370815 -1.112166 0.005786 21 1 0 -2.403496 -1.212565 -1.512537 22 1 0 -1.119273 -2.430863 0.231982 23 1 0 -1.186190 2.453953 0.148664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574773 0.8582457 0.6511605 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 468.6491792721 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) = -0.513747799771E-01 A.U. after 15 cycles Convg = 0.5500D-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 0.000414668 0.000113061 -0.000117873 2 6 -0.000199241 0.000120164 0.000434307 3 6 -0.000214919 -0.000443603 0.000412233 4 1 0.000123627 -0.000077128 0.000129379 5 1 0.000133459 -0.000280733 -0.000461809 6 6 -0.000592755 0.000688908 -0.000402520 7 8 0.000067082 -0.000059028 -0.000039590 8 6 0.000013015 0.000247699 0.000373384 9 8 0.000152008 -0.000092910 -0.000112889 10 6 -0.001589970 0.001616967 -0.001697178 11 6 -0.000354458 0.001687119 -0.001357534 12 6 0.001189674 -0.000341736 -0.000431201 13 6 -0.001193903 -0.000743733 0.000312019 14 1 -0.000003671 -0.000006075 0.000136884 15 1 -0.000056668 -0.000059548 -0.000011020 16 6 0.002427315 -0.000283614 0.002347077 17 6 -0.000910809 -0.002296021 -0.000029508 18 1 0.000231309 0.000238349 0.000303525 19 1 0.000194486 0.000455336 -0.000103912 20 1 -0.000084924 -0.000405644 0.000144780 21 1 0.000340766 -0.000165083 0.000151373 22 1 0.000196943 0.000083854 0.000400619 23 1 -0.000283032 0.000003400 -0.000380546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427315 RMS 0.000741468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002662123 RMS 0.000352257 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 12 13 21 30 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 --- -0.06439 0.00014 0.00360 0.00677 0.00986 Eigenvalues --- 0.01073 0.01317 0.01595 0.01847 0.02033 Eigenvalues --- 0.02259 0.02502 0.02629 0.02804 0.03026 Eigenvalues --- 0.03269 0.03320 0.03467 0.03821 0.03845 Eigenvalues --- 0.04091 0.04293 0.04542 0.04994 0.05526 Eigenvalues --- 0.05864 0.06319 0.07294 0.07843 0.08394 Eigenvalues --- 0.08783 0.09491 0.10197 0.10870 0.11835 Eigenvalues --- 0.12454 0.13746 0.15368 0.16537 0.21890 Eigenvalues --- 0.25899 0.25974 0.28681 0.29111 0.30063 Eigenvalues --- 0.31225 0.32304 0.33222 0.33656 0.35422 Eigenvalues --- 0.35752 0.36161 0.36650 0.36785 0.39813 Eigenvalues --- 0.41265 0.47478 0.47583 0.50589 0.51307 Eigenvalues --- 0.81485 1.10799 1.11569 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.60780 0.53957 -0.16554 0.14091 -0.13955 D68 D6 D61 D67 D47 1 -0.12984 0.12945 0.12776 -0.12471 -0.11345 RFO step: Lambda0=1.660785826D-06 Lambda=-6.30258469D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08566440 RMS(Int)= 0.00307383 Iteration 2 RMS(Cart)= 0.00420133 RMS(Int)= 0.00087343 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00087341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66390 -0.00044 0.00000 -0.00529 -0.00488 2.65902 R2 2.66186 0.00019 0.00000 0.00321 0.00354 2.66540 R3 2.66326 -0.00026 0.00000 0.00046 -0.00060 2.66266 R4 2.06530 0.00009 0.00000 0.00062 0.00062 2.06592 R5 2.81473 0.00001 0.00000 -0.00334 -0.00355 2.81119 R6 4.08655 -0.00040 0.00000 -0.01219 -0.01260 4.07395 R7 2.06505 0.00012 0.00000 0.00223 0.00223 2.06728 R8 2.81173 0.00068 0.00000 0.00964 0.00958 2.82131 R9 4.07845 0.00010 0.00000 0.00980 0.00985 4.08831 R10 2.30666 0.00000 0.00000 -0.00034 -0.00034 2.30633 R11 2.30655 -0.00009 0.00000 -0.00015 -0.00015 2.30640 R12 2.63492 -0.00091 0.00000 -0.00545 -0.00493 2.62999 R13 2.81073 0.00266 0.00000 0.01688 0.01673 2.82746 R14 2.08295 0.00027 0.00000 0.00088 0.00088 2.08383 R15 2.63405 0.00014 0.00000 0.00517 0.00543 2.63948 R16 2.81232 0.00187 0.00000 0.02865 0.02860 2.84093 R17 2.08303 0.00014 0.00000 -0.00022 -0.00022 2.08281 R18 2.64147 -0.00110 0.00000 0.00018 0.00101 2.64248 R19 2.07974 -0.00003 0.00000 0.00082 0.00082 2.08056 R20 2.07965 -0.00005 0.00000 -0.00063 -0.00063 2.07902 R21 2.88217 -0.00166 0.00000 -0.01477 -0.01499 2.86718 R22 2.12273 -0.00026 0.00000 -0.00347 -0.00347 2.11926 R23 2.12854 -0.00022 0.00000 -0.00295 -0.00295 2.12560 R24 2.12772 -0.00001 0.00000 -0.00333 -0.00333 2.12439 R25 2.11984 0.00033 0.00000 0.00396 0.00396 2.12380 A1 1.88456 -0.00009 0.00000 -0.00028 -0.00033 1.88423 A2 2.20344 -0.00002 0.00000 -0.01332 -0.01334 2.19010 A3 1.86741 -0.00017 0.00000 0.00089 0.00106 1.86846 A4 1.86750 0.00020 0.00000 0.01960 0.01661 1.88411 A5 2.09797 0.00014 0.00000 0.02286 0.02271 2.12069 A6 1.54628 0.00000 0.00000 0.00301 0.00447 1.55074 A7 1.76461 -0.00010 0.00000 -0.04539 -0.04375 1.72085 A8 2.20089 -0.00003 0.00000 0.00177 0.00182 2.20272 A9 1.86747 0.00006 0.00000 -0.00233 -0.00223 1.86524 A10 1.88637 -0.00023 0.00000 -0.01415 -0.01695 1.86942 A11 2.10721 -0.00006 0.00000 -0.01337 -0.01380 2.09341 A12 1.54425 0.00026 0.00000 0.00059 0.00172 1.54598 A13 1.73264 0.00000 0.00000 0.04419 0.04579 1.77843 A14 1.90297 -0.00003 0.00000 0.00020 -0.00026 1.90270 A15 2.02747 0.00007 0.00000 0.00326 0.00347 2.03094 A16 2.35274 -0.00004 0.00000 -0.00352 -0.00333 2.34940 A17 1.90226 0.00023 0.00000 0.00160 0.00091 1.90317 A18 2.02868 -0.00011 0.00000 -0.00146 -0.00113 2.02755 A19 2.35223 -0.00012 0.00000 -0.00020 0.00011 2.35234 A20 1.68824 -0.00024 0.00000 0.00519 0.00502 1.69326 A21 1.64509 0.00030 0.00000 0.02607 0.02511 1.67020 A22 1.71741 -0.00005 0.00000 -0.01189 -0.01112 1.70629 A23 2.10124 -0.00009 0.00000 -0.01432 -0.01535 2.08589 A24 2.09214 -0.00007 0.00000 -0.00549 -0.00525 2.08689 A25 2.02426 0.00016 0.00000 0.01242 0.01316 2.03742 A26 1.69320 -0.00032 0.00000 -0.02162 -0.02192 1.67128 A27 1.66446 0.00031 0.00000 0.00176 0.00102 1.66548 A28 1.70242 0.00016 0.00000 0.01577 0.01667 1.71909 A29 2.08631 -0.00010 0.00000 0.00771 0.00652 2.09283 A30 2.09263 0.00021 0.00000 0.01316 0.01375 2.10638 A31 2.03504 -0.00016 0.00000 -0.01915 -0.01842 2.01662 A32 2.06292 0.00029 0.00000 0.00338 0.00243 2.06535 A33 2.10624 -0.00014 0.00000 0.00431 0.00474 2.11098 A34 2.10051 -0.00013 0.00000 -0.00829 -0.00782 2.09268 A35 2.06068 0.00014 0.00000 0.00042 -0.00092 2.05976 A36 2.10858 -0.00002 0.00000 -0.00443 -0.00390 2.10468 A37 2.10182 -0.00012 0.00000 -0.00014 0.00028 2.10210 A38 1.98233 -0.00017 0.00000 -0.00157 -0.00585 1.97648 A39 1.91870 0.00024 0.00000 0.00395 0.00542 1.92412 A40 1.88036 0.00017 0.00000 -0.00615 -0.00503 1.87533 A41 1.91944 -0.00022 0.00000 -0.00686 -0.00590 1.91354 A42 1.90471 -0.00006 0.00000 0.00273 0.00429 1.90900 A43 1.85339 0.00006 0.00000 0.00868 0.00805 1.86144 A44 1.97859 -0.00006 0.00000 0.00984 0.00654 1.98514 A45 1.87327 0.00018 0.00000 -0.00273 -0.00171 1.87157 A46 1.90782 -0.00033 0.00000 -0.01408 -0.01310 1.89472 A47 1.91566 0.00009 0.00000 0.01272 0.01420 1.92986 A48 1.86188 -0.00008 0.00000 -0.00281 -0.00352 1.85836 A49 3.89425 0.00003 0.00000 0.02256 0.02075 3.91500 A50 2.15787 0.00027 0.00000 0.01113 0.01089 2.16876 D1 -0.01314 0.00009 0.00000 -0.01325 -0.01258 -0.02571 D2 3.12389 0.00001 0.00000 -0.02405 -0.02317 3.10072 D3 0.00715 -0.00004 0.00000 0.03428 0.03363 0.04078 D4 -3.12967 0.00007 0.00000 0.04447 0.04350 -3.08616 D5 -0.02635 0.00010 0.00000 0.09570 0.09572 0.06937 D6 2.62954 0.00002 0.00000 0.06246 0.06263 2.69217 D7 -1.80212 -0.00005 0.00000 0.10556 0.10631 -1.69582 D8 -2.66545 0.00015 0.00000 0.06687 0.06669 -2.59877 D9 -0.00956 0.00008 0.00000 0.03364 0.03360 0.02403 D10 1.84196 0.00001 0.00000 0.07674 0.07727 1.91923 D11 1.73801 0.00025 0.00000 0.10943 0.10869 1.84670 D12 -1.88928 0.00018 0.00000 0.07619 0.07560 -1.81369 D13 -0.03776 0.00011 0.00000 0.11929 0.11927 0.08152 D14 0.00184 -0.00002 0.00000 -0.04301 -0.04262 -0.04078 D15 3.13740 -0.00016 0.00000 -0.05589 -0.05511 3.08229 D16 -2.67363 0.00008 0.00000 -0.05779 -0.05816 -2.73179 D17 0.46193 -0.00006 0.00000 -0.07067 -0.07065 0.39128 D18 1.95331 0.00010 0.00000 -0.03971 -0.04166 1.91165 D19 -1.19432 -0.00004 0.00000 -0.05259 -0.05415 -1.24846 D20 1.03608 -0.00005 0.00000 -0.09883 -0.09923 0.93685 D21 -1.08112 0.00002 0.00000 -0.08983 -0.08926 -1.17038 D22 -3.12434 -0.00019 0.00000 -0.10597 -0.10600 3.05284 D23 -3.01901 -0.00003 0.00000 -0.10790 -0.10828 -3.12728 D24 1.14698 0.00004 0.00000 -0.09891 -0.09831 1.04867 D25 -0.89625 -0.00017 0.00000 -0.11504 -0.11504 -1.01129 D26 -0.91531 0.00011 0.00000 -0.08783 -0.08775 -1.00306 D27 -3.03251 0.00018 0.00000 -0.07884 -0.07778 -3.11029 D28 1.20745 -0.00003 0.00000 -0.09497 -0.09452 1.11294 D29 0.01432 -0.00010 0.00000 -0.01382 -0.01417 0.00015 D30 -3.12150 -0.00001 0.00000 -0.00018 -0.00087 -3.12237 D31 2.70163 -0.00016 0.00000 -0.04005 -0.03981 2.66181 D32 -0.43419 -0.00007 0.00000 -0.02642 -0.02652 -0.46070 D33 -1.94492 0.00013 0.00000 -0.01526 -0.01344 -1.95836 D34 1.20245 0.00023 0.00000 -0.00163 -0.00014 1.20231 D35 -0.97297 0.00015 0.00000 -0.10438 -0.10375 -1.07672 D36 1.13353 0.00005 0.00000 -0.10007 -0.10077 1.03276 D37 -3.09401 -0.00003 0.00000 -0.11655 -0.11646 3.07272 D38 3.08161 0.00013 0.00000 -0.10342 -0.10276 2.97886 D39 -1.09507 0.00003 0.00000 -0.09911 -0.09977 -1.19485 D40 0.96058 -0.00005 0.00000 -0.11559 -0.11547 0.84511 D41 0.97136 0.00014 0.00000 -0.09290 -0.09271 0.87865 D42 3.07786 0.00004 0.00000 -0.08859 -0.08973 2.98813 D43 -1.14968 -0.00003 0.00000 -0.10507 -0.10542 -1.25510 D44 -1.14503 -0.00021 0.00000 -0.01420 -0.01315 -1.15818 D45 1.82127 -0.00006 0.00000 -0.01894 -0.01815 1.80312 D46 0.58226 -0.00002 0.00000 0.01666 0.01600 0.59826 D47 -2.73463 0.00013 0.00000 0.01192 0.01100 -2.72363 D48 -2.95552 0.00002 0.00000 -0.00192 -0.00175 -2.95726 D49 0.01078 0.00017 0.00000 -0.00666 -0.00675 0.00403 D50 1.24760 -0.00025 0.00000 -0.10482 -0.10616 1.14144 D51 -0.91131 -0.00002 0.00000 -0.09771 -0.09832 -1.00963 D52 -2.92374 -0.00031 0.00000 -0.10669 -0.10793 -3.03167 D53 -0.50406 -0.00014 0.00000 -0.12419 -0.12413 -0.62819 D54 -2.66296 0.00010 0.00000 -0.11707 -0.11629 -2.77926 D55 1.60779 -0.00020 0.00000 -0.12605 -0.12591 1.48188 D56 3.01897 -0.00013 0.00000 -0.10268 -0.10309 2.91588 D57 0.86007 0.00011 0.00000 -0.09556 -0.09525 0.76481 D58 -1.15236 -0.00019 0.00000 -0.10454 -0.10487 -1.25723 D59 1.15355 0.00003 0.00000 -0.00511 -0.00612 1.14743 D60 -1.82219 0.00007 0.00000 0.02307 0.02216 -1.80003 D61 -0.59622 -0.00012 0.00000 0.00400 0.00443 -0.59179 D62 2.71123 -0.00007 0.00000 0.03218 0.03270 2.74393 D63 2.94951 0.00007 0.00000 0.00356 0.00338 2.95289 D64 -0.02623 0.00012 0.00000 0.03174 0.03165 0.00543 D65 -1.14246 -0.00004 0.00000 -0.09059 -0.08985 -1.23231 D66 3.03222 0.00028 0.00000 -0.07716 -0.07630 2.95593 D67 0.62376 -0.00025 0.00000 -0.11319 -0.11355 0.51022 D68 -1.48474 0.00008 0.00000 -0.09977 -0.09999 -1.58473 D69 -2.90897 -0.00035 0.00000 -0.10569 -0.10559 -3.01457 D70 1.26572 -0.00003 0.00000 -0.09227 -0.09204 1.17367 D71 -0.01874 0.00016 0.00000 0.04559 0.04535 0.02660 D72 2.95766 0.00012 0.00000 0.01710 0.01670 2.97437 D73 -2.98564 0.00001 0.00000 0.04900 0.04900 -2.93664 D74 -0.00923 -0.00003 0.00000 0.02051 0.02035 0.01112 D75 -0.08042 0.00025 0.00000 0.16071 0.16063 0.08021 D76 2.00846 0.00021 0.00000 0.15383 0.15356 2.16202 D77 -2.23829 -0.00002 0.00000 0.14958 0.14974 -2.08855 D78 2.07809 0.00027 0.00000 0.15949 0.15901 2.23709 D79 -2.11622 0.00023 0.00000 0.15260 0.15194 -1.96428 D80 -0.07978 0.00000 0.00000 0.14836 0.14812 0.06833 D81 -2.17855 0.00018 0.00000 0.16764 0.16783 -2.01072 D82 -0.08967 0.00014 0.00000 0.16075 0.16076 0.07109 D83 1.94676 -0.00009 0.00000 0.15651 0.15694 2.10370 Item Value Threshold Converged? Maximum Force 0.002662 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.332164 0.001800 NO RMS Displacement 0.085514 0.001200 NO Predicted change in Energy=-5.259604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.420315 3.517612 -1.897410 2 6 0 -0.958575 1.742247 -0.411962 3 6 0 0.173225 2.581373 -0.427036 4 1 0 -0.954762 0.675860 -0.171181 5 1 0 1.209356 2.271889 -0.261515 6 6 0 -0.129089 3.699732 -1.368758 7 8 0 0.486255 4.676163 -1.765552 8 6 0 -1.943089 2.320393 -1.365628 9 8 0 -3.042792 1.984633 -1.774919 10 6 0 -2.032534 2.108006 1.421200 11 6 0 0.231575 3.605643 1.477678 12 6 0 -2.152980 3.486836 1.275468 13 6 0 -0.990751 4.263065 1.320745 14 1 0 -3.105153 3.942044 0.961905 15 1 0 -1.022434 5.330158 1.054880 16 6 0 -0.977690 1.551688 2.324808 17 6 0 0.309058 2.355474 2.309031 18 1 0 -0.759177 0.485159 2.055648 19 1 0 -1.398397 1.541180 3.367932 20 1 0 0.547543 2.669781 3.361702 21 1 0 1.168372 1.718533 1.964128 22 1 0 1.182475 4.146358 1.342743 23 1 0 -2.901747 1.461143 1.216205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360441 0.000000 3 C 2.361760 1.409017 0.000000 4 H 3.357404 1.093239 2.229080 0.000000 5 H 3.338135 2.236756 1.093958 2.690516 0.000000 6 C 1.407091 2.331362 1.492970 3.355552 2.248590 7 O 2.234868 3.539435 2.505546 4.541033 2.926694 8 C 1.410467 1.487616 2.329774 2.260085 3.340558 9 O 2.235501 2.502073 3.537747 2.940192 4.522574 10 C 3.657181 2.155841 2.916406 2.397563 3.656260 11 C 3.758685 2.908511 2.163439 3.565075 2.399947 12 C 3.256516 2.705109 3.021525 3.380844 3.891493 13 C 3.331179 3.059058 2.690291 3.885252 3.362856 14 H 3.345819 3.366662 3.811606 4.071366 4.785515 15 H 3.487069 3.876700 3.343874 4.813553 4.008340 16 C 4.678451 2.743463 3.155551 2.645291 3.462792 17 C 4.694193 3.063779 2.748735 3.251123 2.724928 18 H 5.025887 2.776532 3.380415 2.243522 3.526581 19 H 5.624109 3.810705 4.237190 3.670275 4.528487 20 H 5.678868 4.167643 3.808210 4.325957 3.704594 21 H 4.984923 3.189085 2.729922 3.186599 2.293768 22 H 4.203383 3.666447 2.569024 4.347886 2.467388 23 H 4.014761 2.550660 3.662049 2.516398 4.443212 6 7 8 9 10 6 C 0.000000 7 O 1.220456 0.000000 8 C 2.278855 3.407536 0.000000 9 O 3.405319 4.438311 1.220493 0.000000 10 C 3.733706 4.805738 2.796340 3.354254 0.000000 11 C 2.870737 3.424824 3.803343 4.891681 2.715197 12 C 3.336674 4.198555 2.894828 3.514717 1.391732 13 C 2.879798 3.446364 3.449279 4.357209 2.395764 14 H 3.787831 4.569044 3.065543 3.365346 2.173743 15 H 3.054567 3.264765 3.970535 4.825158 3.396580 16 C 4.356219 5.351311 3.891301 4.610840 1.496226 17 C 3.940195 4.692465 4.310048 5.296326 2.516453 18 H 4.738886 5.806650 4.058924 4.704951 2.158145 19 H 5.357866 6.303388 4.828091 5.417528 2.124427 20 H 4.888341 5.506184 5.354715 6.304349 3.276879 21 H 4.088604 4.808677 4.596814 5.637835 3.269901 22 H 3.044982 3.229073 4.520904 5.678535 3.807535 23 H 4.402380 5.541280 2.884995 3.039861 1.102717 11 12 13 14 15 11 C 0.000000 12 C 2.396061 0.000000 13 C 1.396751 1.398342 0.000000 14 H 3.393073 1.100985 2.168529 0.000000 15 H 2.173764 2.173621 1.100170 2.504640 0.000000 16 C 2.529562 2.495440 2.891346 3.478132 3.986421 17 C 1.503354 2.899976 2.510999 3.998598 3.492063 18 H 3.324614 3.400210 3.855682 4.318556 4.954276 19 H 3.239117 2.955230 3.430133 3.803437 4.455100 20 H 2.127256 3.508957 3.011712 4.551908 3.855368 21 H 2.162268 3.825248 3.398587 4.920514 4.320902 22 H 1.102176 3.400700 2.176469 4.309354 2.519101 23 H 3.805911 2.160462 3.393170 2.502181 4.304314 16 17 18 19 20 16 C 0.000000 17 C 1.517248 0.000000 18 H 1.121463 2.168734 0.000000 19 H 1.124817 2.167890 1.801630 0.000000 20 H 2.156761 1.124179 2.861095 2.249547 0.000000 21 H 2.182546 1.123865 2.290203 2.930942 1.800976 22 H 3.516117 2.214461 4.205072 4.189182 2.580623 23 H 2.222430 3.507615 2.499563 2.626100 4.238109 21 22 23 21 H 0.000000 22 H 2.506123 0.000000 23 H 4.146264 4.889506 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 2.146483 0.010269 0.236690 2 6 0 0.269841 0.708643 -1.013179 3 6 0 0.285404 -0.700163 -1.032004 4 1 0 -0.186113 1.348449 -1.773393 5 1 0 -0.098722 -1.340011 -1.831870 6 6 0 1.475109 -1.130942 -0.239545 7 8 0 1.967553 -2.209555 0.049602 8 6 0 1.463282 1.147882 -0.241318 9 8 0 1.957777 2.228724 0.035912 10 6 0 -1.258600 1.337814 0.370894 11 6 0 -1.348952 -1.371482 0.216466 12 6 0 -0.811178 0.602079 1.464250 13 6 0 -0.871729 -0.793230 1.394938 14 1 0 -0.266567 1.087539 2.288808 15 1 0 -0.387110 -1.411156 2.165449 16 6 0 -2.409971 0.829499 -0.438212 17 6 0 -2.424983 -0.681510 -0.574842 18 1 0 -2.406571 1.299967 -1.456213 19 1 0 -3.354720 1.167677 0.070019 20 1 0 -3.412618 -1.064983 -0.198937 21 1 0 -2.357377 -0.980978 -1.655963 22 1 0 -1.252130 -2.455527 0.042504 23 1 0 -1.061912 2.421971 0.327270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2606575 0.8542680 0.6483172 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 468.3954221149 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) = -0.509347390945E-01 A.U. after 15 cycles Convg = 0.6570D-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 -0.000595332 -0.001101629 -0.000557140 2 6 0.000738094 0.000046308 0.001333672 3 6 0.001394713 0.001789687 0.000264738 4 1 -0.000740562 -0.000007527 -0.001322241 5 1 -0.000746277 0.000132177 0.000887436 6 6 0.001335572 -0.001707517 0.001627267 7 8 -0.000214487 0.000305826 0.000158733 8 6 -0.000000546 0.000107538 -0.000235536 9 8 -0.000393037 0.000351123 0.000403622 10 6 0.001363948 -0.002952525 0.002620032 11 6 -0.002839010 -0.006724005 0.003578227 12 6 0.001587992 0.003978202 0.000046489 13 6 0.003222848 -0.003912591 -0.001126851 14 1 -0.000254859 -0.000338387 0.000634237 15 1 -0.000156810 0.000279920 0.000639074 16 6 -0.004063976 -0.000035338 -0.005284797 17 6 0.002142129 0.009263111 -0.004396035 18 1 -0.000723314 -0.000697431 -0.000235641 19 1 -0.000414971 -0.000035585 0.000402253 20 1 0.001128091 0.000791447 0.000828630 21 1 -0.001443886 0.000773425 -0.000425148 22 1 -0.001029816 0.000380463 -0.000330468 23 1 0.000703494 -0.000686692 0.000489446 ------------------------------------------------------------------- Cartesian Forces: Max 0.009263111 RMS 0.002135153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009182519 RMS 0.001084886 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 22 30 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 --- -0.06454 -0.00247 0.00109 0.00723 0.01004 Eigenvalues --- 0.01114 0.01359 0.01574 0.01890 0.02063 Eigenvalues --- 0.02262 0.02496 0.02664 0.02880 0.03142 Eigenvalues --- 0.03277 0.03334 0.03470 0.03829 0.03850 Eigenvalues --- 0.04096 0.04282 0.04638 0.05106 0.05514 Eigenvalues --- 0.05897 0.06346 0.07309 0.07835 0.08407 Eigenvalues --- 0.08862 0.09593 0.10109 0.10870 0.11844 Eigenvalues --- 0.12467 0.13773 0.15368 0.16588 0.21910 Eigenvalues --- 0.25961 0.26341 0.28712 0.29114 0.30198 Eigenvalues --- 0.31233 0.32311 0.33239 0.33659 0.35436 Eigenvalues --- 0.35743 0.36223 0.36659 0.37029 0.39858 Eigenvalues --- 0.41500 0.47680 0.48855 0.50837 0.51318 Eigenvalues --- 0.81601 1.10799 1.11569 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D62 1 0.60617 0.54048 -0.16523 -0.14270 0.14159 D68 D61 D6 D67 D47 1 -0.13069 0.12950 0.12593 -0.12518 -0.11175 RFO step: Lambda0=6.077900438D-06 Lambda=-2.48677314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07805844 RMS(Int)= 0.00270855 Iteration 2 RMS(Cart)= 0.00375062 RMS(Int)= 0.00086651 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00086649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65902 0.00081 0.00000 0.00486 0.00506 2.66407 R2 2.66540 -0.00089 0.00000 -0.00265 -0.00210 2.66329 R3 2.66266 0.00040 0.00000 -0.00589 -0.00665 2.65600 R4 2.06592 -0.00029 0.00000 -0.00239 -0.00239 2.06354 R5 2.81119 -0.00013 0.00000 -0.00457 -0.00443 2.80676 R6 4.07395 -0.00044 0.00000 0.05664 0.05587 4.12982 R7 2.06728 -0.00061 0.00000 -0.00145 -0.00145 2.06583 R8 2.82131 -0.00194 0.00000 0.00066 0.00026 2.82156 R9 4.08831 -0.00187 0.00000 -0.05468 -0.05416 4.03415 R10 2.30633 0.00008 0.00000 -0.00010 -0.00010 2.30623 R11 2.30640 0.00012 0.00000 0.00028 0.00028 2.30667 R12 2.62999 0.00164 0.00000 -0.01415 -0.01450 2.61549 R13 2.82746 -0.00558 0.00000 -0.01922 -0.01915 2.80831 R14 2.08383 -0.00024 0.00000 0.00033 0.00033 2.08416 R15 2.63948 -0.00381 0.00000 -0.01668 -0.01656 2.62291 R16 2.84093 -0.00918 0.00000 -0.06437 -0.06394 2.77698 R17 2.08281 -0.00066 0.00000 0.00126 0.00126 2.08407 R18 2.64248 -0.00134 0.00000 -0.00163 -0.00188 2.64060 R19 2.08056 -0.00010 0.00000 -0.00180 -0.00180 2.07876 R20 2.07902 0.00012 0.00000 0.00294 0.00294 2.08196 R21 2.86718 0.00338 0.00000 0.02858 0.02918 2.89637 R22 2.11926 0.00058 0.00000 0.00414 0.00414 2.12340 R23 2.12560 0.00053 0.00000 0.00230 0.00230 2.12790 R24 2.12439 0.00124 0.00000 0.01530 0.01530 2.13969 R25 2.12380 -0.00141 0.00000 -0.01765 -0.01765 2.10615 A1 1.88423 0.00004 0.00000 0.00049 -0.00055 1.88369 A2 2.19010 0.00043 0.00000 0.01386 0.01367 2.20377 A3 1.86846 0.00030 0.00000 0.01139 0.01109 1.87955 A4 1.88411 -0.00056 0.00000 -0.01619 -0.01943 1.86468 A5 2.12069 -0.00065 0.00000 -0.00524 -0.00564 2.11505 A6 1.55074 0.00029 0.00000 -0.00397 -0.00298 1.54777 A7 1.72085 -0.00001 0.00000 -0.02428 -0.02212 1.69873 A8 2.20272 0.00019 0.00000 0.00318 0.00262 2.20534 A9 1.86524 -0.00021 0.00000 -0.00844 -0.00874 1.85650 A10 1.86942 0.00015 0.00000 0.00735 0.00477 1.87419 A11 2.09341 0.00011 0.00000 -0.01975 -0.02009 2.07332 A12 1.54598 -0.00022 0.00000 0.00114 0.00260 1.54857 A13 1.77843 -0.00006 0.00000 0.04184 0.04313 1.82156 A14 1.90270 0.00027 0.00000 0.00295 0.00144 1.90414 A15 2.03094 -0.00031 0.00000 -0.00374 -0.00302 2.02792 A16 2.34940 0.00004 0.00000 0.00100 0.00172 2.35112 A17 1.90317 -0.00038 0.00000 -0.00483 -0.00556 1.89761 A18 2.02755 0.00011 0.00000 0.00393 0.00430 2.03184 A19 2.35234 0.00027 0.00000 0.00098 0.00134 2.35368 A20 1.69326 0.00066 0.00000 0.03638 0.03633 1.72960 A21 1.67020 -0.00101 0.00000 -0.09475 -0.09613 1.57407 A22 1.70629 0.00013 0.00000 0.00822 0.00956 1.71585 A23 2.08589 -0.00078 0.00000 0.01837 0.01837 2.10427 A24 2.08689 0.00084 0.00000 -0.00481 -0.00572 2.08117 A25 2.03742 0.00001 0.00000 0.00605 0.00576 2.04319 A26 1.67128 0.00095 0.00000 -0.01447 -0.01457 1.65672 A27 1.66548 -0.00064 0.00000 0.02219 0.02083 1.68632 A28 1.71909 -0.00031 0.00000 -0.01192 -0.01087 1.70822 A29 2.09283 0.00058 0.00000 0.01178 0.01160 2.10443 A30 2.10638 -0.00061 0.00000 -0.00370 -0.00413 2.10225 A31 2.01662 0.00002 0.00000 -0.00602 -0.00532 2.01130 A32 2.06535 -0.00089 0.00000 -0.00037 -0.00110 2.06425 A33 2.11098 0.00000 0.00000 -0.00890 -0.00865 2.10233 A34 2.09268 0.00089 0.00000 0.01135 0.01168 2.10436 A35 2.05976 0.00108 0.00000 0.00316 0.00262 2.06238 A36 2.10468 -0.00034 0.00000 0.00760 0.00748 2.11216 A37 2.10210 -0.00064 0.00000 -0.00276 -0.00311 2.09898 A38 1.97648 -0.00040 0.00000 -0.00117 -0.00346 1.97302 A39 1.92412 -0.00044 0.00000 0.00053 0.00155 1.92567 A40 1.87533 0.00004 0.00000 0.01519 0.01558 1.89091 A41 1.91354 0.00111 0.00000 0.00245 0.00236 1.91590 A42 1.90900 -0.00020 0.00000 -0.00189 -0.00045 1.90855 A43 1.86144 -0.00013 0.00000 -0.01593 -0.01628 1.84516 A44 1.98514 0.00065 0.00000 0.00294 0.00141 1.98655 A45 1.87157 -0.00048 0.00000 -0.00617 -0.00555 1.86602 A46 1.89472 0.00046 0.00000 0.00913 0.00974 1.90447 A47 1.92986 -0.00059 0.00000 -0.01583 -0.01517 1.91469 A48 1.85836 0.00037 0.00000 0.03026 0.02984 1.88820 A49 3.91500 0.00005 0.00000 -0.01289 -0.01376 3.90123 A50 2.16876 -0.00051 0.00000 -0.03338 -0.03381 2.13495 D1 -0.02571 0.00025 0.00000 0.08309 0.08390 0.05819 D2 3.10072 0.00035 0.00000 0.09548 0.09670 -3.08577 D3 0.04078 -0.00038 0.00000 -0.05683 -0.05744 -0.01666 D4 -3.08616 -0.00050 0.00000 -0.06159 -0.06244 3.13458 D5 0.06937 -0.00039 0.00000 0.13875 0.13925 0.20862 D6 2.69217 -0.00022 0.00000 0.08312 0.08368 2.77585 D7 -1.69582 -0.00031 0.00000 0.12985 0.13072 -1.56509 D8 -2.59877 -0.00037 0.00000 0.09810 0.09791 -2.50085 D9 0.02403 -0.00019 0.00000 0.04247 0.04234 0.06638 D10 1.91923 -0.00028 0.00000 0.08921 0.08939 2.00862 D11 1.84670 -0.00025 0.00000 0.12728 0.12613 1.97283 D12 -1.81369 -0.00007 0.00000 0.07165 0.07056 -1.74313 D13 0.08152 -0.00016 0.00000 0.11838 0.11760 0.19911 D14 -0.04078 0.00035 0.00000 0.00689 0.00737 -0.03340 D15 3.08229 0.00050 0.00000 0.01294 0.01370 3.09600 D16 -2.73179 0.00004 0.00000 -0.03782 -0.03747 -2.76926 D17 0.39128 0.00019 0.00000 -0.03177 -0.03114 0.36014 D18 1.91165 -0.00018 0.00000 -0.01691 -0.01926 1.89239 D19 -1.24846 -0.00003 0.00000 -0.01086 -0.01293 -1.26140 D20 0.93685 -0.00069 0.00000 -0.11673 -0.11660 0.82025 D21 -1.17038 0.00019 0.00000 -0.12326 -0.12179 -1.29217 D22 3.05284 0.00037 0.00000 -0.11133 -0.11099 2.94185 D23 -3.12728 -0.00023 0.00000 -0.10697 -0.10723 3.04867 D24 1.04867 0.00065 0.00000 -0.11350 -0.11242 0.93625 D25 -1.01129 0.00082 0.00000 -0.10156 -0.10162 -1.11291 D26 -1.00306 -0.00085 0.00000 -0.11463 -0.11472 -1.11778 D27 -3.11029 0.00003 0.00000 -0.12116 -0.11991 3.05298 D28 1.11294 0.00021 0.00000 -0.10923 -0.10911 1.00382 D29 0.00015 -0.00003 0.00000 -0.07882 -0.07894 -0.07879 D30 -3.12237 -0.00015 0.00000 -0.09435 -0.09503 3.06578 D31 2.66181 0.00017 0.00000 -0.12240 -0.12177 2.54005 D32 -0.46070 0.00005 0.00000 -0.13793 -0.13786 -0.59856 D33 -1.95836 -0.00010 0.00000 -0.10126 -0.09913 -2.05748 D34 1.20231 -0.00022 0.00000 -0.11680 -0.11522 1.08709 D35 -1.07672 0.00005 0.00000 -0.10369 -0.10414 -1.18086 D36 1.03276 0.00069 0.00000 -0.09029 -0.09132 0.94144 D37 3.07272 0.00053 0.00000 -0.09385 -0.09440 2.97832 D38 2.97886 -0.00010 0.00000 -0.10902 -0.10892 2.86994 D39 -1.19485 0.00054 0.00000 -0.09562 -0.09609 -1.29094 D40 0.84511 0.00037 0.00000 -0.09918 -0.09918 0.74593 D41 0.87865 -0.00015 0.00000 -0.09297 -0.09345 0.78520 D42 2.98813 0.00049 0.00000 -0.07956 -0.08063 2.90750 D43 -1.25510 0.00032 0.00000 -0.08313 -0.08371 -1.33881 D44 -1.15818 0.00073 0.00000 0.06312 0.06471 -1.09347 D45 1.80312 0.00080 0.00000 0.07746 0.07846 1.88158 D46 0.59826 -0.00024 0.00000 -0.02190 -0.02233 0.57592 D47 -2.72363 -0.00016 0.00000 -0.00755 -0.00858 -2.73221 D48 -2.95726 -0.00004 0.00000 0.03244 0.03264 -2.92462 D49 0.00403 0.00003 0.00000 0.04679 0.04640 0.05043 D50 1.14144 0.00083 0.00000 0.08380 0.08151 1.22295 D51 -1.00963 0.00000 0.00000 0.08105 0.07977 -0.92986 D52 -3.03167 0.00036 0.00000 0.09118 0.08957 -2.94210 D53 -0.62819 0.00083 0.00000 0.09392 0.09368 -0.53452 D54 -2.77926 0.00000 0.00000 0.09116 0.09193 -2.68732 D55 1.48188 0.00036 0.00000 0.10129 0.10173 1.58362 D56 2.91588 0.00044 0.00000 0.04372 0.04261 2.95849 D57 0.76481 -0.00039 0.00000 0.04096 0.04087 0.80568 D58 -1.25723 -0.00003 0.00000 0.05109 0.05067 -1.20656 D59 1.14743 0.00009 0.00000 0.04497 0.04330 1.19074 D60 -1.80003 -0.00043 0.00000 -0.00085 -0.00230 -1.80233 D61 -0.59179 0.00015 0.00000 0.02531 0.02539 -0.56640 D62 2.74393 -0.00038 0.00000 -0.02050 -0.02021 2.72372 D63 2.95289 0.00018 0.00000 0.02072 0.02035 2.97325 D64 0.00543 -0.00035 0.00000 -0.02510 -0.02525 -0.01982 D65 -1.23231 -0.00048 0.00000 0.04835 0.04920 -1.18311 D66 2.95593 -0.00113 0.00000 0.03935 0.03995 2.99588 D67 0.51022 0.00036 0.00000 0.04705 0.04718 0.55740 D68 -1.58473 -0.00028 0.00000 0.03805 0.03793 -1.54680 D69 -3.01457 0.00018 0.00000 0.05167 0.05198 -2.96258 D70 1.17367 -0.00046 0.00000 0.04267 0.04273 1.21641 D71 0.02660 -0.00048 0.00000 -0.04001 -0.04041 -0.01380 D72 2.97437 0.00008 0.00000 0.00693 0.00606 2.98043 D73 -2.93664 -0.00046 0.00000 -0.05206 -0.05201 -2.98865 D74 0.01112 0.00010 0.00000 -0.00512 -0.00554 0.00558 D75 0.08021 -0.00031 0.00000 -0.09821 -0.09853 -0.01832 D76 2.16202 -0.00019 0.00000 -0.09781 -0.09786 2.06416 D77 -2.08855 0.00020 0.00000 -0.06483 -0.06472 -2.15327 D78 2.23709 -0.00033 0.00000 -0.09651 -0.09721 2.13988 D79 -1.96428 -0.00021 0.00000 -0.09611 -0.09655 -2.06083 D80 0.06833 0.00018 0.00000 -0.06313 -0.06341 0.00493 D81 -2.01072 0.00003 0.00000 -0.11541 -0.11573 -2.12646 D82 0.07109 0.00015 0.00000 -0.11501 -0.11507 -0.04398 D83 2.10370 0.00054 0.00000 -0.08203 -0.08193 2.02178 Item Value Threshold Converged? Maximum Force 0.009183 0.000450 NO RMS Force 0.001085 0.000300 NO Maximum Displacement 0.365165 0.001800 NO RMS Displacement 0.078957 0.001200 NO Predicted change in Energy=-1.342265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.440433 3.395708 -1.950172 2 6 0 -0.911606 1.725566 -0.379417 3 6 0 0.174456 2.617256 -0.407298 4 1 0 -0.881574 0.680699 -0.063565 5 1 0 1.230115 2.356469 -0.294857 6 6 0 -0.199922 3.706827 -1.357060 7 8 0 0.318373 4.753821 -1.709984 8 6 0 -1.911761 2.201390 -1.369021 9 8 0 -2.989706 1.791395 -1.768892 10 6 0 -2.061299 2.184359 1.421615 11 6 0 0.258553 3.579636 1.496393 12 6 0 -2.122640 3.561453 1.297235 13 6 0 -0.926158 4.282654 1.326897 14 1 0 -3.066770 4.055027 1.023246 15 1 0 -0.918841 5.356435 1.080446 16 6 0 -1.012251 1.547228 2.259487 17 6 0 0.290733 2.353022 2.305010 18 1 0 -0.802087 0.504881 1.896247 19 1 0 -1.415595 1.430674 3.304325 20 1 0 0.494874 2.667936 3.373280 21 1 0 1.138607 1.716109 1.962059 22 1 0 1.230939 4.083847 1.367961 23 1 0 -2.957630 1.582580 1.196176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.352935 0.000000 3 C 2.365229 1.405496 0.000000 4 H 3.353041 1.091976 2.232399 0.000000 5 H 3.309367 2.234314 1.093192 2.705722 0.000000 6 C 1.409767 2.321137 1.493108 3.360838 2.235340 7 O 2.235075 3.528964 2.506514 4.554217 2.929361 8 C 1.409355 1.485272 2.334556 2.253442 3.324043 9 O 2.237617 2.500695 3.542302 2.930189 4.505439 10 C 3.636178 2.185407 2.920775 2.420435 3.716087 11 C 3.846971 2.885396 2.134780 3.483847 2.376688 12 C 3.322429 2.765546 3.012241 3.419176 3.902270 13 C 3.433706 3.074154 2.644303 3.861277 3.315085 14 H 3.452664 3.469666 3.823505 4.164413 4.804760 15 H 3.647074 3.913369 3.303298 4.813799 3.938180 16 C 4.617515 2.646837 3.108855 2.482845 3.493959 17 C 4.710701 3.007569 2.727629 3.127478 2.764373 18 H 4.853793 2.584707 3.274460 1.969287 3.515559 19 H 5.609965 3.729734 4.208608 3.491464 4.561906 20 H 5.710885 4.116914 3.794471 4.201860 3.754040 21 H 4.977755 3.112229 2.712104 3.042426 2.347787 22 H 4.315063 3.633912 2.533494 4.253633 2.397665 23 H 3.935584 2.586339 3.667648 2.590434 4.512127 6 7 8 9 10 6 C 0.000000 7 O 1.220403 0.000000 8 C 2.279666 3.406561 0.000000 9 O 3.409014 4.441039 1.220639 0.000000 10 C 3.674735 4.698074 2.794692 3.345998 0.000000 11 C 2.892848 3.415134 3.849730 4.940757 2.708155 12 C 3.280742 4.052611 3.000528 3.645003 1.384060 13 C 2.839476 3.315646 3.545568 4.477557 2.387543 14 H 3.742449 4.406592 3.239284 3.595275 2.160803 15 H 3.029767 3.111324 4.115834 5.011658 3.388757 16 C 4.289891 5.273472 3.795144 4.494195 1.486091 17 C 3.935008 4.678117 4.286313 5.260550 2.518112 18 H 4.604245 5.684525 3.843370 4.458031 2.152100 19 H 5.327968 6.260451 4.762389 5.324047 2.128278 20 H 4.892663 5.497422 5.338443 6.273162 3.252209 21 H 4.095262 4.835740 4.542723 5.564947 3.278831 22 H 3.100846 3.279541 4.572885 5.736639 3.801285 23 H 4.316989 5.406915 2.838486 2.972585 1.102891 11 12 13 14 15 11 C 0.000000 12 C 2.389576 0.000000 13 C 1.387986 1.397348 0.000000 14 H 3.392291 1.100031 2.173992 0.000000 15 H 2.171700 2.172117 1.101724 2.512078 0.000000 16 C 2.515539 2.493189 2.891314 3.469640 3.988599 17 C 1.469516 2.881021 2.482138 3.976502 3.461663 18 H 3.277035 3.383091 3.822450 4.300519 4.921051 19 H 3.269469 3.011401 3.504791 3.849277 4.539163 20 H 2.099940 3.458282 2.968894 4.486869 3.805746 21 H 2.112835 3.805656 3.354674 4.902765 4.273441 22 H 1.102841 3.394760 2.166629 4.311609 2.514697 23 H 3.797656 2.150199 3.381474 2.480889 4.290924 16 17 18 19 20 16 C 0.000000 17 C 1.532692 0.000000 18 H 1.123655 2.185628 0.000000 19 H 1.126036 2.181951 1.793368 0.000000 20 H 2.183563 1.132274 2.922763 2.277161 0.000000 21 H 2.177883 1.114524 2.288602 2.899499 1.819866 22 H 3.501594 2.181239 4.149853 4.218172 2.562792 23 H 2.217291 3.517805 2.509562 2.616341 4.223454 21 22 23 21 H 0.000000 22 H 2.442879 0.000000 23 H 4.169360 4.881594 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 2.178500 -0.033897 0.182073 2 6 0 0.281337 0.732432 -0.979742 3 6 0 0.259205 -0.671402 -1.044388 4 1 0 -0.204575 1.418885 -1.676222 5 1 0 -0.085699 -1.275965 -1.887367 6 6 0 1.429591 -1.147785 -0.249010 7 8 0 1.851831 -2.242862 0.085511 8 6 0 1.501964 1.130675 -0.233079 9 8 0 2.017493 2.195056 0.069053 10 6 0 -1.177688 1.319356 0.537746 11 6 0 -1.440143 -1.334224 0.064742 12 6 0 -0.816153 0.437712 1.541547 13 6 0 -0.942625 -0.932163 1.296540 14 1 0 -0.296191 0.799568 2.440863 15 1 0 -0.525943 -1.664042 2.006839 16 6 0 -2.287123 0.989520 -0.394364 17 6 0 -2.434258 -0.515664 -0.643193 18 1 0 -2.147423 1.524634 -1.372493 19 1 0 -3.245479 1.391493 0.039143 20 1 0 -3.454042 -0.852831 -0.284857 21 1 0 -2.362795 -0.724691 -1.735606 22 1 0 -1.408791 -2.396190 -0.231070 23 1 0 -0.896292 2.382014 0.626875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565517 0.8624932 0.6538024 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 469.1168456795 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) = -0.483528125308E-01 A.U. after 15 cycles Convg = 0.8573D-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 0.000192422 0.001872221 0.001298176 2 6 -0.001705477 -0.001091651 -0.002074930 3 6 0.001360103 -0.001132811 -0.004656229 4 1 0.000110826 -0.001015386 -0.003988789 5 1 0.000549979 -0.000542402 0.002875409 6 6 -0.000464471 0.001157968 -0.002346176 7 8 0.000215463 -0.000792113 -0.000679006 8 6 0.000694000 0.000545969 0.000647735 9 8 0.000149374 0.000381669 -0.000062272 10 6 -0.002537222 -0.007583665 0.000341445 11 6 0.004319974 0.012977909 -0.008447410 12 6 -0.001908739 0.005307402 -0.001026242 13 6 -0.004354601 0.006859652 0.001096931 14 1 -0.000105522 0.001034152 -0.000477042 15 1 0.000258822 -0.000657049 -0.000447527 16 6 0.005730327 0.000577895 0.006104709 17 6 -0.007499283 -0.012401561 0.011071675 18 1 0.000082441 -0.000005896 0.002095458 19 1 0.000108835 0.001475880 -0.000204578 20 1 0.000035422 -0.003338240 -0.002837737 21 1 0.004165821 -0.004556163 0.001419134 22 1 -0.000006557 0.002426152 -0.000485266 23 1 0.000608063 -0.001499934 0.000782531 ------------------------------------------------------------------- Cartesian Forces: Max 0.012977909 RMS 0.003762523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020460968 RMS 0.002280853 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 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 --- -0.06455 0.00080 0.00214 0.00724 0.01012 Eigenvalues --- 0.01116 0.01357 0.01591 0.01906 0.02062 Eigenvalues --- 0.02264 0.02556 0.02654 0.02893 0.03140 Eigenvalues --- 0.03277 0.03322 0.03453 0.03830 0.03843 Eigenvalues --- 0.04067 0.04281 0.04690 0.05102 0.05510 Eigenvalues --- 0.05866 0.06470 0.07374 0.07842 0.08452 Eigenvalues --- 0.08912 0.09688 0.10329 0.10873 0.11809 Eigenvalues --- 0.12454 0.13741 0.15367 0.16548 0.21895 Eigenvalues --- 0.25949 0.26768 0.28704 0.29116 0.30254 Eigenvalues --- 0.31238 0.32310 0.33228 0.33667 0.35438 Eigenvalues --- 0.35752 0.36216 0.36654 0.37217 0.39852 Eigenvalues --- 0.41605 0.47710 0.48988 0.51113 0.51401 Eigenvalues --- 0.81658 1.10798 1.11569 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D62 1 0.60342 0.54241 -0.16554 -0.14078 0.14014 D61 D6 D68 D67 D47 1 0.13023 0.13019 -0.12885 -0.12406 -0.11294 RFO step: Lambda0=2.649600282D-05 Lambda=-4.73417182D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05111188 RMS(Int)= 0.00102468 Iteration 2 RMS(Cart)= 0.00137705 RMS(Int)= 0.00031199 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00031199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66407 -0.00081 0.00000 -0.00455 -0.00447 2.65960 R2 2.66329 0.00133 0.00000 0.00160 0.00181 2.66511 R3 2.65600 0.00226 0.00000 0.00605 0.00577 2.66177 R4 2.06354 -0.00018 0.00000 -0.00112 -0.00112 2.06241 R5 2.80676 -0.00014 0.00000 0.00027 0.00032 2.80708 R6 4.12982 0.00533 0.00000 0.01069 0.01052 4.14034 R7 2.06583 0.00096 0.00000 0.00146 0.00146 2.06729 R8 2.82156 0.00161 0.00000 -0.00002 -0.00017 2.82139 R9 4.03415 0.00356 0.00000 0.00483 0.00493 4.03908 R10 2.30623 -0.00039 0.00000 0.00008 0.00008 2.30631 R11 2.30667 -0.00024 0.00000 -0.00013 -0.00013 2.30654 R12 2.61549 0.00879 0.00000 0.01770 0.01762 2.63311 R13 2.80831 0.00622 0.00000 0.00497 0.00490 2.81320 R14 2.08416 0.00016 0.00000 -0.00148 -0.00148 2.08268 R15 2.62291 0.00521 0.00000 0.01067 0.01082 2.63373 R16 2.77698 0.02046 0.00000 0.04774 0.04785 2.82483 R17 2.08407 0.00116 0.00000 -0.00112 -0.00112 2.08294 R18 2.64060 0.00096 0.00000 0.00016 0.00024 2.64084 R19 2.07876 0.00067 0.00000 0.00121 0.00121 2.07997 R20 2.08196 -0.00054 0.00000 -0.00255 -0.00255 2.07941 R21 2.89637 -0.00419 0.00000 -0.01884 -0.01880 2.87757 R22 2.12340 -0.00066 0.00000 -0.00192 -0.00192 2.12148 R23 2.12790 -0.00038 0.00000 0.00072 0.00072 2.12862 R24 2.13969 -0.00360 0.00000 -0.01440 -0.01440 2.12529 R25 2.10615 0.00534 0.00000 0.01766 0.01766 2.12381 A1 1.88369 0.00064 0.00000 0.00081 0.00059 1.88428 A2 2.20377 -0.00006 0.00000 -0.00209 -0.00198 2.20179 A3 1.87955 -0.00071 0.00000 -0.00519 -0.00538 1.87417 A4 1.86468 -0.00016 0.00000 0.00292 0.00163 1.86631 A5 2.11505 0.00050 0.00000 -0.00303 -0.00321 2.11184 A6 1.54777 0.00037 0.00000 0.01203 0.01244 1.56021 A7 1.69873 0.00049 0.00000 0.00821 0.00905 1.70778 A8 2.20534 -0.00097 0.00000 -0.00607 -0.00603 2.19930 A9 1.85650 0.00026 0.00000 0.00395 0.00383 1.86033 A10 1.87419 0.00095 0.00000 0.01017 0.00914 1.88333 A11 2.07332 0.00067 0.00000 0.01675 0.01655 2.08986 A12 1.54857 0.00012 0.00000 -0.00521 -0.00459 1.54399 A13 1.82156 -0.00112 0.00000 -0.03231 -0.03172 1.78984 A14 1.90414 -0.00044 0.00000 0.00084 0.00037 1.90451 A15 2.02792 0.00009 0.00000 0.00050 0.00073 2.02865 A16 2.35112 0.00034 0.00000 -0.00134 -0.00110 2.35002 A17 1.89761 0.00032 0.00000 0.00349 0.00331 1.90092 A18 2.03184 -0.00054 0.00000 -0.00528 -0.00519 2.02666 A19 2.35368 0.00022 0.00000 0.00179 0.00187 2.35555 A20 1.72960 -0.00286 0.00000 -0.03175 -0.03187 1.69772 A21 1.57407 0.00404 0.00000 0.05791 0.05756 1.63164 A22 1.71585 0.00000 0.00000 -0.00511 -0.00448 1.71137 A23 2.10427 0.00004 0.00000 -0.01120 -0.01090 2.09337 A24 2.08117 0.00020 0.00000 0.01051 0.01026 2.09143 A25 2.04319 -0.00062 0.00000 -0.00652 -0.00675 2.03644 A26 1.65672 -0.00074 0.00000 0.00963 0.00941 1.66613 A27 1.68632 0.00128 0.00000 0.00562 0.00534 1.69166 A28 1.70822 0.00024 0.00000 0.00742 0.00787 1.71609 A29 2.10443 -0.00113 0.00000 -0.01554 -0.01552 2.08891 A30 2.10225 -0.00079 0.00000 -0.00408 -0.00422 2.09803 A31 2.01130 0.00163 0.00000 0.01081 0.01068 2.02198 A32 2.06425 0.00132 0.00000 0.00454 0.00420 2.06844 A33 2.10233 0.00031 0.00000 0.00097 0.00114 2.10347 A34 2.10436 -0.00161 0.00000 -0.00531 -0.00516 2.09920 A35 2.06238 -0.00155 0.00000 -0.00300 -0.00318 2.05920 A36 2.11216 0.00044 0.00000 -0.00264 -0.00263 2.10952 A37 2.09898 0.00103 0.00000 0.00298 0.00293 2.10192 A38 1.97302 0.00097 0.00000 0.00450 0.00403 1.97704 A39 1.92567 0.00056 0.00000 -0.00053 -0.00032 1.92535 A40 1.89091 -0.00051 0.00000 -0.01175 -0.01168 1.87923 A41 1.91590 -0.00130 0.00000 0.00309 0.00295 1.91885 A42 1.90855 0.00017 0.00000 -0.00160 -0.00119 1.90737 A43 1.84516 0.00006 0.00000 0.00617 0.00609 1.85125 A44 1.98655 -0.00072 0.00000 0.00147 0.00133 1.98788 A45 1.86602 0.00068 0.00000 0.00349 0.00355 1.86957 A46 1.90447 -0.00017 0.00000 -0.00233 -0.00213 1.90234 A47 1.91469 -0.00070 0.00000 0.00044 0.00046 1.91515 A48 1.88820 -0.00158 0.00000 -0.02544 -0.02566 1.86254 A49 3.90123 -0.00143 0.00000 0.00192 0.00179 3.90303 A50 2.13495 0.00214 0.00000 0.02825 0.02810 2.16305 D1 0.05819 -0.00094 0.00000 -0.03923 -0.03893 0.01926 D2 -3.08577 -0.00071 0.00000 -0.03783 -0.03733 -3.12310 D3 -0.01666 0.00053 0.00000 0.01666 0.01632 -0.00034 D4 3.13458 0.00057 0.00000 0.01677 0.01632 -3.13228 D5 0.20862 -0.00146 0.00000 -0.09370 -0.09354 0.11508 D6 2.77585 -0.00120 0.00000 -0.06177 -0.06168 2.71417 D7 -1.56509 -0.00194 0.00000 -0.09222 -0.09201 -1.65711 D8 -2.50085 -0.00091 0.00000 -0.06805 -0.06801 -2.56886 D9 0.06638 -0.00065 0.00000 -0.03612 -0.03614 0.03023 D10 2.00862 -0.00140 0.00000 -0.06657 -0.06648 1.94214 D11 1.97283 -0.00113 0.00000 -0.07640 -0.07669 1.89614 D12 -1.74313 -0.00087 0.00000 -0.04447 -0.04482 -1.78795 D13 0.19911 -0.00161 0.00000 -0.07492 -0.07516 0.12395 D14 -0.03340 0.00010 0.00000 0.01355 0.01376 -0.01964 D15 3.09600 0.00003 0.00000 0.01336 0.01370 3.10970 D16 -2.76926 0.00075 0.00000 0.03731 0.03730 -2.73196 D17 0.36014 0.00069 0.00000 0.03712 0.03724 0.39738 D18 1.89239 -0.00006 0.00000 0.01857 0.01763 1.91001 D19 -1.26140 -0.00013 0.00000 0.01838 0.01757 -1.24383 D20 0.82025 0.00136 0.00000 0.07330 0.07288 0.89313 D21 -1.29217 0.00084 0.00000 0.07694 0.07715 -1.21502 D22 2.94185 0.00080 0.00000 0.07433 0.07422 3.01607 D23 3.04867 0.00139 0.00000 0.07607 0.07573 3.12440 D24 0.93625 0.00088 0.00000 0.07970 0.08000 1.01625 D25 -1.11291 0.00083 0.00000 0.07710 0.07707 -1.03584 D26 -1.11778 0.00197 0.00000 0.07507 0.07485 -1.04293 D27 3.05298 0.00146 0.00000 0.07871 0.07912 3.13211 D28 1.00382 0.00141 0.00000 0.07610 0.07619 1.08001 D29 -0.07879 0.00100 0.00000 0.04736 0.04728 -0.03151 D30 3.06578 0.00071 0.00000 0.04559 0.04527 3.11105 D31 2.54005 0.00061 0.00000 0.06791 0.06827 2.60832 D32 -0.59856 0.00032 0.00000 0.06614 0.06626 -0.53230 D33 -2.05748 0.00032 0.00000 0.04829 0.04912 -2.00837 D34 1.08709 0.00003 0.00000 0.04651 0.04710 1.13419 D35 -1.18086 -0.00057 0.00000 0.06122 0.06136 -1.11950 D36 0.94144 -0.00164 0.00000 0.04814 0.04826 0.98971 D37 2.97832 0.00036 0.00000 0.06195 0.06207 3.04039 D38 2.86994 0.00022 0.00000 0.06750 0.06761 2.93755 D39 -1.29094 -0.00086 0.00000 0.05442 0.05452 -1.23643 D40 0.74593 0.00114 0.00000 0.06822 0.06832 0.81426 D41 0.78520 -0.00039 0.00000 0.05541 0.05515 0.84035 D42 2.90750 -0.00146 0.00000 0.04233 0.04206 2.94956 D43 -1.33881 0.00054 0.00000 0.05614 0.05587 -1.28294 D44 -1.09347 -0.00150 0.00000 -0.03429 -0.03379 -1.12726 D45 1.88158 -0.00152 0.00000 -0.03341 -0.03308 1.84851 D46 0.57592 0.00154 0.00000 0.01235 0.01236 0.58828 D47 -2.73221 0.00152 0.00000 0.01323 0.01307 -2.71914 D48 -2.92462 0.00022 0.00000 -0.01178 -0.01168 -2.93630 D49 0.05043 0.00020 0.00000 -0.01090 -0.01096 0.03947 D50 1.22295 -0.00226 0.00000 -0.03720 -0.03800 1.18495 D51 -0.92986 -0.00169 0.00000 -0.04410 -0.04455 -0.97441 D52 -2.94210 -0.00177 0.00000 -0.04453 -0.04506 -2.98716 D53 -0.53452 -0.00136 0.00000 -0.03370 -0.03378 -0.56829 D54 -2.68732 -0.00079 0.00000 -0.04060 -0.04033 -2.72766 D55 1.58362 -0.00087 0.00000 -0.04103 -0.04084 1.54278 D56 2.95849 -0.00023 0.00000 -0.01351 -0.01391 2.94458 D57 0.80568 0.00035 0.00000 -0.02040 -0.02047 0.78521 D58 -1.20656 0.00026 0.00000 -0.02084 -0.02097 -1.22754 D59 1.19074 0.00032 0.00000 -0.01418 -0.01475 1.17599 D60 -1.80233 0.00085 0.00000 0.00593 0.00552 -1.79681 D61 -0.56640 -0.00051 0.00000 -0.02367 -0.02357 -0.58997 D62 2.72372 0.00002 0.00000 -0.00355 -0.00331 2.72041 D63 2.97325 -0.00002 0.00000 -0.00034 -0.00058 2.97267 D64 -0.01982 0.00051 0.00000 0.01978 0.01969 -0.00013 D65 -1.18311 0.00099 0.00000 -0.01040 -0.00972 -1.19283 D66 2.99588 0.00117 0.00000 -0.01080 -0.01033 2.98555 D67 0.55740 0.00066 0.00000 0.00107 0.00116 0.55855 D68 -1.54680 0.00084 0.00000 0.00067 0.00054 -1.54625 D69 -2.96258 -0.00029 0.00000 -0.02396 -0.02379 -2.98638 D70 1.21641 -0.00011 0.00000 -0.02437 -0.02441 1.19200 D71 -0.01380 0.00076 0.00000 0.02091 0.02091 0.00711 D72 2.98043 0.00019 0.00000 0.00046 0.00024 2.98067 D73 -2.98865 0.00059 0.00000 0.01940 0.01957 -2.96908 D74 0.00558 0.00002 0.00000 -0.00105 -0.00109 0.00449 D75 -0.01832 0.00096 0.00000 0.02641 0.02634 0.00802 D76 2.06416 0.00125 0.00000 0.03017 0.03021 2.09437 D77 -2.15327 -0.00118 0.00000 -0.00184 -0.00176 -2.15503 D78 2.13988 0.00141 0.00000 0.03127 0.03106 2.17094 D79 -2.06083 0.00169 0.00000 0.03502 0.03493 -2.02590 D80 0.00493 -0.00073 0.00000 0.00302 0.00295 0.00788 D81 -2.12646 0.00085 0.00000 0.03951 0.03937 -2.08708 D82 -0.04398 0.00113 0.00000 0.04326 0.04325 -0.00073 D83 2.02178 -0.00129 0.00000 0.01126 0.01127 2.03305 Item Value Threshold Converged? Maximum Force 0.020461 0.000450 NO RMS Force 0.002281 0.000300 NO Maximum Displacement 0.252974 0.001800 NO RMS Displacement 0.050877 0.001200 NO Predicted change in Energy=-2.801372D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.424884 3.471389 -1.924558 2 6 0 -0.937112 1.729722 -0.413800 3 6 0 0.174816 2.594336 -0.421830 4 1 0 -0.925420 0.668117 -0.160873 5 1 0 1.218448 2.301369 -0.274309 6 6 0 -0.156593 3.706239 -1.361480 7 8 0 0.414737 4.722063 -1.723655 8 6 0 -1.931751 2.277037 -1.371755 9 8 0 -3.031012 1.925263 -1.768830 10 6 0 -2.046021 2.133462 1.432187 11 6 0 0.247079 3.589579 1.468329 12 6 0 -2.137019 3.516003 1.284491 13 6 0 -0.959504 4.268253 1.307121 14 1 0 -3.090419 3.986098 0.998980 15 1 0 -0.975532 5.336640 1.044213 16 6 0 -0.989946 1.547078 2.302265 17 6 0 0.297341 2.360352 2.317452 18 1 0 -0.771674 0.490450 1.992078 19 1 0 -1.403642 1.485836 3.348174 20 1 0 0.507171 2.693983 3.370787 21 1 0 1.160121 1.710902 2.006153 22 1 0 1.203947 4.119724 1.333064 23 1 0 -2.924756 1.501072 1.225908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356633 0.000000 3 C 2.363568 1.408548 0.000000 4 H 3.349386 1.091381 2.233594 0.000000 5 H 3.328584 2.234430 1.093965 2.697509 0.000000 6 C 1.407400 2.326785 1.493018 3.356001 2.246406 7 O 2.233551 3.535155 2.505899 4.546734 2.933652 8 C 1.410313 1.485442 2.332522 2.251124 3.335976 9 O 2.234817 2.501752 3.541102 2.932484 4.520284 10 C 3.666551 2.190971 2.929489 2.437380 3.687422 11 C 3.784324 2.898928 2.137388 3.544572 2.374832 12 C 3.287419 2.741309 3.017547 3.415773 3.894144 13 C 3.360851 3.066955 2.660442 3.888078 3.333621 14 H 3.403823 3.424020 3.823279 4.128132 4.798532 15 H 3.534781 3.890648 3.315541 4.821810 3.970506 16 C 4.664566 2.722711 3.142310 2.616062 3.476304 17 C 4.711169 3.062892 2.751986 3.240509 2.751208 18 H 4.965151 2.711349 3.339032 2.165734 3.518029 19 H 5.634232 3.798628 4.234765 3.634662 4.545639 20 H 5.690156 4.163995 3.808456 4.316141 3.734539 21 H 5.023152 3.202329 2.765209 3.183219 2.356387 22 H 4.235941 3.653461 2.542749 4.321995 2.426988 23 H 4.007144 2.586822 3.676631 2.571832 4.478534 6 7 8 9 10 6 C 0.000000 7 O 1.220445 0.000000 8 C 2.279015 3.407049 0.000000 9 O 3.405891 4.438165 1.220569 0.000000 10 C 3.721310 4.766081 2.809940 3.355602 0.000000 11 C 2.860835 3.391075 3.812629 4.898472 2.716595 12 C 3.310505 4.124922 2.938166 3.557028 1.393382 13 C 2.842878 3.358584 3.476576 4.386595 2.398644 14 H 3.775901 4.498944 3.143849 3.451282 2.170413 15 H 3.019309 3.157792 4.014028 4.876033 3.399532 16 C 4.333530 5.316173 3.862416 4.569769 1.488683 17 C 3.943604 4.682095 4.311153 5.288189 2.515257 18 H 4.686788 5.755067 3.981588 4.616030 2.153353 19 H 5.354079 6.285150 4.814834 5.387500 2.122045 20 H 4.884629 5.484067 5.349195 6.286918 3.254404 21 H 4.129898 4.851202 4.614156 5.644647 3.284409 22 H 3.046737 3.213907 4.532564 5.689665 3.810165 23 H 4.384070 5.497901 2.887219 3.026498 1.102108 11 12 13 14 15 11 C 0.000000 12 C 2.392307 0.000000 13 C 1.393711 1.397474 0.000000 14 H 3.393583 1.100671 2.171487 0.000000 15 H 2.174138 2.172902 1.100376 2.509732 0.000000 16 C 2.529326 2.495658 2.897591 3.472658 3.992954 17 C 1.494836 2.885939 2.498103 3.982252 3.478452 18 H 3.304054 3.393939 3.843989 4.310728 4.942223 19 H 3.268705 2.986336 3.479224 3.822988 4.507793 20 H 2.118747 3.467000 2.981306 4.498631 3.820339 21 H 2.156925 3.827573 3.394334 4.925241 4.316517 22 H 1.102247 3.395423 2.168699 4.309414 2.512857 23 H 3.805412 2.164234 3.395011 2.500859 4.306282 16 17 18 19 20 16 C 0.000000 17 C 1.522745 0.000000 18 H 1.122640 2.178347 0.000000 19 H 1.126419 2.172673 1.796990 0.000000 20 H 2.167600 1.124656 2.896868 2.260827 0.000000 21 H 2.176536 1.123869 2.285068 2.902509 1.804167 22 H 3.517247 2.210508 4.184377 4.218715 2.582741 23 H 2.214531 3.508808 2.498827 2.611135 4.219201 21 22 23 21 H 0.000000 22 H 2.501478 0.000000 23 H 4.164016 4.890297 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 2.164713 -0.004153 0.203937 2 6 0 0.280969 0.721800 -1.011884 3 6 0 0.275444 -0.686422 -1.041706 4 1 0 -0.174584 1.383247 -1.750850 5 1 0 -0.097235 -1.310987 -1.858889 6 6 0 1.457353 -1.134250 -0.246946 7 8 0 1.913157 -2.219728 0.074716 8 6 0 1.478861 1.144658 -0.241959 9 8 0 1.974840 2.217987 0.060957 10 6 0 -1.240220 1.335238 0.440711 11 6 0 -1.366975 -1.362493 0.147335 12 6 0 -0.810015 0.533366 1.495908 13 6 0 -0.878146 -0.854768 1.349705 14 1 0 -0.283986 0.975642 2.355653 15 1 0 -0.410894 -1.517167 2.093835 16 6 0 -2.371036 0.888985 -0.418526 17 6 0 -2.438081 -0.622854 -0.587647 18 1 0 -2.315552 1.384695 -1.424267 19 1 0 -3.325512 1.252895 0.056200 20 1 0 -3.424913 -0.991832 -0.194112 21 1 0 -2.407742 -0.884111 -1.680308 22 1 0 -1.289842 -2.439962 -0.071887 23 1 0 -1.020347 2.415168 0.447818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591840 0.8578686 0.6503568 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 468.5921630419 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) = -0.508584652163E-01 A.U. after 15 cycles Convg = 0.4115D-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 -0.000274129 0.000380719 0.000446921 2 6 -0.000882559 0.000922378 0.001578567 3 6 0.001133023 -0.001159427 -0.001307591 4 1 -0.000340764 -0.000450976 -0.000357104 5 1 -0.000162482 -0.000224298 0.001141386 6 6 0.000361916 0.000291853 0.000195980 7 8 0.000509955 -0.000146669 -0.000553685 8 6 0.000266119 0.000400113 -0.000184387 9 8 -0.000253632 -0.000056765 0.000103497 10 6 0.000361727 0.001318600 -0.001262035 11 6 -0.000061100 -0.002114453 0.001660119 12 6 -0.000750453 -0.001134416 0.000188295 13 6 -0.001314645 -0.000773900 0.000534711 14 1 0.000064363 0.000135698 -0.000164654 15 1 0.000059051 0.000078231 -0.000094263 16 6 0.000451027 0.000056374 0.000239414 17 6 0.000955122 0.000908752 -0.002464015 18 1 -0.000072518 -0.000002615 -0.000037602 19 1 0.000025723 0.000533837 -0.000083702 20 1 0.000479083 -0.000002776 0.000701805 21 1 -0.000666256 0.001075422 -0.000192899 22 1 -0.000150651 0.000335140 -0.000173101 23 1 0.000262080 -0.000370823 0.000084344 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464015 RMS 0.000744662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002804920 RMS 0.000384306 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 22 30 33 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 --- -0.06471 -0.00089 0.00122 0.00737 0.01015 Eigenvalues --- 0.01114 0.01358 0.01600 0.01930 0.02068 Eigenvalues --- 0.02273 0.02569 0.02715 0.02908 0.03127 Eigenvalues --- 0.03296 0.03341 0.03460 0.03840 0.03858 Eigenvalues --- 0.04095 0.04293 0.04718 0.05109 0.05595 Eigenvalues --- 0.05893 0.06669 0.07478 0.07852 0.08503 Eigenvalues --- 0.09003 0.09764 0.10285 0.10878 0.11866 Eigenvalues --- 0.12480 0.13776 0.15375 0.16652 0.21918 Eigenvalues --- 0.25961 0.27172 0.28715 0.29146 0.30307 Eigenvalues --- 0.31243 0.32313 0.33239 0.33670 0.35439 Eigenvalues --- 0.35754 0.36230 0.36683 0.37336 0.39855 Eigenvalues --- 0.41765 0.47780 0.49217 0.51222 0.51595 Eigenvalues --- 0.81722 1.10799 1.11574 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D62 D8 1 0.60401 0.54180 -0.16510 0.13932 -0.13843 D6 D61 D68 D67 D47 1 0.13068 0.12993 -0.12916 -0.12350 -0.11275 RFO step: Lambda0=1.190128306D-06 Lambda=-2.83051246D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12710592 RMS(Int)= 0.00662909 Iteration 2 RMS(Cart)= 0.01031589 RMS(Int)= 0.00222589 Iteration 3 RMS(Cart)= 0.00004734 RMS(Int)= 0.00222569 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00222569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65960 0.00010 0.00000 0.00837 0.00866 2.66826 R2 2.66511 0.00018 0.00000 -0.00500 -0.00464 2.66047 R3 2.66177 0.00006 0.00000 0.00162 0.00055 2.66232 R4 2.06241 0.00035 0.00000 0.00934 0.00934 2.07175 R5 2.80708 0.00018 0.00000 0.01642 0.01637 2.82345 R6 4.14034 -0.00103 0.00000 -0.14012 -0.13949 4.00085 R7 2.06729 0.00006 0.00000 -0.00353 -0.00353 2.06377 R8 2.82139 0.00009 0.00000 -0.01466 -0.01485 2.80655 R9 4.03908 -0.00003 0.00000 0.11963 0.11857 4.15765 R10 2.30631 0.00028 0.00000 0.00087 0.00087 2.30718 R11 2.30654 0.00021 0.00000 0.00051 0.00051 2.30705 R12 2.63311 -0.00132 0.00000 -0.00691 -0.00715 2.62596 R13 2.81320 0.00019 0.00000 0.01383 0.01496 2.82816 R14 2.08268 -0.00001 0.00000 0.00144 0.00144 2.08412 R15 2.63373 0.00079 0.00000 -0.00197 -0.00292 2.63081 R16 2.82483 -0.00280 0.00000 -0.04462 -0.04418 2.78065 R17 2.08294 0.00005 0.00000 0.00245 0.00245 2.08540 R18 2.64084 -0.00029 0.00000 0.00233 0.00106 2.64190 R19 2.07997 0.00004 0.00000 -0.00026 -0.00026 2.07971 R20 2.07941 0.00010 0.00000 0.00208 0.00208 2.08149 R21 2.87757 -0.00002 0.00000 0.00505 0.00703 2.88460 R22 2.12148 0.00000 0.00000 -0.00134 -0.00134 2.12014 R23 2.12862 -0.00012 0.00000 -0.00437 -0.00437 2.12426 R24 2.12529 0.00075 0.00000 0.01656 0.01656 2.14185 R25 2.12381 -0.00108 0.00000 -0.02019 -0.02019 2.10362 A1 1.88428 0.00002 0.00000 0.00104 0.00065 1.88492 A2 2.20179 -0.00003 0.00000 -0.00665 -0.00761 2.19419 A3 1.87417 -0.00009 0.00000 -0.01507 -0.01481 1.85936 A4 1.86631 0.00036 0.00000 0.04320 0.03468 1.90099 A5 2.11184 0.00009 0.00000 -0.00510 -0.00585 2.10598 A6 1.56021 -0.00015 0.00000 -0.03851 -0.03447 1.52573 A7 1.70778 -0.00015 0.00000 0.06215 0.06540 1.77318 A8 2.19930 0.00012 0.00000 0.00741 0.00591 2.20522 A9 1.86033 0.00013 0.00000 0.01656 0.01629 1.87662 A10 1.88333 -0.00052 0.00000 -0.02681 -0.03621 1.84712 A11 2.08986 -0.00008 0.00000 0.01959 0.01823 2.10810 A12 1.54399 0.00011 0.00000 0.01764 0.02161 1.56560 A13 1.78984 0.00009 0.00000 -0.07780 -0.07321 1.71663 A14 1.90451 -0.00007 0.00000 -0.00466 -0.00570 1.89882 A15 2.02865 0.00015 0.00000 0.00104 0.00150 2.03015 A16 2.35002 -0.00008 0.00000 0.00360 0.00396 2.35398 A17 1.90092 0.00000 0.00000 0.00407 0.00331 1.90424 A18 2.02666 0.00011 0.00000 0.00641 0.00677 2.03343 A19 2.35555 -0.00011 0.00000 -0.01039 -0.01003 2.34552 A20 1.69772 0.00065 0.00000 0.00796 0.00706 1.70478 A21 1.63164 -0.00070 0.00000 0.02921 0.02573 1.65737 A22 1.71137 -0.00004 0.00000 -0.00386 -0.00029 1.71108 A23 2.09337 0.00003 0.00000 -0.00055 0.00000 2.09337 A24 2.09143 -0.00016 0.00000 0.00300 0.00157 2.09299 A25 2.03644 0.00015 0.00000 -0.01489 -0.01426 2.02218 A26 1.66613 0.00027 0.00000 0.05015 0.04878 1.71490 A27 1.69166 -0.00024 0.00000 -0.08310 -0.08713 1.60454 A28 1.71609 -0.00012 0.00000 -0.01889 -0.01427 1.70182 A29 2.08891 0.00013 0.00000 0.02013 0.02154 2.11045 A30 2.09803 0.00016 0.00000 -0.01071 -0.01201 2.08603 A31 2.02198 -0.00025 0.00000 0.01063 0.00962 2.03160 A32 2.06844 -0.00038 0.00000 -0.02136 -0.02125 2.04719 A33 2.10347 0.00033 0.00000 0.02132 0.02120 2.12468 A34 2.09920 0.00004 0.00000 -0.00255 -0.00300 2.09620 A35 2.05920 0.00023 0.00000 0.01316 0.01272 2.07193 A36 2.10952 -0.00016 0.00000 -0.00895 -0.00866 2.10086 A37 2.10192 -0.00008 0.00000 -0.00459 -0.00473 2.09719 A38 1.97704 0.00009 0.00000 0.01017 0.00894 1.98598 A39 1.92535 -0.00016 0.00000 -0.01321 -0.01292 1.91243 A40 1.87923 0.00001 0.00000 -0.00344 -0.00292 1.87631 A41 1.91885 0.00006 0.00000 -0.00380 -0.00457 1.91428 A42 1.90737 -0.00015 0.00000 -0.00966 -0.00808 1.89928 A43 1.85125 0.00016 0.00000 0.02072 0.02054 1.87178 A44 1.98788 -0.00001 0.00000 -0.01540 -0.01644 1.97144 A45 1.86957 0.00014 0.00000 0.01154 0.01131 1.88088 A46 1.90234 -0.00011 0.00000 0.00126 0.00327 1.90561 A47 1.91515 0.00043 0.00000 0.01925 0.01945 1.93460 A48 1.86254 0.00001 0.00000 0.00186 0.00054 1.86307 A49 3.90303 0.00042 0.00000 0.00385 0.00301 3.90604 A50 2.16305 -0.00029 0.00000 -0.01940 -0.01977 2.14329 D1 0.01926 -0.00015 0.00000 -0.06092 -0.05870 -0.03944 D2 -3.12310 -0.00013 0.00000 -0.08071 -0.07751 3.08258 D3 -0.00034 0.00014 0.00000 0.03537 0.03340 0.03306 D4 -3.13228 0.00009 0.00000 0.02754 0.02455 -3.10773 D5 0.11508 -0.00032 0.00000 -0.18976 -0.18977 -0.07469 D6 2.71417 -0.00005 0.00000 -0.10254 -0.10119 2.61298 D7 -1.65711 -0.00011 0.00000 -0.19502 -0.19176 -1.84887 D8 -2.56886 -0.00030 0.00000 -0.12785 -0.12919 -2.69805 D9 0.03023 -0.00003 0.00000 -0.04064 -0.04062 -0.01038 D10 1.94214 -0.00008 0.00000 -0.13312 -0.13118 1.81096 D11 1.89614 -0.00024 0.00000 -0.20876 -0.21111 1.68503 D12 -1.78795 0.00003 0.00000 -0.12154 -0.12254 -1.91049 D13 0.12395 -0.00003 0.00000 -0.21402 -0.21310 -0.08915 D14 -0.01964 -0.00007 0.00000 0.00519 0.00604 -0.01360 D15 3.10970 -0.00001 0.00000 0.01528 0.01729 3.12698 D16 -2.73196 -0.00001 0.00000 0.06354 0.06328 -2.66868 D17 0.39738 0.00005 0.00000 0.07363 0.07453 0.47191 D18 1.91001 0.00024 0.00000 0.07188 0.06544 1.97545 D19 -1.24383 0.00030 0.00000 0.08198 0.07669 -1.16714 D20 0.89313 0.00035 0.00000 0.19092 0.19417 1.08730 D21 -1.21502 0.00035 0.00000 0.18491 0.18793 -1.02709 D22 3.01607 0.00033 0.00000 0.19506 0.19748 -3.06964 D23 3.12440 0.00034 0.00000 0.17892 0.18008 -2.97870 D24 1.01625 0.00034 0.00000 0.17292 0.17384 1.19009 D25 -1.03584 0.00032 0.00000 0.18307 0.18338 -0.85246 D26 -1.04293 0.00040 0.00000 0.17223 0.17242 -0.87051 D27 3.13211 0.00040 0.00000 0.16622 0.16618 -2.98490 D28 1.08001 0.00038 0.00000 0.17637 0.17573 1.25574 D29 -0.03151 0.00011 0.00000 0.06372 0.06255 0.03104 D30 3.11105 0.00008 0.00000 0.08868 0.08634 -3.08580 D31 2.60832 0.00043 0.00000 0.13991 0.14065 2.74897 D32 -0.53230 0.00041 0.00000 0.16486 0.16444 -0.36786 D33 -2.00837 0.00060 0.00000 0.11995 0.12643 -1.88194 D34 1.13419 0.00057 0.00000 0.14491 0.15022 1.28441 D35 -1.11950 0.00060 0.00000 0.20927 0.20657 -0.91293 D36 0.98971 0.00074 0.00000 0.22456 0.22019 1.20990 D37 3.04039 0.00041 0.00000 0.21256 0.21067 -3.03212 D38 2.93755 0.00055 0.00000 0.20024 0.20001 3.13756 D39 -1.23643 0.00069 0.00000 0.21553 0.21363 -1.02280 D40 0.81426 0.00035 0.00000 0.20353 0.20411 1.01837 D41 0.84035 0.00060 0.00000 0.18347 0.18360 1.02395 D42 2.94956 0.00074 0.00000 0.19875 0.19722 -3.13641 D43 -1.28294 0.00040 0.00000 0.18675 0.18769 -1.09525 D44 -1.12726 0.00016 0.00000 -0.03546 -0.03031 -1.15757 D45 1.84851 0.00011 0.00000 -0.05340 -0.05033 1.79818 D46 0.58828 -0.00026 0.00000 0.00348 0.00423 0.59251 D47 -2.71914 -0.00031 0.00000 -0.01446 -0.01579 -2.73493 D48 -2.93630 -0.00015 0.00000 -0.03664 -0.03480 -2.97110 D49 0.03947 -0.00020 0.00000 -0.05458 -0.05482 -0.01535 D50 1.18495 0.00024 0.00000 0.01824 0.01456 1.19952 D51 -0.97441 0.00022 0.00000 0.02587 0.02392 -0.95049 D52 -2.98716 0.00010 0.00000 0.01012 0.00797 -2.97919 D53 -0.56829 -0.00011 0.00000 -0.00838 -0.00917 -0.57747 D54 -2.72766 -0.00013 0.00000 -0.00075 0.00019 -2.72747 D55 1.54278 -0.00024 0.00000 -0.01651 -0.01577 1.52701 D56 2.94458 -0.00014 0.00000 0.02680 0.02510 2.96968 D57 0.78521 -0.00017 0.00000 0.03444 0.03446 0.81967 D58 -1.22754 -0.00028 0.00000 0.01868 0.01851 -1.20903 D59 1.17599 -0.00015 0.00000 -0.05024 -0.05592 1.12007 D60 -1.79681 -0.00008 0.00000 -0.04733 -0.05108 -1.84790 D61 -0.58997 -0.00005 0.00000 0.01267 0.01226 -0.57771 D62 2.72041 0.00002 0.00000 0.01558 0.01709 2.73750 D63 2.97267 -0.00009 0.00000 -0.04396 -0.04573 2.92694 D64 -0.00013 -0.00002 0.00000 -0.04105 -0.04090 -0.04103 D65 -1.19283 -0.00043 0.00000 -0.02934 -0.02388 -1.21671 D66 2.98555 -0.00039 0.00000 -0.02942 -0.02556 2.95998 D67 0.55855 -0.00023 0.00000 -0.01591 -0.01564 0.54292 D68 -1.54625 -0.00019 0.00000 -0.01599 -0.01732 -1.56357 D69 -2.98638 -0.00011 0.00000 0.03319 0.03544 -2.95094 D70 1.19200 -0.00007 0.00000 0.03311 0.03376 1.22576 D71 0.00711 -0.00003 0.00000 -0.01815 -0.01818 -0.01108 D72 2.98067 -0.00011 0.00000 -0.02150 -0.02341 2.95727 D73 -2.96908 -0.00001 0.00000 -0.00260 -0.00092 -2.97000 D74 0.00449 -0.00009 0.00000 -0.00595 -0.00615 -0.00165 D75 0.00802 0.00000 0.00000 0.00933 0.00989 0.01791 D76 2.09437 0.00011 0.00000 0.01492 0.01587 2.11025 D77 -2.15503 0.00029 0.00000 0.02874 0.02965 -2.12538 D78 2.17094 -0.00009 0.00000 -0.00346 -0.00404 2.16690 D79 -2.02590 0.00001 0.00000 0.00213 0.00195 -2.02394 D80 0.00788 0.00020 0.00000 0.01594 0.01573 0.02361 D81 -2.08708 0.00005 0.00000 0.01381 0.01346 -2.07362 D82 -0.00073 0.00015 0.00000 0.01941 0.01945 0.01872 D83 2.03305 0.00034 0.00000 0.03322 0.03323 2.06627 Item Value Threshold Converged? Maximum Force 0.002805 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.620153 0.001800 NO RMS Displacement 0.129863 0.001200 NO Predicted change in Energy=-2.995699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.292114 3.565340 -1.894630 2 6 0 -1.034447 1.750943 -0.400334 3 6 0 0.170462 2.481024 -0.399393 4 1 0 -1.131325 0.675530 -0.210545 5 1 0 1.160698 2.095526 -0.147394 6 6 0 0.013423 3.604287 -1.358206 7 8 0 0.742907 4.491021 -1.773135 8 6 0 -1.948868 2.440835 -1.359625 9 8 0 -3.086861 2.236743 -1.751750 10 6 0 -2.030837 2.068357 1.440538 11 6 0 0.163216 3.648878 1.465187 12 6 0 -2.223314 3.438691 1.313570 13 6 0 -1.084363 4.249400 1.320119 14 1 0 -3.201339 3.863023 1.040466 15 1 0 -1.161731 5.314589 1.050605 16 6 0 -0.911175 1.546430 2.285378 17 6 0 0.328506 2.437093 2.283383 18 1 0 -0.634670 0.513258 1.946511 19 1 0 -1.294171 1.460336 3.338718 20 1 0 0.553541 2.764552 3.344876 21 1 0 1.219887 1.874473 1.925495 22 1 0 1.076028 4.237557 1.270144 23 1 0 -2.875077 1.377086 1.280133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364603 0.000000 3 C 2.355972 1.408837 0.000000 4 H 3.348582 1.096321 2.233858 0.000000 5 H 3.351041 2.236376 1.092099 2.696989 0.000000 6 C 1.411983 2.334616 1.485161 3.347416 2.249147 7 O 2.238964 3.542823 2.500990 4.529063 2.925060 8 C 1.407859 1.494106 2.327062 2.259439 3.355315 9 O 2.237566 2.504941 3.535349 2.938847 4.542649 10 C 3.729613 2.117158 2.898509 2.339907 3.564851 11 C 3.662422 2.918342 2.200134 3.650303 2.451181 12 C 3.343011 2.683163 3.095405 3.339226 3.923015 13 C 3.293282 3.033931 2.767392 3.888147 3.439923 14 H 3.514049 3.351448 3.918182 4.001262 4.854114 15 H 3.428014 3.849805 3.450554 4.807525 4.146233 16 C 4.657637 2.696307 3.041611 2.652652 3.242306 17 C 4.621162 3.087196 2.687785 3.384359 2.591889 18 H 4.949929 2.683164 3.166007 2.219434 3.179836 19 H 5.640831 3.759311 4.142514 3.638640 4.310780 20 H 5.612497 4.192339 3.774478 4.454639 3.607241 21 H 4.874683 3.241414 2.621889 3.395339 2.085483 22 H 4.009460 3.664403 2.587047 4.444422 2.569996 23 H 4.168135 2.520250 3.648943 2.398952 4.340676 6 7 8 9 10 6 C 0.000000 7 O 1.220905 0.000000 8 C 2.281274 3.408798 0.000000 9 O 3.411278 4.444024 1.220838 0.000000 10 C 3.790917 4.887807 2.826017 3.366637 0.000000 11 C 2.827715 3.395876 3.728247 4.786001 2.704168 12 C 3.488382 4.408358 2.866533 3.403906 1.389599 13 C 2.965591 3.600767 3.346536 4.182961 2.380602 14 H 4.019362 4.885470 3.058062 3.233320 2.179669 15 H 3.179386 3.504201 3.832396 4.586115 3.383108 16 C 4.285483 5.279975 3.893946 4.637730 1.496598 17 C 3.837028 4.565707 4.296272 5.290290 2.532361 18 H 4.571175 5.617480 4.046381 4.760333 2.150261 19 H 5.326107 6.282180 4.844010 5.452468 2.124959 20 H 4.807896 5.404683 5.338462 6.285436 3.284844 21 H 3.902628 4.555623 4.599325 5.674632 3.292413 22 H 2.904890 3.071932 4.392481 5.519488 3.793030 23 H 4.501632 5.666467 2.992950 3.158509 1.102871 11 12 13 14 15 11 C 0.000000 12 C 2.400561 0.000000 13 C 1.392166 1.398035 0.000000 14 H 3.398011 1.100535 2.170042 0.000000 15 H 2.168400 2.171429 1.101477 2.503428 0.000000 16 C 2.499464 2.499354 2.875373 3.487300 3.973219 17 C 1.471457 2.907838 2.491693 4.004738 3.467064 18 H 3.271147 3.388592 3.814885 4.316205 4.912557 19 H 3.228593 2.979668 3.449296 3.833035 4.484225 20 H 2.113674 3.505936 2.997857 4.540492 3.835170 21 H 2.115880 3.831040 3.363975 4.927966 4.274569 22 H 1.103545 3.394957 2.161002 4.299872 2.493143 23 H 3.798224 2.162436 3.385032 2.518684 4.300252 16 17 18 19 20 16 C 0.000000 17 C 1.526465 0.000000 18 H 1.121931 2.177689 0.000000 19 H 1.124109 2.168148 1.808352 0.000000 20 H 2.179851 1.133419 2.904409 2.261649 0.000000 21 H 2.185991 1.113187 2.300593 2.913622 1.803026 22 H 3.495976 2.197069 4.153837 4.196403 2.597547 23 H 2.212714 3.520378 2.491922 2.596914 4.235993 21 22 23 21 H 0.000000 22 H 2.456491 0.000000 23 H 4.175238 4.877871 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 2.137652 0.012072 0.242088 2 6 0 0.261950 0.679084 -1.033916 3 6 0 0.285704 -0.729373 -1.011369 4 1 0 -0.147330 1.299477 -1.839846 5 1 0 -0.154747 -1.396189 -1.755707 6 6 0 1.479316 -1.144014 -0.230941 7 8 0 1.994044 -2.214221 0.052470 8 6 0 1.446132 1.136967 -0.246255 9 8 0 1.909477 2.228987 0.042275 10 6 0 -1.339937 1.358010 0.172473 11 6 0 -1.263738 -1.332852 0.429337 12 6 0 -0.894138 0.839318 1.382104 13 6 0 -0.850672 -0.552561 1.505742 14 1 0 -0.426078 1.476379 2.147773 15 1 0 -0.346753 -1.016029 2.368594 16 6 0 -2.399429 0.639854 -0.603113 17 6 0 -2.341465 -0.879142 -0.463881 18 1 0 -2.329204 0.922927 -1.686472 19 1 0 -3.395925 1.000616 -0.228320 20 1 0 -3.323498 -1.251850 -0.038043 21 1 0 -2.218692 -1.363678 -1.458536 22 1 0 -1.048228 -2.415148 0.427935 23 1 0 -1.241270 2.437044 -0.033134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511926 0.8620933 0.6546096 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 468.9249506058 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) = -0.500551683306E-01 A.U. after 16 cycles Convg = 0.3730D-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 0.000605217 -0.000809446 -0.000584561 2 6 0.001165751 -0.001301369 -0.003866788 3 6 -0.001851324 0.001706137 0.001254207 4 1 0.000347640 0.000953652 -0.002040936 5 1 -0.000069570 0.000432983 -0.000552955 6 6 -0.001131133 -0.000683197 -0.000592624 7 8 -0.001452292 -0.000219760 0.000800730 8 6 -0.000289632 -0.000266657 0.001233348 9 8 0.001092198 0.000469481 -0.000215669 10 6 0.000506583 -0.006457927 0.004187386 11 6 -0.000654375 0.012714384 -0.009119480 12 6 0.003350006 0.005212372 -0.001226243 13 6 0.001140808 0.002730678 -0.001071457 14 1 -0.000321479 -0.000918089 0.000596358 15 1 -0.000153498 -0.000288457 0.000335661 16 6 -0.000117273 0.000884083 -0.000745600 17 6 -0.005172158 -0.005708103 0.011945857 18 1 -0.000042712 -0.000399351 0.001011139 19 1 -0.000345563 -0.000713836 0.000396592 20 1 -0.000938418 -0.001931194 -0.003273274 21 1 0.004683071 -0.005652592 0.001051082 22 1 -0.000092834 0.000298387 0.000081443 23 1 -0.000259014 -0.000052182 0.000395785 ------------------------------------------------------------------- Cartesian Forces: Max 0.012714384 RMS 0.003123249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015986851 RMS 0.001775073 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 20 21 30 31 32 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 --- -0.06617 0.00126 0.00400 0.00576 0.00908 Eigenvalues --- 0.01081 0.01259 0.01592 0.01941 0.02039 Eigenvalues --- 0.02224 0.02547 0.02788 0.02854 0.03153 Eigenvalues --- 0.03315 0.03345 0.03470 0.03800 0.03850 Eigenvalues --- 0.04074 0.04296 0.04729 0.05073 0.05555 Eigenvalues --- 0.05918 0.06657 0.07363 0.07839 0.08576 Eigenvalues --- 0.09017 0.09699 0.10263 0.10875 0.11892 Eigenvalues --- 0.12543 0.13737 0.15395 0.16730 0.21895 Eigenvalues --- 0.25965 0.27770 0.28755 0.29382 0.30317 Eigenvalues --- 0.31246 0.32313 0.33247 0.33683 0.35438 Eigenvalues --- 0.35774 0.36275 0.36729 0.37491 0.39863 Eigenvalues --- 0.42081 0.47861 0.49687 0.51344 0.51757 Eigenvalues --- 0.81714 1.10799 1.11584 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D62 1 0.59563 0.55542 -0.16447 -0.13887 0.13341 D61 D6 D68 D67 D17 1 0.13121 0.13017 -0.12928 -0.12392 -0.10806 RFO step: Lambda0=3.122852724D-06 Lambda=-2.66748952D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04104229 RMS(Int)= 0.00064459 Iteration 2 RMS(Cart)= 0.00088800 RMS(Int)= 0.00022530 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00022530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66826 -0.00097 0.00000 -0.00467 -0.00466 2.66360 R2 2.66047 -0.00083 0.00000 0.00110 0.00110 2.66157 R3 2.66232 -0.00032 0.00000 -0.00073 -0.00057 2.66175 R4 2.07175 -0.00132 0.00000 -0.00562 -0.00562 2.06613 R5 2.82345 -0.00092 0.00000 -0.00726 -0.00727 2.81618 R6 4.00085 0.00368 0.00000 0.06223 0.06259 4.06344 R7 2.06377 -0.00034 0.00000 0.00071 0.00071 2.06447 R8 2.80655 -0.00044 0.00000 0.00444 0.00445 2.81099 R9 4.15765 0.00062 0.00000 -0.04595 -0.04623 4.11143 R10 2.30718 -0.00130 0.00000 -0.00062 -0.00062 2.30655 R11 2.30705 -0.00103 0.00000 -0.00058 -0.00058 2.30647 R12 2.62596 0.00532 0.00000 0.00791 0.00784 2.63381 R13 2.82816 -0.00074 0.00000 -0.01080 -0.01070 2.81746 R14 2.08412 0.00017 0.00000 -0.00040 -0.00040 2.08373 R15 2.63081 -0.00143 0.00000 0.00106 0.00081 2.63163 R16 2.78065 0.01599 0.00000 0.03796 0.03800 2.81866 R17 2.08540 0.00007 0.00000 -0.00253 -0.00253 2.08287 R18 2.64190 -0.00026 0.00000 -0.00040 -0.00073 2.64118 R19 2.07971 -0.00022 0.00000 0.00001 0.00001 2.07972 R20 2.08149 -0.00035 0.00000 -0.00145 -0.00145 2.08004 R21 2.88460 -0.00132 0.00000 -0.00724 -0.00707 2.87753 R22 2.12014 0.00005 0.00000 0.00116 0.00116 2.12130 R23 2.12426 0.00054 0.00000 0.00383 0.00383 2.12809 R24 2.14185 -0.00381 0.00000 -0.01521 -0.01521 2.12664 R25 2.10362 0.00627 0.00000 0.01902 0.01902 2.12264 A1 1.88492 -0.00013 0.00000 -0.00073 -0.00073 1.88419 A2 2.19419 0.00046 0.00000 0.00781 0.00769 2.20187 A3 1.85936 0.00000 0.00000 0.00602 0.00603 1.86539 A4 1.90099 -0.00145 0.00000 -0.02199 -0.02230 1.87869 A5 2.10598 -0.00049 0.00000 -0.00632 -0.00632 2.09966 A6 1.52573 0.00062 0.00000 0.02153 0.02182 1.54755 A7 1.77318 0.00084 0.00000 -0.01788 -0.01790 1.75528 A8 2.20522 -0.00060 0.00000 -0.00493 -0.00502 2.20019 A9 1.87662 -0.00036 0.00000 -0.00699 -0.00704 1.86958 A10 1.84712 0.00201 0.00000 0.02950 0.02882 1.87594 A11 2.10810 0.00066 0.00000 0.00174 0.00165 2.10974 A12 1.56560 -0.00025 0.00000 -0.01666 -0.01639 1.54921 A13 1.71663 -0.00108 0.00000 0.01249 0.01282 1.72945 A14 1.89882 0.00027 0.00000 0.00333 0.00332 1.90214 A15 2.03015 -0.00077 0.00000 -0.00271 -0.00272 2.02743 A16 2.35398 0.00050 0.00000 -0.00048 -0.00048 2.35350 A17 1.90424 0.00023 0.00000 -0.00113 -0.00117 1.90307 A18 2.03343 -0.00077 0.00000 -0.00486 -0.00487 2.02856 A19 2.34552 0.00054 0.00000 0.00599 0.00598 2.35150 A20 1.70478 -0.00315 0.00000 -0.01852 -0.01841 1.68637 A21 1.65737 0.00381 0.00000 0.01108 0.01071 1.66808 A22 1.71108 0.00016 0.00000 0.00319 0.00336 1.71444 A23 2.09337 -0.00005 0.00000 -0.00292 -0.00283 2.09055 A24 2.09299 0.00076 0.00000 0.00074 0.00052 2.09351 A25 2.02218 -0.00099 0.00000 0.00424 0.00435 2.02653 A26 1.71490 -0.00095 0.00000 -0.02248 -0.02237 1.69253 A27 1.60454 0.00092 0.00000 0.04177 0.04112 1.64566 A28 1.70182 0.00053 0.00000 0.00846 0.00893 1.71075 A29 2.11045 -0.00115 0.00000 -0.01863 -0.01835 2.09211 A30 2.08603 -0.00049 0.00000 0.00759 0.00736 2.09338 A31 2.03160 0.00149 0.00000 0.00154 0.00114 2.03274 A32 2.04719 0.00241 0.00000 0.01590 0.01595 2.06314 A33 2.12468 -0.00209 0.00000 -0.02079 -0.02083 2.10384 A34 2.09620 -0.00027 0.00000 0.00629 0.00623 2.10243 A35 2.07193 -0.00150 0.00000 -0.00837 -0.00850 2.06343 A36 2.10086 0.00085 0.00000 0.00705 0.00711 2.10797 A37 2.09719 0.00066 0.00000 0.00110 0.00114 2.09833 A38 1.98598 0.00025 0.00000 -0.00200 -0.00236 1.98363 A39 1.91243 0.00053 0.00000 0.00749 0.00753 1.91997 A40 1.87631 -0.00048 0.00000 -0.00304 -0.00287 1.87343 A41 1.91428 -0.00035 0.00000 0.00477 0.00478 1.91907 A42 1.89928 0.00043 0.00000 0.00336 0.00354 1.90282 A43 1.87178 -0.00043 0.00000 -0.01149 -0.01153 1.86025 A44 1.97144 -0.00059 0.00000 0.00935 0.00910 1.98054 A45 1.88088 0.00019 0.00000 -0.00151 -0.00157 1.87930 A46 1.90561 0.00028 0.00000 -0.00246 -0.00216 1.90346 A47 1.93460 -0.00185 0.00000 -0.01575 -0.01571 1.91889 A48 1.86307 -0.00086 0.00000 -0.00647 -0.00683 1.85624 A49 3.90604 -0.00245 0.00000 -0.00640 -0.00661 3.89943 A50 2.14329 0.00191 0.00000 0.01624 0.01620 2.15949 D1 -0.03944 0.00006 0.00000 0.01164 0.01176 -0.02768 D2 3.08258 0.00002 0.00000 0.01756 0.01773 3.10031 D3 0.03306 -0.00035 0.00000 -0.01152 -0.01157 0.02149 D4 -3.10773 -0.00014 0.00000 -0.00262 -0.00277 -3.11050 D5 -0.07469 -0.00020 0.00000 0.03551 0.03546 -0.03923 D6 2.61298 -0.00069 0.00000 0.01271 0.01289 2.62586 D7 -1.84887 -0.00123 0.00000 0.03575 0.03609 -1.81278 D8 -2.69805 0.00003 0.00000 0.02320 0.02304 -2.67501 D9 -0.01038 -0.00047 0.00000 0.00040 0.00046 -0.00992 D10 1.81096 -0.00101 0.00000 0.02344 0.02366 1.83462 D11 1.68503 -0.00031 0.00000 0.05029 0.05013 1.73515 D12 -1.91049 -0.00080 0.00000 0.02749 0.02755 -1.88294 D13 -0.08915 -0.00134 0.00000 0.05053 0.05075 -0.03840 D14 -0.01360 0.00052 0.00000 0.00686 0.00685 -0.00675 D15 3.12698 0.00026 0.00000 -0.00428 -0.00427 3.12272 D16 -2.66868 0.00040 0.00000 -0.00951 -0.00943 -2.67811 D17 0.47191 0.00014 0.00000 -0.02065 -0.02055 0.45136 D18 1.97545 -0.00072 0.00000 -0.02267 -0.02293 1.95252 D19 -1.16714 -0.00099 0.00000 -0.03381 -0.03405 -1.20119 D20 1.08730 -0.00053 0.00000 -0.04977 -0.04923 1.03807 D21 -1.02709 -0.00070 0.00000 -0.04572 -0.04513 -1.07222 D22 -3.06964 -0.00049 0.00000 -0.05284 -0.05242 -3.12206 D23 -2.97870 -0.00008 0.00000 -0.03729 -0.03715 -3.01585 D24 1.19009 -0.00025 0.00000 -0.03324 -0.03304 1.15704 D25 -0.85246 -0.00004 0.00000 -0.04036 -0.04033 -0.89280 D26 -0.87051 -0.00039 0.00000 -0.04044 -0.04045 -0.91096 D27 -2.98490 -0.00056 0.00000 -0.03639 -0.03635 -3.02125 D28 1.25574 -0.00035 0.00000 -0.04351 -0.04364 1.21210 D29 0.03104 0.00027 0.00000 -0.00741 -0.00753 0.02351 D30 -3.08580 0.00034 0.00000 -0.01488 -0.01507 -3.10087 D31 2.74897 -0.00056 0.00000 -0.03059 -0.03061 2.71837 D32 -0.36786 -0.00049 0.00000 -0.03806 -0.03815 -0.40601 D33 -1.88194 -0.00139 0.00000 -0.04230 -0.04182 -1.92376 D34 1.28441 -0.00132 0.00000 -0.04977 -0.04936 1.23506 D35 -0.91293 -0.00105 0.00000 -0.05581 -0.05621 -0.96913 D36 1.20990 -0.00216 0.00000 -0.06970 -0.07036 1.13954 D37 -3.03212 -0.00044 0.00000 -0.06036 -0.06057 -3.09269 D38 3.13756 -0.00076 0.00000 -0.05098 -0.05101 3.08655 D39 -1.02280 -0.00187 0.00000 -0.06487 -0.06517 -1.08796 D40 1.01837 -0.00015 0.00000 -0.05553 -0.05538 0.96299 D41 1.02395 -0.00129 0.00000 -0.05097 -0.05087 0.97308 D42 -3.13641 -0.00240 0.00000 -0.06486 -0.06502 3.08175 D43 -1.09525 -0.00069 0.00000 -0.05552 -0.05523 -1.15048 D44 -1.15757 -0.00114 0.00000 -0.00198 -0.00159 -1.15916 D45 1.79818 -0.00081 0.00000 0.00735 0.00755 1.80573 D46 0.59251 0.00142 0.00000 -0.00091 -0.00081 0.59170 D47 -2.73493 0.00175 0.00000 0.00842 0.00833 -2.72660 D48 -2.97110 0.00043 0.00000 0.00562 0.00576 -2.96533 D49 -0.01535 0.00077 0.00000 0.01495 0.01491 -0.00045 D50 1.19952 -0.00138 0.00000 -0.00085 -0.00109 1.19843 D51 -0.95049 -0.00151 0.00000 -0.01134 -0.01141 -0.96189 D52 -2.97919 -0.00101 0.00000 0.00000 -0.00010 -2.97929 D53 -0.57747 0.00001 0.00000 0.01476 0.01461 -0.56285 D54 -2.72747 -0.00011 0.00000 0.00427 0.00429 -2.72318 D55 1.52701 0.00038 0.00000 0.01562 0.01559 1.54261 D56 2.96968 0.00056 0.00000 0.00922 0.00909 2.97877 D57 0.81967 0.00044 0.00000 -0.00128 -0.00123 0.81844 D58 -1.20903 0.00093 0.00000 0.01007 0.01008 -1.19895 D59 1.12007 0.00037 0.00000 0.01950 0.01896 1.13903 D60 -1.84790 0.00028 0.00000 0.02084 0.02046 -1.82743 D61 -0.57771 0.00012 0.00000 -0.01194 -0.01186 -0.58958 D62 2.73750 0.00003 0.00000 -0.01060 -0.01035 2.72715 D63 2.92694 0.00027 0.00000 0.01780 0.01769 2.94463 D64 -0.04103 0.00018 0.00000 0.01915 0.01920 -0.02183 D65 -1.21671 0.00154 0.00000 0.02754 0.02836 -1.18835 D66 2.95998 0.00142 0.00000 0.02581 0.02645 2.98643 D67 0.54292 0.00082 0.00000 0.02409 0.02408 0.56700 D68 -1.56357 0.00070 0.00000 0.02237 0.02217 -1.54141 D69 -2.95094 0.00030 0.00000 -0.00339 -0.00305 -2.95399 D70 1.22576 0.00019 0.00000 -0.00511 -0.00497 1.22079 D71 -0.01108 0.00037 0.00000 0.00786 0.00797 -0.00311 D72 2.95727 0.00049 0.00000 0.00713 0.00709 2.96435 D73 -2.97000 0.00025 0.00000 0.00175 0.00186 -2.96814 D74 -0.00165 0.00037 0.00000 0.00102 0.00098 -0.00068 D75 0.01791 0.00024 0.00000 -0.02104 -0.02090 -0.00299 D76 2.11025 0.00029 0.00000 -0.01861 -0.01850 2.09175 D77 -2.12538 -0.00167 0.00000 -0.03728 -0.03710 -2.16248 D78 2.16690 0.00084 0.00000 -0.00905 -0.00908 2.15782 D79 -2.02394 0.00089 0.00000 -0.00663 -0.00668 -2.03062 D80 0.02361 -0.00107 0.00000 -0.02529 -0.02528 -0.00167 D81 -2.07362 0.00038 0.00000 -0.01825 -0.01822 -2.09184 D82 0.01872 0.00043 0.00000 -0.01582 -0.01582 0.00290 D83 2.06627 -0.00153 0.00000 -0.03449 -0.03442 2.03186 Item Value Threshold Converged? Maximum Force 0.015987 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.185417 0.001800 NO RMS Displacement 0.040867 0.001200 NO Predicted change in Energy=-1.456466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.341074 3.556156 -1.897876 2 6 0 -1.012255 1.743001 -0.421993 3 6 0 0.165809 2.515031 -0.411625 4 1 0 -1.080321 0.667451 -0.237691 5 1 0 1.170710 2.151861 -0.184078 6 6 0 -0.041969 3.643653 -1.358059 7 8 0 0.644789 4.570990 -1.755822 8 6 0 -1.955157 2.405060 -1.367234 9 8 0 -3.083933 2.164253 -1.764182 10 6 0 -2.026192 2.076232 1.444714 11 6 0 0.198295 3.632933 1.454599 12 6 0 -2.184356 3.453198 1.298135 13 6 0 -1.038762 4.253844 1.301350 14 1 0 -3.160700 3.877387 1.018840 15 1 0 -1.104853 5.316801 1.023282 16 6 0 -0.928978 1.544057 2.302499 17 6 0 0.318366 2.417417 2.310683 18 1 0 -0.664077 0.500775 1.983915 19 1 0 -1.330405 1.467541 3.351874 20 1 0 0.520502 2.759602 3.363541 21 1 0 1.211635 1.812605 1.997675 22 1 0 1.125292 4.202071 1.276787 23 1 0 -2.883990 1.403051 1.280781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360908 0.000000 3 C 2.358725 1.408536 0.000000 4 H 3.341979 1.093347 2.235318 0.000000 5 H 3.349359 2.233631 1.092472 2.696941 0.000000 6 C 1.409515 2.330269 1.487514 3.345322 2.252613 7 O 2.234663 3.538702 2.502649 4.529717 2.932431 8 C 1.408440 1.490258 2.328902 2.249553 3.351867 9 O 2.234464 2.504152 3.537412 2.930026 4.538598 10 C 3.719203 2.150280 2.905754 2.389523 3.588714 11 C 3.689802 2.925555 2.175672 3.645928 2.413385 12 C 3.306995 2.693963 3.053967 3.367201 3.891903 13 C 3.288344 3.045479 2.721901 3.902894 3.392137 14 H 3.452747 3.353717 3.868838 4.026231 4.815139 15 H 3.418894 3.856091 3.394621 4.817376 4.080778 16 C 4.675631 2.733015 3.083475 2.691451 3.310768 17 C 4.665023 3.113343 2.728326 3.393069 2.649687 18 H 4.986179 2.729971 3.237985 2.266401 3.285228 19 H 5.649983 3.797258 4.183278 3.686145 4.384841 20 H 5.637595 4.208691 3.799671 4.461906 3.657557 21 H 4.973089 3.287144 2.718801 3.400191 2.208352 22 H 4.071689 3.674504 2.572439 4.433047 2.517846 23 H 4.137670 2.553115 3.660876 2.469835 4.375742 6 7 8 9 10 6 C 0.000000 7 O 1.220576 0.000000 8 C 2.279142 3.406167 0.000000 9 O 3.406921 4.437997 1.220529 0.000000 10 C 3.774849 4.858125 2.832000 3.379878 0.000000 11 C 2.822921 3.374331 3.756031 4.826033 2.715098 12 C 3.417816 4.310473 2.873207 3.442152 1.393750 13 C 2.904890 3.504458 3.373295 4.236342 2.395321 14 H 3.928201 4.760418 3.051955 3.268935 2.170861 15 H 3.098376 3.367626 3.862101 4.650298 3.395255 16 C 4.312166 5.301796 3.906573 4.643961 1.490934 17 C 3.884992 4.613121 4.323903 5.314533 2.522551 18 H 4.629632 5.680265 4.064897 4.761417 2.151316 19 H 5.345933 6.294549 4.851725 5.452916 2.119406 20 H 4.836469 5.431800 5.351151 6.296025 3.261064 21 H 4.023084 4.692413 4.658561 5.720763 3.295267 22 H 2.935428 3.092523 4.439511 5.578330 3.805159 23 H 4.478935 5.631081 2.979720 3.145029 1.102662 11 12 13 14 15 11 C 0.000000 12 C 2.394538 0.000000 13 C 1.392597 1.397651 0.000000 14 H 3.395952 1.100540 2.173511 0.000000 15 H 2.172473 2.171148 1.100712 2.509669 0.000000 16 C 2.520533 2.495905 2.890899 3.474592 3.987596 17 C 1.491568 2.891663 2.496600 3.988016 3.476978 18 H 3.291547 3.390922 3.832990 4.308829 4.930639 19 H 3.259678 2.981595 3.471770 3.821045 4.504443 20 H 2.123814 3.473217 2.986084 4.505365 3.828558 21 H 2.152994 3.835838 3.392463 4.933432 4.312186 22 H 1.102205 3.393381 2.164812 4.306005 2.506079 23 H 3.808289 2.166308 3.395925 2.503502 4.306863 16 17 18 19 20 16 C 0.000000 17 C 1.522726 0.000000 18 H 1.122545 2.178415 0.000000 19 H 1.126137 2.169053 1.802760 0.000000 20 H 2.168952 1.125371 2.899810 2.257302 0.000000 21 H 2.178821 1.123255 2.288969 2.900843 1.800016 22 H 3.512427 2.214736 4.171506 4.220673 2.607879 23 H 2.210398 3.513505 2.497301 2.589828 4.215291 21 22 23 21 H 0.000000 22 H 2.497335 0.000000 23 H 4.178015 4.889669 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 2.144410 -0.002380 0.232449 2 6 0 0.278861 0.700411 -1.032343 3 6 0 0.277410 -0.708102 -1.024471 4 1 0 -0.124054 1.341520 -1.821043 5 1 0 -0.157496 -1.355034 -1.789868 6 6 0 1.465889 -1.142825 -0.242660 7 8 0 1.959201 -2.221481 0.045348 8 6 0 1.464145 1.136316 -0.241168 9 8 0 1.948170 2.216489 0.056553 10 6 0 -1.315892 1.360877 0.249940 11 6 0 -1.287748 -1.352498 0.342491 12 6 0 -0.853266 0.745520 1.411770 13 6 0 -0.837185 -0.651270 1.458106 14 1 0 -0.358928 1.335560 2.198327 15 1 0 -0.328223 -1.172484 2.283249 16 6 0 -2.409260 0.725274 -0.539643 17 6 0 -2.395930 -0.796472 -0.486693 18 1 0 -2.364097 1.071891 -1.606378 19 1 0 -3.385955 1.098583 -0.121442 20 1 0 -3.366564 -1.157380 -0.046153 21 1 0 -2.345783 -1.215648 -1.527595 22 1 0 -1.117471 -2.439053 0.269963 23 1 0 -1.187824 2.447627 0.114159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577535 0.8584713 0.6512927 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 468.6648569394 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) = -0.514183443410E-01 A.U. after 15 cycles Convg = 0.6002D-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 0.000087149 -0.000267413 -0.000459816 2 6 0.000259986 -0.000245485 -0.000130312 3 6 -0.000240453 0.000035642 0.000665098 4 1 0.000171182 0.000059265 0.000288024 5 1 0.000150839 0.000271814 -0.000260425 6 6 -0.000010264 -0.000012370 -0.000193045 7 8 -0.000040332 0.000310107 0.000339256 8 6 -0.000166488 0.000080177 -0.000132158 9 8 -0.000119419 -0.000006304 0.000093061 10 6 -0.000302358 0.000500925 0.000929623 11 6 -0.000126189 -0.000894534 0.000684762 12 6 0.000287079 -0.000176498 -0.000418495 13 6 -0.000234551 -0.000398480 -0.000568172 14 1 -0.000001894 0.000366997 0.000222790 15 1 0.000066112 0.000008782 0.000179302 16 6 -0.000148335 -0.000286740 -0.000298931 17 6 0.000392181 0.000248755 -0.001210455 18 1 -0.000001936 0.000113573 0.000045138 19 1 0.000075813 -0.000221187 -0.000004411 20 1 0.000030250 0.000436610 0.000207896 21 1 -0.000351290 0.000253743 0.000171806 22 1 0.000103365 -0.000282407 0.000094091 23 1 0.000119556 0.000105030 -0.000244626 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210455 RMS 0.000333198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001138179 RMS 0.000159690 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 21 30 31 32 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 --- -0.06765 0.00033 0.00340 0.00792 0.00962 Eigenvalues --- 0.01147 0.01338 0.01599 0.01944 0.02052 Eigenvalues --- 0.02269 0.02586 0.02805 0.02843 0.03165 Eigenvalues --- 0.03304 0.03365 0.03472 0.03814 0.03859 Eigenvalues --- 0.04081 0.04331 0.04766 0.05106 0.05567 Eigenvalues --- 0.05959 0.06652 0.07471 0.07834 0.08604 Eigenvalues --- 0.09032 0.09721 0.10284 0.10885 0.11906 Eigenvalues --- 0.12553 0.13756 0.15406 0.16802 0.21911 Eigenvalues --- 0.25967 0.27922 0.28769 0.29493 0.30351 Eigenvalues --- 0.31256 0.32321 0.33252 0.33693 0.35439 Eigenvalues --- 0.35783 0.36296 0.36765 0.37582 0.39873 Eigenvalues --- 0.42209 0.47982 0.49951 0.51391 0.51884 Eigenvalues --- 0.81951 1.10799 1.11591 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 0.59665 0.55104 -0.16312 -0.14036 0.13502 D68 D62 D61 D67 D47 1 -0.13088 0.13079 0.12876 -0.12348 -0.10699 RFO step: Lambda0=2.424052201D-08 Lambda=-3.81607405D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07132511 RMS(Int)= 0.00189509 Iteration 2 RMS(Cart)= 0.00276854 RMS(Int)= 0.00061889 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00061888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66360 0.00015 0.00000 -0.00129 -0.00115 2.66244 R2 2.66157 0.00004 0.00000 0.00224 0.00241 2.66397 R3 2.66175 -0.00007 0.00000 0.00152 0.00084 2.66259 R4 2.06613 -0.00002 0.00000 -0.00202 -0.00202 2.06411 R5 2.81618 0.00024 0.00000 -0.00324 -0.00327 2.81291 R6 4.06344 0.00016 0.00000 0.04402 0.04378 4.10722 R7 2.06447 -0.00001 0.00000 0.00181 0.00181 2.06628 R8 2.81099 0.00019 0.00000 0.00805 0.00797 2.81897 R9 4.11143 -0.00044 0.00000 -0.04957 -0.04963 4.06179 R10 2.30655 0.00010 0.00000 -0.00015 -0.00015 2.30640 R11 2.30647 0.00008 0.00000 0.00021 0.00021 2.30668 R12 2.63381 -0.00007 0.00000 -0.00221 -0.00204 2.63176 R13 2.81746 -0.00006 0.00000 -0.00536 -0.00522 2.81224 R14 2.08373 -0.00012 0.00000 -0.00130 -0.00130 2.08243 R15 2.63163 -0.00013 0.00000 0.00254 0.00266 2.63428 R16 2.81866 -0.00114 0.00000 -0.00672 -0.00671 2.81195 R17 2.08287 -0.00007 0.00000 0.00086 0.00086 2.08372 R18 2.64118 -0.00042 0.00000 -0.00071 -0.00042 2.64076 R19 2.07972 0.00009 0.00000 0.00095 0.00095 2.08067 R20 2.08004 -0.00004 0.00000 -0.00045 -0.00045 2.07959 R21 2.87753 0.00013 0.00000 0.00298 0.00318 2.88071 R22 2.12130 -0.00012 0.00000 -0.00152 -0.00152 2.11978 R23 2.12809 -0.00002 0.00000 0.00031 0.00031 2.12840 R24 2.12664 0.00033 0.00000 0.00464 0.00464 2.13128 R25 2.12264 -0.00046 0.00000 -0.00546 -0.00546 2.11718 A1 1.88419 -0.00003 0.00000 0.00062 0.00055 1.88475 A2 2.20187 -0.00003 0.00000 -0.00202 -0.00204 2.19984 A3 1.86539 0.00004 0.00000 0.00466 0.00475 1.87014 A4 1.87869 -0.00009 0.00000 0.00343 0.00057 1.87926 A5 2.09966 0.00001 0.00000 0.01364 0.01318 2.11285 A6 1.54755 0.00003 0.00000 -0.00134 -0.00016 1.54739 A7 1.75528 0.00002 0.00000 -0.03594 -0.03448 1.72080 A8 2.20019 0.00017 0.00000 0.00945 0.00930 2.20949 A9 1.86958 -0.00003 0.00000 -0.00495 -0.00493 1.86465 A10 1.87594 -0.00001 0.00000 -0.00195 -0.00480 1.87114 A11 2.10974 -0.00011 0.00000 -0.01918 -0.01937 2.09038 A12 1.54921 -0.00015 0.00000 -0.01654 -0.01507 1.53414 A13 1.72945 0.00010 0.00000 0.05283 0.05416 1.78361 A14 1.90214 0.00003 0.00000 0.00125 0.00096 1.90310 A15 2.02743 0.00007 0.00000 0.00237 0.00252 2.02996 A16 2.35350 -0.00009 0.00000 -0.00359 -0.00345 2.35005 A17 1.90307 -0.00001 0.00000 -0.00093 -0.00116 1.90191 A18 2.02856 0.00008 0.00000 0.00062 0.00074 2.02930 A19 2.35150 -0.00007 0.00000 0.00033 0.00044 2.35194 A20 1.68637 0.00006 0.00000 0.01184 0.01129 1.69766 A21 1.66808 -0.00021 0.00000 -0.02120 -0.02186 1.64622 A22 1.71444 -0.00002 0.00000 -0.01064 -0.00963 1.70481 A23 2.09055 0.00008 0.00000 0.00221 0.00223 2.09277 A24 2.09351 0.00000 0.00000 -0.00012 -0.00015 2.09337 A25 2.02653 0.00000 0.00000 0.00569 0.00559 2.03211 A26 1.69253 0.00001 0.00000 -0.01118 -0.01188 1.68065 A27 1.64566 0.00005 0.00000 0.01938 0.01866 1.66432 A28 1.71075 -0.00010 0.00000 -0.00354 -0.00248 1.70827 A29 2.09211 0.00014 0.00000 0.00765 0.00765 2.09976 A30 2.09338 0.00005 0.00000 0.00025 0.00024 2.09362 A31 2.03274 -0.00016 0.00000 -0.00946 -0.00931 2.02342 A32 2.06314 -0.00019 0.00000 -0.00275 -0.00299 2.06016 A33 2.10384 0.00044 0.00000 0.01725 0.01738 2.12122 A34 2.10243 -0.00023 0.00000 -0.01291 -0.01291 2.08952 A35 2.06343 0.00018 0.00000 -0.00082 -0.00112 2.06231 A36 2.10797 -0.00015 0.00000 -0.00518 -0.00503 2.10294 A37 2.09833 0.00000 0.00000 0.00626 0.00634 2.10467 A38 1.98363 -0.00017 0.00000 -0.00549 -0.00618 1.97744 A39 1.91997 0.00013 0.00000 0.00783 0.00812 1.92808 A40 1.87343 0.00005 0.00000 0.00128 0.00142 1.87486 A41 1.91907 0.00003 0.00000 -0.00130 -0.00142 1.91765 A42 1.90282 0.00005 0.00000 0.00396 0.00451 1.90733 A43 1.86025 -0.00009 0.00000 -0.00636 -0.00647 1.85379 A44 1.98054 0.00009 0.00000 0.00285 0.00233 1.98287 A45 1.87930 -0.00021 0.00000 -0.00695 -0.00681 1.87249 A46 1.90346 0.00007 0.00000 0.00365 0.00409 1.90755 A47 1.91889 -0.00001 0.00000 -0.00093 -0.00074 1.91815 A48 1.85624 0.00008 0.00000 0.00446 0.00418 1.86042 A49 3.89943 0.00008 0.00000 0.00192 0.00159 3.90102 A50 2.15949 0.00002 0.00000 -0.00254 -0.00272 2.15677 D1 -0.02768 0.00019 0.00000 0.02096 0.02164 -0.00604 D2 3.10031 0.00023 0.00000 0.02300 0.02400 3.12431 D3 0.02149 -0.00015 0.00000 -0.00427 -0.00496 0.01653 D4 -3.11050 -0.00015 0.00000 -0.00645 -0.00746 -3.11796 D5 -0.03923 0.00009 0.00000 0.10145 0.10150 0.06227 D6 2.62586 0.00011 0.00000 0.06387 0.06406 2.68993 D7 -1.81278 0.00021 0.00000 0.12047 0.12105 -1.69173 D8 -2.67501 0.00004 0.00000 0.06433 0.06414 -2.61086 D9 -0.00992 0.00006 0.00000 0.02675 0.02671 0.01679 D10 1.83462 0.00016 0.00000 0.08335 0.08370 1.91832 D11 1.73515 0.00004 0.00000 0.10149 0.10078 1.83593 D12 -1.88294 0.00006 0.00000 0.06391 0.06335 -1.81960 D13 -0.03840 0.00016 0.00000 0.12051 0.12034 0.08194 D14 -0.00675 0.00005 0.00000 -0.01478 -0.01440 -0.02116 D15 3.12272 0.00005 0.00000 -0.01202 -0.01125 3.11146 D16 -2.67811 0.00002 0.00000 -0.04404 -0.04437 -2.72248 D17 0.45136 0.00003 0.00000 -0.04128 -0.04122 0.41013 D18 1.95252 -0.00002 0.00000 -0.02404 -0.02605 1.92648 D19 -1.20119 -0.00002 0.00000 -0.02128 -0.02290 -1.22409 D20 1.03807 -0.00007 0.00000 -0.10384 -0.10380 0.93427 D21 -1.07222 -0.00012 0.00000 -0.10416 -0.10380 -1.17602 D22 -3.12206 -0.00006 0.00000 -0.10351 -0.10346 3.05767 D23 -3.01585 -0.00011 0.00000 -0.10577 -0.10592 -3.12177 D24 1.15704 -0.00016 0.00000 -0.10609 -0.10592 1.05112 D25 -0.89280 -0.00010 0.00000 -0.10544 -0.10558 -0.99838 D26 -0.91096 -0.00009 0.00000 -0.09512 -0.09509 -1.00605 D27 -3.02125 -0.00014 0.00000 -0.09544 -0.09509 -3.11634 D28 1.21210 -0.00009 0.00000 -0.09479 -0.09475 1.11735 D29 0.02351 -0.00016 0.00000 -0.03041 -0.03075 -0.00724 D30 -3.10087 -0.00021 0.00000 -0.03308 -0.03380 -3.13467 D31 2.71837 -0.00005 0.00000 -0.05649 -0.05606 2.66231 D32 -0.40601 -0.00010 0.00000 -0.05917 -0.05911 -0.46512 D33 -1.92376 -0.00018 0.00000 -0.04767 -0.04583 -1.96958 D34 1.23506 -0.00024 0.00000 -0.05034 -0.04888 1.18617 D35 -0.96913 -0.00009 0.00000 -0.10860 -0.10855 -1.07768 D36 1.13954 0.00006 0.00000 -0.09895 -0.09926 1.04028 D37 -3.09269 -0.00011 0.00000 -0.10535 -0.10546 3.08504 D38 3.08655 -0.00021 0.00000 -0.11199 -0.11188 2.97467 D39 -1.08796 -0.00006 0.00000 -0.10234 -0.10259 -1.19055 D40 0.96299 -0.00024 0.00000 -0.10874 -0.10879 0.85420 D41 0.97308 -0.00008 0.00000 -0.09341 -0.09326 0.87982 D42 3.08175 0.00007 0.00000 -0.08376 -0.08397 2.99779 D43 -1.15048 -0.00010 0.00000 -0.09016 -0.09017 -1.24065 D44 -1.15916 0.00006 0.00000 0.01644 0.01769 -1.14147 D45 1.80573 0.00015 0.00000 0.02521 0.02607 1.83179 D46 0.59170 -0.00014 0.00000 -0.00081 -0.00067 0.59103 D47 -2.72660 -0.00005 0.00000 0.00796 0.00771 -2.71889 D48 -2.96533 0.00005 0.00000 0.02170 0.02211 -2.94322 D49 -0.00045 0.00014 0.00000 0.03047 0.03049 0.03005 D50 1.19843 0.00007 0.00000 -0.03938 -0.04053 1.15790 D51 -0.96189 0.00005 0.00000 -0.03969 -0.04037 -1.00227 D52 -2.97929 0.00006 0.00000 -0.03694 -0.03773 -3.01703 D53 -0.56285 0.00011 0.00000 -0.04096 -0.04104 -0.60390 D54 -2.72318 0.00010 0.00000 -0.04126 -0.04088 -2.76406 D55 1.54261 0.00011 0.00000 -0.03851 -0.03824 1.50436 D56 2.97877 -0.00007 0.00000 -0.06133 -0.06177 2.91700 D57 0.81844 -0.00009 0.00000 -0.06164 -0.06161 0.75684 D58 -1.19895 -0.00007 0.00000 -0.05889 -0.05897 -1.25792 D59 1.13903 0.00014 0.00000 0.02219 0.02088 1.15991 D60 -1.82743 -0.00001 0.00000 0.01988 0.01905 -1.80838 D61 -0.58958 0.00005 0.00000 0.00452 0.00451 -0.58506 D62 2.72715 -0.00011 0.00000 0.00221 0.00268 2.72982 D63 2.94463 0.00004 0.00000 0.01112 0.01067 2.95530 D64 -0.02183 -0.00012 0.00000 0.00881 0.00883 -0.01300 D65 -1.18835 -0.00015 0.00000 -0.04541 -0.04430 -1.23266 D66 2.98643 -0.00015 0.00000 -0.04696 -0.04617 2.94026 D67 0.56700 -0.00008 0.00000 -0.04546 -0.04545 0.52154 D68 -1.54141 -0.00008 0.00000 -0.04701 -0.04732 -1.58873 D69 -2.95399 -0.00003 0.00000 -0.04987 -0.04946 -3.00345 D70 1.22079 -0.00003 0.00000 -0.05143 -0.05133 1.16946 D71 -0.00311 -0.00002 0.00000 0.01952 0.01952 0.01641 D72 2.96435 0.00012 0.00000 0.02063 0.02018 2.98453 D73 -2.96814 -0.00018 0.00000 0.00758 0.00813 -2.96001 D74 -0.00068 -0.00004 0.00000 0.00869 0.00879 0.00811 D75 -0.00299 -0.00004 0.00000 0.05849 0.05844 0.05545 D76 2.09175 -0.00020 0.00000 0.05408 0.05418 2.14593 D77 -2.16248 -0.00007 0.00000 0.06103 0.06116 -2.10132 D78 2.15782 0.00002 0.00000 0.06375 0.06349 2.22131 D79 -2.03062 -0.00013 0.00000 0.05935 0.05923 -1.97140 D80 -0.00167 0.00000 0.00000 0.06630 0.06621 0.06454 D81 -2.09184 -0.00003 0.00000 0.05764 0.05749 -2.03435 D82 0.00290 -0.00019 0.00000 0.05323 0.05323 0.05613 D83 2.03186 -0.00006 0.00000 0.06018 0.06021 2.09206 Item Value Threshold Converged? Maximum Force 0.001138 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.339501 0.001800 NO RMS Displacement 0.071328 0.001200 NO Predicted change in Energy=-2.588969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.399743 3.495977 -1.917992 2 6 0 -0.952356 1.738064 -0.409029 3 6 0 0.177656 2.579635 -0.416775 4 1 0 -0.959065 0.673355 -0.165267 5 1 0 1.213749 2.281446 -0.234611 6 6 0 -0.117129 3.690083 -1.368232 7 8 0 0.495229 4.671587 -1.757182 8 6 0 -1.933763 2.312092 -1.369783 9 8 0 -3.040832 1.984597 -1.766155 10 6 0 -2.042817 2.114476 1.433001 11 6 0 0.222493 3.601456 1.473680 12 6 0 -2.162642 3.494383 1.287992 13 6 0 -0.995334 4.261991 1.319304 14 1 0 -3.116011 3.962285 0.997394 15 1 0 -1.021685 5.331976 1.063421 16 6 0 -0.980788 1.549936 2.309386 17 6 0 0.307132 2.365380 2.297788 18 1 0 -0.761733 0.487068 2.025439 19 1 0 -1.390861 1.517231 3.357871 20 1 0 0.557651 2.681342 3.351067 21 1 0 1.158382 1.728841 1.943656 22 1 0 1.168304 4.149007 1.327096 23 1 0 -2.907461 1.462762 1.228042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359530 0.000000 3 C 2.362525 1.408981 0.000000 4 H 3.351632 1.092277 2.233672 0.000000 5 H 3.337544 2.240022 1.093430 2.704050 0.000000 6 C 1.408905 2.329819 1.491732 3.355090 2.245126 7 O 2.235809 3.538160 2.504757 4.542579 2.923570 8 C 1.409714 1.488528 2.331929 2.255295 3.346100 9 O 2.236178 2.502859 3.540276 2.935294 4.531578 10 C 3.681201 2.173445 2.927207 2.409525 3.662517 11 C 3.761146 2.897774 2.149407 3.557528 2.375557 12 C 3.295505 2.725679 3.036444 3.393930 3.897378 13 C 3.351181 3.059280 2.687043 3.883758 3.349218 14 H 3.415039 3.406843 3.841853 4.101372 4.805192 15 H 3.521739 3.884472 3.347355 4.818335 3.998473 16 C 4.672614 2.725065 3.135957 2.625410 3.438462 17 C 4.686627 3.050687 2.726082 3.245434 2.691105 18 H 5.001124 2.743713 3.350477 2.207451 3.497163 19 H 5.634736 3.798762 4.223376 3.648435 4.502660 20 H 5.679613 4.160315 3.788321 4.324008 3.667079 21 H 4.957732 3.160764 2.693940 3.169415 2.247951 22 H 4.189500 3.650202 2.546645 4.339701 2.434908 23 H 4.037909 2.564806 3.670256 2.522047 4.449042 6 7 8 9 10 6 C 0.000000 7 O 1.220497 0.000000 8 C 2.280137 3.408416 0.000000 9 O 3.408088 4.441140 1.220641 0.000000 10 C 3.746694 4.812251 2.811858 3.353730 0.000000 11 C 2.863505 3.414386 3.794362 4.874429 2.710054 12 C 3.358266 4.209890 2.917870 3.518307 1.392669 13 C 2.884645 3.443009 3.451659 4.346337 2.392063 14 H 3.829304 4.596939 3.118392 3.399133 2.180801 15 H 3.070338 3.270007 3.983977 4.825806 3.395821 16 C 4.341775 5.334820 3.876252 4.587238 1.488174 17 C 3.921038 4.668699 4.298317 5.279156 2.516559 18 H 4.710820 5.779132 4.028883 4.670447 2.154208 19 H 5.355346 6.298497 4.824652 5.403377 2.118224 20 H 4.872850 5.482624 5.350693 6.294482 3.280663 21 H 4.054874 4.774487 4.569511 5.609056 3.264530 22 H 3.021216 3.199826 4.502248 5.654175 3.802870 23 H 4.414472 5.548551 2.901404 3.042256 1.101976 11 12 13 14 15 11 C 0.000000 12 C 2.394748 0.000000 13 C 1.394002 1.397431 0.000000 14 H 3.391556 1.101041 2.165807 0.000000 15 H 2.170482 2.174618 1.100472 2.503321 0.000000 16 C 2.520917 2.494173 2.887164 3.478495 3.982201 17 C 1.488020 2.897261 2.500196 3.994876 3.477083 18 H 3.312484 3.398576 3.847498 4.321646 4.946330 19 H 3.239920 2.964654 3.441788 3.811336 4.466886 20 H 2.117433 3.509603 3.006372 4.547129 3.841027 21 H 2.145566 3.817884 3.383069 4.914684 4.302335 22 H 1.102658 3.394888 2.166600 4.301037 2.502997 23 H 3.798811 2.164679 3.391201 2.518791 4.307444 16 17 18 19 20 16 C 0.000000 17 C 1.524408 0.000000 18 H 1.121739 2.178234 0.000000 19 H 1.126300 2.174009 1.797891 0.000000 20 H 2.175310 1.127825 2.883210 2.269780 0.000000 21 H 2.177571 1.120365 2.288129 2.922914 1.802482 22 H 3.512642 2.205716 4.197918 4.195189 2.573595 23 H 2.211103 3.506093 2.488366 2.615189 4.242544 21 22 23 21 H 0.000000 22 H 2.497488 0.000000 23 H 4.136905 4.882375 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 2.157881 0.017272 0.219566 2 6 0 0.269307 0.704098 -1.016938 3 6 0 0.284771 -0.704768 -1.026082 4 1 0 -0.185488 1.346733 -1.774072 5 1 0 -0.105170 -1.355840 -1.813255 6 6 0 1.477867 -1.128898 -0.237475 7 8 0 1.966997 -2.205084 0.066152 8 6 0 1.461376 1.151164 -0.245691 9 8 0 1.939679 2.235921 0.044984 10 6 0 -1.274703 1.338026 0.375194 11 6 0 -1.339418 -1.366602 0.216471 12 6 0 -0.831736 0.606793 1.474560 13 6 0 -0.874813 -0.787788 1.396453 14 1 0 -0.313983 1.090583 2.317276 15 1 0 -0.402349 -1.407062 2.173830 16 6 0 -2.395034 0.821348 -0.457010 17 6 0 -2.404426 -0.698126 -0.579205 18 1 0 -2.372118 1.285858 -1.477797 19 1 0 -3.355832 1.161902 0.021988 20 1 0 -3.394811 -1.095247 -0.213936 21 1 0 -2.318351 -0.994674 -1.656177 22 1 0 -1.223354 -2.450748 0.052118 23 1 0 -1.084142 2.422132 0.322749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576035 0.8563535 0.6499703 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 468.5156806445 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) = -0.512625225975E-01 A.U. after 14 cycles Convg = 0.7976D-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 0.000393366 -0.000104814 0.000178442 2 6 0.000276274 0.001201414 -0.000209983 3 6 -0.000400988 -0.000118566 -0.000918749 4 1 -0.000245145 -0.000210542 -0.000750140 5 1 -0.000233786 -0.000867357 0.000153011 6 6 -0.000351264 -0.000649279 0.000150708 7 8 -0.000300308 -0.000163818 0.000023404 8 6 0.000762697 0.000015936 0.000751990 9 8 0.000176754 0.000254400 0.000047829 10 6 -0.001870386 0.000107338 -0.001484476 11 6 -0.000346905 0.002666133 -0.001356922 12 6 0.000719907 0.001133154 0.000242464 13 6 0.001137255 -0.000403257 0.000064135 14 1 -0.000232091 -0.001378458 0.000147792 15 1 -0.000390477 0.000053429 0.000019021 16 6 0.001817443 0.000609924 0.001379190 17 6 -0.001226188 -0.000612721 0.002403002 18 1 -0.000055882 -0.000280908 -0.000408706 19 1 0.000235737 0.000326725 0.000125897 20 1 -0.000518879 -0.000887537 -0.000761021 21 1 0.001093864 -0.000969413 -0.000080003 22 1 -0.000122802 0.000498871 0.000146511 23 1 -0.000318196 -0.000220655 0.000136605 ------------------------------------------------------------------- Cartesian Forces: Max 0.002666133 RMS 0.000801589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002492040 RMS 0.000406277 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 13 22 30 33 35 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 --- -0.06716 0.00092 0.00405 0.00668 0.00968 Eigenvalues --- 0.01006 0.01282 0.01596 0.01924 0.02036 Eigenvalues --- 0.02279 0.02542 0.02823 0.02894 0.03153 Eigenvalues --- 0.03291 0.03364 0.03458 0.03808 0.03855 Eigenvalues --- 0.04066 0.04323 0.04767 0.05079 0.05584 Eigenvalues --- 0.05992 0.06627 0.07446 0.07902 0.08687 Eigenvalues --- 0.09073 0.09694 0.10252 0.10888 0.11898 Eigenvalues --- 0.12563 0.13775 0.15412 0.16812 0.21911 Eigenvalues --- 0.25967 0.28237 0.28849 0.29472 0.30454 Eigenvalues --- 0.31282 0.32321 0.33255 0.33694 0.35456 Eigenvalues --- 0.35784 0.36366 0.36775 0.37826 0.39986 Eigenvalues --- 0.42283 0.48100 0.50154 0.51496 0.51975 Eigenvalues --- 0.82077 1.10800 1.11597 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 0.59348 0.54987 -0.16353 -0.14200 0.13673 D62 D68 D61 D67 D17 1 0.13400 -0.13332 0.13208 -0.12889 -0.11035 RFO step: Lambda0=3.912885993D-06 Lambda=-4.38409426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04013799 RMS(Int)= 0.00059829 Iteration 2 RMS(Cart)= 0.00086557 RMS(Int)= 0.00019282 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00019281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66244 -0.00079 0.00000 -0.00036 -0.00031 2.66213 R2 2.66397 -0.00047 0.00000 -0.00125 -0.00120 2.66278 R3 2.66259 -0.00069 0.00000 0.00005 -0.00015 2.66243 R4 2.06411 0.00004 0.00000 0.00120 0.00120 2.06530 R5 2.81291 -0.00095 0.00000 0.00077 0.00076 2.81367 R6 4.10722 0.00014 0.00000 -0.01768 -0.01772 4.08949 R7 2.06628 0.00004 0.00000 -0.00065 -0.00065 2.06563 R8 2.81897 -0.00063 0.00000 -0.00385 -0.00388 2.81508 R9 4.06179 0.00085 0.00000 0.01951 0.01947 4.08126 R10 2.30640 -0.00029 0.00000 0.00003 0.00003 2.30644 R11 2.30668 -0.00024 0.00000 -0.00015 -0.00015 2.30652 R12 2.63176 -0.00043 0.00000 -0.00016 -0.00013 2.63163 R13 2.81224 0.00137 0.00000 0.00598 0.00604 2.81828 R14 2.08243 0.00035 0.00000 0.00051 0.00051 2.08294 R15 2.63428 -0.00041 0.00000 -0.00207 -0.00201 2.63227 R16 2.81195 0.00249 0.00000 0.00616 0.00614 2.81809 R17 2.08372 0.00012 0.00000 -0.00061 -0.00061 2.08311 R18 2.64076 0.00033 0.00000 0.00063 0.00072 2.64148 R19 2.08067 -0.00042 0.00000 -0.00107 -0.00107 2.07960 R20 2.07959 0.00006 0.00000 0.00027 0.00027 2.07986 R21 2.88071 -0.00106 0.00000 -0.00409 -0.00404 2.87667 R22 2.11978 0.00036 0.00000 0.00109 0.00109 2.12087 R23 2.12840 0.00002 0.00000 -0.00036 -0.00036 2.12804 R24 2.13128 -0.00107 0.00000 -0.00420 -0.00420 2.12708 R25 2.11718 0.00141 0.00000 0.00481 0.00481 2.12200 A1 1.88475 -0.00021 0.00000 -0.00027 -0.00028 1.88447 A2 2.19984 0.00010 0.00000 0.00105 0.00107 2.20090 A3 1.87014 -0.00003 0.00000 -0.00239 -0.00242 1.86772 A4 1.87926 0.00013 0.00000 0.00150 0.00062 1.87989 A5 2.11285 -0.00010 0.00000 -0.00752 -0.00765 2.10520 A6 1.54739 0.00007 0.00000 -0.00139 -0.00105 1.54634 A7 1.72080 -0.00018 0.00000 0.01959 0.02007 1.74087 A8 2.20949 -0.00031 0.00000 -0.00708 -0.00715 2.20234 A9 1.86465 -0.00005 0.00000 0.00220 0.00228 1.86693 A10 1.87114 0.00018 0.00000 0.00503 0.00415 1.87528 A11 2.09038 0.00029 0.00000 0.01135 0.01133 2.10171 A12 1.53414 0.00028 0.00000 0.01037 0.01087 1.54501 A13 1.78361 -0.00036 0.00000 -0.03065 -0.03027 1.75334 A14 1.90310 0.00012 0.00000 -0.00017 -0.00026 1.90284 A15 2.02996 -0.00027 0.00000 -0.00150 -0.00146 2.02850 A16 2.35005 0.00014 0.00000 0.00170 0.00174 2.35180 A17 1.90191 0.00016 0.00000 0.00094 0.00088 1.90279 A18 2.02930 -0.00028 0.00000 -0.00108 -0.00105 2.02825 A19 2.35194 0.00012 0.00000 0.00015 0.00018 2.35212 A20 1.69766 -0.00022 0.00000 -0.00610 -0.00625 1.69141 A21 1.64622 0.00022 0.00000 0.00767 0.00746 1.65368 A22 1.70481 0.00014 0.00000 0.00529 0.00559 1.71040 A23 2.09277 -0.00031 0.00000 -0.00199 -0.00201 2.09076 A24 2.09337 0.00009 0.00000 0.00200 0.00203 2.09539 A25 2.03211 0.00017 0.00000 -0.00255 -0.00254 2.02957 A26 1.68065 -0.00016 0.00000 0.00833 0.00809 1.68874 A27 1.66432 -0.00012 0.00000 -0.00952 -0.00975 1.65457 A28 1.70827 0.00037 0.00000 0.00345 0.00378 1.71205 A29 2.09976 -0.00015 0.00000 -0.00551 -0.00551 2.09425 A30 2.09362 -0.00001 0.00000 0.00071 0.00067 2.09430 A31 2.02342 0.00013 0.00000 0.00379 0.00386 2.02729 A32 2.06016 0.00050 0.00000 0.00303 0.00291 2.06306 A33 2.12122 -0.00163 0.00000 -0.01519 -0.01513 2.10609 A34 2.08952 0.00111 0.00000 0.01205 0.01209 2.10161 A35 2.06231 -0.00016 0.00000 0.00129 0.00119 2.06349 A36 2.10294 0.00047 0.00000 0.00461 0.00465 2.10759 A37 2.10467 -0.00031 0.00000 -0.00481 -0.00480 2.09987 A38 1.97744 0.00024 0.00000 0.00458 0.00432 1.98176 A39 1.92808 -0.00031 0.00000 -0.00613 -0.00602 1.92206 A40 1.87486 0.00013 0.00000 -0.00115 -0.00109 1.87377 A41 1.91765 0.00007 0.00000 0.00216 0.00214 1.91979 A42 1.90733 -0.00033 0.00000 -0.00412 -0.00393 1.90341 A43 1.85379 0.00019 0.00000 0.00458 0.00454 1.85833 A44 1.98287 -0.00014 0.00000 -0.00017 -0.00042 1.98245 A45 1.87249 0.00050 0.00000 0.00435 0.00442 1.87691 A46 1.90755 -0.00037 0.00000 -0.00509 -0.00494 1.90261 A47 1.91815 -0.00004 0.00000 0.00136 0.00146 1.91961 A48 1.86042 -0.00014 0.00000 -0.00272 -0.00283 1.85759 A49 3.90102 -0.00019 0.00000 0.00119 0.00104 3.90206 A50 2.15677 0.00013 0.00000 0.00362 0.00356 2.16033 D1 -0.00604 -0.00004 0.00000 0.00013 0.00032 -0.00572 D2 3.12431 -0.00002 0.00000 0.00216 0.00244 3.12675 D3 0.01653 -0.00001 0.00000 -0.00863 -0.00884 0.00769 D4 -3.11796 0.00001 0.00000 -0.00898 -0.00929 -3.12724 D5 0.06227 -0.00014 0.00000 -0.05211 -0.05211 0.01016 D6 2.68993 -0.00017 0.00000 -0.03518 -0.03512 2.65481 D7 -1.69173 -0.00052 0.00000 -0.06674 -0.06658 -1.75831 D8 -2.61086 -0.00005 0.00000 -0.03056 -0.03064 -2.64150 D9 0.01679 -0.00008 0.00000 -0.01363 -0.01365 0.00315 D10 1.91832 -0.00043 0.00000 -0.04519 -0.04510 1.87322 D11 1.83593 0.00010 0.00000 -0.05223 -0.05249 1.78344 D12 -1.81960 0.00007 0.00000 -0.03530 -0.03550 -1.85510 D13 0.08194 -0.00028 0.00000 -0.06686 -0.06696 0.01498 D14 -0.02116 0.00006 0.00000 0.01425 0.01437 -0.00678 D15 3.11146 0.00003 0.00000 0.01469 0.01493 3.12639 D16 -2.72248 0.00008 0.00000 0.03182 0.03171 -2.69077 D17 0.41013 0.00005 0.00000 0.03226 0.03227 0.44240 D18 1.92648 0.00012 0.00000 0.02287 0.02227 1.94875 D19 -1.22409 0.00009 0.00000 0.02331 0.02283 -1.20127 D20 0.93427 -0.00005 0.00000 0.05583 0.05581 0.99008 D21 -1.17602 0.00026 0.00000 0.05738 0.05747 -1.11855 D22 3.05767 0.00003 0.00000 0.05769 0.05770 3.11537 D23 -3.12177 0.00011 0.00000 0.05675 0.05668 -3.06509 D24 1.05112 0.00042 0.00000 0.05830 0.05834 1.10946 D25 -0.99838 0.00018 0.00000 0.05861 0.05858 -0.93980 D26 -1.00605 0.00001 0.00000 0.05016 0.05012 -0.95593 D27 -3.11634 0.00032 0.00000 0.05171 0.05178 -3.06456 D28 1.11735 0.00009 0.00000 0.05202 0.05202 1.16937 D29 -0.00724 0.00008 0.00000 0.00880 0.00870 0.00146 D30 -3.13467 0.00006 0.00000 0.00627 0.00606 -3.12861 D31 2.66231 -0.00015 0.00000 0.01811 0.01822 2.68053 D32 -0.46512 -0.00017 0.00000 0.01558 0.01558 -0.44954 D33 -1.96958 0.00005 0.00000 0.01522 0.01578 -1.95380 D34 1.18617 0.00003 0.00000 0.01270 0.01314 1.19932 D35 -1.07768 0.00025 0.00000 0.06114 0.06116 -1.01653 D36 1.04028 0.00005 0.00000 0.05521 0.05510 1.09538 D37 3.08504 0.00022 0.00000 0.05776 0.05772 -3.14043 D38 2.97467 0.00044 0.00000 0.06393 0.06393 3.03860 D39 -1.19055 0.00024 0.00000 0.05800 0.05787 -1.13268 D40 0.85420 0.00042 0.00000 0.06055 0.06049 0.91470 D41 0.87982 0.00011 0.00000 0.05244 0.05246 0.93228 D42 2.99779 -0.00009 0.00000 0.04651 0.04641 3.04419 D43 -1.24065 0.00008 0.00000 0.04906 0.04903 -1.19162 D44 -1.14147 0.00005 0.00000 -0.00472 -0.00435 -1.14582 D45 1.83179 0.00009 0.00000 -0.00427 -0.00403 1.82776 D46 0.59103 0.00010 0.00000 0.00016 0.00020 0.59122 D47 -2.71889 0.00015 0.00000 0.00062 0.00052 -2.71838 D48 -2.94322 -0.00001 0.00000 -0.00774 -0.00762 -2.95084 D49 0.03005 0.00004 0.00000 -0.00728 -0.00730 0.02275 D50 1.15790 -0.00013 0.00000 0.02528 0.02492 1.18282 D51 -1.00227 -0.00016 0.00000 0.02376 0.02356 -0.97871 D52 -3.01703 -0.00030 0.00000 0.02217 0.02193 -2.99510 D53 -0.60390 0.00006 0.00000 0.02818 0.02814 -0.57576 D54 -2.76406 0.00003 0.00000 0.02666 0.02677 -2.73729 D55 1.50436 -0.00011 0.00000 0.02507 0.02514 1.52951 D56 2.91700 0.00017 0.00000 0.03481 0.03467 2.95167 D57 0.75684 0.00014 0.00000 0.03329 0.03331 0.79014 D58 -1.25792 0.00000 0.00000 0.03171 0.03167 -1.22625 D59 1.15991 -0.00017 0.00000 -0.00766 -0.00809 1.15183 D60 -1.80838 -0.00018 0.00000 -0.01417 -0.01446 -1.82285 D61 -0.58506 0.00011 0.00000 -0.00037 -0.00036 -0.58542 D62 2.72982 0.00009 0.00000 -0.00687 -0.00673 2.72309 D63 2.95530 0.00017 0.00000 0.00171 0.00156 2.95685 D64 -0.01300 0.00015 0.00000 -0.00479 -0.00482 -0.01782 D65 -1.23266 0.00027 0.00000 0.02539 0.02574 -1.20692 D66 2.94026 0.00048 0.00000 0.02887 0.02914 2.96939 D67 0.52154 -0.00003 0.00000 0.02824 0.02821 0.54975 D68 -1.58873 0.00018 0.00000 0.03171 0.03161 -1.55712 D69 -3.00345 -0.00011 0.00000 0.02567 0.02577 -2.97768 D70 1.16946 0.00010 0.00000 0.02915 0.02917 1.19863 D71 0.01641 -0.00013 0.00000 -0.01442 -0.01441 0.00200 D72 2.98453 -0.00003 0.00000 -0.00693 -0.00709 2.97744 D73 -2.96001 0.00010 0.00000 -0.01216 -0.01202 -2.97203 D74 0.00811 0.00019 0.00000 -0.00468 -0.00470 0.00341 D75 0.05545 0.00003 0.00000 -0.03858 -0.03860 0.01685 D76 2.14593 0.00031 0.00000 -0.03674 -0.03672 2.10920 D77 -2.10132 -0.00009 0.00000 -0.04220 -0.04216 -2.14348 D78 2.22131 -0.00014 0.00000 -0.04161 -0.04169 2.17962 D79 -1.97140 0.00013 0.00000 -0.03977 -0.03982 -2.01122 D80 0.06454 -0.00027 0.00000 -0.04523 -0.04526 0.01929 D81 -2.03435 -0.00006 0.00000 -0.03723 -0.03727 -2.07163 D82 0.05613 0.00022 0.00000 -0.03539 -0.03540 0.02073 D83 2.09206 -0.00019 0.00000 -0.04085 -0.04084 2.05123 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.192140 0.001800 NO RMS Displacement 0.040108 0.001200 NO Predicted change in Energy=-2.417568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.361330 3.522598 -1.917278 2 6 0 -0.985433 1.740626 -0.416170 3 6 0 0.172220 2.543639 -0.413380 4 1 0 -1.026557 0.669309 -0.203928 5 1 0 1.191283 2.206074 -0.207479 6 6 0 -0.073639 3.664113 -1.363764 7 8 0 0.577088 4.621807 -1.749807 8 6 0 -1.944278 2.361927 -1.370905 9 8 0 -3.066570 2.086273 -1.763640 10 6 0 -2.036948 2.095084 1.441748 11 6 0 0.209807 3.618968 1.459210 12 6 0 -2.175168 3.473100 1.295788 13 6 0 -1.018465 4.257840 1.306035 14 1 0 -3.144974 3.913866 1.019659 15 1 0 -1.068697 5.324847 1.040856 16 6 0 -0.951281 1.546550 2.304659 17 6 0 0.312931 2.394529 2.304191 18 1 0 -0.708064 0.494830 1.997530 19 1 0 -1.354072 1.487570 3.354616 20 1 0 0.532170 2.726503 3.357145 21 1 0 1.190526 1.774965 1.977233 22 1 0 1.145854 4.178445 1.298136 23 1 0 -2.898027 1.431509 1.259656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360095 0.000000 3 C 2.360475 1.408900 0.000000 4 H 3.344980 1.092912 2.234737 0.000000 5 H 3.342526 2.235685 1.093085 2.698236 0.000000 6 C 1.408741 2.330044 1.489677 3.349943 2.250089 7 O 2.234674 3.538540 2.503745 4.536922 2.931174 8 C 1.409080 1.488932 2.330115 2.251444 3.348073 9 O 2.234832 2.503253 3.538664 2.932940 4.534898 10 C 3.711779 2.164066 2.919439 2.400411 3.626809 11 C 3.725376 2.910983 2.159708 3.604874 2.395292 12 C 3.314902 2.710671 3.048833 3.380784 3.898482 13 C 3.323836 3.050156 2.704183 3.893277 3.373939 14 H 3.458334 3.383519 3.864570 4.063497 4.819290 15 H 3.476246 3.869948 3.374877 4.819262 4.048777 16 C 4.679493 2.727956 3.105508 2.658614 3.366956 17 C 4.679369 3.084430 2.725294 3.325849 2.667491 18 H 4.991979 2.730364 3.284053 2.231210 3.376084 19 H 5.651040 3.797204 4.200314 3.666067 4.436620 20 H 5.660268 4.184851 3.792078 4.398058 3.662215 21 H 4.973268 3.234865 2.709767 3.300818 2.226841 22 H 4.129769 3.663904 2.559266 4.391993 2.481772 23 H 4.102073 2.561633 3.669101 2.495081 4.413037 6 7 8 9 10 6 C 0.000000 7 O 1.220514 0.000000 8 C 2.279260 3.407038 0.000000 9 O 3.406921 4.439072 1.220559 0.000000 10 C 3.766607 4.837720 2.826802 3.366706 0.000000 11 C 2.837528 3.382066 3.772239 4.844642 2.714854 12 C 3.395015 4.262638 2.898149 3.475340 1.392601 13 C 2.893620 3.466473 3.408464 4.281745 2.394418 14 H 3.895662 4.693066 3.092731 3.330615 2.171140 15 H 3.087130 3.315218 3.919454 4.727055 3.395525 16 C 4.325698 5.313362 3.893669 4.617013 1.491368 17 C 3.900664 4.633082 4.313049 5.297480 2.520994 18 H 4.663169 5.720672 4.044828 4.716104 2.153053 19 H 5.351631 6.293485 4.841837 5.430252 2.120013 20 H 4.851092 5.447490 5.349781 6.291522 3.266160 21 H 4.040947 4.729867 4.624018 5.675730 3.287219 22 H 2.972779 3.132096 4.469053 5.612144 3.806736 23 H 4.454663 5.595650 2.948757 3.097974 1.102246 11 12 13 14 15 11 C 0.000000 12 C 2.395013 0.000000 13 C 1.392936 1.397813 0.000000 14 H 3.396281 1.100476 2.173101 0.000000 15 H 2.172467 2.172149 1.100612 2.510427 0.000000 16 C 2.521473 2.495459 2.890131 3.473860 3.985789 17 C 1.491268 2.893239 2.498172 3.989426 3.477309 18 H 3.300381 3.393365 3.838588 4.310983 4.937038 19 H 3.252866 2.975786 3.461749 3.813957 4.489946 20 H 2.121925 3.483716 2.992743 4.516089 3.831365 21 H 2.151861 3.830917 3.390401 4.928327 4.310748 22 H 1.102335 3.395099 2.165789 4.307987 2.506924 23 H 3.805710 2.166086 3.394562 2.506128 4.307250 16 17 18 19 20 16 C 0.000000 17 C 1.522268 0.000000 18 H 1.122318 2.178377 0.000000 19 H 1.126111 2.169070 1.801261 0.000000 20 H 2.168096 1.125603 2.892593 2.256738 0.000000 21 H 2.178697 1.122913 2.289935 2.907707 1.800837 22 H 3.512539 2.210942 4.182724 4.209458 2.593117 23 H 2.212484 3.511227 2.493544 2.603036 4.224064 21 22 23 21 H 0.000000 22 H 2.497975 0.000000 23 H 4.165231 4.888774 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 2.157360 0.006927 0.216394 2 6 0 0.274338 0.702476 -1.024768 3 6 0 0.280681 -0.706410 -1.025003 4 1 0 -0.152907 1.344663 -1.799051 5 1 0 -0.132503 -1.353492 -1.803077 6 6 0 1.472319 -1.135905 -0.240994 7 8 0 1.958375 -2.213543 0.062485 8 6 0 1.463637 1.143335 -0.244942 9 8 0 1.941577 2.225492 0.055516 10 6 0 -1.300312 1.353465 0.309350 11 6 0 -1.307006 -1.361267 0.284482 12 6 0 -0.846933 0.683760 1.443052 13 6 0 -0.851554 -0.713991 1.430723 14 1 0 -0.350772 1.232055 2.258063 15 1 0 -0.361272 -1.278274 2.238532 16 6 0 -2.403048 0.767501 -0.506002 17 6 0 -2.398876 -0.754570 -0.530147 18 1 0 -2.363539 1.168057 -1.553662 19 1 0 -3.374773 1.125555 -0.063649 20 1 0 -3.377254 -1.130485 -0.119724 21 1 0 -2.336910 -1.121441 -1.589628 22 1 0 -1.163011 -2.448293 0.171424 23 1 0 -1.145023 2.440286 0.211109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575387 0.8574877 0.6506563 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 468.5655773642 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) = -0.514931069773E-01 A.U. after 14 cycles Convg = 0.9907D-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 -0.000086722 0.000037995 0.000074610 2 6 0.000250672 0.000215837 -0.000008432 3 6 -0.000335187 -0.000072516 0.000061865 4 1 -0.000043675 0.000028397 -0.000136945 5 1 -0.000069029 -0.000067959 -0.000039298 6 6 0.000082191 -0.000246539 0.000008339 7 8 0.000040161 0.000060006 -0.000000994 8 6 0.000020056 0.000030526 0.000119975 9 8 -0.000024550 -0.000040275 -0.000067048 10 6 0.000801894 -0.000678354 0.000354085 11 6 0.000129233 -0.000390567 0.000248218 12 6 0.000469422 0.000554227 -0.000140742 13 6 -0.000755138 -0.000231346 0.000207471 14 1 0.000024773 0.000203938 -0.000102635 15 1 0.000029454 -0.000034812 -0.000084799 16 6 -0.000751239 0.000001861 -0.000364766 17 6 0.000363455 0.000308755 -0.000439525 18 1 0.000007426 0.000030013 -0.000029643 19 1 -0.000022798 -0.000116651 0.000050007 20 1 0.000132122 0.000213950 0.000202037 21 1 -0.000210687 0.000099592 0.000111473 22 1 -0.000013895 0.000074426 -0.000051008 23 1 -0.000037939 0.000019495 0.000027753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801894 RMS 0.000253294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000677317 RMS 0.000113953 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 12 13 21 22 30 32 33 35 36 37 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 --- -0.06714 0.00098 0.00447 0.00751 0.00967 Eigenvalues --- 0.01103 0.01319 0.01595 0.01914 0.02040 Eigenvalues --- 0.02290 0.02576 0.02798 0.02864 0.03122 Eigenvalues --- 0.03285 0.03382 0.03456 0.03803 0.03845 Eigenvalues --- 0.04035 0.04337 0.04768 0.05072 0.05570 Eigenvalues --- 0.06011 0.06645 0.07475 0.07913 0.08701 Eigenvalues --- 0.09079 0.09752 0.10304 0.10892 0.11977 Eigenvalues --- 0.12571 0.13766 0.15418 0.16787 0.21913 Eigenvalues --- 0.25967 0.28278 0.28831 0.29502 0.30475 Eigenvalues --- 0.31285 0.32324 0.33264 0.33696 0.35456 Eigenvalues --- 0.35782 0.36363 0.36789 0.37848 0.39995 Eigenvalues --- 0.42307 0.48116 0.50274 0.51479 0.52031 Eigenvalues --- 0.82073 1.10800 1.11596 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 0.59549 0.54528 -0.16228 -0.14124 0.13966 D62 D68 D61 D67 D47 1 0.13538 -0.13326 0.12867 -0.12727 -0.11198 RFO step: Lambda0=1.754519958D-08 Lambda=-4.35121800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01688113 RMS(Int)= 0.00012774 Iteration 2 RMS(Cart)= 0.00017579 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66213 0.00001 0.00000 0.00077 0.00078 2.66292 R2 2.66278 -0.00006 0.00000 -0.00026 -0.00025 2.66253 R3 2.66243 -0.00036 0.00000 -0.00135 -0.00139 2.66104 R4 2.06530 -0.00005 0.00000 0.00004 0.00004 2.06534 R5 2.81367 -0.00004 0.00000 0.00081 0.00081 2.81448 R6 4.08949 -0.00009 0.00000 -0.00498 -0.00500 4.08450 R7 2.06563 -0.00005 0.00000 -0.00048 -0.00048 2.06515 R8 2.81508 -0.00013 0.00000 -0.00133 -0.00134 2.81374 R9 4.08126 0.00004 0.00000 0.00789 0.00789 4.08915 R10 2.30644 0.00007 0.00000 0.00026 0.00026 2.30670 R11 2.30652 0.00005 0.00000 0.00008 0.00008 2.30660 R12 2.63163 0.00048 0.00000 0.00198 0.00199 2.63363 R13 2.81828 -0.00057 0.00000 -0.00417 -0.00417 2.81411 R14 2.08294 0.00001 0.00000 0.00037 0.00037 2.08331 R15 2.63227 0.00011 0.00000 0.00114 0.00115 2.63342 R16 2.81809 -0.00041 0.00000 -0.00309 -0.00310 2.81499 R17 2.08311 0.00003 0.00000 0.00022 0.00022 2.08333 R18 2.64148 -0.00068 0.00000 -0.00185 -0.00182 2.63966 R19 2.07960 0.00009 0.00000 0.00074 0.00074 2.08034 R20 2.07986 -0.00001 0.00000 -0.00013 -0.00013 2.07973 R21 2.87667 0.00038 0.00000 0.00294 0.00294 2.87961 R22 2.12087 -0.00002 0.00000 0.00017 0.00017 2.12104 R23 2.12804 0.00006 0.00000 0.00002 0.00002 2.12806 R24 2.12708 0.00028 0.00000 0.00264 0.00264 2.12972 R25 2.12200 -0.00025 0.00000 -0.00234 -0.00234 2.11966 A1 1.88447 -0.00008 0.00000 -0.00026 -0.00026 1.88421 A2 2.20090 0.00001 0.00000 0.00057 0.00058 2.20148 A3 1.86772 0.00005 0.00000 -0.00036 -0.00035 1.86737 A4 1.87989 -0.00004 0.00000 -0.00431 -0.00443 1.87546 A5 2.10520 -0.00006 0.00000 -0.00287 -0.00289 2.10231 A6 1.54634 0.00005 0.00000 0.00296 0.00301 1.54935 A7 1.74087 -0.00004 0.00000 0.00677 0.00683 1.74770 A8 2.20234 -0.00005 0.00000 -0.00118 -0.00119 2.20115 A9 1.86693 0.00004 0.00000 0.00093 0.00094 1.86787 A10 1.87528 0.00006 0.00000 0.00406 0.00395 1.87923 A11 2.10171 -0.00001 0.00000 0.00203 0.00203 2.10374 A12 1.54501 0.00006 0.00000 0.00472 0.00477 1.54977 A13 1.75334 -0.00009 0.00000 -0.01368 -0.01362 1.73972 A14 1.90284 0.00001 0.00000 -0.00023 -0.00025 1.90259 A15 2.02850 0.00001 0.00000 -0.00010 -0.00009 2.02841 A16 2.35180 -0.00002 0.00000 0.00036 0.00037 2.35216 A17 1.90279 -0.00002 0.00000 -0.00009 -0.00011 1.90269 A18 2.02825 0.00000 0.00000 0.00015 0.00015 2.02840 A19 2.35212 0.00002 0.00000 -0.00007 -0.00007 2.35205 A20 1.69141 -0.00012 0.00000 -0.00377 -0.00380 1.68761 A21 1.65368 0.00018 0.00000 0.00351 0.00347 1.65715 A22 1.71040 -0.00004 0.00000 0.00133 0.00136 1.71176 A23 2.09076 0.00002 0.00000 0.00375 0.00373 2.09449 A24 2.09539 0.00000 0.00000 -0.00413 -0.00412 2.09127 A25 2.02957 -0.00002 0.00000 0.00009 0.00011 2.02968 A26 1.68874 -0.00009 0.00000 0.00009 0.00008 1.68882 A27 1.65457 0.00007 0.00000 0.00215 0.00212 1.65669 A28 1.71205 0.00002 0.00000 -0.00299 -0.00296 1.70910 A29 2.09425 0.00003 0.00000 -0.00212 -0.00216 2.09208 A30 2.09430 -0.00002 0.00000 -0.00100 -0.00099 2.09331 A31 2.02729 0.00000 0.00000 0.00343 0.00346 2.03074 A32 2.06306 0.00002 0.00000 0.00014 0.00011 2.06317 A33 2.10609 0.00019 0.00000 0.00427 0.00428 2.11037 A34 2.10161 -0.00021 0.00000 -0.00476 -0.00474 2.09687 A35 2.06349 0.00003 0.00000 -0.00106 -0.00109 2.06240 A36 2.10759 -0.00004 0.00000 -0.00084 -0.00083 2.10677 A37 2.09987 0.00000 0.00000 0.00114 0.00115 2.10102 A38 1.98176 -0.00009 0.00000 0.00001 -0.00012 1.98165 A39 1.92206 0.00003 0.00000 -0.00124 -0.00120 1.92086 A40 1.87377 0.00003 0.00000 0.00297 0.00300 1.87677 A41 1.91979 0.00002 0.00000 -0.00260 -0.00258 1.91721 A42 1.90341 0.00005 0.00000 0.00125 0.00129 1.90470 A43 1.85833 -0.00003 0.00000 -0.00022 -0.00023 1.85809 A44 1.98245 -0.00002 0.00000 -0.00076 -0.00087 1.98158 A45 1.87691 -0.00011 0.00000 -0.00367 -0.00364 1.87327 A46 1.90261 0.00014 0.00000 0.00286 0.00289 1.90550 A47 1.91961 -0.00003 0.00000 -0.00170 -0.00166 1.91796 A48 1.85759 -0.00003 0.00000 -0.00005 -0.00007 1.85752 A49 3.90206 -0.00005 0.00000 -0.00247 -0.00252 3.89954 A50 2.16033 0.00002 0.00000 0.00252 0.00252 2.16285 D1 -0.00572 -0.00005 0.00000 -0.00450 -0.00448 -0.01019 D2 3.12675 -0.00002 0.00000 -0.00151 -0.00148 3.12527 D3 0.00769 0.00002 0.00000 0.00147 0.00144 0.00913 D4 -3.12724 0.00004 0.00000 0.00351 0.00347 -3.12378 D5 0.01016 0.00000 0.00000 -0.01562 -0.01562 -0.00547 D6 2.65481 -0.00004 0.00000 -0.01126 -0.01125 2.64355 D7 -1.75831 -0.00010 0.00000 -0.02461 -0.02458 -1.78289 D8 -2.64150 -0.00001 0.00000 -0.00921 -0.00923 -2.65073 D9 0.00315 -0.00004 0.00000 -0.00486 -0.00486 -0.00171 D10 1.87322 -0.00010 0.00000 -0.01820 -0.01818 1.85503 D11 1.78344 0.00004 0.00000 -0.01491 -0.01495 1.76849 D12 -1.85510 0.00000 0.00000 -0.01055 -0.01058 -1.86567 D13 0.01498 -0.00006 0.00000 -0.02390 -0.02390 -0.00893 D14 -0.00678 0.00001 0.00000 0.00227 0.00229 -0.00449 D15 3.12639 0.00000 0.00000 -0.00031 -0.00027 3.12612 D16 -2.69077 -0.00001 0.00000 0.00715 0.00713 -2.68364 D17 0.44240 -0.00002 0.00000 0.00457 0.00457 0.44697 D18 1.94875 -0.00003 0.00000 0.00016 0.00008 1.94883 D19 -1.20127 -0.00005 0.00000 -0.00241 -0.00248 -1.20375 D20 0.99008 0.00003 0.00000 0.02249 0.02247 1.01255 D21 -1.11855 0.00000 0.00000 0.01863 0.01865 -1.09991 D22 3.11537 -0.00001 0.00000 0.01761 0.01760 3.13297 D23 -3.06509 0.00005 0.00000 0.02331 0.02329 -3.04181 D24 1.10946 0.00002 0.00000 0.01945 0.01946 1.12892 D25 -0.93980 0.00001 0.00000 0.01843 0.01842 -0.92138 D26 -0.95593 0.00000 0.00000 0.02144 0.02144 -0.93448 D27 -3.06456 -0.00003 0.00000 0.01758 0.01762 -3.04694 D28 1.16937 -0.00004 0.00000 0.01656 0.01658 1.18594 D29 0.00146 0.00006 0.00000 0.00594 0.00593 0.00739 D30 -3.12861 0.00002 0.00000 0.00217 0.00214 -3.12646 D31 2.68053 0.00001 0.00000 0.00892 0.00893 2.68945 D32 -0.44954 -0.00004 0.00000 0.00515 0.00514 -0.44440 D33 -1.95380 0.00002 0.00000 0.00672 0.00679 -1.94702 D34 1.19932 -0.00002 0.00000 0.00294 0.00300 1.20232 D35 -1.01653 -0.00001 0.00000 0.01947 0.01950 -0.99703 D36 1.09538 0.00001 0.00000 0.01772 0.01770 1.11308 D37 -3.14043 0.00003 0.00000 0.02116 0.02117 -3.11926 D38 3.03860 0.00001 0.00000 0.01809 0.01810 3.05670 D39 -1.13268 0.00003 0.00000 0.01634 0.01631 -1.11637 D40 0.91470 0.00005 0.00000 0.01979 0.01978 0.93447 D41 0.93228 0.00001 0.00000 0.01617 0.01618 0.94847 D42 3.04419 0.00003 0.00000 0.01442 0.01439 3.05858 D43 -1.19162 0.00005 0.00000 0.01787 0.01786 -1.17376 D44 -1.14582 -0.00012 0.00000 -0.00635 -0.00630 -1.15213 D45 1.82776 -0.00014 0.00000 -0.00914 -0.00910 1.81866 D46 0.59122 0.00003 0.00000 -0.00368 -0.00370 0.58752 D47 -2.71838 0.00000 0.00000 -0.00647 -0.00650 -2.72488 D48 -2.95084 0.00001 0.00000 -0.00449 -0.00449 -2.95532 D49 0.02275 -0.00001 0.00000 -0.00727 -0.00729 0.01547 D50 1.18282 -0.00002 0.00000 0.01914 0.01910 1.20192 D51 -0.97871 0.00000 0.00000 0.02351 0.02349 -0.95522 D52 -2.99510 0.00001 0.00000 0.02277 0.02273 -2.97237 D53 -0.57576 0.00001 0.00000 0.02073 0.02072 -0.55504 D54 -2.73729 0.00003 0.00000 0.02510 0.02512 -2.71217 D55 1.52951 0.00004 0.00000 0.02435 0.02436 1.55387 D56 2.95167 0.00002 0.00000 0.02249 0.02246 2.97414 D57 0.79014 0.00004 0.00000 0.02686 0.02686 0.81700 D58 -1.22625 0.00005 0.00000 0.02611 0.02610 -1.20015 D59 1.15183 -0.00002 0.00000 -0.00284 -0.00288 1.14895 D60 -1.82285 0.00005 0.00000 0.00217 0.00213 -1.82071 D61 -0.58542 -0.00006 0.00000 -0.00496 -0.00495 -0.59037 D62 2.72309 0.00002 0.00000 0.00005 0.00006 2.72316 D63 2.95685 -0.00006 0.00000 -0.00658 -0.00658 2.95027 D64 -0.01782 0.00001 0.00000 -0.00157 -0.00157 -0.01939 D65 -1.20692 0.00010 0.00000 0.02097 0.02100 -1.18592 D66 2.96939 0.00000 0.00000 0.02040 0.02043 2.98983 D67 0.54975 0.00004 0.00000 0.02195 0.02195 0.57170 D68 -1.55712 -0.00005 0.00000 0.02139 0.02138 -1.53574 D69 -2.97768 0.00004 0.00000 0.02259 0.02260 -2.95509 D70 1.19863 -0.00005 0.00000 0.02202 0.02203 1.22066 D71 0.00200 0.00004 0.00000 -0.00377 -0.00377 -0.00177 D72 2.97744 -0.00004 0.00000 -0.00895 -0.00896 2.96848 D73 -2.97203 0.00002 0.00000 -0.00189 -0.00190 -2.97392 D74 0.00341 -0.00005 0.00000 -0.00707 -0.00708 -0.00368 D75 0.01685 0.00001 0.00000 -0.02781 -0.02780 -0.01095 D76 2.10920 -0.00004 0.00000 -0.03096 -0.03096 2.07824 D77 -2.14348 -0.00001 0.00000 -0.03033 -0.03032 -2.17380 D78 2.17962 -0.00001 0.00000 -0.03143 -0.03144 2.14817 D79 -2.01122 -0.00005 0.00000 -0.03458 -0.03460 -2.04582 D80 0.01929 -0.00002 0.00000 -0.03396 -0.03396 -0.01468 D81 -2.07163 0.00000 0.00000 -0.03245 -0.03244 -2.10407 D82 0.02073 -0.00005 0.00000 -0.03560 -0.03560 -0.01487 D83 2.05123 -0.00002 0.00000 -0.03497 -0.03496 2.01627 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.064195 0.001800 NO RMS Displacement 0.016886 0.001200 NO Predicted change in Energy=-2.236128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.353543 3.535742 -1.909207 2 6 0 -0.999221 1.739080 -0.420165 3 6 0 0.167104 2.528092 -0.411896 4 1 0 -1.052564 0.665607 -0.221895 5 1 0 1.180515 2.177467 -0.201333 6 6 0 -0.062279 3.654962 -1.357717 7 8 0 0.601666 4.605350 -1.739732 8 6 0 -1.951274 2.379560 -1.369676 9 8 0 -3.076889 2.120244 -1.764160 10 6 0 -2.031282 2.087969 1.446617 11 6 0 0.206851 3.622119 1.454632 12 6 0 -2.176746 3.465886 1.296738 13 6 0 -1.024632 4.255702 1.299727 14 1 0 -3.147565 3.905424 1.020643 15 1 0 -1.078479 5.319633 1.023412 16 6 0 -0.939870 1.542866 2.300599 17 6 0 0.314122 2.408555 2.311808 18 1 0 -0.680469 0.500521 1.974989 19 1 0 -1.339918 1.459122 3.349930 20 1 0 0.513524 2.757739 3.364634 21 1 0 1.203190 1.796404 2.006879 22 1 0 1.139910 4.183361 1.281999 23 1 0 -2.893777 1.423566 1.273286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360252 0.000000 3 C 2.360014 1.408163 0.000000 4 H 3.342946 1.092932 2.234399 0.000000 5 H 3.344129 2.234126 1.092830 2.696810 0.000000 6 C 1.409155 2.329693 1.488969 3.347686 2.250500 7 O 2.235090 3.538305 2.503396 4.534521 2.931953 8 C 1.408948 1.489359 2.329577 2.250048 3.348726 9 O 2.234859 2.503660 3.538141 2.931287 4.535547 10 C 3.717113 2.161422 2.912160 2.401027 3.611009 11 C 3.709138 2.918100 2.163885 3.624614 2.403593 12 C 3.310683 2.704843 3.048363 3.378104 3.895566 13 C 3.305114 3.048288 2.708232 3.899345 3.381555 14 H 3.455315 3.374071 3.864743 4.053312 4.817814 15 H 3.443571 3.861419 3.377023 4.817823 4.059096 16 C 4.676018 2.728475 3.090905 2.673061 3.340422 17 C 4.676390 3.104310 2.730287 3.365315 2.668317 18 H 4.975196 2.715215 3.244479 2.234280 3.318402 19 H 5.654296 3.795796 4.191079 3.670173 4.413623 20 H 5.648418 4.201281 3.799332 4.437661 3.673923 21 H 4.989781 3.277871 2.731174 3.366684 2.240965 22 H 4.101283 3.667118 2.560381 4.409448 2.495102 23 H 4.118480 2.560599 3.664534 2.490007 4.398037 6 7 8 9 10 6 C 0.000000 7 O 1.220654 0.000000 8 C 2.279275 3.407137 0.000000 9 O 3.407114 4.439382 1.220603 0.000000 10 C 3.767854 4.839673 2.832478 3.376895 0.000000 11 C 2.825387 3.365498 3.765391 4.837271 2.713469 12 C 3.398948 4.270608 2.888028 3.462673 1.393656 13 C 2.889466 3.464882 3.391796 4.261377 2.394574 14 H 3.903628 4.708109 3.077823 3.308623 2.175013 15 H 3.077915 3.311805 3.890073 4.690446 3.395671 16 C 4.314439 5.299001 3.897937 4.628442 1.489162 17 C 3.893664 4.617744 4.322751 5.309952 2.520367 18 H 4.630290 5.682662 4.041351 4.727321 2.150317 19 H 5.349393 6.290719 4.847230 5.441329 2.120386 20 H 4.841193 5.429178 5.350882 6.293011 3.256289 21 H 4.046746 4.721133 4.657449 5.713552 3.295560 22 H 2.948315 3.098167 4.454267 5.596153 3.804500 23 H 4.463036 5.605368 2.964369 3.121693 1.102440 11 12 13 14 15 11 C 0.000000 12 C 2.393924 0.000000 13 C 1.393547 1.396848 0.000000 14 H 3.394218 1.100869 2.169660 0.000000 15 H 2.172459 2.171929 1.100545 2.506214 0.000000 16 C 2.520699 2.497119 2.892820 3.477626 3.989284 17 C 1.489629 2.890110 2.495700 3.986351 3.474719 18 H 3.286713 3.390023 3.830902 4.311693 4.928260 19 H 3.265456 2.990482 3.481895 3.831130 4.514928 20 H 2.118799 3.466297 2.978868 4.496115 3.818257 21 H 2.151953 3.836071 3.392846 4.934541 4.311190 22 H 1.102449 3.393405 2.165824 4.304416 2.505840 23 H 3.805314 2.164660 3.393434 2.507560 4.305471 16 17 18 19 20 16 C 0.000000 17 C 1.523824 0.000000 18 H 1.122405 2.177901 0.000000 19 H 1.126120 2.171397 1.801180 0.000000 20 H 2.172658 1.127002 2.907192 2.263155 0.000000 21 H 2.177903 1.121675 2.286592 2.895677 1.800917 22 H 3.512157 2.211870 4.166213 4.224614 2.600408 23 H 2.210737 3.512741 2.498626 2.593876 4.214672 21 22 23 21 H 0.000000 22 H 2.495399 0.000000 23 H 4.178793 4.887451 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 2.152960 -0.005212 0.219328 2 6 0 0.279813 0.706054 -1.028153 3 6 0 0.275057 -0.702101 -1.028667 4 1 0 -0.133487 1.352236 -1.806697 5 1 0 -0.146912 -1.344540 -1.805514 6 6 0 1.462404 -1.142258 -0.245406 7 8 0 1.940529 -2.224180 0.055984 8 6 0 1.469255 1.137005 -0.242215 9 8 0 1.954666 2.215177 0.060758 10 6 0 -1.303932 1.359292 0.289714 11 6 0 -1.301186 -1.354144 0.302760 12 6 0 -0.844237 0.706616 1.432068 13 6 0 -0.841705 -0.690214 1.438563 14 1 0 -0.345974 1.264074 2.240081 15 1 0 -0.339818 -1.242121 2.247702 16 6 0 -2.400413 0.759730 -0.520136 17 6 0 -2.404060 -0.764026 -0.506205 18 1 0 -2.344986 1.131031 -1.577896 19 1 0 -3.375915 1.134979 -0.100933 20 1 0 -3.375426 -1.127899 -0.065549 21 1 0 -2.365973 -1.155367 -1.556708 22 1 0 -1.146668 -2.440909 0.200476 23 1 0 -1.156062 2.446501 0.182539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578960 0.8589343 0.6514515 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 468.6878056110 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) = -0.514929186710E-01 A.U. after 14 cycles Convg = 0.6314D-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 0.000091981 -0.000029271 0.000007740 2 6 -0.000385953 -0.000187408 0.000202137 3 6 0.000430512 0.000277602 0.000022161 4 1 -0.000049744 -0.000006584 0.000158358 5 1 0.000036166 0.000051610 0.000133127 6 6 -0.000090080 0.000255736 -0.000003041 7 8 -0.000071981 -0.000150032 -0.000027072 8 6 -0.000063290 -0.000008814 -0.000156451 9 8 0.000071495 0.000029212 0.000051627 10 6 -0.001206946 0.000865240 -0.000687482 11 6 -0.000171153 0.000519106 -0.000613444 12 6 -0.000115420 -0.000055169 0.000037636 13 6 0.000722920 -0.000219784 -0.000110239 14 1 -0.000038070 -0.000436353 0.000093101 15 1 -0.000047075 0.000062439 0.000078355 16 6 0.001130246 0.000006468 0.000432910 17 6 -0.000471514 -0.000218055 0.000851311 18 1 -0.000042542 -0.000140358 0.000065987 19 1 0.000096381 0.000076258 -0.000033423 20 1 -0.000220154 -0.000355951 -0.000354656 21 1 0.000344908 -0.000148169 -0.000200915 22 1 -0.000009721 -0.000053398 0.000092177 23 1 0.000059035 -0.000134326 -0.000039905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001206946 RMS 0.000337740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000952038 RMS 0.000150786 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 21 22 30 31 32 33 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 --- -0.06809 0.00025 0.00437 0.00766 0.00963 Eigenvalues --- 0.01119 0.01332 0.01600 0.01911 0.02048 Eigenvalues --- 0.02286 0.02579 0.02788 0.02891 0.03125 Eigenvalues --- 0.03287 0.03384 0.03469 0.03835 0.03854 Eigenvalues --- 0.04049 0.04339 0.04768 0.05058 0.05555 Eigenvalues --- 0.06050 0.06684 0.07513 0.07871 0.08711 Eigenvalues --- 0.09073 0.09785 0.10336 0.10891 0.11963 Eigenvalues --- 0.12574 0.13766 0.15421 0.16801 0.21929 Eigenvalues --- 0.25967 0.28331 0.28857 0.29518 0.30523 Eigenvalues --- 0.31290 0.32325 0.33261 0.33696 0.35453 Eigenvalues --- 0.35792 0.36391 0.36795 0.37901 0.40033 Eigenvalues --- 0.42333 0.48108 0.50347 0.51519 0.52068 Eigenvalues --- 0.82119 1.10800 1.11599 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 0.59685 0.54118 -0.16164 -0.14324 0.14261 D68 D62 D67 D61 D17 1 -0.13712 0.13278 -0.12967 0.12724 -0.11317 RFO step: Lambda0=7.272009636D-07 Lambda=-2.84614024D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542721 RMS(Int)= 0.00001825 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66292 -0.00006 0.00000 -0.00046 -0.00046 2.66245 R2 2.66253 0.00001 0.00000 0.00008 0.00008 2.66260 R3 2.66104 0.00046 0.00000 0.00083 0.00082 2.66187 R4 2.06534 0.00004 0.00000 -0.00001 -0.00001 2.06533 R5 2.81448 0.00005 0.00000 -0.00003 -0.00003 2.81445 R6 4.08450 -0.00020 0.00000 0.00503 0.00504 4.08953 R7 2.06515 0.00004 0.00000 0.00004 0.00004 2.06519 R8 2.81374 0.00009 0.00000 0.00047 0.00047 2.81422 R9 4.08915 -0.00023 0.00000 -0.00408 -0.00409 4.08506 R10 2.30670 -0.00015 0.00000 -0.00018 -0.00018 2.30652 R11 2.30660 -0.00009 0.00000 -0.00013 -0.00013 2.30647 R12 2.63363 -0.00048 0.00000 -0.00288 -0.00288 2.63075 R13 2.81411 0.00095 0.00000 0.00547 0.00547 2.81957 R14 2.08331 0.00004 0.00000 -0.00026 -0.00026 2.08305 R15 2.63342 -0.00026 0.00000 -0.00154 -0.00153 2.63189 R16 2.81499 0.00056 0.00000 0.00287 0.00287 2.81786 R17 2.08333 -0.00005 0.00000 -0.00024 -0.00024 2.08308 R18 2.63966 0.00044 0.00000 0.00098 0.00098 2.64064 R19 2.08034 -0.00016 0.00000 -0.00055 -0.00055 2.07979 R20 2.07973 0.00004 0.00000 0.00036 0.00036 2.08009 R21 2.87961 -0.00048 0.00000 -0.00296 -0.00296 2.87665 R22 2.12104 0.00010 0.00000 0.00040 0.00040 2.12144 R23 2.12806 -0.00007 0.00000 -0.00027 -0.00027 2.12779 R24 2.12972 -0.00048 0.00000 -0.00242 -0.00242 2.12730 R25 2.11966 0.00041 0.00000 0.00241 0.00241 2.12207 A1 1.88421 0.00010 0.00000 0.00028 0.00028 1.88449 A2 2.20148 0.00004 0.00000 0.00146 0.00145 2.20293 A3 1.86737 -0.00006 0.00000 -0.00013 -0.00013 1.86724 A4 1.87546 0.00004 0.00000 0.00033 0.00033 1.87579 A5 2.10231 0.00003 0.00000 0.00008 0.00008 2.10239 A6 1.54935 -0.00009 0.00000 -0.00647 -0.00646 1.54289 A7 1.74770 0.00007 0.00000 0.00419 0.00419 1.75189 A8 2.20115 0.00007 0.00000 0.00120 0.00120 2.20234 A9 1.86787 -0.00008 0.00000 -0.00018 -0.00018 1.86769 A10 1.87923 -0.00006 0.00000 0.00031 0.00030 1.87953 A11 2.10374 0.00003 0.00000 0.00040 0.00040 2.10414 A12 1.54977 -0.00009 0.00000 -0.00423 -0.00423 1.54555 A13 1.73972 0.00013 0.00000 0.00157 0.00157 1.74129 A14 1.90259 0.00002 0.00000 0.00001 0.00001 1.90260 A15 2.02841 -0.00004 0.00000 0.00011 0.00011 2.02852 A16 2.35216 0.00002 0.00000 -0.00012 -0.00012 2.35204 A17 1.90269 0.00002 0.00000 0.00005 0.00005 1.90274 A18 2.02840 0.00000 0.00000 0.00004 0.00004 2.02845 A19 2.35205 -0.00002 0.00000 -0.00009 -0.00009 2.35196 A20 1.68761 0.00009 0.00000 0.00028 0.00028 1.68789 A21 1.65715 -0.00019 0.00000 -0.00673 -0.00672 1.65043 A22 1.71176 0.00003 0.00000 -0.00031 -0.00033 1.71143 A23 2.09449 -0.00004 0.00000 0.00038 0.00036 2.09485 A24 2.09127 0.00007 0.00000 0.00518 0.00518 2.09645 A25 2.02968 0.00000 0.00000 -0.00301 -0.00302 2.02665 A26 1.68882 0.00003 0.00000 0.00097 0.00098 1.68980 A27 1.65669 -0.00007 0.00000 -0.00005 -0.00006 1.65664 A28 1.70910 0.00003 0.00000 0.00058 0.00058 1.70968 A29 2.09208 -0.00002 0.00000 -0.00126 -0.00126 2.09082 A30 2.09331 0.00004 0.00000 0.00214 0.00214 2.09545 A31 2.03074 -0.00003 0.00000 -0.00150 -0.00149 2.02925 A32 2.06317 -0.00001 0.00000 0.00069 0.00068 2.06386 A33 2.11037 -0.00042 0.00000 -0.00496 -0.00496 2.10541 A34 2.09687 0.00043 0.00000 0.00461 0.00461 2.10148 A35 2.06240 0.00009 0.00000 0.00136 0.00136 2.06375 A36 2.10677 0.00000 0.00000 0.00080 0.00080 2.10756 A37 2.10102 -0.00007 0.00000 -0.00142 -0.00143 2.09959 A38 1.98165 0.00004 0.00000 0.00104 0.00101 1.98266 A39 1.92086 -0.00004 0.00000 -0.00024 -0.00024 1.92062 A40 1.87677 0.00005 0.00000 -0.00067 -0.00067 1.87610 A41 1.91721 0.00006 0.00000 0.00235 0.00236 1.91957 A42 1.90470 -0.00011 0.00000 -0.00105 -0.00105 1.90365 A43 1.85809 -0.00001 0.00000 -0.00169 -0.00169 1.85640 A44 1.98158 0.00002 0.00000 0.00017 0.00014 1.98172 A45 1.87327 0.00019 0.00000 0.00233 0.00233 1.87560 A46 1.90550 -0.00022 0.00000 -0.00315 -0.00314 1.90236 A47 1.91796 0.00007 0.00000 0.00206 0.00207 1.92003 A48 1.85752 0.00004 0.00000 0.00044 0.00044 1.85795 A49 3.89954 0.00009 0.00000 0.00223 0.00222 3.90175 A50 2.16285 -0.00006 0.00000 -0.00074 -0.00074 2.16211 D1 -0.01019 0.00003 0.00000 0.00284 0.00284 -0.00735 D2 3.12527 -0.00001 0.00000 0.00200 0.00200 3.12728 D3 0.00913 -0.00001 0.00000 -0.00301 -0.00301 0.00612 D4 -3.12378 -0.00002 0.00000 -0.00374 -0.00374 -3.12752 D5 -0.00547 0.00000 0.00000 -0.00043 -0.00043 -0.00590 D6 2.64355 0.00004 0.00000 0.00254 0.00254 2.64610 D7 -1.78289 0.00013 0.00000 0.00436 0.00436 -1.77852 D8 -2.65073 0.00000 0.00000 -0.00324 -0.00324 -2.65397 D9 -0.00171 0.00004 0.00000 -0.00027 -0.00027 -0.00198 D10 1.85503 0.00013 0.00000 0.00155 0.00155 1.85659 D11 1.76849 -0.00007 0.00000 -0.00804 -0.00805 1.76044 D12 -1.86567 -0.00003 0.00000 -0.00507 -0.00507 -1.87075 D13 -0.00893 0.00006 0.00000 -0.00325 -0.00325 -0.01218 D14 -0.00449 -0.00002 0.00000 0.00203 0.00203 -0.00247 D15 3.12612 -0.00001 0.00000 0.00296 0.00295 3.12907 D16 -2.68364 -0.00002 0.00000 -0.00107 -0.00106 -2.68470 D17 0.44697 -0.00001 0.00000 -0.00014 -0.00014 0.44684 D18 1.94883 0.00003 0.00000 0.00403 0.00403 1.95286 D19 -1.20375 0.00005 0.00000 0.00496 0.00496 -1.19879 D20 1.01255 -0.00007 0.00000 0.00108 0.00108 1.01362 D21 -1.09991 -0.00001 0.00000 0.00192 0.00192 -1.09799 D22 3.13297 0.00003 0.00000 0.00643 0.00643 3.13941 D23 -3.04181 -0.00006 0.00000 0.00025 0.00025 -3.04156 D24 1.12892 0.00001 0.00000 0.00108 0.00109 1.13002 D25 -0.92138 0.00004 0.00000 0.00560 0.00561 -0.91578 D26 -0.93448 -0.00004 0.00000 -0.00060 -0.00060 -0.93509 D27 -3.04694 0.00002 0.00000 0.00024 0.00024 -3.04670 D28 1.18594 0.00006 0.00000 0.00476 0.00475 1.19070 D29 0.00739 -0.00004 0.00000 -0.00157 -0.00157 0.00581 D30 -3.12646 0.00001 0.00000 -0.00052 -0.00052 -3.12698 D31 2.68945 0.00001 0.00000 0.00148 0.00148 2.69094 D32 -0.44440 0.00006 0.00000 0.00254 0.00254 -0.44186 D33 -1.94702 -0.00001 0.00000 -0.00248 -0.00247 -1.94949 D34 1.20232 0.00004 0.00000 -0.00142 -0.00142 1.20090 D35 -0.99703 0.00006 0.00000 0.00415 0.00415 -0.99288 D36 1.11308 0.00004 0.00000 0.00302 0.00301 1.11610 D37 -3.11926 0.00000 0.00000 0.00157 0.00157 -3.11769 D38 3.05670 0.00004 0.00000 0.00443 0.00443 3.06112 D39 -1.11637 0.00001 0.00000 0.00330 0.00329 -1.11308 D40 0.93447 -0.00002 0.00000 0.00185 0.00185 0.93632 D41 0.94847 0.00001 0.00000 0.00469 0.00469 0.95315 D42 3.05858 -0.00001 0.00000 0.00356 0.00355 3.06213 D43 -1.17376 -0.00005 0.00000 0.00211 0.00211 -1.17165 D44 -1.15213 0.00010 0.00000 0.00551 0.00550 -1.14662 D45 1.81866 0.00014 0.00000 0.00822 0.00821 1.82687 D46 0.58752 -0.00009 0.00000 -0.00215 -0.00215 0.58537 D47 -2.72488 -0.00004 0.00000 0.00057 0.00056 -2.72432 D48 -2.95532 -0.00002 0.00000 0.00437 0.00438 -2.95094 D49 0.01547 0.00003 0.00000 0.00708 0.00709 0.02255 D50 1.20192 0.00006 0.00000 0.00771 0.00771 1.20963 D51 -0.95522 -0.00002 0.00000 0.00407 0.00407 -0.95115 D52 -2.97237 -0.00002 0.00000 0.00657 0.00656 -2.96580 D53 -0.55504 0.00008 0.00000 0.01137 0.01137 -0.54367 D54 -2.71217 0.00000 0.00000 0.00772 0.00772 -2.70445 D55 1.55387 0.00000 0.00000 0.01023 0.01022 1.56409 D56 2.97414 0.00000 0.00000 0.00328 0.00329 2.97743 D57 0.81700 -0.00009 0.00000 -0.00037 -0.00035 0.81665 D58 -1.20015 -0.00008 0.00000 0.00214 0.00215 -1.19800 D59 1.14895 0.00001 0.00000 0.00314 0.00314 1.15209 D60 -1.82071 -0.00006 0.00000 -0.00152 -0.00153 -1.82225 D61 -0.59037 0.00007 0.00000 0.00289 0.00289 -0.58747 D62 2.72316 0.00000 0.00000 -0.00178 -0.00178 2.72138 D63 2.95027 0.00008 0.00000 0.00499 0.00499 2.95526 D64 -0.01939 0.00001 0.00000 0.00032 0.00032 -0.01907 D65 -1.18592 -0.00007 0.00000 0.00541 0.00540 -1.18051 D66 2.98983 0.00006 0.00000 0.00764 0.00765 2.99747 D67 0.57170 -0.00008 0.00000 0.00627 0.00626 0.57796 D68 -1.53574 0.00006 0.00000 0.00850 0.00850 -1.52723 D69 -2.95509 -0.00007 0.00000 0.00505 0.00505 -2.95004 D70 1.22066 0.00007 0.00000 0.00729 0.00729 1.22795 D71 -0.00177 -0.00003 0.00000 -0.00520 -0.00520 -0.00697 D72 2.96848 0.00004 0.00000 -0.00032 -0.00032 2.96816 D73 -2.97392 0.00000 0.00000 -0.00693 -0.00693 -2.98086 D74 -0.00368 0.00008 0.00000 -0.00205 -0.00206 -0.00573 D75 -0.01095 -0.00003 0.00000 -0.01270 -0.01270 -0.02365 D76 2.07824 0.00006 0.00000 -0.01185 -0.01185 2.06640 D77 -2.17380 0.00003 0.00000 -0.01196 -0.01196 -2.18576 D78 2.14817 -0.00001 0.00000 -0.01048 -0.01047 2.13770 D79 -2.04582 0.00009 0.00000 -0.00962 -0.00962 -2.05544 D80 -0.01468 0.00006 0.00000 -0.00973 -0.00973 -0.02441 D81 -2.10407 -0.00005 0.00000 -0.01178 -0.01178 -2.11584 D82 -0.01487 0.00005 0.00000 -0.01093 -0.01092 -0.02580 D83 2.01627 0.00002 0.00000 -0.01104 -0.01104 2.00523 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.024339 0.001800 NO RMS Displacement 0.005428 0.001200 NO Predicted change in Energy=-1.390902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.347344 3.532748 -1.916652 2 6 0 -1.002294 1.741015 -0.419412 3 6 0 0.166250 2.527511 -0.410570 4 1 0 -1.060600 0.668786 -0.215908 5 1 0 1.178374 2.176863 -0.193836 6 6 0 -0.058223 3.651993 -1.360797 7 8 0 0.608732 4.599764 -1.743758 8 6 0 -1.950306 2.381067 -1.373219 9 8 0 -3.076475 2.124701 -1.767834 10 6 0 -2.034948 2.090426 1.450029 11 6 0 0.206093 3.623767 1.452138 12 6 0 -2.178679 3.467140 1.301590 13 6 0 -1.025291 4.256013 1.298272 14 1 0 -3.152811 3.903573 1.033522 15 1 0 -1.081071 5.320053 1.022007 16 6 0 -0.936085 1.541494 2.297023 17 6 0 0.313691 2.410457 2.312268 18 1 0 -0.676207 0.501500 1.963631 19 1 0 -1.332261 1.448377 3.346880 20 1 0 0.504942 2.758863 3.365493 21 1 0 1.208305 1.802203 2.011087 22 1 0 1.139730 4.183841 1.279651 23 1 0 -2.895150 1.422815 1.278507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360316 0.000000 3 C 2.360031 1.408599 0.000000 4 H 3.343206 1.092927 2.235601 0.000000 5 H 3.344513 2.235210 1.092851 2.699590 0.000000 6 C 1.408910 2.330088 1.489220 3.348888 2.250995 7 O 2.234871 3.538607 2.503480 4.535811 2.932098 8 C 1.408990 1.489342 2.329796 2.250078 3.349818 9 O 2.234869 2.503534 3.538318 2.931198 4.536953 10 C 3.726611 2.164087 2.915158 2.397032 3.610430 11 C 3.710822 2.916788 2.161723 3.621988 2.397518 12 C 3.324531 2.706518 3.051736 3.373972 3.894987 13 C 3.310976 3.045682 2.706960 3.893865 3.377187 14 H 3.478613 3.378224 3.872353 4.049972 4.821525 15 H 3.449794 3.859197 3.377333 4.813225 4.057464 16 C 4.678598 2.724557 3.085196 2.663070 3.328515 17 C 4.679993 3.105165 2.729339 3.363594 2.661353 18 H 4.969455 2.705851 3.232845 2.219489 3.301663 19 H 5.661236 3.792027 4.186705 3.657187 4.401210 20 H 5.650744 4.199200 3.798274 4.432355 3.668931 21 H 4.995323 3.286003 2.734296 3.375213 2.236727 22 H 4.101928 3.666399 2.558894 4.408373 2.490104 23 H 4.129959 2.562632 3.666812 2.483427 4.396588 6 7 8 9 10 6 C 0.000000 7 O 1.220557 0.000000 8 C 2.279339 3.407139 0.000000 9 O 3.407074 4.439287 1.220534 0.000000 10 C 3.774477 4.846246 2.839431 3.382396 0.000000 11 C 2.825467 3.365775 3.765236 4.836391 2.715401 12 C 3.408638 4.280963 2.895913 3.468364 1.392133 13 C 2.893217 3.470179 3.392335 4.260382 2.394202 14 H 3.920782 4.727280 3.091350 3.319309 2.170391 15 H 3.083245 3.320197 3.889771 4.687763 3.394639 16 C 4.313292 5.297866 3.899257 4.630817 1.492054 17 C 3.895014 4.618600 4.325432 5.312450 2.522297 18 H 4.621615 5.673762 4.036170 4.724395 2.152824 19 H 5.351758 6.293909 4.850899 5.446099 2.122272 20 H 4.842793 5.431771 5.350361 6.291245 3.250669 21 H 4.049124 4.720666 4.665343 5.722202 3.304020 22 H 2.947867 3.097734 4.453766 5.594963 3.806572 23 H 4.470270 5.612867 2.973655 3.131408 1.102303 11 12 13 14 15 11 C 0.000000 12 C 2.394647 0.000000 13 C 1.392738 1.397367 0.000000 14 H 3.396435 1.100576 2.172705 0.000000 15 H 2.172371 2.171680 1.100734 2.509712 0.000000 16 C 2.520766 2.498608 2.893800 3.477029 3.990514 17 C 1.491148 2.889630 2.495424 3.985126 3.475038 18 H 3.284604 3.389800 3.828960 4.309614 4.926360 19 H 3.269388 2.995837 3.489104 3.833277 4.523053 20 H 2.120918 3.458782 2.975983 4.486380 3.816681 21 H 2.152892 3.840190 3.393853 4.938696 4.312168 22 H 1.102321 3.394993 2.166303 4.308716 2.507851 23 H 3.806842 2.166363 3.394669 2.506106 4.306407 16 17 18 19 20 16 C 0.000000 17 C 1.522258 0.000000 18 H 1.122619 2.178431 0.000000 19 H 1.125978 2.169142 1.800100 0.000000 20 H 2.167988 1.125720 2.907923 2.256775 0.000000 21 H 2.179022 1.122950 2.290298 2.892060 1.801203 22 H 3.510847 2.212132 4.162341 4.226929 2.604659 23 H 2.211198 3.512942 2.498385 2.592575 4.207275 21 22 23 21 H 0.000000 22 H 2.492368 0.000000 23 H 4.185565 4.889123 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 2.157153 -0.004113 0.216040 2 6 0 0.279455 0.705574 -1.025606 3 6 0 0.275351 -0.703019 -1.024967 4 1 0 -0.137604 1.352214 -1.801755 5 1 0 -0.150190 -1.347345 -1.798326 6 6 0 1.465108 -1.141808 -0.244123 7 8 0 1.944248 -2.223152 0.057339 8 6 0 1.470464 1.137524 -0.242629 9 8 0 1.954635 2.216122 0.060534 10 6 0 -1.309797 1.360642 0.289094 11 6 0 -1.297986 -1.354677 0.306574 12 6 0 -0.852932 0.711302 1.432626 13 6 0 -0.842654 -0.686007 1.440272 14 1 0 -0.364779 1.276367 2.241129 15 1 0 -0.341057 -1.233204 2.253039 16 6 0 -2.399160 0.753030 -0.529637 17 6 0 -2.403227 -0.769027 -0.505200 18 1 0 -2.334565 1.119550 -1.588771 19 1 0 -3.378945 1.130132 -0.122647 20 1 0 -3.374202 -1.125801 -0.061168 21 1 0 -2.366400 -1.170253 -1.553378 22 1 0 -1.142185 -2.441343 0.206600 23 1 0 -1.166086 2.447622 0.175544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575694 0.8576969 0.6507225 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 468.5817260735 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) = -0.514904980091E-01 A.U. after 13 cycles Convg = 0.7614D-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 -0.000073185 0.000042913 0.000031098 2 6 0.000461464 0.000212038 -0.000297023 3 6 -0.000410365 -0.000300069 -0.000207413 4 1 0.000061079 -0.000000768 -0.000049989 5 1 0.000017938 -0.000084295 -0.000078717 6 6 -0.000088062 -0.000063866 0.000068764 7 8 0.000042236 -0.000008805 -0.000049977 8 6 0.000070899 -0.000012622 0.000078153 9 8 0.000010815 -0.000007586 -0.000043519 10 6 0.001093443 -0.001068192 0.000812494 11 6 0.000047537 -0.000324858 0.000544963 12 6 -0.000261950 0.000119409 -0.000046069 13 6 0.000014104 0.000381683 0.000172691 14 1 0.000044408 0.000191711 -0.000157775 15 1 0.000021326 -0.000058022 -0.000016484 16 6 -0.001008769 0.000018550 -0.000463399 17 6 0.000383335 0.000206923 -0.000575979 18 1 -0.000014730 0.000090997 -0.000000857 19 1 -0.000105635 0.000085556 0.000024491 20 1 0.000200681 0.000200589 0.000186920 21 1 -0.000354196 0.000154652 0.000041403 22 1 -0.000052633 0.000063904 0.000016636 23 1 -0.000099740 0.000160156 0.000009589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093443 RMS 0.000307657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000995184 RMS 0.000132252 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 21 22 30 31 32 33 36 37 38 39 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 --- -0.06852 -0.00342 0.00397 0.00778 0.00955 Eigenvalues --- 0.01159 0.01376 0.01600 0.01915 0.02059 Eigenvalues --- 0.02299 0.02614 0.02764 0.02955 0.03127 Eigenvalues --- 0.03298 0.03390 0.03532 0.03844 0.03913 Eigenvalues --- 0.04055 0.04375 0.04774 0.05058 0.05551 Eigenvalues --- 0.06060 0.06980 0.07503 0.07916 0.08729 Eigenvalues --- 0.09091 0.09840 0.10363 0.10890 0.12047 Eigenvalues --- 0.12573 0.13767 0.15422 0.16824 0.21932 Eigenvalues --- 0.25967 0.28442 0.28938 0.29599 0.30698 Eigenvalues --- 0.31301 0.32329 0.33260 0.33696 0.35468 Eigenvalues --- 0.35811 0.36415 0.36910 0.38043 0.40129 Eigenvalues --- 0.42371 0.48157 0.50467 0.51578 0.52095 Eigenvalues --- 0.82011 1.10800 1.11601 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 0.58791 0.54876 -0.16083 -0.14367 0.14306 D62 D61 D68 D53 D67 1 0.12783 0.12779 -0.11805 0.11420 -0.11381 RFO step: Lambda0=1.718567230D-06 Lambda=-3.42245542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06378770 RMS(Int)= 0.00268325 Iteration 2 RMS(Cart)= 0.00322065 RMS(Int)= 0.00067966 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00067965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66245 -0.00002 0.00000 0.00222 0.00253 2.66498 R2 2.66260 -0.00005 0.00000 -0.00040 -0.00010 2.66251 R3 2.66187 -0.00046 0.00000 0.00266 0.00199 2.66386 R4 2.06533 -0.00001 0.00000 -0.00019 -0.00019 2.06514 R5 2.81445 -0.00004 0.00000 0.00159 0.00147 2.81592 R6 4.08953 0.00027 0.00000 -0.02108 -0.02129 4.06824 R7 2.06519 0.00003 0.00000 -0.00187 -0.00187 2.06332 R8 2.81422 -0.00003 0.00000 -0.00245 -0.00256 2.81166 R9 4.08506 0.00035 0.00000 0.03535 0.03538 4.12044 R10 2.30652 0.00003 0.00000 -0.00035 -0.00035 2.30617 R11 2.30647 0.00001 0.00000 0.00007 0.00007 2.30655 R12 2.63075 0.00049 0.00000 -0.01005 -0.00976 2.62099 R13 2.81957 -0.00100 0.00000 0.02609 0.02618 2.84575 R14 2.08305 -0.00002 0.00000 -0.00027 -0.00027 2.08278 R15 2.63189 0.00001 0.00000 -0.00643 -0.00632 2.62557 R16 2.81786 -0.00047 0.00000 0.00775 0.00753 2.82539 R17 2.08308 -0.00001 0.00000 -0.00036 -0.00036 2.08272 R18 2.64064 0.00004 0.00000 0.00494 0.00537 2.64601 R19 2.07979 0.00008 0.00000 -0.00116 -0.00116 2.07862 R20 2.08009 -0.00005 0.00000 0.00183 0.00183 2.08192 R21 2.87665 0.00041 0.00000 -0.01003 -0.01014 2.86651 R22 2.12144 -0.00009 0.00000 -0.00026 -0.00026 2.12119 R23 2.12779 0.00005 0.00000 -0.00147 -0.00147 2.12632 R24 2.12730 0.00027 0.00000 -0.00726 -0.00726 2.12004 R25 2.12207 -0.00038 0.00000 0.01174 0.01174 2.13380 A1 1.88449 -0.00011 0.00000 0.00143 0.00151 1.88599 A2 2.20293 -0.00004 0.00000 0.00223 0.00207 2.20500 A3 1.86724 0.00004 0.00000 -0.00091 -0.00073 1.86651 A4 1.87579 0.00000 0.00000 0.01729 0.01621 1.89199 A5 2.10239 0.00000 0.00000 0.00535 0.00531 2.10770 A6 1.54289 0.00003 0.00000 -0.00280 -0.00258 1.54030 A7 1.75189 -0.00003 0.00000 -0.02953 -0.02877 1.72312 A8 2.20234 -0.00010 0.00000 0.01457 0.01391 2.21625 A9 1.86769 0.00005 0.00000 0.00141 0.00165 1.86934 A10 1.87953 0.00006 0.00000 -0.01667 -0.01748 1.86205 A11 2.10414 0.00002 0.00000 -0.00452 -0.00438 2.09975 A12 1.54555 0.00007 0.00000 -0.02565 -0.02509 1.52046 A13 1.74129 -0.00009 0.00000 0.02230 0.02275 1.76404 A14 1.90260 0.00000 0.00000 -0.00114 -0.00148 1.90111 A15 2.02852 0.00001 0.00000 -0.00092 -0.00074 2.02778 A16 2.35204 -0.00001 0.00000 0.00204 0.00221 2.35425 A17 1.90274 0.00002 0.00000 -0.00082 -0.00118 1.90156 A18 2.02845 -0.00003 0.00000 0.00266 0.00284 2.03128 A19 2.35196 0.00001 0.00000 -0.00187 -0.00170 2.35027 A20 1.68789 -0.00009 0.00000 0.01491 0.01541 1.70330 A21 1.65043 0.00014 0.00000 0.01914 0.01862 1.66905 A22 1.71143 0.00000 0.00000 -0.00777 -0.00761 1.70382 A23 2.09485 0.00003 0.00000 -0.01953 -0.02075 2.07410 A24 2.09645 -0.00009 0.00000 0.01592 0.01595 2.11241 A25 2.02665 0.00004 0.00000 -0.00677 -0.00596 2.02069 A26 1.68980 0.00002 0.00000 -0.00751 -0.00701 1.68279 A27 1.65664 -0.00002 0.00000 -0.03138 -0.03185 1.62479 A28 1.70968 0.00002 0.00000 0.00472 0.00475 1.71443 A29 2.09082 0.00003 0.00000 0.01742 0.01578 2.10660 A30 2.09545 -0.00009 0.00000 0.00328 0.00346 2.09891 A31 2.02925 0.00005 0.00000 -0.00747 -0.00667 2.02258 A32 2.06386 -0.00003 0.00000 -0.00409 -0.00479 2.05907 A33 2.10541 0.00022 0.00000 -0.00442 -0.00414 2.10128 A34 2.10148 -0.00019 0.00000 0.00630 0.00664 2.10812 A35 2.06375 -0.00012 0.00000 0.00852 0.00767 2.07143 A36 2.10756 0.00003 0.00000 -0.00133 -0.00090 2.10666 A37 2.09959 0.00007 0.00000 -0.00745 -0.00702 2.09257 A38 1.98266 0.00001 0.00000 -0.00013 -0.00427 1.97839 A39 1.92062 -0.00002 0.00000 0.00547 0.00693 1.92755 A40 1.87610 -0.00005 0.00000 -0.01548 -0.01445 1.86165 A41 1.91957 -0.00003 0.00000 0.00553 0.00665 1.92622 A42 1.90365 0.00006 0.00000 -0.00044 0.00074 1.90439 A43 1.85640 0.00004 0.00000 0.00486 0.00426 1.86067 A44 1.98172 0.00004 0.00000 0.00353 -0.00010 1.98162 A45 1.87560 -0.00016 0.00000 0.01541 0.01656 1.89216 A46 1.90236 0.00016 0.00000 -0.00322 -0.00243 1.89993 A47 1.92003 -0.00010 0.00000 0.00376 0.00541 1.92544 A48 1.85795 0.00001 0.00000 -0.01016 -0.01087 1.84708 A49 3.90175 -0.00006 0.00000 0.00729 0.00531 3.90706 A50 2.16211 0.00002 0.00000 -0.00759 -0.00780 2.15431 D1 -0.00735 -0.00004 0.00000 -0.00348 -0.00337 -0.01072 D2 3.12728 -0.00005 0.00000 -0.00563 -0.00550 3.12177 D3 0.00612 0.00003 0.00000 0.01406 0.01393 0.02005 D4 -3.12752 0.00004 0.00000 0.01711 0.01690 -3.11062 D5 -0.00590 0.00001 0.00000 0.01034 0.01016 0.00426 D6 2.64610 -0.00002 0.00000 0.03211 0.03226 2.67836 D7 -1.77852 -0.00008 0.00000 0.05097 0.05131 -1.72722 D8 -2.65397 0.00002 0.00000 -0.00484 -0.00519 -2.65916 D9 -0.00198 -0.00002 0.00000 0.01694 0.01692 0.01494 D10 1.85659 -0.00008 0.00000 0.03579 0.03596 1.89255 D11 1.76044 0.00003 0.00000 0.02166 0.02092 1.78137 D12 -1.87075 0.00000 0.00000 0.04343 0.04303 -1.82772 D13 -0.01218 -0.00006 0.00000 0.06229 0.06207 0.04989 D14 -0.00247 -0.00001 0.00000 -0.01971 -0.01959 -0.02206 D15 3.12907 -0.00002 0.00000 -0.02353 -0.02329 3.10578 D16 -2.68470 0.00001 0.00000 -0.03292 -0.03294 -2.71764 D17 0.44684 0.00000 0.00000 -0.03673 -0.03664 0.41020 D18 1.95286 -0.00001 0.00000 -0.01300 -0.01361 1.93924 D19 -1.19879 -0.00002 0.00000 -0.01682 -0.01731 -1.21610 D20 1.01362 0.00006 0.00000 -0.05367 -0.05370 0.95992 D21 -1.09799 0.00002 0.00000 -0.03973 -0.03890 -1.13688 D22 3.13941 -0.00005 0.00000 -0.03537 -0.03522 3.10418 D23 -3.04156 0.00003 0.00000 -0.04875 -0.04902 -3.09057 D24 1.13002 -0.00001 0.00000 -0.03482 -0.03421 1.09581 D25 -0.91578 -0.00008 0.00000 -0.03046 -0.03054 -0.94631 D26 -0.93509 0.00003 0.00000 -0.04609 -0.04598 -0.98107 D27 -3.04670 -0.00001 0.00000 -0.03216 -0.03118 -3.07788 D28 1.19070 -0.00008 0.00000 -0.02780 -0.02751 1.16319 D29 0.00581 0.00004 0.00000 -0.00894 -0.00899 -0.00318 D30 -3.12698 0.00006 0.00000 -0.00619 -0.00626 -3.13325 D31 2.69094 -0.00004 0.00000 0.01768 0.01736 2.70829 D32 -0.44186 -0.00002 0.00000 0.02042 0.02009 -0.42177 D33 -1.94949 -0.00001 0.00000 -0.00011 0.00042 -1.94907 D34 1.20090 0.00001 0.00000 0.00264 0.00315 1.20405 D35 -0.99288 -0.00012 0.00000 -0.04599 -0.04581 -1.03869 D36 1.11610 -0.00009 0.00000 -0.03547 -0.03646 1.07963 D37 -3.11769 -0.00004 0.00000 -0.04867 -0.04878 3.11672 D38 3.06112 -0.00005 0.00000 -0.04819 -0.04817 3.01295 D39 -1.11308 -0.00002 0.00000 -0.03767 -0.03882 -1.15190 D40 0.93632 0.00003 0.00000 -0.05086 -0.05114 0.88518 D41 0.95315 -0.00008 0.00000 -0.04047 -0.04038 0.91278 D42 3.06213 -0.00005 0.00000 -0.02995 -0.03103 3.03110 D43 -1.17165 0.00000 0.00000 -0.04314 -0.04335 -1.21500 D44 -1.14662 -0.00009 0.00000 -0.00383 -0.00348 -1.15011 D45 1.82687 -0.00012 0.00000 -0.01800 -0.01747 1.80940 D46 0.58537 0.00002 0.00000 0.02351 0.02277 0.60814 D47 -2.72432 0.00000 0.00000 0.00933 0.00879 -2.71553 D48 -2.95094 -0.00002 0.00000 -0.00805 -0.00856 -2.95950 D49 0.02255 -0.00005 0.00000 -0.02222 -0.02255 0.00001 D50 1.20963 -0.00009 0.00000 -0.09802 -0.09837 1.11126 D51 -0.95115 -0.00004 0.00000 -0.10939 -0.10934 -1.06049 D52 -2.96580 -0.00004 0.00000 -0.10944 -0.10995 -3.07575 D53 -0.54367 -0.00008 0.00000 -0.12333 -0.12317 -0.66684 D54 -2.70445 -0.00002 0.00000 -0.13470 -0.13414 -2.83859 D55 1.56409 -0.00003 0.00000 -0.13475 -0.13475 1.42934 D56 2.97743 -0.00001 0.00000 -0.09812 -0.09850 2.87893 D57 0.81665 0.00005 0.00000 -0.10949 -0.10947 0.70718 D58 -1.19800 0.00004 0.00000 -0.10954 -0.11008 -1.30808 D59 1.15209 -0.00006 0.00000 -0.00984 -0.01011 1.14198 D60 -1.82225 0.00002 0.00000 -0.00733 -0.00776 -1.83001 D61 -0.58747 -0.00005 0.00000 0.02766 0.02835 -0.55912 D62 2.72138 0.00002 0.00000 0.03018 0.03070 2.75208 D63 2.95526 -0.00004 0.00000 -0.00809 -0.00797 2.94729 D64 -0.01907 0.00003 0.00000 -0.00557 -0.00562 -0.02470 D65 -1.18051 0.00004 0.00000 -0.10430 -0.10418 -1.28470 D66 2.99747 -0.00007 0.00000 -0.11314 -0.11266 2.88481 D67 0.57796 0.00006 0.00000 -0.12846 -0.12890 0.44907 D68 -1.52723 -0.00005 0.00000 -0.13730 -0.13737 -1.66461 D69 -2.95004 0.00002 0.00000 -0.09190 -0.09210 -3.04214 D70 1.22795 -0.00009 0.00000 -0.10073 -0.10057 1.12738 D71 -0.00697 0.00008 0.00000 0.02062 0.02048 0.01351 D72 2.96816 0.00001 0.00000 0.01872 0.01874 2.98690 D73 -2.98086 0.00007 0.00000 0.03583 0.03561 -2.94525 D74 -0.00573 -0.00001 0.00000 0.03392 0.03387 0.02814 D75 -0.02365 0.00008 0.00000 0.16354 0.16338 0.13973 D76 2.06640 0.00001 0.00000 0.18311 0.18264 2.24904 D77 -2.18576 0.00005 0.00000 0.17113 0.17118 -2.01458 D78 2.13770 0.00003 0.00000 0.17488 0.17450 2.31220 D79 -2.05544 -0.00004 0.00000 0.19444 0.19376 -1.86168 D80 -0.02441 0.00000 0.00000 0.18247 0.18230 0.15790 D81 -2.11584 0.00009 0.00000 0.18360 0.18388 -1.93196 D82 -0.02580 0.00002 0.00000 0.20317 0.20314 0.17734 D83 2.00523 0.00006 0.00000 0.19119 0.19169 2.19692 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.291576 0.001800 NO RMS Displacement 0.063734 0.001200 NO Predicted change in Energy=-1.011007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.377419 3.515474 -1.911618 2 6 0 -0.963012 1.741721 -0.411172 3 6 0 0.182650 2.562994 -0.420771 4 1 0 -0.992552 0.674192 -0.179262 5 1 0 1.209149 2.260966 -0.203433 6 6 0 -0.087244 3.679587 -1.366353 7 8 0 0.542739 4.649366 -1.756172 8 6 0 -1.934787 2.340779 -1.368903 9 8 0 -3.046971 2.033894 -1.767231 10 6 0 -2.041857 2.101481 1.416753 11 6 0 0.208311 3.624149 1.483864 12 6 0 -2.178208 3.475113 1.281742 13 6 0 -1.017965 4.257761 1.325131 14 1 0 -3.140583 3.911483 0.976246 15 1 0 -1.069192 5.329864 1.076694 16 6 0 -0.970732 1.564048 2.328681 17 6 0 0.318271 2.362079 2.277909 18 1 0 -0.769973 0.482952 2.103083 19 1 0 -1.387068 1.602673 3.373311 20 1 0 0.621966 2.627411 3.324798 21 1 0 1.156311 1.727534 1.865546 22 1 0 1.146024 4.184957 1.339381 23 1 0 -2.889483 1.424492 1.221888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.359930 0.000000 3 C 2.358740 1.409654 0.000000 4 H 3.349934 1.092827 2.237632 0.000000 5 H 3.343953 2.243002 1.091860 2.714023 0.000000 6 C 1.410248 2.331238 1.487867 3.355767 2.246220 7 O 2.235371 3.539875 2.503179 4.543762 2.925672 8 C 1.408938 1.490122 2.330637 2.254010 3.353956 9 O 2.236812 2.503427 3.538835 2.931053 4.539998 10 C 3.676806 2.152822 2.921972 2.384420 3.635860 11 C 3.749085 2.916624 2.180445 3.593091 2.388915 12 C 3.292482 2.710593 3.050272 3.374237 3.892825 13 C 3.340170 3.057487 2.713279 3.886619 3.359128 14 H 3.406659 3.372627 3.848890 4.053306 4.799586 15 H 3.509562 3.885845 3.386012 4.822715 4.030844 16 C 4.685465 2.745619 3.144466 2.661221 3.413089 17 C 4.664528 3.042646 2.709546 3.256518 2.638361 18 H 5.067839 2.818376 3.406450 2.301133 3.521118 19 H 5.620442 3.810705 4.216787 3.693034 4.468422 20 H 5.675055 4.153803 3.771795 4.324369 3.595481 21 H 4.887073 3.110495 2.621689 3.147758 2.137292 22 H 4.169528 3.671767 2.580114 4.382380 2.466983 23 H 4.059236 2.545351 3.665040 2.474777 4.419278 6 7 8 9 10 6 C 0.000000 7 O 1.220372 0.000000 8 C 2.281629 3.408473 0.000000 9 O 3.410132 4.441491 1.220572 0.000000 10 C 3.749215 4.820716 2.797964 3.339547 0.000000 11 C 2.866036 3.414783 3.791857 4.867791 2.717770 12 C 3.380289 4.243977 2.893422 3.482542 1.386970 13 C 2.905962 3.476144 3.431210 4.315686 2.388784 14 H 3.855442 4.645152 3.069329 3.325773 2.162719 15 H 3.107429 3.329644 3.957882 4.781520 3.388830 16 C 4.348487 5.338146 3.899338 4.616060 1.505907 17 C 3.896270 4.642831 4.286719 5.272164 2.525807 18 H 4.766716 5.828899 4.106458 4.750734 2.169879 19 H 5.335498 6.270414 4.830465 5.419077 2.122658 20 H 4.859728 5.469080 5.352567 6.304135 3.318613 21 H 3.975187 4.693656 4.515818 5.564036 3.251081 22 H 3.016180 3.187800 4.497465 5.644406 3.809126 23 H 4.431365 5.572145 2.909162 3.054669 1.102160 11 12 13 14 15 11 C 0.000000 12 C 2.399695 0.000000 13 C 1.389393 1.400208 0.000000 14 H 3.399313 1.099961 2.178792 0.000000 15 H 2.169623 2.170728 1.101703 2.512479 0.000000 16 C 2.519499 2.491234 2.874966 3.470992 3.969702 17 C 1.495132 2.909226 2.507374 4.007325 3.489372 18 H 3.347774 3.407456 3.862109 4.317914 4.963422 19 H 3.193996 2.916607 3.373540 3.761827 4.389470 20 H 2.133926 3.568424 3.057137 4.617502 3.900928 21 H 2.154422 3.809708 3.379582 4.901407 4.307195 22 H 1.102129 3.399664 2.165261 4.310645 2.507389 23 H 3.808339 2.171300 3.397153 2.511676 4.311202 16 17 18 19 20 16 C 0.000000 17 C 1.516891 0.000000 18 H 1.122483 2.178522 0.000000 19 H 1.125202 2.164436 1.802238 0.000000 20 H 2.158629 1.121877 2.833511 2.255806 0.000000 21 H 2.183010 1.129160 2.305640 2.959345 1.795750 22 H 3.511202 2.211085 4.237821 4.149894 2.577299 23 H 2.219475 3.504844 2.480993 2.630137 4.266089 21 22 23 21 H 0.000000 22 H 2.513142 0.000000 23 H 4.107868 4.890735 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 2.152198 0.016256 0.223370 2 6 0 0.267805 0.695995 -1.024141 3 6 0 0.290377 -0.713474 -1.027538 4 1 0 -0.178072 1.338315 -1.787614 5 1 0 -0.127365 -1.375234 -1.788934 6 6 0 1.478886 -1.134026 -0.237392 7 8 0 1.972817 -2.206657 0.070509 8 6 0 1.456884 1.147473 -0.247789 9 8 0 1.932969 2.234533 0.037591 10 6 0 -1.273363 1.347792 0.330335 11 6 0 -1.331291 -1.368785 0.274423 12 6 0 -0.833293 0.661654 1.452493 13 6 0 -0.872184 -0.737722 1.423941 14 1 0 -0.310846 1.193977 2.260945 15 1 0 -0.398050 -1.316826 2.232387 16 6 0 -2.419012 0.780081 -0.465245 17 6 0 -2.381587 -0.732135 -0.578206 18 1 0 -2.457427 1.247140 -1.485220 19 1 0 -3.363082 1.086705 0.064655 20 1 0 -3.380682 -1.143192 -0.275799 21 1 0 -2.234121 -1.041437 -1.654119 22 1 0 -1.204203 -2.456410 0.149489 23 1 0 -1.109359 2.432788 0.227170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556930 0.8569024 0.6504747 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 468.4825407940 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) = -0.508537984650E-01 A.U. after 15 cycles Convg = 0.3392D-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 -0.000068498 -0.000105450 -0.000295220 2 6 0.004312541 0.002086702 -0.002379818 3 6 -0.003737728 -0.002465027 -0.000874283 4 1 0.000438648 -0.000057057 -0.000234161 5 1 0.000242102 -0.000895787 -0.000561441 6 6 -0.001445922 -0.000414313 -0.000263501 7 8 -0.000030112 -0.000009174 -0.000025280 8 6 0.001111646 0.000240782 0.000096508 9 8 0.000155226 0.000404650 0.000116851 10 6 0.006747215 -0.009084156 0.010336662 11 6 0.000003607 -0.002524400 0.003500690 12 6 0.000614060 0.002320385 -0.001829239 13 6 -0.000447218 0.001702077 0.000075457 14 1 -0.000023136 0.001453582 0.000136628 15 1 0.000256894 -0.000475620 0.000002318 16 6 -0.008812535 0.001288748 -0.006695037 17 6 0.003916721 0.001268033 -0.004069889 18 1 -0.000188224 0.001182050 -0.000780014 19 1 -0.000271593 -0.000450934 0.000493855 20 1 0.000511250 0.001939959 0.001824548 21 1 -0.002846426 0.001466189 0.001515265 22 1 -0.000249938 0.000264318 0.000008370 23 1 -0.000188581 0.000864443 -0.000099268 ------------------------------------------------------------------- Cartesian Forces: Max 0.010336662 RMS 0.002702647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009783494 RMS 0.001151468 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 22 29 30 33 38 39 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 --- -0.06868 0.00122 0.00383 0.00737 0.00977 Eigenvalues --- 0.01159 0.01382 0.01566 0.01901 0.02065 Eigenvalues --- 0.02300 0.02554 0.02760 0.02975 0.03107 Eigenvalues --- 0.03296 0.03380 0.03583 0.03836 0.03919 Eigenvalues --- 0.04041 0.04370 0.04744 0.05029 0.05554 Eigenvalues --- 0.06062 0.07011 0.07474 0.07919 0.08690 Eigenvalues --- 0.09115 0.09808 0.10300 0.10892 0.12077 Eigenvalues --- 0.12576 0.13752 0.15423 0.16825 0.21926 Eigenvalues --- 0.25968 0.28467 0.29027 0.29683 0.30897 Eigenvalues --- 0.31305 0.32336 0.33279 0.33699 0.35482 Eigenvalues --- 0.35817 0.36435 0.37098 0.38187 0.40234 Eigenvalues --- 0.42405 0.48204 0.50369 0.51669 0.52112 Eigenvalues --- 0.82160 1.10801 1.11604 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 0.59459 0.54266 -0.16491 -0.14537 0.14177 D61 D62 D68 D67 D17 1 0.13478 0.13244 -0.12968 -0.12660 -0.10740 RFO step: Lambda0=1.363820092D-04 Lambda=-1.19552822D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02667632 RMS(Int)= 0.00055989 Iteration 2 RMS(Cart)= 0.00064933 RMS(Int)= 0.00015178 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66498 -0.00091 0.00000 -0.00290 -0.00286 2.66212 R2 2.66251 -0.00083 0.00000 -0.00049 -0.00046 2.66205 R3 2.66386 -0.00423 0.00000 -0.00200 -0.00212 2.66174 R4 2.06514 -0.00001 0.00000 0.00046 0.00046 2.06560 R5 2.81592 -0.00014 0.00000 -0.00139 -0.00141 2.81451 R6 4.06824 0.00264 0.00000 0.01008 0.01003 4.07827 R7 2.06332 0.00036 0.00000 0.00226 0.00226 2.06558 R8 2.81166 0.00039 0.00000 0.00337 0.00337 2.81503 R9 4.12044 0.00238 0.00000 -0.02661 -0.02661 4.09384 R10 2.30617 -0.00001 0.00000 0.00023 0.00023 2.30640 R11 2.30655 -0.00028 0.00000 -0.00001 -0.00001 2.30654 R12 2.62099 0.00421 0.00000 0.01345 0.01354 2.63453 R13 2.84575 -0.00978 0.00000 -0.03291 -0.03287 2.81288 R14 2.08278 -0.00037 0.00000 0.00021 0.00021 2.08299 R15 2.62557 -0.00054 0.00000 0.00576 0.00576 2.63133 R16 2.82539 -0.00346 0.00000 -0.00889 -0.00895 2.81644 R17 2.08272 -0.00008 0.00000 0.00037 0.00037 2.08309 R18 2.64601 -0.00095 0.00000 -0.00495 -0.00486 2.64115 R19 2.07862 0.00056 0.00000 0.00104 0.00104 2.07966 R20 2.08192 -0.00048 0.00000 -0.00193 -0.00193 2.07999 R21 2.86651 0.00298 0.00000 0.01187 0.01187 2.87838 R22 2.12119 -0.00102 0.00000 -0.00104 -0.00104 2.12014 R23 2.12632 0.00054 0.00000 0.00297 0.00297 2.12929 R24 2.12004 0.00230 0.00000 0.00798 0.00798 2.12802 R25 2.13380 -0.00349 0.00000 -0.01335 -0.01335 2.12045 A1 1.88599 -0.00116 0.00000 -0.00186 -0.00186 1.88413 A2 2.20500 -0.00016 0.00000 -0.00597 -0.00600 2.19900 A3 1.86651 0.00004 0.00000 0.00083 0.00087 1.86737 A4 1.89199 0.00008 0.00000 -0.00756 -0.00772 1.88427 A5 2.10770 0.00009 0.00000 -0.00150 -0.00159 2.10611 A6 1.54030 -0.00010 0.00000 0.01124 0.01123 1.55153 A7 1.72312 0.00012 0.00000 0.00983 0.00997 1.73308 A8 2.21625 -0.00077 0.00000 -0.01371 -0.01408 2.20217 A9 1.86934 0.00031 0.00000 -0.00233 -0.00232 1.86702 A10 1.86205 0.00037 0.00000 0.00898 0.00894 1.87099 A11 2.09975 0.00027 0.00000 0.00193 0.00175 2.10150 A12 1.52046 0.00047 0.00000 0.02319 0.02339 1.54385 A13 1.76404 -0.00053 0.00000 -0.00410 -0.00408 1.75996 A14 1.90111 0.00022 0.00000 0.00201 0.00197 1.90308 A15 2.02778 -0.00015 0.00000 0.00020 0.00022 2.02799 A16 2.35425 -0.00007 0.00000 -0.00221 -0.00219 2.35205 A17 1.90156 0.00060 0.00000 0.00160 0.00153 1.90309 A18 2.03128 -0.00060 0.00000 -0.00301 -0.00298 2.02830 A19 2.35027 0.00000 0.00000 0.00147 0.00150 2.35176 A20 1.70330 -0.00099 0.00000 -0.01208 -0.01194 1.69136 A21 1.66905 0.00086 0.00000 -0.00344 -0.00353 1.66552 A22 1.70382 0.00008 0.00000 0.00479 0.00471 1.70853 A23 2.07410 0.00013 0.00000 0.01064 0.01039 2.08449 A24 2.11241 -0.00021 0.00000 -0.01695 -0.01698 2.09543 A25 2.02069 0.00013 0.00000 0.01107 0.01125 2.03195 A26 1.68279 0.00016 0.00000 0.00011 0.00023 1.68301 A27 1.62479 -0.00024 0.00000 0.02280 0.02275 1.64754 A28 1.71443 0.00022 0.00000 0.00102 0.00093 1.71536 A29 2.10660 0.00011 0.00000 -0.00723 -0.00763 2.09897 A30 2.09891 -0.00060 0.00000 -0.00546 -0.00544 2.09347 A31 2.02258 0.00044 0.00000 0.00443 0.00450 2.02708 A32 2.05907 -0.00011 0.00000 0.00276 0.00265 2.06172 A33 2.10128 0.00143 0.00000 0.00617 0.00617 2.10745 A34 2.10812 -0.00128 0.00000 -0.00680 -0.00677 2.10135 A35 2.07143 -0.00067 0.00000 -0.00621 -0.00638 2.06505 A36 2.10666 0.00008 0.00000 -0.00073 -0.00064 2.10602 A37 2.09257 0.00058 0.00000 0.00699 0.00707 2.09963 A38 1.97839 0.00059 0.00000 0.00480 0.00400 1.98239 A39 1.92755 -0.00043 0.00000 -0.00274 -0.00240 1.92514 A40 1.86165 -0.00027 0.00000 0.00958 0.00974 1.87139 A41 1.92622 -0.00014 0.00000 -0.00524 -0.00504 1.92118 A42 1.90439 0.00002 0.00000 -0.00435 -0.00413 1.90025 A43 1.86067 0.00021 0.00000 -0.00200 -0.00213 1.85854 A44 1.98162 -0.00008 0.00000 0.00077 0.00000 1.98162 A45 1.89216 -0.00092 0.00000 -0.01303 -0.01273 1.87943 A46 1.89993 0.00101 0.00000 0.00361 0.00369 1.90362 A47 1.92544 -0.00050 0.00000 -0.00607 -0.00570 1.91974 A48 1.84708 0.00007 0.00000 0.00971 0.00961 1.85669 A49 3.90706 -0.00058 0.00000 -0.00530 -0.00570 3.90136 A50 2.15431 0.00012 0.00000 0.00315 0.00308 2.15739 D1 -0.01072 -0.00009 0.00000 0.00372 0.00371 -0.00701 D2 3.12177 -0.00019 0.00000 0.00347 0.00343 3.12520 D3 0.02005 0.00001 0.00000 -0.00873 -0.00872 0.01133 D4 -3.11062 0.00001 0.00000 -0.01283 -0.01284 -3.12346 D5 0.00426 0.00014 0.00000 0.00801 0.00786 0.01213 D6 2.67836 -0.00016 0.00000 -0.02229 -0.02221 2.65615 D7 -1.72722 -0.00047 0.00000 -0.02411 -0.02404 -1.75126 D8 -2.65916 0.00017 0.00000 0.02225 0.02204 -2.63712 D9 0.01494 -0.00012 0.00000 -0.00804 -0.00804 0.00690 D10 1.89255 -0.00043 0.00000 -0.00986 -0.00987 1.88268 D11 1.78137 -0.00001 0.00000 0.01387 0.01357 1.79494 D12 -1.82772 -0.00030 0.00000 -0.01642 -0.01650 -1.84422 D13 0.04989 -0.00061 0.00000 -0.01824 -0.01833 0.03156 D14 -0.02206 0.00006 0.00000 0.01057 0.01058 -0.01148 D15 3.10578 0.00005 0.00000 0.01569 0.01574 3.12152 D16 -2.71764 0.00017 0.00000 0.02538 0.02536 -2.69228 D17 0.41020 0.00016 0.00000 0.03051 0.03051 0.44071 D18 1.93924 0.00020 0.00000 0.00647 0.00638 1.94563 D19 -1.21610 0.00019 0.00000 0.01160 0.01154 -1.20456 D20 0.95992 0.00023 0.00000 0.01748 0.01750 0.97742 D21 -1.13688 0.00011 0.00000 0.00959 0.00979 -1.12709 D22 3.10418 -0.00021 0.00000 -0.00191 -0.00187 3.10232 D23 -3.09057 0.00003 0.00000 0.01386 0.01377 -3.07680 D24 1.09581 -0.00009 0.00000 0.00598 0.00607 1.10187 D25 -0.94631 -0.00041 0.00000 -0.00553 -0.00560 -0.95191 D26 -0.98107 0.00011 0.00000 0.01470 0.01472 -0.96635 D27 -3.07788 -0.00001 0.00000 0.00681 0.00702 -3.07086 D28 1.16319 -0.00033 0.00000 -0.00469 -0.00464 1.15855 D29 -0.00318 0.00013 0.00000 0.00298 0.00298 -0.00020 D30 -3.13325 0.00026 0.00000 0.00326 0.00331 -3.12994 D31 2.70829 -0.00047 0.00000 -0.02981 -0.03000 2.67829 D32 -0.42177 -0.00035 0.00000 -0.02952 -0.02967 -0.45145 D33 -1.94907 -0.00016 0.00000 -0.00443 -0.00440 -1.95347 D34 1.20405 -0.00004 0.00000 -0.00415 -0.00407 1.19998 D35 -1.03869 -0.00088 0.00000 0.00753 0.00756 -1.03113 D36 1.07963 -0.00079 0.00000 0.00396 0.00373 1.08336 D37 3.11672 -0.00035 0.00000 0.01292 0.01293 3.12964 D38 3.01295 -0.00029 0.00000 0.01262 0.01253 3.02549 D39 -1.15190 -0.00020 0.00000 0.00905 0.00871 -1.14320 D40 0.88518 0.00024 0.00000 0.01801 0.01790 0.90308 D41 0.91278 -0.00064 0.00000 0.00630 0.00631 0.91909 D42 3.03110 -0.00054 0.00000 0.00273 0.00248 3.03359 D43 -1.21500 -0.00011 0.00000 0.01170 0.01168 -1.20332 D44 -1.15011 -0.00038 0.00000 -0.00257 -0.00252 -1.15262 D45 1.80940 -0.00025 0.00000 0.00971 0.00985 1.81926 D46 0.60814 0.00007 0.00000 -0.01111 -0.01128 0.59687 D47 -2.71553 0.00020 0.00000 0.00117 0.00110 -2.71444 D48 -2.95950 0.00023 0.00000 0.00436 0.00410 -2.95540 D49 0.00001 0.00036 0.00000 0.01664 0.01647 0.01648 D50 1.11126 -0.00034 0.00000 0.04000 0.03997 1.15124 D51 -1.06049 -0.00027 0.00000 0.04547 0.04552 -1.01497 D52 -3.07575 -0.00015 0.00000 0.04391 0.04386 -3.03189 D53 -0.66684 0.00028 0.00000 0.05375 0.05375 -0.61309 D54 -2.83859 0.00035 0.00000 0.05922 0.05930 -2.77929 D55 1.42934 0.00047 0.00000 0.05765 0.05764 1.48697 D56 2.87893 0.00021 0.00000 0.04582 0.04569 2.92462 D57 0.70718 0.00029 0.00000 0.05129 0.05124 0.75842 D58 -1.30808 0.00040 0.00000 0.04973 0.04958 -1.25850 D59 1.14198 -0.00007 0.00000 0.00602 0.00599 1.14797 D60 -1.83001 -0.00003 0.00000 0.00504 0.00497 -1.82503 D61 -0.55912 0.00009 0.00000 -0.01954 -0.01942 -0.57853 D62 2.75208 0.00013 0.00000 -0.02052 -0.02043 2.73165 D63 2.94729 0.00014 0.00000 0.00591 0.00586 2.95314 D64 -0.02470 0.00018 0.00000 0.00492 0.00484 -0.01986 D65 -1.28470 0.00064 0.00000 0.04977 0.04969 -1.23501 D66 2.88481 0.00006 0.00000 0.05392 0.05398 2.93879 D67 0.44907 0.00070 0.00000 0.06272 0.06252 0.51159 D68 -1.66461 0.00012 0.00000 0.06688 0.06681 -1.59779 D69 -3.04214 0.00045 0.00000 0.03648 0.03630 -3.00584 D70 1.12738 -0.00013 0.00000 0.04064 0.04059 1.16797 D71 0.01351 0.00030 0.00000 -0.00263 -0.00270 0.01081 D72 2.98690 0.00022 0.00000 -0.00241 -0.00245 2.98445 D73 -2.94525 -0.00012 0.00000 -0.01638 -0.01644 -2.96169 D74 0.02814 -0.00021 0.00000 -0.01615 -0.01618 0.01195 D75 0.13973 0.00002 0.00000 -0.07245 -0.07255 0.06718 D76 2.24904 -0.00048 0.00000 -0.08597 -0.08613 2.16290 D77 -2.01458 -0.00010 0.00000 -0.07559 -0.07564 -2.09021 D78 2.31220 -0.00021 0.00000 -0.07656 -0.07667 2.23553 D79 -1.86168 -0.00072 0.00000 -0.09009 -0.09025 -1.95193 D80 0.15790 -0.00033 0.00000 -0.07971 -0.07976 0.07814 D81 -1.93196 -0.00003 0.00000 -0.08458 -0.08454 -2.01650 D82 0.17734 -0.00053 0.00000 -0.09810 -0.09812 0.07923 D83 2.19692 -0.00014 0.00000 -0.08772 -0.08762 2.10930 Item Value Threshold Converged? Maximum Force 0.009783 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.138456 0.001800 NO RMS Displacement 0.026669 0.001200 NO Predicted change in Energy=-5.991617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.373053 3.520525 -1.913228 2 6 0 -0.974125 1.741044 -0.414626 3 6 0 0.175967 2.554211 -0.416744 4 1 0 -1.002633 0.669205 -0.202145 5 1 0 1.199062 2.225284 -0.217094 6 6 0 -0.084743 3.673692 -1.364291 7 8 0 0.554751 4.638371 -1.751653 8 6 0 -1.941343 2.352582 -1.367909 9 8 0 -3.060623 2.063898 -1.759905 10 6 0 -2.034532 2.092890 1.431791 11 6 0 0.212030 3.617741 1.470248 12 6 0 -2.171999 3.472540 1.285927 13 6 0 -1.015214 4.256450 1.312732 14 1 0 -3.137444 3.914275 0.996263 15 1 0 -1.062721 5.325465 1.054952 16 6 0 -0.963738 1.553724 2.314043 17 6 0 0.314785 2.381445 2.296261 18 1 0 -0.736726 0.488604 2.044388 19 1 0 -1.372977 1.537565 3.363748 20 1 0 0.565909 2.693194 3.348808 21 1 0 1.173347 1.753593 1.938814 22 1 0 1.148233 4.179427 1.318098 23 1 0 -2.893842 1.429245 1.241632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360403 0.000000 3 C 2.360655 1.408530 0.000000 4 H 3.345900 1.093069 2.233473 0.000000 5 H 3.342199 2.235229 1.093058 2.696121 0.000000 6 C 1.408735 2.329805 1.489648 3.349634 2.249911 7 O 2.234303 3.538305 2.503833 4.536595 2.931381 8 C 1.408694 1.489374 2.329886 2.252541 3.347047 9 O 2.234539 2.503494 3.538362 2.933787 4.533346 10 C 3.696599 2.158127 2.918254 2.400301 3.632145 11 C 3.737626 2.912336 2.166364 3.600856 2.400060 12 C 3.297758 2.706448 3.042262 3.382376 3.895994 13 C 3.328130 3.051675 2.703261 3.894014 3.371798 14 H 3.425384 3.375424 3.850332 4.064982 4.809388 15 H 3.487721 3.874994 3.373438 4.823345 4.042881 16 C 4.680349 2.735111 3.123636 2.667412 3.396373 17 C 4.676120 3.069253 2.722043 3.302937 2.668948 18 H 5.025951 2.769786 3.340196 2.269412 3.446394 19 H 5.637251 3.804812 4.210097 3.688739 4.462148 20 H 5.668604 4.176330 3.788239 4.377913 3.651778 21 H 4.944131 3.185981 2.680375 3.239520 2.207055 22 H 4.151205 3.667758 2.568327 4.388510 2.485573 23 H 4.079141 2.554550 3.665991 2.497764 4.417400 6 7 8 9 10 6 C 0.000000 7 O 1.220495 0.000000 8 C 2.278663 3.406255 0.000000 9 O 3.406437 4.438345 1.220569 0.000000 10 C 3.757484 4.828890 2.813262 3.352704 0.000000 11 C 2.850581 3.397027 3.780579 4.853717 2.715453 12 C 3.379460 4.245140 2.889698 3.471458 1.394133 13 C 2.893413 3.464262 3.415885 4.293260 2.394614 14 H 3.866404 4.659149 3.075525 3.320581 2.173371 15 H 3.088289 3.311397 3.934496 4.748984 3.396463 16 C 4.335555 5.324542 3.892385 4.610234 1.488512 17 C 3.902456 4.640787 4.303149 5.286464 2.519894 18 H 4.710515 5.770477 4.070539 4.728075 2.152513 19 H 5.345740 6.284780 4.834860 5.420055 2.116246 20 H 4.857780 5.458804 5.352546 6.296563 3.285972 21 H 4.022446 4.724844 4.581975 5.630569 3.265376 22 H 2.995198 3.160099 4.483021 5.627081 3.807434 23 H 4.440655 5.581312 2.927373 3.072430 1.102270 11 12 13 14 15 11 C 0.000000 12 C 2.395548 0.000000 13 C 1.392440 1.397635 0.000000 14 H 3.395817 1.100509 2.172809 0.000000 15 H 2.171125 2.171905 1.100682 2.509856 0.000000 16 C 2.520831 2.489734 2.882708 3.468969 3.977580 17 C 1.490397 2.897474 2.500374 3.994678 3.479314 18 H 3.319830 3.396932 3.848317 4.312451 4.947775 19 H 3.228733 2.949560 3.424470 3.790393 4.446907 20 H 2.123442 3.515537 3.014851 4.554156 3.852670 21 H 2.149124 3.817379 3.383205 4.913234 4.305750 22 H 1.102324 3.394799 2.164824 4.305916 2.504190 23 H 3.806339 2.167504 3.395201 2.508968 4.309104 16 17 18 19 20 16 C 0.000000 17 C 1.523175 0.000000 18 H 1.121931 2.179900 0.000000 19 H 1.126773 2.167995 1.801623 0.000000 20 H 2.170012 1.126102 2.873776 2.257206 0.000000 21 H 2.178962 1.122094 2.293408 2.925896 1.799977 22 H 3.513779 2.210017 4.207463 4.185763 2.582978 23 H 2.211529 3.509162 2.486438 2.613071 4.243541 21 22 23 21 H 0.000000 22 H 2.504115 0.000000 23 H 4.139238 4.889552 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 2.155273 0.011937 0.218823 2 6 0 0.270940 0.699966 -1.025126 3 6 0 0.283869 -0.708504 -1.026769 4 1 0 -0.158856 1.339339 -1.800547 5 1 0 -0.123705 -1.356545 -1.806964 6 6 0 1.475298 -1.133348 -0.239969 7 8 0 1.965056 -2.208920 0.064808 8 6 0 1.459439 1.145253 -0.245750 9 8 0 1.934941 2.229303 0.051772 10 6 0 -1.289420 1.349598 0.316801 11 6 0 -1.318890 -1.365363 0.274320 12 6 0 -0.835000 0.667955 1.444840 13 6 0 -0.857213 -0.729344 1.423765 14 1 0 -0.324506 1.204564 2.258822 15 1 0 -0.373491 -1.304623 2.227859 16 6 0 -2.408452 0.778506 -0.481504 17 6 0 -2.395413 -0.743186 -0.547433 18 1 0 -2.406779 1.208893 -1.517599 19 1 0 -3.368937 1.114197 0.002641 20 1 0 -3.382017 -1.136138 -0.172859 21 1 0 -2.304864 -1.080226 -1.613876 22 1 0 -1.184301 -2.452963 0.155453 23 1 0 -1.125659 2.435746 0.224795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584921 0.8579846 0.6508052 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 468.6341823554 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) = -0.514258688427E-01 A.U. after 14 cycles Convg = 0.5217D-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 -0.000051334 -0.000001400 -0.000015565 2 6 -0.000021834 -0.000103397 -0.000181417 3 6 0.000077352 0.000222105 -0.000005439 4 1 -0.000126614 0.000089442 0.000009694 5 1 -0.000079780 0.000120962 0.000021329 6 6 0.000360565 -0.000165779 0.000220828 7 8 0.000095548 0.000101936 -0.000000109 8 6 -0.000101658 -0.000183811 0.000173469 9 8 -0.000119628 -0.000082175 -0.000025876 10 6 -0.000876037 0.001404551 -0.000667999 11 6 0.000161339 -0.000249351 -0.000348559 12 6 0.000357788 -0.000283732 -0.000158443 13 6 -0.000822682 0.000049233 0.000095324 14 1 0.000036111 0.000084274 0.000049007 15 1 -0.000032130 -0.000006942 -0.000082364 16 6 0.001052889 -0.000545201 0.001250728 17 6 -0.000206269 0.000069611 0.000161353 18 1 0.000207138 0.000031396 -0.000314189 19 1 0.000015960 -0.000350608 -0.000056165 20 1 -0.000157503 0.000103520 -0.000119610 21 1 0.000289404 -0.000352290 0.000126720 22 1 0.000026533 0.000003640 -0.000110294 23 1 -0.000085159 0.000044015 -0.000022422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404551 RMS 0.000349226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001456866 RMS 0.000163430 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 22 30 33 35 37 38 39 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 --- -0.06835 0.00040 0.00396 0.00697 0.00971 Eigenvalues --- 0.01156 0.01382 0.01528 0.01916 0.02053 Eigenvalues --- 0.02281 0.02539 0.02757 0.02984 0.03098 Eigenvalues --- 0.03307 0.03450 0.03602 0.03839 0.03936 Eigenvalues --- 0.04052 0.04465 0.04749 0.05077 0.05561 Eigenvalues --- 0.06039 0.07021 0.07443 0.07927 0.08743 Eigenvalues --- 0.09111 0.09818 0.10348 0.10895 0.12048 Eigenvalues --- 0.12581 0.13765 0.15425 0.16836 0.21946 Eigenvalues --- 0.25967 0.28463 0.29082 0.29756 0.30957 Eigenvalues --- 0.31318 0.32336 0.33295 0.33700 0.35494 Eigenvalues --- 0.35824 0.36453 0.37152 0.38276 0.40335 Eigenvalues --- 0.42390 0.48247 0.50722 0.51674 0.52129 Eigenvalues --- 0.82161 1.10801 1.11607 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D6 D8 1 0.58909 0.54472 -0.16453 0.14617 -0.14310 D62 D61 D68 D67 D17 1 0.13428 0.13154 -0.12958 -0.12697 -0.11618 RFO step: Lambda0=2.471891994D-07 Lambda=-3.49160882D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06199039 RMS(Int)= 0.00206355 Iteration 2 RMS(Cart)= 0.00261850 RMS(Int)= 0.00050124 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00050123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66212 0.00021 0.00000 0.00276 0.00304 2.66516 R2 2.66205 0.00012 0.00000 0.00118 0.00139 2.66344 R3 2.66174 0.00017 0.00000 -0.00077 -0.00120 2.66054 R4 2.06560 -0.00008 0.00000 -0.00094 -0.00094 2.06466 R5 2.81451 -0.00013 0.00000 -0.00061 -0.00075 2.81376 R6 4.07827 -0.00002 0.00000 0.01161 0.01159 4.08986 R7 2.06558 -0.00011 0.00000 -0.00123 -0.00123 2.06435 R8 2.81503 -0.00028 0.00000 -0.00429 -0.00433 2.81070 R9 4.09384 -0.00022 0.00000 -0.00753 -0.00759 4.08625 R10 2.30640 0.00013 0.00000 0.00041 0.00041 2.30681 R11 2.30654 0.00014 0.00000 0.00013 0.00013 2.30667 R12 2.63453 -0.00036 0.00000 -0.00514 -0.00502 2.62951 R13 2.81288 0.00146 0.00000 0.01672 0.01669 2.82957 R14 2.08299 0.00004 0.00000 0.00043 0.00043 2.08342 R15 2.63133 0.00052 0.00000 0.00423 0.00434 2.63567 R16 2.81644 0.00031 0.00000 0.00289 0.00282 2.81926 R17 2.08309 0.00004 0.00000 0.00021 0.00021 2.08330 R18 2.64115 -0.00041 0.00000 -0.00376 -0.00351 2.63764 R19 2.07966 -0.00001 0.00000 0.00061 0.00061 2.08027 R20 2.07999 0.00001 0.00000 -0.00041 -0.00041 2.07957 R21 2.87838 -0.00027 0.00000 -0.00028 -0.00039 2.87800 R22 2.12014 0.00009 0.00000 0.00208 0.00208 2.12222 R23 2.12929 -0.00005 0.00000 -0.00435 -0.00435 2.12494 R24 2.12802 -0.00012 0.00000 -0.00171 -0.00171 2.12631 R25 2.12045 0.00038 0.00000 0.00392 0.00392 2.12437 A1 1.88413 0.00007 0.00000 0.00101 0.00100 1.88513 A2 2.19900 0.00005 0.00000 0.00787 0.00770 2.20669 A3 1.86737 0.00008 0.00000 0.00059 0.00075 1.86812 A4 1.88427 -0.00003 0.00000 -0.01403 -0.01523 1.86904 A5 2.10611 -0.00010 0.00000 -0.00903 -0.00894 2.09716 A6 1.55153 0.00002 0.00000 -0.01144 -0.01084 1.54070 A7 1.73308 -0.00008 0.00000 0.02882 0.02942 1.76251 A8 2.20217 0.00010 0.00000 0.00112 0.00109 2.20326 A9 1.86702 0.00004 0.00000 0.00208 0.00215 1.86917 A10 1.87099 -0.00005 0.00000 0.01324 0.01195 1.88294 A11 2.10150 -0.00010 0.00000 0.00251 0.00247 2.10397 A12 1.54385 -0.00002 0.00000 0.00472 0.00505 1.54889 A13 1.75996 0.00001 0.00000 -0.03219 -0.03137 1.72858 A14 1.90308 -0.00006 0.00000 -0.00158 -0.00183 1.90125 A15 2.02799 0.00008 0.00000 0.00044 0.00056 2.02855 A16 2.35205 -0.00002 0.00000 0.00122 0.00133 2.35338 A17 1.90309 -0.00013 0.00000 -0.00174 -0.00213 1.90096 A18 2.02830 0.00012 0.00000 0.00134 0.00153 2.02983 A19 2.35176 0.00001 0.00000 0.00043 0.00062 2.35239 A20 1.69136 0.00007 0.00000 -0.00077 -0.00064 1.69072 A21 1.66552 -0.00007 0.00000 -0.01877 -0.01937 1.64614 A22 1.70853 -0.00005 0.00000 0.00018 0.00053 1.70906 A23 2.08449 0.00013 0.00000 0.01962 0.01904 2.10353 A24 2.09543 -0.00007 0.00000 -0.00485 -0.00481 2.09062 A25 2.03195 -0.00004 0.00000 -0.00706 -0.00665 2.02529 A26 1.68301 -0.00002 0.00000 0.01656 0.01667 1.69968 A27 1.64754 0.00012 0.00000 0.00830 0.00768 1.65523 A28 1.71536 -0.00009 0.00000 -0.01151 -0.01104 1.70432 A29 2.09897 0.00006 0.00000 -0.00833 -0.00916 2.08980 A30 2.09347 0.00004 0.00000 -0.00095 -0.00077 2.09270 A31 2.02708 -0.00010 0.00000 0.00403 0.00462 2.03170 A32 2.06172 0.00007 0.00000 0.00272 0.00213 2.06385 A33 2.10745 0.00006 0.00000 0.00228 0.00257 2.11002 A34 2.10135 -0.00012 0.00000 -0.00457 -0.00429 2.09706 A35 2.06505 -0.00001 0.00000 -0.00484 -0.00544 2.05961 A36 2.10602 0.00004 0.00000 0.00199 0.00227 2.10829 A37 2.09963 -0.00004 0.00000 0.00258 0.00290 2.10254 A38 1.98239 -0.00030 0.00000 -0.00423 -0.00700 1.97539 A39 1.92514 0.00016 0.00000 -0.00921 -0.00864 1.91650 A40 1.87139 0.00005 0.00000 0.00524 0.00619 1.87759 A41 1.92118 -0.00002 0.00000 -0.00817 -0.00759 1.91359 A42 1.90025 0.00017 0.00000 0.01532 0.01622 1.91648 A43 1.85854 -0.00005 0.00000 0.00234 0.00198 1.86052 A44 1.98162 0.00005 0.00000 0.00209 -0.00018 1.98144 A45 1.87943 -0.00001 0.00000 -0.00743 -0.00705 1.87238 A46 1.90362 -0.00004 0.00000 0.00295 0.00390 1.90752 A47 1.91974 -0.00011 0.00000 -0.00456 -0.00359 1.91615 A48 1.85669 0.00003 0.00000 0.00317 0.00249 1.85919 A49 3.90136 -0.00006 0.00000 -0.00247 -0.00377 3.89759 A50 2.15739 0.00006 0.00000 0.00306 0.00313 2.16052 D1 -0.00701 0.00002 0.00000 0.01476 0.01501 0.00800 D2 3.12520 0.00005 0.00000 0.02192 0.02226 -3.13572 D3 0.01133 -0.00003 0.00000 -0.02604 -0.02625 -0.01492 D4 -3.12346 -0.00003 0.00000 -0.02916 -0.02949 3.13024 D5 0.01213 0.00001 0.00000 -0.03473 -0.03470 -0.02258 D6 2.65615 0.00003 0.00000 -0.02226 -0.02209 2.63406 D7 -1.75126 0.00003 0.00000 -0.05214 -0.05161 -1.80287 D8 -2.63712 -0.00003 0.00000 -0.03048 -0.03062 -2.66775 D9 0.00690 -0.00001 0.00000 -0.01801 -0.01801 -0.01111 D10 1.88268 0.00000 0.00000 -0.04789 -0.04753 1.83515 D11 1.79494 0.00003 0.00000 -0.05749 -0.05780 1.73714 D12 -1.84422 0.00005 0.00000 -0.04502 -0.04519 -1.88941 D13 0.03156 0.00006 0.00000 -0.07490 -0.07471 -0.04315 D14 -0.01148 0.00002 0.00000 0.02780 0.02790 0.01642 D15 3.12152 0.00002 0.00000 0.03175 0.03199 -3.12968 D16 -2.69228 -0.00006 0.00000 0.02623 0.02625 -2.66603 D17 0.44071 -0.00006 0.00000 0.03018 0.03034 0.47105 D18 1.94563 -0.00002 0.00000 0.02413 0.02333 1.96896 D19 -1.20456 -0.00002 0.00000 0.02808 0.02742 -1.17714 D20 0.97742 0.00003 0.00000 0.06312 0.06296 1.04038 D21 -1.12709 -0.00010 0.00000 0.04687 0.04735 -1.07974 D22 3.10232 -0.00003 0.00000 0.05795 0.05795 -3.12292 D23 -3.07680 0.00009 0.00000 0.06389 0.06383 -3.01297 D24 1.10187 -0.00004 0.00000 0.04764 0.04822 1.15009 D25 -0.95191 0.00002 0.00000 0.05873 0.05882 -0.89309 D26 -0.96635 -0.00002 0.00000 0.05484 0.05490 -0.91145 D27 -3.07086 -0.00015 0.00000 0.03860 0.03928 -3.03157 D28 1.15855 -0.00008 0.00000 0.04968 0.04989 1.20843 D29 -0.00020 -0.00001 0.00000 0.00270 0.00253 0.00233 D30 -3.12994 -0.00004 0.00000 -0.00634 -0.00663 -3.13657 D31 2.67829 0.00008 0.00000 0.01383 0.01382 2.69211 D32 -0.45145 0.00005 0.00000 0.00479 0.00466 -0.44679 D33 -1.95347 0.00003 0.00000 0.00057 0.00139 -1.95207 D34 1.19998 0.00000 0.00000 -0.00846 -0.00777 1.19221 D35 -1.03113 0.00009 0.00000 0.06548 0.06572 -0.96541 D36 1.08336 0.00018 0.00000 0.06109 0.06061 1.14397 D37 3.12964 0.00008 0.00000 0.06504 0.06506 -3.08848 D38 3.02549 0.00001 0.00000 0.05983 0.06008 3.08557 D39 -1.14320 0.00009 0.00000 0.05544 0.05496 -1.08824 D40 0.90308 0.00000 0.00000 0.05940 0.05942 0.96250 D41 0.91909 0.00012 0.00000 0.05894 0.05898 0.97807 D42 3.03359 0.00020 0.00000 0.05455 0.05387 3.08745 D43 -1.20332 0.00011 0.00000 0.05850 0.05832 -1.14500 D44 -1.15262 0.00001 0.00000 0.00573 0.00621 -1.14642 D45 1.81926 0.00001 0.00000 0.00809 0.00858 1.82784 D46 0.59687 -0.00001 0.00000 -0.01228 -0.01274 0.58412 D47 -2.71444 -0.00001 0.00000 -0.00992 -0.01037 -2.72481 D48 -2.95540 0.00004 0.00000 0.00726 0.00723 -2.94818 D49 0.01648 0.00004 0.00000 0.00962 0.00960 0.02608 D50 1.15124 0.00009 0.00000 0.08872 0.08803 1.23927 D51 -1.01497 0.00021 0.00000 0.10980 0.10960 -0.90537 D52 -3.03189 0.00016 0.00000 0.10890 0.10832 -2.92357 D53 -0.61309 0.00003 0.00000 0.09669 0.09673 -0.51636 D54 -2.77929 0.00015 0.00000 0.11778 0.11829 -2.66100 D55 1.48697 0.00009 0.00000 0.11687 0.11701 1.60398 D56 2.92462 -0.00001 0.00000 0.07763 0.07734 3.00196 D57 0.75842 0.00011 0.00000 0.09872 0.09890 0.85732 D58 -1.25850 0.00005 0.00000 0.09781 0.09762 -1.16088 D59 1.14797 0.00005 0.00000 0.00081 0.00042 1.14839 D60 -1.82503 0.00010 0.00000 0.00238 0.00190 -1.82314 D61 -0.57853 -0.00008 0.00000 -0.01731 -0.01670 -0.59523 D62 2.73165 -0.00004 0.00000 -0.01574 -0.01522 2.71643 D63 2.95314 -0.00006 0.00000 -0.00278 -0.00250 2.95064 D64 -0.01986 -0.00001 0.00000 -0.00121 -0.00103 -0.02089 D65 -1.23501 -0.00006 0.00000 0.07659 0.07733 -1.15768 D66 2.93879 -0.00003 0.00000 0.07675 0.07744 3.01623 D67 0.51159 0.00000 0.00000 0.09952 0.09971 0.61130 D68 -1.59779 0.00003 0.00000 0.09967 0.09983 -1.49796 D69 -3.00584 0.00000 0.00000 0.08458 0.08498 -2.92086 D70 1.16797 0.00003 0.00000 0.08473 0.08509 1.25306 D71 0.01081 0.00000 0.00000 -0.02513 -0.02514 -0.01433 D72 2.98445 -0.00004 0.00000 -0.02675 -0.02667 2.95778 D73 -2.96169 -0.00002 0.00000 -0.02817 -0.02819 -2.98987 D74 0.01195 -0.00005 0.00000 -0.02979 -0.02971 -0.01776 D75 0.06718 -0.00010 0.00000 -0.13163 -0.13116 -0.06398 D76 2.16290 -0.00011 0.00000 -0.13763 -0.13750 2.02540 D77 -2.09021 -0.00016 0.00000 -0.13469 -0.13429 -2.22450 D78 2.23553 -0.00012 0.00000 -0.15324 -0.15326 2.08227 D79 -1.95193 -0.00013 0.00000 -0.15924 -0.15960 -2.11153 D80 0.07814 -0.00019 0.00000 -0.15630 -0.15638 -0.07825 D81 -2.01650 -0.00009 0.00000 -0.14617 -0.14581 -2.16231 D82 0.07923 -0.00009 0.00000 -0.15218 -0.15215 -0.07292 D83 2.10930 -0.00015 0.00000 -0.14924 -0.14893 1.96036 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.268370 0.001800 NO RMS Displacement 0.062016 0.001200 NO Predicted change in Energy=-2.500932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.320889 3.529023 -1.928485 2 6 0 -1.018179 1.739555 -0.421680 3 6 0 0.161514 2.507799 -0.404620 4 1 0 -1.097140 0.667345 -0.227154 5 1 0 1.165637 2.144217 -0.174621 6 6 0 -0.035363 3.632553 -1.357721 7 8 0 0.646388 4.573864 -1.730936 8 6 0 -1.953622 2.397750 -1.374978 9 8 0 -3.090096 2.171772 -1.758801 10 6 0 -2.031859 2.088917 1.458328 11 6 0 0.196262 3.630367 1.443186 12 6 0 -2.186313 3.463943 1.311169 13 6 0 -1.039563 4.259471 1.294014 14 1 0 -3.164736 3.898647 1.055150 15 1 0 -1.100848 5.320650 1.009123 16 6 0 -0.918593 1.533556 2.291548 17 6 0 0.313709 2.428058 2.318625 18 1 0 -0.636062 0.512969 1.917687 19 1 0 -1.312244 1.395550 3.335781 20 1 0 0.484020 2.794592 3.368727 21 1 0 1.223605 1.831018 2.036856 22 1 0 1.125578 4.193003 1.255648 23 1 0 -2.892831 1.420351 1.293265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.358874 0.000000 3 C 2.358512 1.407895 0.000000 4 H 3.336733 1.092571 2.236734 0.000000 5 H 3.343132 2.234691 1.092407 2.702604 0.000000 6 C 1.410343 2.329279 1.487358 3.346343 2.248838 7 O 2.236268 3.538113 2.502567 4.534550 2.931710 8 C 1.409432 1.488976 2.329701 2.246189 3.351852 9 O 2.236295 2.503506 3.538318 2.929355 4.541107 10 C 3.748317 2.164262 2.908079 2.394873 3.590760 11 C 3.698673 2.920234 2.162349 3.639015 2.401173 12 C 3.353885 2.709394 3.061117 3.372491 3.896770 13 C 3.316202 3.048613 2.719614 3.901364 3.390295 14 H 3.526822 3.383846 3.889644 4.044820 4.831407 15 H 3.447881 3.857236 3.391808 4.814732 4.077736 16 C 4.685339 2.722859 3.063511 2.669468 3.286170 17 C 4.682090 3.123657 2.728660 3.401705 2.650023 18 H 4.935443 2.668926 3.163634 2.199265 3.206998 19 H 5.680165 3.784618 4.171290 3.642946 4.361573 20 H 5.644248 4.211519 3.797947 4.467169 3.666456 21 H 5.008153 3.328418 2.747158 3.444667 2.234298 22 H 4.069984 3.664496 2.554569 4.423736 2.498960 23 H 4.158986 2.560712 3.659833 2.470465 4.376052 6 7 8 9 10 6 C 0.000000 7 O 1.220713 0.000000 8 C 2.281393 3.409139 0.000000 9 O 3.409713 4.442087 1.220639 0.000000 10 C 3.781393 4.849677 2.851161 3.387720 0.000000 11 C 2.810469 3.341833 3.752785 4.814600 2.709395 12 C 3.431907 4.302385 2.899361 3.451267 1.391477 13 C 2.903988 3.477298 3.380093 4.228812 2.392270 14 H 3.960521 4.768948 3.102420 3.302422 2.172806 15 H 3.096269 3.334433 3.867105 4.640468 3.393032 16 C 4.301516 5.279490 3.906600 4.639835 1.497345 17 C 3.884350 4.595008 4.334099 5.317610 2.521273 18 H 4.562996 5.607851 4.016218 4.721279 2.154732 19 H 5.353837 6.293611 4.858706 5.451427 2.126837 20 H 4.828172 5.403585 5.348113 6.281222 3.236858 21 H 4.043969 4.696024 4.696442 5.755966 3.316512 22 H 2.914032 3.048665 4.429966 5.562750 3.799692 23 H 4.481817 5.622856 2.992815 3.149390 1.102497 11 12 13 14 15 11 C 0.000000 12 C 2.392026 0.000000 13 C 1.394736 1.395777 0.000000 14 H 3.393944 1.100829 2.168781 0.000000 15 H 2.174388 2.171826 1.100463 2.506761 0.000000 16 C 2.521753 2.508914 2.905223 3.488193 4.002488 17 C 1.491889 2.887583 2.497048 3.982284 3.476040 18 H 3.261301 3.388125 3.819432 4.312885 4.914805 19 H 3.294224 3.023459 3.527777 3.859857 4.567761 20 H 2.118734 3.436896 2.961691 4.459260 3.802698 21 H 2.155350 3.849754 3.401636 4.949381 4.317042 22 H 1.102433 3.391641 2.166501 4.305071 2.507854 23 H 3.801203 2.162350 3.390458 2.504512 4.301660 16 17 18 19 20 16 C 0.000000 17 C 1.522970 0.000000 18 H 1.123029 2.174944 0.000000 19 H 1.124469 2.178165 1.801988 0.000000 20 H 2.172061 1.125196 2.926756 2.277052 0.000000 21 H 2.177697 1.124171 2.282502 2.882250 1.802592 22 H 3.510610 2.214516 4.133318 4.253901 2.613858 23 H 2.215174 3.514077 2.511225 2.582778 4.195140 21 22 23 21 H 0.000000 22 H 2.489753 0.000000 23 H 4.203168 4.882277 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 2.165306 -0.011828 0.200724 2 6 0 0.285087 0.706264 -1.029483 3 6 0 0.271337 -0.701552 -1.023916 4 1 0 -0.120705 1.356060 -1.808462 5 1 0 -0.165542 -1.346110 -1.790098 6 6 0 1.459850 -1.147347 -0.248715 7 8 0 1.928448 -2.231128 0.061082 8 6 0 1.475135 1.133989 -0.243424 9 8 0 1.953323 2.210866 0.075373 10 6 0 -1.321180 1.363060 0.263789 11 6 0 -1.282064 -1.345097 0.335698 12 6 0 -0.864895 0.744049 1.423460 13 6 0 -0.835239 -0.650938 1.459877 14 1 0 -0.391199 1.328366 2.227208 15 1 0 -0.325245 -1.176950 2.280996 16 6 0 -2.397400 0.730394 -0.562967 17 6 0 -2.401125 -0.790320 -0.480180 18 1 0 -2.291579 1.049837 -1.634392 19 1 0 -3.383405 1.133965 -0.203309 20 1 0 -3.362254 -1.134518 -0.007078 21 1 0 -2.379744 -1.227860 -1.515488 22 1 0 -1.107514 -2.430609 0.254737 23 1 0 -1.186470 2.449526 0.133617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553240 0.8580415 0.6515353 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 468.5523562616 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) = -0.513098170247E-01 A.U. after 15 cycles Convg = 0.4574D-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 -0.000043232 0.000463725 0.000585121 2 6 -0.000402294 -0.000221402 0.000624737 3 6 0.000234342 -0.000111577 0.000372264 4 1 0.000322374 -0.000352755 0.000171162 5 1 0.000277459 -0.000353071 -0.000016865 6 6 -0.001315041 0.000690053 -0.001005277 7 8 -0.000204882 -0.000485810 -0.000199435 8 6 0.000303699 0.000802276 -0.000513359 9 8 0.000599707 0.000021053 -0.000277705 10 6 0.002102652 -0.003840608 0.002254491 11 6 -0.000627329 0.000233123 0.000382394 12 6 -0.000829056 0.000383953 0.000215395 13 6 0.003249157 -0.000513395 0.000202563 14 1 -0.000139560 -0.000440066 -0.000205646 15 1 0.000046144 0.000025684 0.000128226 16 6 -0.002979555 0.002654384 -0.004320501 17 6 0.000222329 -0.000003941 -0.000751121 18 1 -0.000509420 -0.000022380 0.000595580 19 1 0.000447759 0.000585048 0.000369788 20 1 -0.000017392 -0.000085629 0.000527110 21 1 -0.000850743 0.000776840 0.000284237 22 1 -0.000005474 -0.000074440 0.000274760 23 1 0.000118357 -0.000131066 0.000302083 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320501 RMS 0.001090521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004530837 RMS 0.000533899 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 21 30 31 32 36 37 39 40 41 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 --- -0.06691 0.00136 0.00321 0.00467 0.00981 Eigenvalues --- 0.01077 0.01353 0.01548 0.01889 0.02159 Eigenvalues --- 0.02293 0.02557 0.02882 0.02995 0.03133 Eigenvalues --- 0.03312 0.03465 0.03596 0.03843 0.03937 Eigenvalues --- 0.04067 0.04440 0.04745 0.05057 0.05605 Eigenvalues --- 0.06276 0.07094 0.07469 0.08003 0.08928 Eigenvalues --- 0.09116 0.09839 0.10355 0.10890 0.12043 Eigenvalues --- 0.12578 0.13759 0.15434 0.16829 0.21968 Eigenvalues --- 0.25965 0.28470 0.29181 0.29801 0.31115 Eigenvalues --- 0.31357 0.32338 0.33317 0.33703 0.35488 Eigenvalues --- 0.35827 0.36461 0.37301 0.38520 0.40386 Eigenvalues --- 0.42405 0.48264 0.50989 0.51716 0.52414 Eigenvalues --- 0.82442 1.10801 1.11611 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 0.59181 0.54313 -0.16346 -0.14494 0.14278 D61 D62 D67 D68 D17 1 0.13222 0.13009 -0.12475 -0.12450 -0.12206 RFO step: Lambda0=7.117956388D-07 Lambda=-3.58820654D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02738715 RMS(Int)= 0.00039640 Iteration 2 RMS(Cart)= 0.00049845 RMS(Int)= 0.00009497 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66516 -0.00071 0.00000 -0.00268 -0.00263 2.66254 R2 2.66344 -0.00031 0.00000 -0.00101 -0.00098 2.66246 R3 2.66054 -0.00008 0.00000 0.00128 0.00122 2.66175 R4 2.06466 0.00035 0.00000 0.00082 0.00082 2.06547 R5 2.81376 0.00059 0.00000 0.00085 0.00081 2.81457 R6 4.08986 -0.00006 0.00000 -0.00417 -0.00417 4.08569 R7 2.06435 0.00037 0.00000 0.00100 0.00100 2.06535 R8 2.81070 0.00111 0.00000 0.00344 0.00345 2.81415 R9 4.08625 0.00022 0.00000 0.00072 0.00071 4.08696 R10 2.30681 -0.00043 0.00000 -0.00025 -0.00025 2.30657 R11 2.30667 -0.00047 0.00000 -0.00016 -0.00016 2.30651 R12 2.62951 0.00039 0.00000 0.00277 0.00280 2.63231 R13 2.82957 -0.00453 0.00000 -0.01209 -0.01210 2.81747 R14 2.08342 -0.00006 0.00000 -0.00032 -0.00032 2.08309 R15 2.63567 -0.00213 0.00000 -0.00347 -0.00348 2.63219 R16 2.81926 -0.00123 0.00000 -0.00249 -0.00249 2.81677 R17 2.08330 -0.00009 0.00000 -0.00012 -0.00012 2.08317 R18 2.63764 0.00147 0.00000 0.00327 0.00330 2.64093 R19 2.08027 0.00000 0.00000 -0.00034 -0.00034 2.07992 R20 2.07957 -0.00001 0.00000 0.00028 0.00028 2.07986 R21 2.87800 0.00019 0.00000 -0.00022 -0.00023 2.87776 R22 2.12222 -0.00031 0.00000 -0.00104 -0.00104 2.12118 R23 2.12494 0.00011 0.00000 0.00289 0.00289 2.12782 R24 2.12631 0.00046 0.00000 0.00184 0.00184 2.12815 R25 2.12437 -0.00117 0.00000 -0.00336 -0.00336 2.12101 A1 1.88513 -0.00013 0.00000 -0.00077 -0.00083 1.88430 A2 2.20669 -0.00019 0.00000 -0.00498 -0.00501 2.20168 A3 1.86812 -0.00037 0.00000 -0.00101 -0.00099 1.86713 A4 1.86904 0.00008 0.00000 0.00780 0.00755 1.87660 A5 2.09716 0.00044 0.00000 0.00507 0.00510 2.10226 A6 1.54070 -0.00006 0.00000 0.00573 0.00588 1.54658 A7 1.76251 0.00031 0.00000 -0.01272 -0.01261 1.74990 A8 2.20326 -0.00032 0.00000 -0.00182 -0.00178 2.20148 A9 1.86917 -0.00017 0.00000 -0.00143 -0.00146 1.86771 A10 1.88294 0.00010 0.00000 -0.00399 -0.00427 1.87867 A11 2.10397 0.00039 0.00000 -0.00010 -0.00011 2.10386 A12 1.54889 0.00005 0.00000 -0.00163 -0.00158 1.54731 A13 1.72858 0.00010 0.00000 0.01383 0.01403 1.74261 A14 1.90125 0.00021 0.00000 0.00152 0.00145 1.90270 A15 2.02855 -0.00025 0.00000 -0.00016 -0.00013 2.02842 A16 2.35338 0.00004 0.00000 -0.00137 -0.00135 2.35204 A17 1.90096 0.00047 0.00000 0.00207 0.00193 1.90289 A18 2.02983 -0.00047 0.00000 -0.00155 -0.00149 2.02834 A19 2.35239 0.00000 0.00000 -0.00053 -0.00047 2.35192 A20 1.69072 -0.00033 0.00000 -0.00298 -0.00297 1.68775 A21 1.64614 0.00018 0.00000 0.00858 0.00842 1.65456 A22 1.70906 0.00025 0.00000 0.00344 0.00353 1.71259 A23 2.10353 -0.00063 0.00000 -0.00984 -0.00988 2.09365 A24 2.09062 0.00030 0.00000 0.00355 0.00353 2.09415 A25 2.02529 0.00029 0.00000 0.00290 0.00294 2.02823 A26 1.69968 -0.00007 0.00000 -0.01076 -0.01076 1.68892 A27 1.65523 -0.00006 0.00000 0.00146 0.00134 1.65657 A28 1.70432 0.00021 0.00000 0.00502 0.00514 1.70946 A29 2.08980 -0.00041 0.00000 0.00211 0.00198 2.09179 A30 2.09270 -0.00001 0.00000 0.00137 0.00141 2.09411 A31 2.03170 0.00040 0.00000 -0.00168 -0.00160 2.03010 A32 2.06385 -0.00020 0.00000 -0.00036 -0.00044 2.06341 A33 2.11002 -0.00036 0.00000 -0.00271 -0.00267 2.10735 A34 2.09706 0.00057 0.00000 0.00257 0.00261 2.09966 A35 2.05961 0.00021 0.00000 0.00377 0.00366 2.06328 A36 2.10829 -0.00017 0.00000 -0.00098 -0.00093 2.10736 A37 2.10254 -0.00002 0.00000 -0.00265 -0.00258 2.09995 A38 1.97539 0.00124 0.00000 0.00759 0.00714 1.98252 A39 1.91650 -0.00047 0.00000 0.00382 0.00383 1.92033 A40 1.87759 -0.00005 0.00000 -0.00163 -0.00142 1.87616 A41 1.91359 -0.00006 0.00000 0.00469 0.00473 1.91832 A42 1.91648 -0.00087 0.00000 -0.01295 -0.01279 1.90369 A43 1.86052 0.00015 0.00000 -0.00231 -0.00237 1.85815 A44 1.98144 -0.00018 0.00000 0.00051 0.00019 1.98164 A45 1.87238 0.00018 0.00000 0.00282 0.00283 1.87521 A46 1.90752 -0.00005 0.00000 -0.00433 -0.00412 1.90339 A47 1.91615 0.00025 0.00000 0.00304 0.00317 1.91932 A48 1.85919 -0.00013 0.00000 -0.00114 -0.00127 1.85792 A49 3.89759 0.00007 0.00000 0.00356 0.00337 3.90096 A50 2.16052 -0.00002 0.00000 0.00124 0.00127 2.16179 D1 0.00800 -0.00027 0.00000 -0.01664 -0.01658 -0.00858 D2 -3.13572 -0.00035 0.00000 -0.02195 -0.02188 3.12559 D3 -0.01492 0.00030 0.00000 0.02257 0.02253 0.00761 D4 3.13024 0.00034 0.00000 0.02677 0.02670 -3.12624 D5 -0.02258 0.00000 0.00000 0.01644 0.01645 -0.00613 D6 2.63406 -0.00007 0.00000 0.00940 0.00944 2.64350 D7 -1.80287 0.00001 0.00000 0.02276 0.02289 -1.77998 D8 -2.66775 0.00013 0.00000 0.01659 0.01656 -2.65119 D9 -0.01111 0.00006 0.00000 0.00955 0.00955 -0.00156 D10 1.83515 0.00014 0.00000 0.02291 0.02300 1.85814 D11 1.73714 -0.00010 0.00000 0.02808 0.02804 1.76517 D12 -1.88941 -0.00017 0.00000 0.02104 0.02103 -1.86838 D13 -0.04315 -0.00009 0.00000 0.03440 0.03447 -0.00868 D14 0.01642 -0.00022 0.00000 -0.02010 -0.02008 -0.00366 D15 -3.12968 -0.00027 0.00000 -0.02540 -0.02535 3.12815 D16 -2.66603 0.00009 0.00000 -0.01669 -0.01668 -2.68271 D17 0.47105 0.00004 0.00000 -0.02199 -0.02195 0.44911 D18 1.96896 -0.00013 0.00000 -0.01707 -0.01724 1.95172 D19 -1.17714 -0.00018 0.00000 -0.02237 -0.02251 -1.19965 D20 1.04038 -0.00016 0.00000 -0.02895 -0.02898 1.01141 D21 -1.07974 0.00051 0.00000 -0.02003 -0.01998 -1.09972 D22 -3.12292 0.00013 0.00000 -0.02521 -0.02523 3.13503 D23 -3.01297 -0.00036 0.00000 -0.03060 -0.03058 -3.04354 D24 1.15009 0.00030 0.00000 -0.02168 -0.02158 1.12851 D25 -0.89309 -0.00007 0.00000 -0.02685 -0.02683 -0.91992 D26 -0.91145 0.00010 0.00000 -0.02524 -0.02519 -0.93663 D27 -3.03157 0.00076 0.00000 -0.01632 -0.01619 -3.04776 D28 1.20843 0.00039 0.00000 -0.02149 -0.02144 1.18699 D29 0.00233 0.00013 0.00000 0.00400 0.00396 0.00629 D30 -3.13657 0.00023 0.00000 0.01071 0.01065 -3.12592 D31 2.69211 -0.00016 0.00000 -0.00310 -0.00310 2.68901 D32 -0.44679 -0.00007 0.00000 0.00361 0.00358 -0.44321 D33 -1.95207 0.00004 0.00000 0.00329 0.00347 -1.94860 D34 1.19221 0.00013 0.00000 0.01000 0.01016 1.20237 D35 -0.96541 -0.00028 0.00000 -0.03131 -0.03123 -0.99664 D36 1.14397 -0.00073 0.00000 -0.03075 -0.03081 1.11316 D37 -3.08848 -0.00029 0.00000 -0.03135 -0.03132 -3.11980 D38 3.08557 0.00003 0.00000 -0.02782 -0.02776 3.05780 D39 -1.08824 -0.00042 0.00000 -0.02727 -0.02734 -1.11557 D40 0.96250 0.00001 0.00000 -0.02787 -0.02785 0.93465 D41 0.97807 -0.00039 0.00000 -0.02840 -0.02838 0.94969 D42 3.08745 -0.00084 0.00000 -0.02785 -0.02796 3.05949 D43 -1.14500 -0.00041 0.00000 -0.02845 -0.02847 -1.17347 D44 -1.14642 -0.00008 0.00000 -0.00282 -0.00271 -1.14913 D45 1.82784 0.00001 0.00000 -0.00594 -0.00583 1.82201 D46 0.58412 -0.00021 0.00000 0.00333 0.00325 0.58738 D47 -2.72481 -0.00012 0.00000 0.00022 0.00013 -2.72468 D48 -2.94818 -0.00025 0.00000 -0.00596 -0.00595 -2.95413 D49 0.02608 -0.00016 0.00000 -0.00908 -0.00908 0.01700 D50 1.23927 -0.00022 0.00000 -0.03650 -0.03665 1.20262 D51 -0.90537 -0.00067 0.00000 -0.05077 -0.05083 -0.95620 D52 -2.92357 -0.00057 0.00000 -0.04913 -0.04924 -2.97281 D53 -0.51636 0.00018 0.00000 -0.03643 -0.03641 -0.55277 D54 -2.66100 -0.00027 0.00000 -0.05069 -0.05059 -2.71159 D55 1.60398 -0.00017 0.00000 -0.04906 -0.04900 1.55499 D56 3.00196 0.00021 0.00000 -0.02774 -0.02781 2.97416 D57 0.85732 -0.00024 0.00000 -0.04200 -0.04198 0.81534 D58 -1.16088 -0.00015 0.00000 -0.04037 -0.04040 -1.20127 D59 1.14839 -0.00002 0.00000 0.00237 0.00230 1.15069 D60 -1.82314 -0.00013 0.00000 0.00164 0.00155 -1.82159 D61 -0.59523 0.00019 0.00000 0.00665 0.00676 -0.58847 D62 2.71643 0.00008 0.00000 0.00592 0.00601 2.72244 D63 2.95064 0.00018 0.00000 0.00200 0.00208 2.95272 D64 -0.02089 0.00007 0.00000 0.00128 0.00133 -0.01956 D65 -1.15768 0.00025 0.00000 -0.02823 -0.02800 -1.18569 D66 3.01623 0.00031 0.00000 -0.02507 -0.02490 2.99133 D67 0.61130 0.00005 0.00000 -0.03950 -0.03938 0.57192 D68 -1.49796 0.00010 0.00000 -0.03634 -0.03628 -1.53425 D69 -2.92086 -0.00003 0.00000 -0.03437 -0.03423 -2.95508 D70 1.25306 0.00003 0.00000 -0.03121 -0.03113 1.22193 D71 -0.01433 0.00004 0.00000 0.01033 0.01031 -0.00402 D72 2.95778 0.00013 0.00000 0.01121 0.01122 2.96901 D73 -2.98987 0.00004 0.00000 0.01394 0.01394 -2.97593 D74 -0.01776 0.00014 0.00000 0.01483 0.01486 -0.00290 D75 -0.06398 0.00000 0.00000 0.05076 0.05088 -0.01310 D76 2.02540 0.00008 0.00000 0.05165 0.05171 2.07711 D77 -2.22450 0.00003 0.00000 0.04952 0.04961 -2.17489 D78 2.08227 0.00022 0.00000 0.06452 0.06454 2.14682 D79 -2.11153 0.00029 0.00000 0.06541 0.06537 -2.04616 D80 -0.07825 0.00024 0.00000 0.06328 0.06327 -0.01497 D81 -2.16231 -0.00014 0.00000 0.05692 0.05700 -2.10530 D82 -0.07292 -0.00007 0.00000 0.05781 0.05783 -0.01509 D83 1.96036 -0.00012 0.00000 0.05568 0.05573 2.01609 Item Value Threshold Converged? Maximum Force 0.004531 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.117970 0.001800 NO RMS Displacement 0.027373 0.001200 NO Predicted change in Energy=-1.929565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.350903 3.533437 -1.914285 2 6 0 -0.999867 1.740881 -0.419234 3 6 0 0.167003 2.529760 -0.411362 4 1 0 -1.054021 0.667841 -0.218466 5 1 0 1.180179 2.179742 -0.198115 6 6 0 -0.061042 3.654457 -1.360425 7 8 0 0.603799 4.603397 -1.744252 8 6 0 -1.950186 2.379476 -1.371819 9 8 0 -3.075965 2.120550 -1.765944 10 6 0 -2.033515 2.088992 1.447549 11 6 0 0.206645 3.622672 1.454476 12 6 0 -2.177770 3.466478 1.299054 13 6 0 -1.024443 4.255721 1.300099 14 1 0 -3.149947 3.904143 1.025655 15 1 0 -1.079250 5.319974 1.024944 16 6 0 -0.939051 1.542627 2.299920 17 6 0 0.313970 2.407993 2.311706 18 1 0 -0.680804 0.500428 1.972676 19 1 0 -1.337646 1.457977 3.349598 20 1 0 0.511645 2.754480 3.364859 21 1 0 1.204500 1.797241 2.005597 22 1 0 1.139948 4.183612 1.282695 23 1 0 -2.894903 1.423090 1.275186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360437 0.000000 3 C 2.360124 1.408538 0.000000 4 H 3.342990 1.093002 2.234916 0.000000 5 H 3.344265 2.234747 1.092938 2.697759 0.000000 6 C 1.408953 2.330023 1.489184 3.348126 2.250862 7 O 2.234857 3.538562 2.503469 4.534863 2.932041 8 C 1.408913 1.489406 2.329711 2.250118 3.349129 9 O 2.234746 2.503589 3.538246 2.931435 4.536116 10 C 3.722137 2.162056 2.914122 2.398892 3.611686 11 C 3.712474 2.916779 2.162725 3.622021 2.400181 12 C 3.318695 2.705116 3.049742 3.376099 3.895257 13 C 3.310669 3.046495 2.706951 3.896126 3.378564 14 H 3.466587 3.374944 3.867312 4.051468 4.818834 15 H 3.450301 3.860293 3.376599 4.815501 4.057333 16 C 4.678939 2.727050 3.090120 2.668471 3.337249 17 C 4.679468 3.103101 2.729748 3.361740 2.664885 18 H 4.975605 2.713256 3.243548 2.228995 3.315974 19 H 5.658283 3.794499 4.190168 3.665492 4.409836 20 H 5.652011 4.198978 3.798569 4.432334 3.670429 21 H 4.990985 3.277532 2.730325 3.364954 2.236793 22 H 4.104601 3.666375 2.559624 4.407677 2.491969 23 H 4.124345 2.561876 3.666665 2.488020 4.398799 6 7 8 9 10 6 C 0.000000 7 O 1.220583 0.000000 8 C 2.279161 3.406959 0.000000 9 O 3.406916 4.439105 1.220555 0.000000 10 C 3.771744 4.844094 2.835517 3.378495 0.000000 11 C 2.827779 3.369186 3.766351 4.837665 2.714874 12 C 3.404218 4.276847 2.892564 3.465903 1.392957 13 C 2.892758 3.469888 3.393588 4.262430 2.394720 14 H 3.911145 4.717197 3.084139 3.313563 2.172369 15 H 3.082318 3.318823 3.892241 4.691721 3.395359 16 C 4.316115 5.301323 3.899279 4.629433 1.490941 17 C 3.896004 4.621103 4.323838 5.310509 2.521749 18 H 4.630504 5.683319 4.040767 4.726402 2.151540 19 H 5.351501 6.293662 4.849344 5.443301 2.121369 20 H 4.844197 5.434152 5.351389 6.292691 3.255272 21 H 4.047339 4.721941 4.658109 5.714143 3.298678 22 H 2.951011 3.102594 4.455365 5.596815 3.805979 23 H 4.467238 5.610015 2.968804 3.125332 1.102326 11 12 13 14 15 11 C 0.000000 12 C 2.394575 0.000000 13 C 1.392897 1.397522 0.000000 14 H 3.395559 1.100648 2.171794 0.000000 15 H 2.172293 2.171942 1.100613 2.508458 0.000000 16 C 2.520711 2.497471 2.892717 3.476862 3.989182 17 C 1.490573 2.890437 2.495756 3.986366 3.475119 18 H 3.287021 3.390004 3.830493 4.310313 4.927980 19 H 3.265307 2.990755 3.482229 3.829997 4.515064 20 H 2.120460 3.465177 2.979351 4.494537 3.819412 21 H 2.152126 3.837357 3.392645 4.935639 4.311246 22 H 1.102368 3.394377 2.165662 4.306665 2.506510 23 H 3.806561 2.165706 3.394560 2.506579 4.306382 16 17 18 19 20 16 C 0.000000 17 C 1.522846 0.000000 18 H 1.122480 2.177917 0.000000 19 H 1.125996 2.169698 1.801182 0.000000 20 H 2.169609 1.126171 2.905316 2.258546 0.000000 21 H 2.178592 1.122392 2.288488 2.895504 1.801096 22 H 3.511663 2.212221 4.166179 4.223700 2.602420 23 H 2.211273 3.513016 2.498007 2.594119 4.212352 21 22 23 21 H 0.000000 22 H 2.494297 0.000000 23 H 4.180741 4.888820 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 2.156001 -0.002846 0.217408 2 6 0 0.278740 0.705030 -1.026162 3 6 0 0.276047 -0.703505 -1.025586 4 1 0 -0.136803 1.350224 -1.804431 5 1 0 -0.146758 -1.347514 -1.800829 6 6 0 1.465644 -1.141148 -0.243924 7 8 0 1.946153 -2.222044 0.057068 8 6 0 1.469170 1.138010 -0.242750 9 8 0 1.952668 2.217055 0.059980 10 6 0 -1.307103 1.359505 0.289607 11 6 0 -1.300266 -1.355322 0.303982 12 6 0 -0.849333 0.707942 1.432515 13 6 0 -0.843452 -0.689552 1.438986 14 1 0 -0.355407 1.269111 2.240322 15 1 0 -0.342600 -1.239294 2.250330 16 6 0 -2.401147 0.755819 -0.523742 17 6 0 -2.403368 -0.766940 -0.507671 18 1 0 -2.343350 1.126871 -1.581542 19 1 0 -3.378277 1.129610 -0.107373 20 1 0 -3.375367 -1.128604 -0.068718 21 1 0 -2.362493 -1.161413 -1.557663 22 1 0 -1.145192 -2.442040 0.202931 23 1 0 -1.161913 2.446696 0.179793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579151 0.8578752 0.6507826 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 468.6043929600 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) = -0.515009412182E-01 A.U. after 15 cycles Convg = 0.2204D-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 -0.000005138 0.000005719 0.000029866 2 6 0.000066381 -0.000012812 -0.000094851 3 6 -0.000016516 -0.000015349 -0.000010567 4 1 -0.000010294 0.000035697 0.000068689 5 1 -0.000023746 0.000017770 -0.000006730 6 6 0.000005138 -0.000001723 0.000069689 7 8 0.000006575 -0.000022340 -0.000015610 8 6 -0.000044934 -0.000022013 0.000060016 9 8 0.000005962 -0.000021869 -0.000029141 10 6 0.000249137 -0.000039237 0.000244104 11 6 0.000093743 -0.000090748 0.000000063 12 6 0.000210107 0.000215806 -0.000101985 13 6 -0.000335428 -0.000070529 0.000039761 14 1 -0.000000264 -0.000029757 -0.000001831 15 1 -0.000009350 0.000012276 0.000015541 16 6 -0.000156879 -0.000032077 -0.000225145 17 6 0.000028697 0.000114376 -0.000076807 18 1 -0.000037549 -0.000044323 0.000074061 19 1 -0.000042522 0.000002192 0.000002296 20 1 0.000054225 0.000016083 -0.000025934 21 1 -0.000036810 -0.000006505 -0.000029783 22 1 0.000003881 -0.000012293 0.000074556 23 1 -0.000004417 0.000001657 -0.000060259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335428 RMS 0.000086763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000246453 RMS 0.000038319 Search for a saddle point. Step number 45 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 21 22 30 31 32 33 36 37 38 39 40 41 43 44 45 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 0 Eigenvalues --- -0.06763 0.00117 0.00412 0.00603 0.00917 Eigenvalues --- 0.01070 0.01360 0.01561 0.01858 0.02167 Eigenvalues --- 0.02318 0.02552 0.02929 0.03044 0.03150 Eigenvalues --- 0.03289 0.03457 0.03598 0.03816 0.03895 Eigenvalues --- 0.04085 0.04464 0.04755 0.05066 0.05588 Eigenvalues --- 0.06323 0.07234 0.07462 0.08090 0.08941 Eigenvalues --- 0.09106 0.09960 0.10429 0.10893 0.12141 Eigenvalues --- 0.12587 0.13776 0.15438 0.16959 0.22001 Eigenvalues --- 0.25967 0.28545 0.29197 0.29838 0.31220 Eigenvalues --- 0.31515 0.32348 0.33338 0.33700 0.35497 Eigenvalues --- 0.35845 0.36500 0.37313 0.38689 0.40640 Eigenvalues --- 0.42505 0.48328 0.51075 0.51780 0.52421 Eigenvalues --- 0.82549 1.10801 1.11615 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D61 1 0.57984 0.55385 -0.16243 -0.14354 0.14220 D6 D67 D62 D68 D53 1 0.13986 -0.12703 0.12097 -0.12090 0.11636 RFO step: Lambda0=1.635730686D-08 Lambda=-9.59316474D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853420 RMS(Int)= 0.00003243 Iteration 2 RMS(Cart)= 0.00004360 RMS(Int)= 0.00000825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00000 0.00000 0.00006 0.00006 2.66260 R2 2.66246 0.00000 0.00000 0.00016 0.00017 2.66263 R3 2.66175 -0.00005 0.00000 0.00007 0.00006 2.66181 R4 2.06547 -0.00002 0.00000 -0.00023 -0.00023 2.06525 R5 2.81457 -0.00003 0.00000 -0.00056 -0.00056 2.81400 R6 4.08569 -0.00005 0.00000 -0.00030 -0.00030 4.08539 R7 2.06535 -0.00003 0.00000 -0.00010 -0.00010 2.06525 R8 2.81415 -0.00006 0.00000 -0.00013 -0.00013 2.81402 R9 4.08696 -0.00002 0.00000 -0.00042 -0.00042 4.08653 R10 2.30657 -0.00001 0.00000 -0.00003 -0.00003 2.30654 R11 2.30651 0.00001 0.00000 0.00003 0.00003 2.30655 R12 2.63231 0.00007 0.00000 0.00057 0.00057 2.63288 R13 2.81747 -0.00023 0.00000 -0.00080 -0.00080 2.81667 R14 2.08309 0.00001 0.00000 0.00006 0.00006 2.08315 R15 2.63219 0.00014 0.00000 0.00076 0.00076 2.63295 R16 2.81677 -0.00012 0.00000 0.00018 0.00018 2.81695 R17 2.08317 -0.00001 0.00000 0.00003 0.00003 2.08320 R18 2.64093 -0.00025 0.00000 -0.00059 -0.00058 2.64035 R19 2.07992 -0.00001 0.00000 -0.00007 -0.00007 2.07985 R20 2.07986 0.00001 0.00000 -0.00003 -0.00003 2.07982 R21 2.87776 0.00007 0.00000 0.00056 0.00056 2.87832 R22 2.12118 0.00001 0.00000 -0.00016 -0.00016 2.12102 R23 2.12782 0.00002 0.00000 0.00029 0.00029 2.12811 R24 2.12815 -0.00001 0.00000 -0.00017 -0.00017 2.12798 R25 2.12101 -0.00002 0.00000 0.00002 0.00002 2.12103 A1 1.88430 0.00000 0.00000 0.00007 0.00007 1.88437 A2 2.20168 0.00001 0.00000 0.00008 0.00008 2.20176 A3 1.86713 0.00002 0.00000 0.00050 0.00050 1.86764 A4 1.87660 -0.00001 0.00000 0.00135 0.00132 1.87792 A5 2.10226 -0.00001 0.00000 0.00092 0.00092 2.10318 A6 1.54658 -0.00001 0.00000 0.00038 0.00039 1.54696 A7 1.74990 -0.00001 0.00000 -0.00512 -0.00511 1.74479 A8 2.20148 0.00000 0.00000 0.00043 0.00043 2.20190 A9 1.86771 0.00001 0.00000 -0.00034 -0.00034 1.86737 A10 1.87867 -0.00001 0.00000 -0.00159 -0.00162 1.87705 A11 2.10386 0.00000 0.00000 -0.00068 -0.00068 2.10318 A12 1.54731 0.00001 0.00000 -0.00179 -0.00178 1.54553 A13 1.74261 -0.00002 0.00000 0.00508 0.00509 1.74770 A14 1.90270 -0.00001 0.00000 0.00006 0.00006 1.90276 A15 2.02842 0.00001 0.00000 -0.00006 -0.00006 2.02836 A16 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A17 1.90289 -0.00002 0.00000 -0.00030 -0.00031 1.90259 A18 2.02834 0.00001 0.00000 0.00012 0.00012 2.02846 A19 2.35192 0.00001 0.00000 0.00019 0.00019 2.35210 A20 1.68775 0.00001 0.00000 0.00206 0.00205 1.68980 A21 1.65456 0.00000 0.00000 0.00057 0.00056 1.65512 A22 1.71259 -0.00003 0.00000 -0.00169 -0.00168 1.71090 A23 2.09365 0.00005 0.00000 -0.00064 -0.00066 2.09299 A24 2.09415 -0.00002 0.00000 -0.00093 -0.00093 2.09322 A25 2.02823 -0.00003 0.00000 0.00120 0.00121 2.02944 A26 1.68892 0.00002 0.00000 -0.00024 -0.00024 1.68868 A27 1.65657 -0.00004 0.00000 -0.00141 -0.00142 1.65515 A28 1.70946 0.00002 0.00000 0.00144 0.00145 1.71091 A29 2.09179 0.00000 0.00000 0.00168 0.00167 2.09345 A30 2.09411 0.00002 0.00000 -0.00045 -0.00044 2.09366 A31 2.03010 -0.00002 0.00000 -0.00114 -0.00113 2.02896 A32 2.06341 0.00003 0.00000 -0.00015 -0.00016 2.06324 A33 2.10735 -0.00004 0.00000 -0.00042 -0.00042 2.10694 A34 2.09966 0.00001 0.00000 0.00073 0.00074 2.10040 A35 2.06328 -0.00003 0.00000 -0.00045 -0.00046 2.06281 A36 2.10736 0.00002 0.00000 0.00001 0.00002 2.10738 A37 2.09995 0.00001 0.00000 0.00054 0.00055 2.10050 A38 1.98252 -0.00004 0.00000 -0.00099 -0.00103 1.98149 A39 1.92033 0.00002 0.00000 0.00156 0.00157 1.92191 A40 1.87616 -0.00001 0.00000 -0.00124 -0.00123 1.87493 A41 1.91832 0.00004 0.00000 0.00067 0.00068 1.91900 A42 1.90369 0.00003 0.00000 0.00063 0.00065 1.90433 A43 1.85815 -0.00003 0.00000 -0.00067 -0.00068 1.85748 A44 1.98164 0.00001 0.00000 0.00043 0.00040 1.98204 A45 1.87521 -0.00004 0.00000 -0.00004 -0.00003 1.87517 A46 1.90339 0.00002 0.00000 0.00069 0.00069 1.90409 A47 1.91932 -0.00003 0.00000 -0.00095 -0.00094 1.91839 A48 1.85792 0.00002 0.00000 -0.00011 -0.00012 1.85781 A49 3.90096 -0.00002 0.00000 -0.00052 -0.00053 3.90042 A50 2.16179 0.00001 0.00000 -0.00043 -0.00043 2.16135 D1 -0.00858 0.00000 0.00000 -0.00101 -0.00101 -0.00959 D2 3.12559 0.00000 0.00000 -0.00208 -0.00208 3.12351 D3 0.00761 0.00000 0.00000 0.00215 0.00214 0.00975 D4 -3.12624 0.00000 0.00000 0.00200 0.00200 -3.12425 D5 -0.00613 0.00002 0.00000 0.00667 0.00667 0.00055 D6 2.64350 0.00003 0.00000 0.00520 0.00520 2.64871 D7 -1.77998 0.00001 0.00000 0.01013 0.01014 -1.76984 D8 -2.65119 -0.00001 0.00000 0.00329 0.00329 -2.64790 D9 -0.00156 0.00000 0.00000 0.00182 0.00182 0.00026 D10 1.85814 -0.00002 0.00000 0.00675 0.00675 1.86490 D11 1.76517 0.00000 0.00000 0.00830 0.00829 1.77347 D12 -1.86838 0.00001 0.00000 0.00683 0.00682 -1.86156 D13 -0.00868 -0.00001 0.00000 0.01176 0.01175 0.00307 D14 -0.00366 0.00000 0.00000 -0.00251 -0.00251 -0.00617 D15 3.12815 0.00000 0.00000 -0.00233 -0.00232 3.12583 D16 -2.68271 -0.00003 0.00000 -0.00538 -0.00538 -2.68809 D17 0.44911 -0.00004 0.00000 -0.00520 -0.00520 0.44391 D18 1.95172 -0.00001 0.00000 -0.00294 -0.00296 1.94876 D19 -1.19965 -0.00002 0.00000 -0.00276 -0.00278 -1.20243 D20 1.01141 0.00000 0.00000 -0.01019 -0.01020 1.00121 D21 -1.09972 -0.00005 0.00000 -0.00999 -0.00998 -1.10970 D22 3.13503 -0.00002 0.00000 -0.01105 -0.01105 3.12399 D23 -3.04354 0.00001 0.00000 -0.00968 -0.00968 -3.05323 D24 1.12851 -0.00005 0.00000 -0.00947 -0.00947 1.11905 D25 -0.91992 -0.00002 0.00000 -0.01053 -0.01053 -0.93045 D26 -0.93663 -0.00001 0.00000 -0.00907 -0.00907 -0.94570 D27 -3.04776 -0.00006 0.00000 -0.00886 -0.00885 -3.05662 D28 1.18699 -0.00003 0.00000 -0.00992 -0.00992 1.17707 D29 0.00629 0.00000 0.00000 -0.00057 -0.00057 0.00572 D30 -3.12592 0.00001 0.00000 0.00079 0.00078 -3.12514 D31 2.68901 0.00001 0.00000 -0.00157 -0.00157 2.68743 D32 -0.44321 0.00001 0.00000 -0.00022 -0.00022 -0.44343 D33 -1.94860 0.00001 0.00000 -0.00076 -0.00074 -1.94934 D34 1.20237 0.00002 0.00000 0.00059 0.00061 1.20298 D35 -0.99664 0.00001 0.00000 -0.01020 -0.01020 -1.00684 D36 1.11316 0.00000 0.00000 -0.00880 -0.00881 1.10436 D37 -3.11980 -0.00002 0.00000 -0.01001 -0.01001 -3.12981 D38 3.05780 0.00001 0.00000 -0.00963 -0.00963 3.04817 D39 -1.11557 0.00000 0.00000 -0.00823 -0.00824 -1.12381 D40 0.93465 -0.00002 0.00000 -0.00944 -0.00944 0.92521 D41 0.94969 0.00001 0.00000 -0.00899 -0.00899 0.94070 D42 3.05949 0.00000 0.00000 -0.00759 -0.00760 3.05190 D43 -1.17347 -0.00002 0.00000 -0.00880 -0.00880 -1.18227 D44 -1.14913 -0.00004 0.00000 -0.00021 -0.00020 -1.14933 D45 1.82201 -0.00001 0.00000 0.00091 0.00092 1.82292 D46 0.58738 -0.00002 0.00000 0.00156 0.00156 0.58893 D47 -2.72468 0.00001 0.00000 0.00268 0.00267 -2.72200 D48 -2.95413 0.00000 0.00000 0.00076 0.00076 -2.95337 D49 0.01700 0.00002 0.00000 0.00188 0.00188 0.01888 D50 1.20262 0.00003 0.00000 -0.00928 -0.00929 1.19333 D51 -0.95620 -0.00001 0.00000 -0.01064 -0.01064 -0.96684 D52 -2.97281 0.00002 0.00000 -0.00997 -0.00998 -2.98279 D53 -0.55277 0.00001 0.00000 -0.01190 -0.01190 -0.56467 D54 -2.71159 -0.00003 0.00000 -0.01326 -0.01325 -2.72484 D55 1.55499 0.00000 0.00000 -0.01259 -0.01259 1.54240 D56 2.97416 -0.00001 0.00000 -0.01068 -0.01068 2.96348 D57 0.81534 -0.00004 0.00000 -0.01203 -0.01203 0.80331 D58 -1.20127 -0.00001 0.00000 -0.01136 -0.01137 -1.21264 D59 1.15069 -0.00003 0.00000 -0.00071 -0.00072 1.14997 D60 -1.82159 -0.00002 0.00000 -0.00143 -0.00144 -1.82302 D61 -0.58847 0.00000 0.00000 0.00072 0.00072 -0.58775 D62 2.72244 0.00001 0.00000 0.00000 0.00001 2.72244 D63 2.95272 0.00001 0.00000 0.00073 0.00073 2.95345 D64 -0.01956 0.00002 0.00000 0.00001 0.00001 -0.01955 D65 -1.18569 -0.00002 0.00000 -0.01029 -0.01028 -1.19596 D66 2.99133 -0.00004 0.00000 -0.01139 -0.01138 2.97995 D67 0.57192 -0.00002 0.00000 -0.01108 -0.01109 0.56084 D68 -1.53425 -0.00003 0.00000 -0.01218 -0.01219 -1.54643 D69 -2.95508 -0.00002 0.00000 -0.01097 -0.01097 -2.96605 D70 1.22193 -0.00004 0.00000 -0.01207 -0.01207 1.20986 D71 -0.00402 0.00004 0.00000 0.00419 0.00419 0.00017 D72 2.96901 0.00003 0.00000 0.00485 0.00485 2.97385 D73 -2.97593 0.00002 0.00000 0.00319 0.00319 -2.97274 D74 -0.00290 0.00001 0.00000 0.00385 0.00385 0.00095 D75 -0.01310 0.00001 0.00000 0.01559 0.01559 0.00249 D76 2.07711 -0.00001 0.00000 0.01629 0.01629 2.09340 D77 -2.17489 0.00000 0.00000 0.01602 0.01602 -2.15887 D78 2.14682 0.00003 0.00000 0.01743 0.01742 2.16424 D79 -2.04616 0.00001 0.00000 0.01813 0.01813 -2.02803 D80 -0.01497 0.00003 0.00000 0.01786 0.01786 0.00289 D81 -2.10530 0.00004 0.00000 0.01736 0.01736 -2.08794 D82 -0.01509 0.00001 0.00000 0.01807 0.01807 0.00298 D83 2.01609 0.00003 0.00000 0.01780 0.01780 2.03389 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.033629 0.001800 NO RMS Displacement 0.008534 0.001200 NO Predicted change in Energy=-4.826129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.357608 3.529075 -1.913507 2 6 0 -0.992630 1.740410 -0.417818 3 6 0 0.169486 2.536356 -0.412589 4 1 0 -1.040604 0.668160 -0.211980 5 1 0 1.185455 2.192782 -0.202452 6 6 0 -0.067635 3.658933 -1.361829 7 8 0 0.590643 4.611408 -1.748150 8 6 0 -1.947951 2.370666 -1.370487 9 8 0 -3.071735 2.102755 -1.764350 10 6 0 -2.033912 2.091882 1.443902 11 6 0 0.208279 3.621214 1.457701 12 6 0 -2.175818 3.470029 1.296439 13 6 0 -1.021652 4.257465 1.303629 14 1 0 -3.146628 3.908896 1.020269 15 1 0 -1.073902 5.323258 1.034065 16 6 0 -0.945182 1.544205 2.302018 17 6 0 0.313747 2.401539 2.308207 18 1 0 -0.693894 0.497110 1.985445 19 1 0 -1.347093 1.471793 3.351511 20 1 0 0.522823 2.741432 3.361212 21 1 0 1.197202 1.785780 1.991768 22 1 0 1.142753 4.181812 1.291157 23 1 0 -2.895769 1.428010 1.265951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360004 0.000000 3 C 2.360141 1.408570 0.000000 4 H 3.343729 1.092882 2.234887 0.000000 5 H 3.343734 2.234966 1.092883 2.698129 0.000000 6 C 1.408987 2.329700 1.489114 3.348663 2.250330 7 O 2.234831 3.538243 2.503385 4.535415 2.931336 8 C 1.409002 1.489107 2.329927 2.250321 3.348758 9 O 2.234920 2.503421 3.538471 2.931452 4.535558 10 C 3.714176 2.161898 2.915317 2.399081 3.617317 11 C 3.718271 2.914992 2.162500 3.614979 2.398208 12 C 3.313111 2.707433 3.048437 3.378537 3.895663 13 C 3.315628 3.049556 2.706738 3.896222 3.376762 14 H 3.457152 3.377889 3.864396 4.056618 4.817368 15 H 3.462335 3.866700 3.377224 4.819095 4.053831 16 C 4.677655 2.727317 3.097731 2.663972 3.351512 17 C 4.678423 3.094338 2.727951 3.345178 2.665870 18 H 4.983488 2.722262 3.264125 2.231174 3.345765 19 H 5.652693 3.795477 4.195444 3.665819 4.423152 20 H 5.655003 4.192817 3.795849 4.417065 3.666033 21 H 4.981697 3.256306 2.720385 3.333669 2.231679 22 H 4.116764 3.666184 2.560767 4.401389 2.487757 23 H 4.109667 2.560197 3.666294 2.490640 4.404256 6 7 8 9 10 6 C 0.000000 7 O 1.220566 0.000000 8 C 2.279319 3.407053 0.000000 9 O 3.407100 4.439213 1.220571 0.000000 10 C 3.767495 4.839989 2.829468 3.371954 0.000000 11 C 2.833249 3.377006 3.769860 4.842088 2.714123 12 C 3.398015 4.269142 2.893616 3.469947 1.393260 13 C 2.893623 3.469601 3.401314 4.272951 2.394598 14 H 3.900906 4.703708 3.085237 3.319918 2.172359 15 H 3.085913 3.319361 3.906869 4.711062 3.395788 16 C 4.320409 5.307575 3.895622 4.622721 1.490519 17 C 3.898160 4.627551 4.318451 5.304383 2.520797 18 H 4.646887 5.702386 4.042913 4.721565 2.152258 19 H 5.351277 6.294327 4.844199 5.435488 2.120189 20 H 4.847428 5.441230 5.350809 6.292864 3.261118 21 H 4.044147 4.726423 4.640995 5.694973 3.291497 22 H 2.962562 3.118777 4.462852 5.605400 3.805567 23 H 4.458765 5.601240 2.955971 3.109497 1.102356 11 12 13 14 15 11 C 0.000000 12 C 2.394322 0.000000 13 C 1.393299 1.397214 0.000000 14 H 3.395513 1.100612 2.171939 0.000000 15 H 2.172650 2.171985 1.100595 2.509344 0.000000 16 C 2.521370 2.496889 2.892129 3.475775 3.988172 17 C 1.490668 2.891934 2.497385 3.988121 3.476413 18 H 3.294306 3.392503 3.835697 4.311352 4.933683 19 H 3.259710 2.983799 3.472708 3.822628 4.503218 20 H 2.120450 3.475170 2.986203 4.506424 3.825045 21 H 2.152212 3.833725 3.392061 4.931561 4.311480 22 H 1.102383 3.394050 2.165763 4.306583 2.506502 23 H 3.805525 2.165433 3.394046 2.505611 4.306498 16 17 18 19 20 16 C 0.000000 17 C 1.523142 0.000000 18 H 1.122396 2.178616 0.000000 19 H 1.126149 2.170554 1.800781 0.000000 20 H 2.170318 1.126081 2.900020 2.260236 0.000000 21 H 2.178170 1.122402 2.288439 2.901884 1.800954 22 H 3.512589 2.211563 4.175205 4.217653 2.596947 23 H 2.211725 3.512129 2.496497 2.598052 4.219238 21 22 23 21 H 0.000000 22 H 2.496957 0.000000 23 H 4.172196 4.888120 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 2.155090 0.001264 0.218759 2 6 0 0.276975 0.703862 -1.025692 3 6 0 0.278101 -0.704708 -1.025741 4 1 0 -0.143483 1.348269 -1.801802 5 1 0 -0.140859 -1.349858 -1.802044 6 6 0 1.468137 -1.138966 -0.242992 7 8 0 1.951930 -2.218475 0.057653 8 6 0 1.466416 1.140352 -0.243295 9 8 0 1.948057 2.220736 0.057680 10 6 0 -1.302227 1.356126 0.298874 11 6 0 -1.304997 -1.357993 0.294648 12 6 0 -0.846463 0.695320 1.437640 13 6 0 -0.847928 -0.701892 1.435657 14 1 0 -0.349717 1.249672 2.248370 15 1 0 -0.353152 -1.259668 2.245219 16 6 0 -2.401402 0.763330 -0.514793 17 6 0 -2.401736 -0.759808 -0.518635 18 1 0 -2.353378 1.148946 -1.567772 19 1 0 -3.375189 1.131149 -0.085072 20 1 0 -3.376981 -1.129070 -0.093663 21 1 0 -2.350828 -1.139485 -1.573642 22 1 0 -1.155887 -2.445003 0.187758 23 1 0 -1.150397 2.443108 0.195882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576401 0.8578341 0.6508436 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 468.5983779709 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) = -0.515040354216E-01 A.U. after 13 cycles Convg = 0.7534D-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 -0.000009857 -0.000008043 -0.000024791 2 6 -0.000046555 -0.000007535 0.000113640 3 6 -0.000019564 -0.000007148 0.000170907 4 1 0.000029365 -0.000047432 -0.000014420 5 1 0.000034548 -0.000047998 -0.000034083 6 6 -0.000024499 0.000040160 -0.000061021 7 8 -0.000008295 0.000019427 0.000013227 8 6 0.000000014 0.000108317 -0.000016609 9 8 0.000012386 0.000000971 -0.000011718 10 6 -0.000026518 0.000061164 -0.000103515 11 6 -0.000093325 0.000006751 -0.000120722 12 6 0.000102713 -0.000048840 0.000000194 13 6 0.000087666 -0.000246890 0.000105826 14 1 0.000005030 0.000015477 -0.000008256 15 1 0.000009514 -0.000014593 -0.000030665 16 6 0.000021129 0.000160918 0.000036601 17 6 -0.000148090 0.000018587 -0.000031109 18 1 -0.000003799 0.000015628 -0.000035411 19 1 0.000070077 0.000022604 0.000012842 20 1 -0.000021757 -0.000028400 0.000021305 21 1 0.000033608 0.000041981 -0.000019555 22 1 -0.000009549 -0.000008115 0.000021575 23 1 0.000005759 -0.000046990 0.000015758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246890 RMS 0.000062714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000219927 RMS 0.000035657 Search for a saddle point. Step number 46 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 21 22 30 32 33 35 36 37 38 39 40 41 43 44 45 46 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 0 0 Eigenvalues --- -0.06734 0.00121 0.00409 0.00697 0.00919 Eigenvalues --- 0.01065 0.01398 0.01554 0.01870 0.02156 Eigenvalues --- 0.02307 0.02551 0.02953 0.03025 0.03155 Eigenvalues --- 0.03295 0.03453 0.03606 0.03818 0.03896 Eigenvalues --- 0.04092 0.04466 0.04756 0.05066 0.05596 Eigenvalues --- 0.06313 0.07260 0.07447 0.08089 0.08937 Eigenvalues --- 0.09129 0.09960 0.10424 0.10893 0.12137 Eigenvalues --- 0.12587 0.13780 0.15439 0.16987 0.22004 Eigenvalues --- 0.25968 0.28564 0.29202 0.29850 0.31220 Eigenvalues --- 0.31519 0.32350 0.33340 0.33700 0.35498 Eigenvalues --- 0.35846 0.36511 0.37310 0.38700 0.40643 Eigenvalues --- 0.42526 0.48340 0.51141 0.51788 0.52480 Eigenvalues --- 0.82556 1.10801 1.11615 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D61 1 0.58226 0.55339 -0.16149 -0.14612 0.14106 D6 D67 D62 D68 D53 1 0.13772 -0.12673 0.12209 -0.11991 0.11510 RFO step: Lambda0=6.263036482D-08 Lambda=-1.81130703D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155836 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66260 -0.00001 0.00000 -0.00004 -0.00004 2.66256 R2 2.66263 -0.00001 0.00000 -0.00007 -0.00007 2.66256 R3 2.66181 -0.00003 0.00000 -0.00023 -0.00023 2.66158 R4 2.06525 0.00004 0.00000 0.00011 0.00011 2.06536 R5 2.81400 0.00007 0.00000 0.00025 0.00025 2.81425 R6 4.08539 -0.00007 0.00000 0.00087 0.00087 4.08627 R7 2.06525 0.00004 0.00000 0.00016 0.00016 2.06541 R8 2.81402 0.00009 0.00000 0.00031 0.00031 2.81432 R9 4.08653 -0.00009 0.00000 -0.00026 -0.00026 4.08627 R10 2.30654 0.00001 0.00000 0.00001 0.00001 2.30654 R11 2.30655 -0.00001 0.00000 0.00000 0.00000 2.30654 R12 2.63288 -0.00013 0.00000 -0.00044 -0.00044 2.63244 R13 2.81667 -0.00003 0.00000 -0.00009 -0.00009 2.81659 R14 2.08315 0.00002 0.00000 0.00001 0.00001 2.08316 R15 2.63295 -0.00022 0.00000 -0.00058 -0.00058 2.63238 R16 2.81695 -0.00012 0.00000 -0.00036 -0.00036 2.81660 R17 2.08320 -0.00002 0.00000 -0.00001 -0.00001 2.08320 R18 2.64035 -0.00009 0.00000 0.00012 0.00012 2.64047 R19 2.07985 0.00000 0.00000 0.00005 0.00005 2.07990 R20 2.07982 -0.00001 0.00000 0.00007 0.00007 2.07989 R21 2.87832 -0.00013 0.00000 -0.00043 -0.00043 2.87790 R22 2.12102 -0.00001 0.00000 0.00006 0.00006 2.12109 R23 2.12811 -0.00001 0.00000 -0.00006 -0.00006 2.12805 R24 2.12798 0.00001 0.00000 0.00001 0.00001 2.12800 R25 2.12103 0.00001 0.00000 0.00011 0.00011 2.12114 A1 1.88437 -0.00001 0.00000 -0.00005 -0.00005 1.88432 A2 2.20176 -0.00002 0.00000 -0.00023 -0.00023 2.20153 A3 1.86764 -0.00002 0.00000 -0.00016 -0.00016 1.86748 A4 1.87792 -0.00001 0.00000 -0.00022 -0.00023 1.87769 A5 2.10318 0.00003 0.00000 0.00019 0.00019 2.10337 A6 1.54696 0.00002 0.00000 0.00009 0.00009 1.54705 A7 1.74479 0.00000 0.00000 0.00061 0.00062 1.74541 A8 2.20190 -0.00001 0.00000 -0.00014 -0.00014 2.20176 A9 1.86737 0.00000 0.00000 0.00012 0.00012 1.86749 A10 1.87705 0.00000 0.00000 0.00048 0.00048 1.87753 A11 2.10318 0.00000 0.00000 -0.00010 -0.00010 2.10308 A12 1.54553 0.00002 0.00000 0.00126 0.00126 1.54679 A13 1.74770 -0.00001 0.00000 -0.00176 -0.00176 1.74594 A14 1.90276 0.00001 0.00000 -0.00005 -0.00005 1.90270 A15 2.02836 -0.00001 0.00000 0.00006 0.00006 2.02842 A16 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A17 1.90259 0.00003 0.00000 0.00015 0.00015 1.90274 A18 2.02846 -0.00002 0.00000 -0.00008 -0.00008 2.02838 A19 2.35210 0.00000 0.00000 -0.00008 -0.00008 2.35203 A20 1.68980 -0.00002 0.00000 -0.00115 -0.00115 1.68865 A21 1.65512 0.00001 0.00000 0.00023 0.00023 1.65535 A22 1.71090 0.00000 0.00000 0.00019 0.00019 1.71109 A23 2.09299 -0.00006 0.00000 -0.00022 -0.00023 2.09277 A24 2.09322 0.00004 0.00000 0.00095 0.00095 2.09417 A25 2.02944 0.00002 0.00000 -0.00043 -0.00043 2.02901 A26 1.68868 -0.00002 0.00000 -0.00041 -0.00041 1.68827 A27 1.65515 0.00003 0.00000 0.00013 0.00013 1.65528 A28 1.71091 0.00000 0.00000 0.00006 0.00006 1.71098 A29 2.09345 -0.00003 0.00000 -0.00040 -0.00040 2.09305 A30 2.09366 0.00002 0.00000 0.00023 0.00023 2.09389 A31 2.02896 0.00000 0.00000 0.00026 0.00026 2.02922 A32 2.06324 -0.00002 0.00000 0.00000 0.00000 2.06325 A33 2.10694 0.00002 0.00000 0.00029 0.00029 2.10723 A34 2.10040 -0.00001 0.00000 -0.00038 -0.00038 2.10002 A35 2.06281 0.00008 0.00000 0.00055 0.00055 2.06336 A36 2.10738 -0.00005 0.00000 -0.00028 -0.00028 2.10710 A37 2.10050 -0.00003 0.00000 -0.00049 -0.00049 2.10001 A38 1.98149 0.00003 0.00000 0.00058 0.00058 1.98207 A39 1.92191 -0.00003 0.00000 -0.00077 -0.00077 1.92114 A40 1.87493 0.00005 0.00000 0.00063 0.00063 1.87556 A41 1.91900 0.00000 0.00000 -0.00015 -0.00015 1.91885 A42 1.90433 -0.00006 0.00000 -0.00071 -0.00071 1.90362 A43 1.85748 0.00002 0.00000 0.00043 0.00043 1.85791 A44 1.98204 0.00000 0.00000 0.00001 0.00001 1.98205 A45 1.87517 0.00004 0.00000 0.00059 0.00059 1.87577 A46 1.90409 -0.00004 0.00000 -0.00041 -0.00041 1.90368 A47 1.91839 0.00005 0.00000 0.00062 0.00062 1.91900 A48 1.85781 0.00000 0.00000 -0.00014 -0.00014 1.85767 A49 3.90042 0.00005 0.00000 0.00063 0.00063 3.90105 A50 2.16135 -0.00003 0.00000 -0.00042 -0.00042 2.16093 D1 -0.00959 0.00001 0.00000 0.00085 0.00085 -0.00874 D2 3.12351 0.00001 0.00000 0.00136 0.00136 3.12488 D3 0.00975 0.00000 0.00000 -0.00080 -0.00080 0.00895 D4 -3.12425 0.00000 0.00000 -0.00038 -0.00038 -3.12462 D5 0.00055 0.00001 0.00000 -0.00003 -0.00003 0.00051 D6 2.64871 0.00000 0.00000 -0.00029 -0.00029 2.64842 D7 -1.76984 -0.00002 0.00000 -0.00202 -0.00202 -1.77187 D8 -2.64790 0.00001 0.00000 0.00032 0.00032 -2.64757 D9 0.00026 0.00000 0.00000 0.00007 0.00007 0.00033 D10 1.86490 -0.00001 0.00000 -0.00166 -0.00167 1.86323 D11 1.77347 0.00003 0.00000 -0.00021 -0.00021 1.77326 D12 -1.86156 0.00002 0.00000 -0.00046 -0.00046 -1.86202 D13 0.00307 0.00000 0.00000 -0.00220 -0.00220 0.00088 D14 -0.00617 0.00000 0.00000 0.00045 0.00045 -0.00572 D15 3.12583 -0.00001 0.00000 -0.00009 -0.00009 3.12574 D16 -2.68809 0.00002 0.00000 0.00092 0.00092 -2.68717 D17 0.44391 0.00001 0.00000 0.00038 0.00038 0.44429 D18 1.94876 -0.00001 0.00000 0.00040 0.00040 1.94915 D19 -1.20243 -0.00002 0.00000 -0.00014 -0.00014 -1.20257 D20 1.00121 -0.00002 0.00000 0.00204 0.00204 1.00325 D21 -1.10970 0.00004 0.00000 0.00242 0.00242 -1.10728 D22 3.12399 0.00002 0.00000 0.00279 0.00279 3.12677 D23 -3.05323 -0.00003 0.00000 0.00178 0.00178 -3.05145 D24 1.11905 0.00003 0.00000 0.00216 0.00216 1.12121 D25 -0.93045 0.00001 0.00000 0.00253 0.00253 -0.92793 D26 -0.94570 0.00001 0.00000 0.00203 0.00203 -0.94367 D27 -3.05662 0.00007 0.00000 0.00242 0.00242 -3.05420 D28 1.17707 0.00004 0.00000 0.00278 0.00278 1.17985 D29 0.00572 -0.00001 0.00000 -0.00057 -0.00057 0.00516 D30 -3.12514 -0.00001 0.00000 -0.00122 -0.00122 -3.12636 D31 2.68743 -0.00002 0.00000 -0.00082 -0.00082 2.68661 D32 -0.44343 -0.00002 0.00000 -0.00147 -0.00147 -0.44490 D33 -1.94934 0.00000 0.00000 -0.00042 -0.00042 -1.94976 D34 1.20298 0.00000 0.00000 -0.00107 -0.00107 1.20191 D35 -1.00684 0.00002 0.00000 0.00203 0.00203 -1.00481 D36 1.10436 0.00000 0.00000 0.00158 0.00158 1.10594 D37 -3.12981 0.00000 0.00000 0.00188 0.00188 -3.12792 D38 3.04817 0.00002 0.00000 0.00160 0.00160 3.04977 D39 -1.12381 0.00000 0.00000 0.00115 0.00115 -1.12267 D40 0.92521 0.00000 0.00000 0.00145 0.00145 0.92666 D41 0.94070 0.00002 0.00000 0.00159 0.00159 0.94229 D42 3.05190 -0.00001 0.00000 0.00114 0.00114 3.05304 D43 -1.18227 0.00000 0.00000 0.00144 0.00144 -1.18082 D44 -1.14933 -0.00001 0.00000 -0.00035 -0.00035 -1.14968 D45 1.82292 -0.00001 0.00000 -0.00095 -0.00095 1.82198 D46 0.58893 -0.00002 0.00000 -0.00083 -0.00083 0.58810 D47 -2.72200 -0.00002 0.00000 -0.00142 -0.00142 -2.72343 D48 -2.95337 -0.00001 0.00000 -0.00011 -0.00011 -2.95348 D49 0.01888 -0.00001 0.00000 -0.00070 -0.00070 0.01817 D50 1.19333 -0.00001 0.00000 0.00038 0.00038 1.19371 D51 -0.96684 -0.00001 0.00000 0.00075 0.00075 -0.96609 D52 -2.98279 -0.00004 0.00000 0.00029 0.00029 -2.98250 D53 -0.56467 0.00001 0.00000 0.00164 0.00164 -0.56304 D54 -2.72484 0.00002 0.00000 0.00200 0.00200 -2.72284 D55 1.54240 -0.00001 0.00000 0.00154 0.00154 1.54394 D56 2.96348 0.00000 0.00000 0.00064 0.00064 2.96411 D57 0.80331 0.00001 0.00000 0.00100 0.00100 0.80431 D58 -1.21264 -0.00002 0.00000 0.00054 0.00054 -1.21210 D59 1.14997 0.00001 0.00000 0.00015 0.00014 1.15012 D60 -1.82302 0.00002 0.00000 0.00163 0.00163 -1.82139 D61 -0.58775 -0.00001 0.00000 0.00033 0.00033 -0.58742 D62 2.72244 0.00000 0.00000 0.00181 0.00181 2.72426 D63 2.95345 0.00001 0.00000 0.00002 0.00002 2.95347 D64 -0.01955 0.00001 0.00000 0.00151 0.00151 -0.01804 D65 -1.19596 0.00001 0.00000 0.00100 0.00100 -1.19497 D66 2.97995 0.00002 0.00000 0.00109 0.00109 2.98104 D67 0.56084 -0.00001 0.00000 0.00051 0.00051 0.56135 D68 -1.54643 0.00001 0.00000 0.00061 0.00061 -1.54582 D69 -2.96605 -0.00002 0.00000 0.00081 0.00081 -2.96525 D70 1.20986 0.00000 0.00000 0.00090 0.00090 1.21077 D71 0.00017 0.00000 0.00000 -0.00027 -0.00027 -0.00010 D72 2.97385 -0.00001 0.00000 -0.00173 -0.00173 2.97212 D73 -2.97274 0.00000 0.00000 0.00025 0.00025 -2.97249 D74 0.00095 -0.00001 0.00000 -0.00121 -0.00121 -0.00026 D75 0.00249 0.00000 0.00000 -0.00146 -0.00146 0.00103 D76 2.09340 0.00002 0.00000 -0.00098 -0.00098 2.09242 D77 -2.15887 0.00003 0.00000 -0.00103 -0.00103 -2.15990 D78 2.16424 -0.00003 0.00000 -0.00216 -0.00216 2.16208 D79 -2.02803 0.00000 0.00000 -0.00168 -0.00168 -2.02972 D80 0.00289 0.00000 0.00000 -0.00174 -0.00174 0.00115 D81 -2.08794 -0.00004 0.00000 -0.00213 -0.00213 -2.09007 D82 0.00298 -0.00001 0.00000 -0.00166 -0.00166 0.00132 D83 2.03389 -0.00001 0.00000 -0.00171 -0.00171 2.03218 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.006916 0.001800 NO RMS Displacement 0.001558 0.001200 NO Predicted change in Energy=-8.743303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.356514 3.530503 -1.912981 2 6 0 -0.993842 1.740385 -0.418145 3 6 0 0.169039 2.534995 -0.412231 4 1 0 -1.042699 0.667901 -0.213420 5 1 0 1.184689 2.189928 -0.202564 6 6 0 -0.066719 3.658826 -1.360580 7 8 0 0.592326 4.611460 -1.745210 8 6 0 -1.948360 2.372663 -1.370484 9 8 0 -3.072382 2.106325 -1.764730 10 6 0 -2.034141 2.091076 1.444809 11 6 0 0.208064 3.621271 1.457070 12 6 0 -2.176173 3.468857 1.296258 13 6 0 -1.022021 4.256434 1.302510 14 1 0 -3.146843 3.907674 1.019421 15 1 0 -1.074689 5.321599 1.030405 16 6 0 -0.944430 1.544508 2.302307 17 6 0 0.313747 2.402544 2.308576 18 1 0 -0.692459 0.497885 1.984594 19 1 0 -1.345099 1.471339 3.352186 20 1 0 0.521825 2.742838 3.361655 21 1 0 1.198192 1.787724 1.992868 22 1 0 1.142289 4.182075 1.289850 23 1 0 -2.895426 1.426160 1.267949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360210 0.000000 3 C 2.360212 1.408450 0.000000 4 H 3.343872 1.092942 2.234698 0.000000 5 H 3.343708 2.234851 1.092966 2.697766 0.000000 6 C 1.408966 2.329841 1.489277 3.348753 2.250485 7 O 2.234858 3.538376 2.503540 4.535564 2.931633 8 C 1.408964 1.489238 2.329802 2.250607 3.348645 9 O 2.234830 2.503504 3.538336 2.931764 4.535417 10 C 3.715627 2.162361 2.915418 2.399606 3.617247 11 C 3.716637 2.915260 2.162361 3.616261 2.399359 12 C 3.312832 2.706418 3.048123 3.377758 3.895833 13 C 3.313344 3.048271 2.705978 3.895645 3.377168 14 H 3.456373 3.376263 3.863799 4.055052 4.817267 15 H 3.457018 3.863926 3.375384 4.817160 4.053685 16 C 4.677889 2.727942 3.096707 2.665892 3.350237 17 C 4.677992 3.095683 2.727870 3.348044 2.666377 18 H 4.982854 2.721726 3.261405 2.232227 3.342207 19 H 5.653519 3.796204 4.194617 3.667493 4.421814 20 H 5.654234 4.193930 3.796034 4.419759 3.667255 21 H 4.981913 3.258871 2.720674 3.338159 2.232011 22 H 4.114207 3.666355 2.560697 4.402660 2.489528 23 H 4.112764 2.560796 3.666533 2.490384 4.403758 6 7 8 9 10 6 C 0.000000 7 O 1.220570 0.000000 8 C 2.279229 3.407009 0.000000 9 O 3.406994 4.439163 1.220571 0.000000 10 C 3.768129 4.840133 2.830640 3.373324 0.000000 11 C 2.831266 3.373830 3.768852 4.841114 2.714614 12 C 3.397745 4.268566 2.892240 3.468333 1.393026 13 C 2.891676 3.467097 3.398763 4.270236 2.394455 14 H 3.900448 4.703178 3.082898 3.316911 2.172346 15 H 3.081822 3.314706 3.901767 4.705480 3.395373 16 C 4.319428 5.305677 3.896550 4.624349 1.490473 17 C 3.896884 4.624943 4.318969 5.305227 2.521048 18 H 4.644705 5.699439 4.043343 4.723192 2.151682 19 H 5.350656 6.292648 4.845608 5.437789 2.120599 20 H 4.846125 5.438455 5.350886 6.293115 3.260684 21 H 4.043097 4.723747 4.642744 5.697267 3.292471 22 H 2.959776 3.114230 4.461329 5.603807 3.806048 23 H 4.460443 5.602649 2.958738 3.113050 1.102363 11 12 13 14 15 11 C 0.000000 12 C 2.394509 0.000000 13 C 1.392993 1.397277 0.000000 14 H 3.395432 1.100636 2.171783 0.000000 15 H 2.172237 2.171773 1.100632 2.508610 0.000000 16 C 2.521034 2.496486 2.891394 3.475769 3.987621 17 C 1.490479 2.891628 2.496668 3.987859 3.475968 18 H 3.293138 3.391443 3.834128 4.310710 4.932016 19 H 3.259752 2.984560 3.473083 3.824108 4.504252 20 H 2.120739 3.474501 2.985718 4.505777 3.825388 21 H 2.151587 3.833772 3.391234 4.931644 4.310521 22 H 1.102380 3.394247 2.165624 4.306400 2.506156 23 H 3.806038 2.165811 3.394303 2.506569 4.306501 16 17 18 19 20 16 C 0.000000 17 C 1.522917 0.000000 18 H 1.122430 2.178334 0.000000 19 H 1.126115 2.169800 1.801072 0.000000 20 H 2.169820 1.126087 2.900103 2.258806 0.000000 21 H 2.178471 1.122460 2.288736 2.901064 1.800914 22 H 3.512297 2.211564 4.173994 4.217631 2.597836 23 H 2.211399 3.512125 2.495664 2.598000 4.218395 21 22 23 21 H 0.000000 22 H 2.496052 0.000000 23 H 4.173002 4.888629 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 2.155039 0.000067 0.218221 2 6 0 0.277194 0.704301 -1.026104 3 6 0 0.277329 -0.704149 -1.026322 4 1 0 -0.142477 1.348927 -1.802541 5 1 0 -0.141756 -1.348838 -1.803058 6 6 0 1.466937 -1.139557 -0.243253 7 8 0 1.949200 -2.219530 0.058196 8 6 0 1.466953 1.139672 -0.243316 9 8 0 1.949414 2.219632 0.057864 10 6 0 -1.302963 1.357190 0.297771 11 6 0 -1.303943 -1.357423 0.296031 12 6 0 -0.845687 0.697642 1.436374 13 6 0 -0.846150 -0.699635 1.435403 14 1 0 -0.348000 1.252587 2.246153 15 1 0 -0.348617 -1.256022 2.244281 16 6 0 -2.401766 0.762254 -0.514750 17 6 0 -2.401855 -0.760662 -0.516368 18 1 0 -2.353108 1.146193 -1.568350 19 1 0 -3.376094 1.129775 -0.086091 20 1 0 -3.376746 -1.129027 -0.089792 21 1 0 -2.352032 -1.142541 -1.570694 22 1 0 -1.154098 -2.444420 0.190084 23 1 0 -1.152584 2.444208 0.192968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578590 0.8581488 0.6509628 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 468.6276391310 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) = -0.515046852170E-01 A.U. after 11 cycles Convg = 0.6849D-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 0.000008165 0.000006513 0.000018647 2 6 -0.000015865 -0.000025787 -0.000024753 3 6 0.000058644 0.000030227 -0.000024681 4 1 -0.000017018 0.000010184 0.000007374 5 1 -0.000024875 0.000005958 0.000013418 6 6 -0.000001052 -0.000014854 0.000004478 7 8 -0.000005051 -0.000012446 -0.000002958 8 6 -0.000007500 -0.000008784 0.000000994 9 8 0.000005300 -0.000000669 0.000000551 10 6 -0.000017725 0.000008434 0.000022427 11 6 0.000015413 0.000018617 -0.000009799 12 6 -0.000001613 0.000041640 -0.000039817 13 6 -0.000069028 0.000023489 -0.000026683 14 1 -0.000001964 -0.000003601 0.000008319 15 1 -0.000003881 0.000012748 0.000021162 16 6 0.000031182 -0.000059382 0.000001816 17 6 0.000072559 -0.000020582 -0.000010666 18 1 0.000003528 -0.000010619 0.000019565 19 1 -0.000014427 -0.000015493 -0.000005801 20 1 0.000006159 0.000024272 0.000005901 21 1 -0.000010075 -0.000015484 0.000017057 22 1 -0.000002617 -0.000008933 0.000013006 23 1 -0.000008259 0.000014554 -0.000009558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072559 RMS 0.000022090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070850 RMS 0.000012803 Search for a saddle point. Step number 47 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 21 22 30 32 33 35 36 37 38 39 40 41 43 44 45 46 47 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 0 0 0 Eigenvalues --- -0.06687 -0.00107 0.00416 0.00756 0.00888 Eigenvalues --- 0.01078 0.01463 0.01548 0.01939 0.02155 Eigenvalues --- 0.02312 0.02554 0.02969 0.03046 0.03155 Eigenvalues --- 0.03301 0.03465 0.03606 0.03819 0.03895 Eigenvalues --- 0.04138 0.04486 0.04756 0.05066 0.05614 Eigenvalues --- 0.06334 0.07278 0.07450 0.08275 0.08931 Eigenvalues --- 0.09151 0.09963 0.10428 0.10892 0.12169 Eigenvalues --- 0.12590 0.13788 0.15440 0.17008 0.22009 Eigenvalues --- 0.25970 0.28582 0.29209 0.29857 0.31218 Eigenvalues --- 0.31518 0.32351 0.33358 0.33704 0.35499 Eigenvalues --- 0.35845 0.36525 0.37325 0.38732 0.40647 Eigenvalues --- 0.42548 0.48344 0.51178 0.51797 0.52691 Eigenvalues --- 0.82549 1.10802 1.11617 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D61 1 0.58297 0.55301 -0.16063 -0.14607 0.13993 D6 D67 D62 D68 D53 1 0.13871 -0.12690 0.12130 -0.11935 0.11439 RFO step: Lambda0=1.274170366D-09 Lambda=-1.06966388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07921166 RMS(Int)= 0.00264344 Iteration 2 RMS(Cart)= 0.00366288 RMS(Int)= 0.00075948 Iteration 3 RMS(Cart)= 0.00000626 RMS(Int)= 0.00075947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 -0.00001 0.00000 -0.00086 -0.00052 2.66205 R2 2.66256 0.00000 0.00000 -0.00052 -0.00026 2.66230 R3 2.66158 0.00004 0.00000 0.00550 0.00460 2.66618 R4 2.06536 -0.00001 0.00000 -0.00116 -0.00116 2.06420 R5 2.81425 -0.00001 0.00000 0.00114 0.00096 2.81521 R6 4.08627 0.00000 0.00000 0.00099 0.00076 4.08703 R7 2.06541 -0.00002 0.00000 -0.00397 -0.00397 2.06144 R8 2.81432 -0.00002 0.00000 -0.00527 -0.00531 2.80901 R9 4.08627 0.00001 0.00000 0.00733 0.00722 4.09349 R10 2.30654 -0.00001 0.00000 -0.00006 -0.00006 2.30649 R11 2.30654 0.00000 0.00000 -0.00050 -0.00050 2.30604 R12 2.63244 0.00004 0.00000 0.00251 0.00288 2.63532 R13 2.81659 0.00007 0.00000 0.00504 0.00497 2.82155 R14 2.08316 0.00000 0.00000 0.00004 0.00004 2.08321 R15 2.63238 0.00007 0.00000 0.00752 0.00779 2.64016 R16 2.81660 0.00004 0.00000 0.00598 0.00594 2.82254 R17 2.08320 -0.00001 0.00000 -0.00088 -0.00088 2.08231 R18 2.64047 -0.00001 0.00000 -0.00015 0.00053 2.64100 R19 2.07990 0.00000 0.00000 -0.00025 -0.00025 2.07965 R20 2.07989 0.00001 0.00000 -0.00021 -0.00021 2.07968 R21 2.87790 0.00004 0.00000 0.00623 0.00610 2.88400 R22 2.12109 0.00001 0.00000 0.00105 0.00105 2.12213 R23 2.12805 0.00000 0.00000 -0.00008 -0.00008 2.12797 R24 2.12800 0.00001 0.00000 0.00262 0.00262 2.13062 R25 2.12114 0.00000 0.00000 -0.00400 -0.00400 2.11714 A1 1.88432 0.00001 0.00000 0.00086 0.00093 1.88525 A2 2.20153 0.00001 0.00000 0.01164 0.01133 2.21286 A3 1.86748 0.00000 0.00000 -0.00289 -0.00246 1.86502 A4 1.87769 0.00000 0.00000 -0.01585 -0.01868 1.85901 A5 2.10337 0.00000 0.00000 -0.01417 -0.01416 2.08921 A6 1.54705 -0.00001 0.00000 -0.02151 -0.02000 1.52706 A7 1.74541 0.00000 0.00000 0.05300 0.05425 1.79966 A8 2.20176 0.00000 0.00000 -0.00669 -0.00668 2.19508 A9 1.86749 -0.00001 0.00000 0.00138 0.00142 1.86891 A10 1.87753 0.00000 0.00000 0.01242 0.00950 1.88703 A11 2.10308 0.00000 0.00000 0.01573 0.01565 2.11873 A12 1.54679 0.00000 0.00000 0.01133 0.01241 1.55920 A13 1.74594 0.00001 0.00000 -0.04807 -0.04639 1.69956 A14 1.90270 0.00001 0.00000 0.00046 0.00018 1.90288 A15 2.02842 0.00000 0.00000 -0.00132 -0.00121 2.02721 A16 2.35203 0.00000 0.00000 0.00096 0.00107 2.35310 A17 1.90274 -0.00001 0.00000 0.00022 -0.00024 1.90250 A18 2.02838 0.00000 0.00000 0.00012 0.00036 2.02873 A19 2.35203 0.00000 0.00000 -0.00038 -0.00016 2.35186 A20 1.68865 0.00000 0.00000 -0.00871 -0.00907 1.67958 A21 1.65535 0.00000 0.00000 -0.00889 -0.00965 1.64570 A22 1.71109 0.00000 0.00000 0.00779 0.00865 1.71974 A23 2.09277 0.00002 0.00000 0.01918 0.01852 2.11129 A24 2.09417 -0.00002 0.00000 -0.01169 -0.01150 2.08267 A25 2.02901 0.00000 0.00000 -0.00344 -0.00288 2.02613 A26 1.68827 0.00000 0.00000 0.02424 0.02386 1.71213 A27 1.65528 -0.00001 0.00000 -0.00197 -0.00269 1.65260 A28 1.71098 0.00000 0.00000 -0.00557 -0.00469 1.70629 A29 2.09305 0.00001 0.00000 -0.00879 -0.00968 2.08337 A30 2.09389 0.00000 0.00000 0.00113 0.00138 2.09527 A31 2.02922 -0.00002 0.00000 0.00086 0.00143 2.03065 A32 2.06325 0.00000 0.00000 0.00213 0.00138 2.06462 A33 2.10723 -0.00001 0.00000 -0.00405 -0.00369 2.10354 A34 2.10002 0.00000 0.00000 0.00306 0.00338 2.10340 A35 2.06336 -0.00001 0.00000 -0.00656 -0.00738 2.05599 A36 2.10710 0.00001 0.00000 0.00314 0.00355 2.11065 A37 2.10001 0.00000 0.00000 0.00440 0.00476 2.10477 A38 1.98207 -0.00002 0.00000 -0.00032 -0.00336 1.97872 A39 1.92114 0.00002 0.00000 0.00506 0.00587 1.92701 A40 1.87556 -0.00001 0.00000 -0.00462 -0.00357 1.87199 A41 1.91885 0.00000 0.00000 0.00132 0.00201 1.92086 A42 1.90362 0.00002 0.00000 0.00800 0.00912 1.91274 A43 1.85791 -0.00001 0.00000 -0.01021 -0.01067 1.84723 A44 1.98205 0.00000 0.00000 -0.00593 -0.00859 1.97346 A45 1.87577 -0.00002 0.00000 -0.01423 -0.01375 1.86202 A46 1.90368 0.00001 0.00000 0.00500 0.00594 1.90962 A47 1.91900 -0.00001 0.00000 -0.00443 -0.00327 1.91573 A48 1.85767 0.00000 0.00000 0.00101 0.00030 1.85797 A49 3.90105 -0.00002 0.00000 -0.01036 -0.01186 3.88919 A50 2.16093 0.00002 0.00000 0.01680 0.01687 2.17780 D1 -0.00874 0.00000 0.00000 -0.00341 -0.00282 -0.01156 D2 3.12488 0.00000 0.00000 0.00696 0.00780 3.13267 D3 0.00895 0.00000 0.00000 -0.00838 -0.00897 -0.00002 D4 -3.12462 0.00000 0.00000 -0.00423 -0.00507 -3.12969 D5 0.00051 0.00000 0.00000 -0.06157 -0.06151 -0.06099 D6 2.64842 0.00000 0.00000 -0.03500 -0.03464 2.61378 D7 -1.77187 0.00000 0.00000 -0.08349 -0.08244 -1.85431 D8 -2.64757 -0.00001 0.00000 -0.04543 -0.04570 -2.69327 D9 0.00033 0.00000 0.00000 -0.01886 -0.01884 -0.01850 D10 1.86323 0.00000 0.00000 -0.06735 -0.06663 1.79660 D11 1.77326 -0.00001 0.00000 -0.09742 -0.09796 1.67529 D12 -1.86202 -0.00001 0.00000 -0.07085 -0.07110 -1.93312 D13 0.00088 0.00000 0.00000 -0.11934 -0.11890 -0.11802 D14 -0.00572 0.00000 0.00000 0.01748 0.01779 0.01207 D15 3.12574 0.00000 0.00000 0.01223 0.01286 3.13860 D16 -2.68717 -0.00001 0.00000 0.02401 0.02391 -2.66326 D17 0.44429 -0.00001 0.00000 0.01876 0.01898 0.46327 D18 1.94915 0.00000 0.00000 0.02053 0.01869 1.96785 D19 -1.20257 0.00000 0.00000 0.01528 0.01376 -1.18881 D20 1.00325 0.00001 0.00000 0.10345 0.10306 1.10631 D21 -1.10728 -0.00001 0.00000 0.08702 0.08741 -1.01987 D22 3.12677 -0.00001 0.00000 0.09103 0.09091 -3.06550 D23 -3.05145 0.00001 0.00000 0.10429 0.10425 -2.94719 D24 1.12121 0.00000 0.00000 0.08786 0.08860 1.20981 D25 -0.92793 0.00000 0.00000 0.09187 0.09210 -0.83582 D26 -0.94367 0.00001 0.00000 0.08985 0.08979 -0.85388 D27 -3.05420 -0.00001 0.00000 0.07342 0.07413 -2.98006 D28 1.17985 -0.00001 0.00000 0.07743 0.07763 1.25749 D29 0.00516 0.00000 0.00000 0.01441 0.01405 0.01920 D30 -3.12636 0.00000 0.00000 0.00133 0.00062 -3.12573 D31 2.68661 0.00001 0.00000 0.03187 0.03214 2.71875 D32 -0.44490 0.00000 0.00000 0.01879 0.01871 -0.42619 D33 -1.94976 0.00001 0.00000 0.01971 0.02149 -1.92828 D34 1.20191 0.00000 0.00000 0.00663 0.00807 1.20997 D35 -1.00481 0.00000 0.00000 0.10432 0.10476 -0.90005 D36 1.10594 0.00002 0.00000 0.09908 0.09848 1.20441 D37 -3.12792 0.00000 0.00000 0.09862 0.09863 -3.02930 D38 3.04977 0.00000 0.00000 0.10449 0.10492 -3.12849 D39 -1.12267 0.00002 0.00000 0.09925 0.09863 -1.02403 D40 0.92666 0.00000 0.00000 0.09880 0.09878 1.02544 D41 0.94229 0.00000 0.00000 0.09002 0.09029 1.03258 D42 3.05304 0.00001 0.00000 0.08478 0.08400 3.13704 D43 -1.18082 -0.00001 0.00000 0.08432 0.08415 -1.09667 D44 -1.14968 0.00000 0.00000 -0.00724 -0.00605 -1.15573 D45 1.82198 0.00000 0.00000 0.00064 0.00151 1.82349 D46 0.58810 0.00000 0.00000 -0.01878 -0.01909 0.56900 D47 -2.72343 0.00000 0.00000 -0.01090 -0.01153 -2.73496 D48 -2.95348 0.00000 0.00000 -0.00802 -0.00778 -2.96126 D49 0.01817 0.00001 0.00000 -0.00014 -0.00022 0.01796 D50 1.19371 0.00001 0.00000 0.09259 0.09142 1.28513 D51 -0.96609 0.00000 0.00000 0.08721 0.08671 -0.87938 D52 -2.98250 0.00001 0.00000 0.09924 0.09830 -2.88420 D53 -0.56304 0.00000 0.00000 0.10441 0.10450 -0.45854 D54 -2.72284 0.00000 0.00000 0.09902 0.09979 -2.62305 D55 1.54394 0.00000 0.00000 0.11106 0.11138 1.65532 D56 2.96411 0.00000 0.00000 0.09613 0.09566 3.05977 D57 0.80431 0.00000 0.00000 0.09074 0.09095 0.89526 D58 -1.21210 0.00001 0.00000 0.10278 0.10254 -1.10956 D59 1.15012 0.00000 0.00000 -0.01131 -0.01238 1.13774 D60 -1.82139 -0.00001 0.00000 -0.01826 -0.01915 -1.84054 D61 -0.58742 0.00000 0.00000 -0.02172 -0.02131 -0.60873 D62 2.72426 -0.00001 0.00000 -0.02867 -0.02808 2.69618 D63 2.95347 0.00000 0.00000 -0.00256 -0.00264 2.95083 D64 -0.01804 0.00000 0.00000 -0.00951 -0.00941 -0.02744 D65 -1.19497 -0.00001 0.00000 0.08147 0.08258 -1.11238 D66 2.98104 -0.00001 0.00000 0.08877 0.08979 3.07083 D67 0.56135 0.00000 0.00000 0.10694 0.10691 0.66826 D68 -1.54582 0.00000 0.00000 0.11425 0.11411 -1.43171 D69 -2.96525 0.00000 0.00000 0.08863 0.08902 -2.87622 D70 1.21077 0.00000 0.00000 0.09593 0.09622 1.30699 D71 -0.00010 0.00001 0.00000 -0.02131 -0.02140 -0.02150 D72 2.97212 0.00001 0.00000 -0.01451 -0.01477 2.95735 D73 -2.97249 0.00000 0.00000 -0.02844 -0.02825 -3.00074 D74 -0.00026 0.00000 0.00000 -0.02164 -0.02162 -0.02188 D75 0.00103 0.00000 0.00000 -0.13862 -0.13809 -0.13706 D76 2.09242 -0.00002 0.00000 -0.15702 -0.15689 1.93553 D77 -2.15990 -0.00002 0.00000 -0.15542 -0.15496 -2.31486 D78 2.16208 0.00002 0.00000 -0.13121 -0.13129 2.03079 D79 -2.02972 0.00000 0.00000 -0.14961 -0.15009 -2.17980 D80 0.00115 0.00000 0.00000 -0.14801 -0.14816 -0.14701 D81 -2.09007 0.00001 0.00000 -0.13816 -0.13776 -2.22783 D82 0.00132 0.00000 0.00000 -0.15656 -0.15656 -0.15524 D83 2.03218 0.00000 0.00000 -0.15496 -0.15462 1.87756 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.294040 0.001800 NO RMS Displacement 0.079224 0.001200 NO Predicted change in Energy=-3.218669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.283397 3.561319 -1.921474 2 6 0 -1.060231 1.744709 -0.431093 3 6 0 0.149333 2.470346 -0.399505 4 1 0 -1.185141 0.673504 -0.257615 5 1 0 1.129201 2.065587 -0.142569 6 6 0 0.004598 3.601984 -1.352411 7 8 0 0.728044 4.512373 -1.723270 8 6 0 -1.960890 2.447631 -1.387156 9 8 0 -3.096932 2.261924 -1.792204 10 6 0 -2.022118 2.069693 1.478544 11 6 0 0.184131 3.642880 1.421564 12 6 0 -2.198750 3.444691 1.327055 13 6 0 -1.062831 4.257688 1.283632 14 1 0 -3.191223 3.858227 1.092339 15 1 0 -1.142583 5.316531 0.994437 16 6 0 -0.881199 1.524519 2.272546 17 6 0 0.322405 2.461389 2.324818 18 1 0 -0.571256 0.521157 1.874686 19 1 0 -1.259820 1.337603 3.316456 20 1 0 0.437594 2.865487 3.371068 21 1 0 1.258657 1.888167 2.101170 22 1 0 1.105375 4.211129 1.215131 23 1 0 -2.884593 1.396434 1.343963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360320 0.000000 3 C 2.357822 1.410883 0.000000 4 H 3.334300 1.092327 2.242676 0.000000 5 H 3.349977 2.231552 1.090866 2.703203 0.000000 6 C 1.408694 2.330699 1.486466 3.345153 2.255873 7 O 2.233760 3.539437 2.501426 4.532696 2.940460 8 C 1.408826 1.489746 2.330023 2.241691 3.353150 9 O 2.234736 2.503654 3.538542 2.921128 4.540930 10 C 3.785602 2.162765 2.898756 2.379942 3.543845 11 C 3.651875 2.929817 2.166180 3.675832 2.414026 12 C 3.377042 2.697637 3.073085 3.349338 3.890628 13 C 3.287291 3.042261 2.738043 3.903432 3.412384 14 H 3.579248 3.365847 3.912943 3.998650 4.837832 15 H 3.406337 3.846664 3.422409 4.809069 4.125824 16 C 4.679756 2.718492 3.016030 2.686694 3.188612 17 C 4.671128 3.165495 2.729830 3.483990 2.625944 18 H 4.915339 2.655709 3.080671 2.224133 3.057145 19 H 5.690463 3.774876 4.132455 3.636012 4.266408 20 H 5.608653 4.237458 3.802164 4.539317 3.669307 21 H 5.044120 3.436594 2.796947 3.607135 2.254463 22 H 3.995844 3.671938 2.559568 4.464329 2.539147 23 H 4.232450 2.569127 3.660283 2.444549 4.332215 6 7 8 9 10 6 C 0.000000 7 O 1.220540 0.000000 8 C 2.279666 3.406831 0.000000 9 O 3.407149 4.438436 1.220304 0.000000 10 C 3.803919 4.876648 2.891164 3.448184 0.000000 11 C 2.780079 3.307845 3.730770 4.795906 2.710295 12 C 3.472610 4.360109 2.901319 3.454771 1.394549 13 C 2.918574 3.509068 3.349019 4.193018 2.396987 14 H 4.031840 4.869930 3.106669 3.298129 2.171362 15 H 3.124642 3.395858 3.817355 4.573343 3.398514 16 C 4.270926 5.242469 3.925722 4.687796 1.493101 17 C 3.863155 4.556105 4.358025 5.355513 2.523171 18 H 4.498584 5.528406 4.035096 4.780730 2.158678 19 H 5.340832 6.279299 4.883403 5.507063 2.120134 20 H 4.800121 5.361798 5.344907 6.286218 3.203922 21 H 4.054264 4.668442 4.779843 5.853991 3.344263 22 H 2.859202 2.977806 4.391332 5.522937 3.799519 23 H 4.525738 5.671696 3.068755 3.260322 1.102385 11 12 13 14 15 11 C 0.000000 12 C 2.392976 0.000000 13 C 1.397115 1.397556 0.000000 14 H 3.398203 1.100502 2.173986 0.000000 15 H 2.178007 2.174835 1.100519 2.516577 0.000000 16 C 2.519236 2.513355 2.912242 3.489311 4.010142 17 C 1.493623 2.884205 2.495924 3.976901 3.473894 18 H 3.243622 3.390529 3.814795 4.314201 4.908856 19 H 3.315103 3.046165 3.563435 3.876926 4.608403 20 H 2.114037 3.385820 2.923507 4.398460 3.762041 21 H 2.166908 3.869843 3.416476 4.969941 4.329491 22 H 1.101912 3.393699 2.169787 4.312814 2.514743 23 H 3.803894 2.160098 3.392526 2.493544 4.303943 16 17 18 19 20 16 C 0.000000 17 C 1.526145 0.000000 18 H 1.122984 2.183060 0.000000 19 H 1.126072 2.179375 1.794270 0.000000 20 H 2.178109 1.127476 2.958517 2.284431 0.000000 21 H 2.177290 1.120344 2.295342 2.850047 1.800539 22 H 3.504636 2.214957 4.106336 4.273975 2.627689 23 H 2.211846 3.518671 2.529684 2.556184 4.159831 21 22 23 21 H 0.000000 22 H 2.490927 0.000000 23 H 4.240482 4.884562 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 2.158147 -0.039422 0.213756 2 6 0 0.297592 0.715368 -1.027106 3 6 0 0.260723 -0.695027 -1.022888 4 1 0 -0.082706 1.377338 -1.808353 5 1 0 -0.205308 -1.322969 -1.783475 6 6 0 1.444196 -1.160414 -0.253222 7 8 0 1.901191 -2.251981 0.045706 8 6 0 1.493359 1.118652 -0.235369 9 8 0 1.997283 2.185306 0.076805 10 6 0 -1.352418 1.377134 0.204594 11 6 0 -1.255386 -1.325057 0.390198 12 6 0 -0.888164 0.816002 1.393865 13 6 0 -0.823929 -0.576874 1.488377 14 1 0 -0.440074 1.450267 2.173628 15 1 0 -0.306969 -1.057756 2.332561 16 6 0 -2.389699 0.686037 -0.617467 17 6 0 -2.400611 -0.828519 -0.430056 18 1 0 -2.260667 0.938739 -1.704014 19 1 0 -3.389308 1.110553 -0.319798 20 1 0 -3.342015 -1.132415 0.110877 21 1 0 -2.431791 -1.333700 -1.429551 22 1 0 -1.057090 -2.408166 0.348210 23 1 0 -1.251022 2.463069 0.044225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546800 0.8562733 0.6510275 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 468.3999431405 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) = -0.509382855159E-01 A.U. after 15 cycles Convg = 0.7027D-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 -0.000853648 0.000011159 -0.000401023 2 6 0.001553195 0.001212368 0.000647029 3 6 -0.003632925 -0.001148378 0.000593937 4 1 0.000946640 -0.000676146 0.000309280 5 1 0.001234740 0.000048346 -0.000262716 6 6 -0.000208739 0.000614579 0.000268956 7 8 0.000627606 0.000263838 -0.000408671 8 6 0.000406283 0.000376338 -0.000136498 9 8 -0.000274705 0.000015849 -0.000105078 10 6 0.000515754 0.000609567 -0.000988286 11 6 -0.001526817 -0.000694674 0.000844284 12 6 0.001805759 -0.001209743 0.000981668 13 6 0.003078922 -0.003434747 0.000435334 14 1 0.000122267 0.000113557 -0.000251352 15 1 0.000103833 -0.000426790 -0.000084888 16 6 -0.000878835 0.002705931 0.000607210 17 6 -0.004173008 0.000915175 -0.000156902 18 1 -0.000171796 0.000733497 -0.000759987 19 1 0.000910418 0.001004570 0.000402149 20 1 -0.000322324 -0.001108862 -0.000242092 21 1 0.000472677 0.000505688 -0.001207107 22 1 0.000021593 0.000156057 -0.000094739 23 1 0.000243112 -0.000587176 0.000009489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004173008 RMS 0.001147639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004542598 RMS 0.000721522 Search for a saddle point. Step number 48 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 44 47 48 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 0 0 0 0 Eigenvalues --- -0.06699 0.00111 0.00316 0.00751 0.00911 Eigenvalues --- 0.01017 0.01439 0.01560 0.01942 0.02162 Eigenvalues --- 0.02316 0.02552 0.02956 0.03080 0.03185 Eigenvalues --- 0.03298 0.03486 0.03604 0.03823 0.03884 Eigenvalues --- 0.04155 0.04499 0.04759 0.05065 0.05602 Eigenvalues --- 0.06349 0.07269 0.07445 0.08387 0.08941 Eigenvalues --- 0.09145 0.09970 0.10470 0.10886 0.12186 Eigenvalues --- 0.12576 0.13777 0.15443 0.16961 0.22011 Eigenvalues --- 0.25971 0.28567 0.29216 0.29827 0.31211 Eigenvalues --- 0.31504 0.32350 0.33359 0.33702 0.35493 Eigenvalues --- 0.35842 0.36508 0.37359 0.38742 0.40648 Eigenvalues --- 0.42509 0.48327 0.51175 0.51795 0.52921 Eigenvalues --- 0.82627 1.10803 1.11619 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D6 1 -0.57993 -0.55472 0.16042 0.14430 -0.14099 D61 D67 D62 D53 D68 1 -0.13828 0.12419 -0.11935 -0.11794 0.11683 RFO step: Lambda0=5.053274121D-06 Lambda=-8.68085735D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04969769 RMS(Int)= 0.00097465 Iteration 2 RMS(Cart)= 0.00139048 RMS(Int)= 0.00030830 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00030830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66205 0.00053 0.00000 0.00067 0.00080 2.66285 R2 2.66230 -0.00016 0.00000 0.00015 0.00020 2.66250 R3 2.66618 -0.00234 0.00000 -0.00421 -0.00454 2.66164 R4 2.06420 0.00060 0.00000 0.00136 0.00136 2.06556 R5 2.81521 0.00057 0.00000 -0.00049 -0.00058 2.81463 R6 4.08703 -0.00037 0.00000 0.00226 0.00215 4.08919 R7 2.06144 0.00103 0.00000 0.00396 0.00396 2.06540 R8 2.80901 0.00096 0.00000 0.00507 0.00510 2.81411 R9 4.09349 -0.00043 0.00000 -0.01348 -0.01351 4.07997 R10 2.30649 0.00069 0.00000 0.00018 0.00018 2.30667 R11 2.30604 0.00029 0.00000 0.00047 0.00047 2.30651 R12 2.63532 -0.00245 0.00000 -0.00408 -0.00389 2.63142 R13 2.82155 -0.00260 0.00000 -0.00445 -0.00450 2.81705 R14 2.08321 0.00017 0.00000 -0.00008 -0.00008 2.08312 R15 2.64016 -0.00454 0.00000 -0.00812 -0.00808 2.63208 R16 2.82254 -0.00291 0.00000 -0.00631 -0.00627 2.81627 R17 2.08231 0.00012 0.00000 0.00085 0.00085 2.08317 R18 2.64100 -0.00108 0.00000 -0.00068 -0.00043 2.64057 R19 2.07965 -0.00001 0.00000 0.00029 0.00029 2.07994 R20 2.07968 -0.00040 0.00000 0.00026 0.00026 2.07994 R21 2.88400 -0.00304 0.00000 -0.00692 -0.00694 2.87706 R22 2.12213 -0.00043 0.00000 -0.00059 -0.00059 2.12154 R23 2.12797 -0.00010 0.00000 -0.00055 -0.00055 2.12742 R24 2.13062 -0.00066 0.00000 -0.00248 -0.00248 2.12814 R25 2.11714 0.00038 0.00000 0.00372 0.00372 2.12086 A1 1.88525 -0.00058 0.00000 -0.00101 -0.00100 1.88425 A2 2.21286 -0.00051 0.00000 -0.00903 -0.00922 2.20364 A3 1.86502 0.00019 0.00000 0.00188 0.00212 1.86714 A4 1.85901 0.00000 0.00000 0.01303 0.01178 1.87079 A5 2.08921 0.00028 0.00000 0.01061 0.01062 2.09983 A6 1.52706 0.00034 0.00000 0.01499 0.01575 1.54281 A7 1.79966 -0.00030 0.00000 -0.03876 -0.03827 1.76139 A8 2.19508 -0.00004 0.00000 0.00552 0.00558 2.20066 A9 1.86891 0.00029 0.00000 -0.00104 -0.00112 1.86779 A10 1.88703 -0.00005 0.00000 -0.00162 -0.00294 1.88408 A11 2.11873 -0.00025 0.00000 -0.01367 -0.01375 2.10498 A12 1.55920 0.00000 0.00000 -0.00765 -0.00717 1.55203 A13 1.69956 0.00003 0.00000 0.03012 0.03089 1.73045 A14 1.90288 -0.00016 0.00000 -0.00025 -0.00030 1.90258 A15 2.02721 0.00022 0.00000 0.00164 0.00164 2.02884 A16 2.35310 -0.00006 0.00000 -0.00136 -0.00136 2.35174 A17 1.90250 0.00026 0.00000 0.00058 0.00038 1.90288 A18 2.02873 -0.00019 0.00000 -0.00044 -0.00034 2.02839 A19 2.35186 -0.00007 0.00000 -0.00012 -0.00002 2.35184 A20 1.67958 -0.00029 0.00000 0.00370 0.00346 1.68304 A21 1.64570 0.00029 0.00000 0.00396 0.00363 1.64933 A22 1.71974 0.00000 0.00000 -0.00623 -0.00582 1.71392 A23 2.11129 -0.00093 0.00000 -0.01237 -0.01248 2.09881 A24 2.08267 0.00083 0.00000 0.01215 0.01217 2.09484 A25 2.02613 0.00009 0.00000 -0.00058 -0.00041 2.02572 A26 1.71213 -0.00042 0.00000 -0.01914 -0.01935 1.69278 A27 1.65260 0.00045 0.00000 0.00920 0.00891 1.66151 A28 1.70629 -0.00004 0.00000 0.00220 0.00258 1.70886 A29 2.08337 -0.00057 0.00000 0.00299 0.00275 2.08612 A30 2.09527 0.00008 0.00000 -0.00125 -0.00114 2.09413 A31 2.03065 0.00051 0.00000 0.00171 0.00185 2.03250 A32 2.06462 -0.00031 0.00000 -0.00058 -0.00078 2.06385 A33 2.10354 0.00031 0.00000 0.00352 0.00362 2.10715 A34 2.10340 -0.00001 0.00000 -0.00355 -0.00347 2.09993 A35 2.05599 0.00092 0.00000 0.00722 0.00689 2.06287 A36 2.11065 -0.00054 0.00000 -0.00313 -0.00296 2.10769 A37 2.10477 -0.00037 0.00000 -0.00470 -0.00456 2.10022 A38 1.97872 0.00055 0.00000 0.00532 0.00434 1.98306 A39 1.92701 -0.00090 0.00000 -0.01029 -0.01006 1.91695 A40 1.87199 0.00084 0.00000 0.00783 0.00822 1.88021 A41 1.92086 -0.00009 0.00000 -0.00393 -0.00373 1.91713 A42 1.91274 -0.00095 0.00000 -0.00930 -0.00895 1.90379 A43 1.84723 0.00057 0.00000 0.01105 0.01091 1.85814 A44 1.97346 0.00034 0.00000 0.00759 0.00684 1.98030 A45 1.86202 0.00078 0.00000 0.01129 0.01137 1.87339 A46 1.90962 -0.00079 0.00000 -0.00716 -0.00682 1.90279 A47 1.91573 0.00047 0.00000 0.00367 0.00399 1.91973 A48 1.85797 0.00027 0.00000 0.00226 0.00203 1.86000 A49 3.88919 0.00081 0.00000 0.01126 0.01083 3.90003 A50 2.17780 -0.00080 0.00000 -0.01486 -0.01481 2.16299 D1 -0.01156 -0.00001 0.00000 -0.00352 -0.00324 -0.01480 D2 3.13267 -0.00013 0.00000 -0.01260 -0.01221 3.12046 D3 -0.00002 0.00001 0.00000 0.00941 0.00914 0.00912 D4 -3.12969 0.00004 0.00000 0.00829 0.00792 -3.12177 D5 -0.06099 0.00010 0.00000 0.04431 0.04439 -0.01661 D6 2.61378 0.00003 0.00000 0.02024 0.02042 2.63419 D7 -1.85431 0.00017 0.00000 0.05305 0.05356 -1.80074 D8 -2.69327 0.00006 0.00000 0.03345 0.03337 -2.65990 D9 -0.01850 -0.00001 0.00000 0.00938 0.00940 -0.00910 D10 1.79660 0.00013 0.00000 0.04219 0.04255 1.83915 D11 1.67529 0.00032 0.00000 0.07077 0.07063 1.74592 D12 -1.93312 0.00026 0.00000 0.04670 0.04666 -1.88646 D13 -0.11802 0.00039 0.00000 0.07951 0.07981 -0.03822 D14 0.01207 0.00000 0.00000 -0.01187 -0.01173 0.00034 D15 3.13860 -0.00003 0.00000 -0.01046 -0.01019 3.12841 D16 -2.66326 0.00024 0.00000 -0.01521 -0.01525 -2.67851 D17 0.46327 0.00020 0.00000 -0.01380 -0.01371 0.44956 D18 1.96785 -0.00006 0.00000 -0.01303 -0.01383 1.95402 D19 -1.18881 -0.00009 0.00000 -0.01162 -0.01229 -1.20110 D20 1.10631 -0.00052 0.00000 -0.06918 -0.06927 1.03704 D21 -1.01987 0.00043 0.00000 -0.05785 -0.05775 -1.07762 D22 -3.06550 0.00027 0.00000 -0.05708 -0.05713 -3.12263 D23 -2.94719 -0.00094 0.00000 -0.07134 -0.07124 -3.01844 D24 1.20981 0.00000 0.00000 -0.06002 -0.05972 1.15009 D25 -0.83582 -0.00015 0.00000 -0.05924 -0.05910 -0.89493 D26 -0.85388 -0.00060 0.00000 -0.06000 -0.05996 -0.91384 D27 -2.98006 0.00035 0.00000 -0.04867 -0.04843 -3.02850 D28 1.25749 0.00019 0.00000 -0.04790 -0.04782 1.20967 D29 0.01920 0.00001 0.00000 -0.00397 -0.00415 0.01505 D30 -3.12573 0.00018 0.00000 0.00754 0.00718 -3.11855 D31 2.71875 0.00001 0.00000 -0.02074 -0.02052 2.69823 D32 -0.42619 0.00017 0.00000 -0.00924 -0.00919 -0.43538 D33 -1.92828 -0.00001 0.00000 -0.01345 -0.01265 -1.94093 D34 1.20997 0.00015 0.00000 -0.00194 -0.00132 1.20865 D35 -0.90005 -0.00021 0.00000 -0.07109 -0.07086 -0.97091 D36 1.20441 -0.00078 0.00000 -0.06949 -0.06968 1.13473 D37 -3.02930 -0.00018 0.00000 -0.06558 -0.06557 -3.09487 D38 -3.12849 -0.00015 0.00000 -0.07357 -0.07332 3.08137 D39 -1.02403 -0.00072 0.00000 -0.07197 -0.07214 -1.09617 D40 1.02544 -0.00012 0.00000 -0.06805 -0.06803 0.95741 D41 1.03258 0.00010 0.00000 -0.06064 -0.06041 0.97217 D42 3.13704 -0.00047 0.00000 -0.05904 -0.05923 3.07781 D43 -1.09667 0.00013 0.00000 -0.05512 -0.05512 -1.15179 D44 -1.15573 -0.00009 0.00000 0.00563 0.00620 -1.14953 D45 1.82349 -0.00014 0.00000 0.00114 0.00151 1.82500 D46 0.56900 -0.00012 0.00000 0.01011 0.01005 0.57905 D47 -2.73496 -0.00016 0.00000 0.00562 0.00536 -2.72960 D48 -2.96126 -0.00012 0.00000 0.00771 0.00790 -2.95337 D49 0.01796 -0.00017 0.00000 0.00322 0.00321 0.02117 D50 1.28513 -0.00038 0.00000 -0.05150 -0.05200 1.23312 D51 -0.87938 0.00002 0.00000 -0.04231 -0.04256 -0.92194 D52 -2.88420 -0.00065 0.00000 -0.05443 -0.05481 -2.93901 D53 -0.45854 -0.00006 0.00000 -0.05609 -0.05602 -0.51456 D54 -2.62305 0.00035 0.00000 -0.04690 -0.04658 -2.66962 D55 1.65532 -0.00033 0.00000 -0.05903 -0.05882 1.59649 D56 3.05977 -0.00022 0.00000 -0.05658 -0.05677 3.00300 D57 0.89526 0.00018 0.00000 -0.04740 -0.04733 0.84793 D58 -1.10956 -0.00049 0.00000 -0.05952 -0.05958 -1.16913 D59 1.13774 0.00028 0.00000 0.01303 0.01256 1.15029 D60 -1.84054 0.00024 0.00000 0.01765 0.01728 -1.82326 D61 -0.60873 0.00015 0.00000 0.01292 0.01302 -0.59572 D62 2.69618 0.00011 0.00000 0.01755 0.01774 2.71391 D63 2.95083 -0.00001 0.00000 0.00321 0.00318 2.95401 D64 -0.02744 -0.00005 0.00000 0.00783 0.00790 -0.01954 D65 -1.11238 0.00007 0.00000 -0.04295 -0.04236 -1.15474 D66 3.07083 0.00032 0.00000 -0.04614 -0.04571 3.02511 D67 0.66826 -0.00027 0.00000 -0.05919 -0.05907 0.60919 D68 -1.43171 -0.00002 0.00000 -0.06238 -0.06243 -1.49414 D69 -2.87622 -0.00021 0.00000 -0.05054 -0.05029 -2.92651 D70 1.30699 0.00004 0.00000 -0.05373 -0.05364 1.25335 D71 -0.02150 -0.00003 0.00000 0.01081 0.01074 -0.01076 D72 2.95735 -0.00001 0.00000 0.00635 0.00619 2.96354 D73 -3.00074 -0.00002 0.00000 0.01462 0.01472 -2.98602 D74 -0.02188 0.00001 0.00000 0.01016 0.01017 -0.01171 D75 -0.13706 0.00020 0.00000 0.07414 0.07438 -0.06269 D76 1.93553 0.00087 0.00000 0.08830 0.08841 2.02394 D77 -2.31486 0.00100 0.00000 0.08900 0.08919 -2.22567 D78 2.03079 -0.00064 0.00000 0.06149 0.06149 2.09228 D79 -2.17980 0.00003 0.00000 0.07566 0.07552 -2.10428 D80 -0.14701 0.00016 0.00000 0.07636 0.07630 -0.07071 D81 -2.22783 -0.00056 0.00000 0.06721 0.06737 -2.16046 D82 -0.15524 0.00011 0.00000 0.08138 0.08140 -0.07384 D83 1.87756 0.00024 0.00000 0.08207 0.08218 1.95974 Item Value Threshold Converged? Maximum Force 0.004543 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.191840 0.001800 NO RMS Displacement 0.049700 0.001200 NO Predicted change in Energy=-5.176993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.336304 3.545576 -1.910658 2 6 0 -1.017642 1.741420 -0.422270 3 6 0 0.160690 2.512846 -0.406419 4 1 0 -1.090086 0.667797 -0.230348 5 1 0 1.166650 2.147174 -0.185299 6 6 0 -0.044125 3.640900 -1.356761 7 8 0 0.639958 4.576191 -1.740453 8 6 0 -1.955977 2.400084 -1.373119 9 8 0 -3.084524 2.160407 -1.771477 10 6 0 -2.031815 2.084360 1.458242 11 6 0 0.202636 3.625638 1.443268 12 6 0 -2.181769 3.460345 1.305915 13 6 0 -1.031395 4.253415 1.291400 14 1 0 -3.158959 3.894086 1.044355 15 1 0 -1.091747 5.315161 1.007680 16 6 0 -0.922757 1.537321 2.290694 17 6 0 0.313266 2.425747 2.320210 18 1 0 -0.645872 0.511036 1.929495 19 1 0 -1.311199 1.412274 3.339912 20 1 0 0.476374 2.792879 3.372280 21 1 0 1.222324 1.827706 2.045355 22 1 0 1.133024 4.188067 1.260898 23 1 0 -2.892378 1.414540 1.297214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360470 0.000000 3 C 2.360139 1.408480 0.000000 4 H 3.341508 1.093046 2.235989 0.000000 5 H 3.346217 2.234261 1.092962 2.698786 0.000000 6 C 1.409118 2.330029 1.489163 3.346967 2.251559 7 O 2.235341 3.538526 2.503345 4.533102 2.931898 8 C 1.408933 1.489438 2.329700 2.248669 3.350474 9 O 2.234801 2.503579 3.538221 2.929291 4.537468 10 C 3.737429 2.163905 2.909922 2.396841 3.596576 11 C 3.691011 2.918834 2.159029 3.636062 2.401543 12 C 3.326923 2.701207 3.052369 3.369006 3.893591 13 C 3.293505 3.040883 2.707994 3.895615 3.383532 14 H 3.489359 3.371972 3.877194 4.039065 4.824380 15 H 3.421686 3.849919 3.379533 4.809440 4.069361 16 C 4.674983 2.722285 3.065930 2.672027 3.296679 17 C 4.677108 3.124230 2.732283 3.400755 2.661474 18 H 4.942863 2.680085 3.180296 2.210616 3.230254 19 H 5.667459 3.787945 4.172854 3.653751 4.371147 20 H 5.635759 4.211444 3.802189 4.466397 3.681003 21 H 5.014747 3.333777 2.758202 3.445498 2.254103 22 H 4.070521 3.666674 2.555727 4.422480 2.501571 23 H 4.153688 2.564783 3.664679 2.477768 4.382957 6 7 8 9 10 6 C 0.000000 7 O 1.220638 0.000000 8 C 2.279270 3.407235 0.000000 9 O 3.407033 4.439453 1.220554 0.000000 10 C 3.781267 4.855847 2.849920 3.397803 0.000000 11 C 2.810923 3.351250 3.754149 4.825651 2.714505 12 C 3.419352 4.299723 2.890045 3.460513 1.392488 13 C 2.891822 3.477029 3.374811 4.239957 2.394468 14 H 3.941021 4.759432 3.085999 3.307581 2.171834 15 H 3.080786 3.331233 3.861706 4.652671 3.394821 16 C 4.301276 5.284596 3.903259 4.643566 1.490717 17 C 3.889016 4.606530 4.334836 5.325156 2.521694 18 H 4.577950 5.625598 4.023946 4.729127 2.149015 19 H 5.350794 6.295037 4.858412 5.461747 2.124069 20 H 4.832586 5.417286 5.346909 6.287945 3.233659 21 H 4.057827 4.714410 4.702678 5.764359 3.316624 22 H 2.921851 3.066245 4.435860 5.576237 3.805356 23 H 4.484731 5.630351 2.996469 3.163875 1.102342 11 12 13 14 15 11 C 0.000000 12 C 2.394071 0.000000 13 C 1.392839 1.397330 0.000000 14 H 3.395809 1.100657 2.171791 0.000000 15 H 2.172477 2.171966 1.100656 2.508817 0.000000 16 C 2.519070 2.500584 2.896128 3.479698 3.993340 17 C 1.490303 2.885201 2.491372 3.979971 3.470664 18 H 3.264526 3.383231 3.815913 4.306287 4.912043 19 H 3.284499 3.014901 3.513798 3.852686 4.551922 20 H 2.118845 3.432360 2.955773 4.455058 3.796346 21 H 2.152866 3.847093 3.395845 4.946470 4.312081 22 H 1.102364 3.394033 2.165620 4.307486 2.506805 23 H 3.806495 2.165723 3.394481 2.506621 4.305920 16 17 18 19 20 16 C 0.000000 17 C 1.522474 0.000000 18 H 1.122671 2.176861 0.000000 19 H 1.125780 2.169288 1.801157 0.000000 20 H 2.168830 1.126162 2.923674 2.258880 0.000000 21 H 2.178506 1.122312 2.288492 2.875274 1.802423 22 H 3.509013 2.213575 4.139088 4.242824 2.614512 23 H 2.209408 3.513576 2.502577 2.583166 4.189774 21 22 23 21 H 0.000000 22 H 2.488906 0.000000 23 H 4.202523 4.888521 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 2.153283 -0.012454 0.220753 2 6 0 0.283610 0.707725 -1.027240 3 6 0 0.269885 -0.700684 -1.023998 4 1 0 -0.121797 1.356383 -1.808033 5 1 0 -0.161872 -1.342081 -1.796501 6 6 0 1.458747 -1.146294 -0.245766 7 8 0 1.935039 -2.230554 0.050011 8 6 0 1.474285 1.132915 -0.239882 9 8 0 1.964805 2.208781 0.062864 10 6 0 -1.320405 1.365833 0.267562 11 6 0 -1.286096 -1.347833 0.325643 12 6 0 -0.857661 0.737484 1.420848 13 6 0 -0.833510 -0.659361 1.448662 14 1 0 -0.376221 1.317565 2.222824 15 1 0 -0.323451 -1.190310 2.266817 16 6 0 -2.396402 0.736815 -0.550243 17 6 0 -2.406295 -0.783982 -0.479484 18 1 0 -2.305362 1.068004 -1.619082 19 1 0 -3.383728 1.128963 -0.177701 20 1 0 -3.367559 -1.122904 -0.000585 21 1 0 -2.394804 -1.216374 -1.515095 22 1 0 -1.118495 -2.434068 0.240726 23 1 0 -1.188668 2.452932 0.140992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581142 0.8584737 0.6511159 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 468.6722489974 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) = -0.514357847665E-01 A.U. after 14 cycles Convg = 0.7593D-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 0.000172977 -0.000028183 -0.000039194 2 6 -0.000179223 -0.000149577 0.000207615 3 6 0.000217326 0.000130338 -0.000323007 4 1 0.000100858 0.000031681 0.000041527 5 1 -0.000032013 -0.000000759 -0.000018072 6 6 -0.000181430 0.000121576 0.000135743 7 8 -0.000098197 -0.000081214 -0.000000154 8 6 0.000042365 -0.000121206 -0.000159628 9 8 0.000011125 0.000079943 0.000068237 10 6 0.000170920 -0.000455978 -0.000167151 11 6 0.000440295 0.000014716 0.000157763 12 6 -0.000009690 0.000524251 0.000265654 13 6 -0.000738508 0.000480538 -0.000109314 14 1 0.000018402 -0.000046815 -0.000137303 15 1 -0.000038796 -0.000020115 -0.000012253 16 6 -0.000073367 -0.000306589 -0.000120472 17 6 0.000282873 -0.000046705 -0.000134869 18 1 -0.000028836 -0.000252777 0.000337459 19 1 -0.000170487 0.000122358 -0.000044273 20 1 0.000271254 -0.000037295 0.000042384 21 1 -0.000117273 0.000015480 -0.000024077 22 1 0.000060020 -0.000078892 0.000089674 23 1 -0.000120597 0.000105225 -0.000056290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738508 RMS 0.000196575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000764154 RMS 0.000103709 Search for a saddle point. Step number 49 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 21 30 31 32 36 37 39 40 41 44 45 46 47 48 49 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 0 0 0 0 0 Eigenvalues --- -0.06705 0.00125 0.00359 0.00663 0.00924 Eigenvalues --- 0.01004 0.01412 0.01523 0.01939 0.02160 Eigenvalues --- 0.02335 0.02545 0.02981 0.03072 0.03193 Eigenvalues --- 0.03309 0.03478 0.03589 0.03829 0.03894 Eigenvalues --- 0.04170 0.04495 0.04741 0.05056 0.05592 Eigenvalues --- 0.06339 0.07275 0.07436 0.08467 0.08931 Eigenvalues --- 0.09165 0.09965 0.10451 0.10893 0.12176 Eigenvalues --- 0.12589 0.13797 0.15447 0.17021 0.22022 Eigenvalues --- 0.25974 0.28578 0.29233 0.29854 0.31222 Eigenvalues --- 0.31543 0.32352 0.33369 0.33705 0.35498 Eigenvalues --- 0.35846 0.36533 0.37392 0.38796 0.40685 Eigenvalues --- 0.42626 0.48333 0.51259 0.51809 0.53038 Eigenvalues --- 0.82581 1.10803 1.11620 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D61 1 0.57983 0.55593 -0.16082 -0.14579 0.13942 D6 D67 D62 D53 D32 1 0.13781 -0.12474 0.11828 0.11810 0.11615 RFO step: Lambda0=2.160399242D-07 Lambda=-1.42643342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03093956 RMS(Int)= 0.00044460 Iteration 2 RMS(Cart)= 0.00058286 RMS(Int)= 0.00011092 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66285 -0.00015 0.00000 -0.00093 -0.00087 2.66198 R2 2.66250 0.00000 0.00000 0.00018 0.00024 2.66274 R3 2.66164 0.00017 0.00000 0.00041 0.00026 2.66190 R4 2.06556 -0.00003 0.00000 -0.00032 -0.00032 2.06524 R5 2.81463 0.00001 0.00000 -0.00051 -0.00053 2.81410 R6 4.08919 0.00001 0.00000 -0.00074 -0.00076 4.08842 R7 2.06540 -0.00003 0.00000 -0.00015 -0.00015 2.06525 R8 2.81411 -0.00004 0.00000 0.00037 0.00034 2.81445 R9 4.07997 0.00011 0.00000 0.00671 0.00669 4.08667 R10 2.30667 -0.00012 0.00000 -0.00019 -0.00019 2.30649 R11 2.30651 -0.00005 0.00000 -0.00005 -0.00005 2.30646 R12 2.63142 0.00049 0.00000 0.00117 0.00122 2.63264 R13 2.81705 0.00017 0.00000 -0.00046 -0.00045 2.81660 R14 2.08312 0.00004 0.00000 0.00019 0.00019 2.08331 R15 2.63208 0.00076 0.00000 0.00144 0.00148 2.63357 R16 2.81627 0.00024 0.00000 0.00128 0.00124 2.81751 R17 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08315 R18 2.64057 -0.00012 0.00000 -0.00003 0.00007 2.64064 R19 2.07994 0.00000 0.00000 -0.00001 -0.00001 2.07993 R20 2.07994 -0.00001 0.00000 -0.00021 -0.00021 2.07973 R21 2.87706 0.00042 0.00000 0.00167 0.00165 2.87870 R22 2.12154 0.00012 0.00000 -0.00020 -0.00020 2.12134 R23 2.12742 0.00000 0.00000 0.00088 0.00088 2.12830 R24 2.12814 0.00007 0.00000 0.00022 0.00022 2.12836 R25 2.12086 -0.00010 0.00000 -0.00039 -0.00039 2.12048 A1 1.88425 0.00003 0.00000 0.00010 0.00011 1.88436 A2 2.20364 0.00002 0.00000 -0.00254 -0.00253 2.20111 A3 1.86714 -0.00008 0.00000 0.00004 0.00006 1.86720 A4 1.87079 0.00004 0.00000 0.00675 0.00639 1.87718 A5 2.09983 0.00004 0.00000 0.00470 0.00470 2.10453 A6 1.54281 -0.00002 0.00000 0.00283 0.00297 1.54578 A7 1.76139 0.00003 0.00000 -0.01502 -0.01481 1.74658 A8 2.20066 -0.00002 0.00000 0.00056 0.00054 2.20120 A9 1.86779 -0.00001 0.00000 -0.00026 -0.00024 1.86755 A10 1.88408 0.00000 0.00000 -0.00598 -0.00633 1.87775 A11 2.10498 0.00004 0.00000 -0.00086 -0.00085 2.10413 A12 1.55203 -0.00001 0.00000 -0.00596 -0.00584 1.54619 A13 1.73045 -0.00001 0.00000 0.01468 0.01487 1.74532 A14 1.90258 0.00004 0.00000 0.00022 0.00014 1.90273 A15 2.02884 -0.00007 0.00000 -0.00066 -0.00062 2.02822 A16 2.35174 0.00004 0.00000 0.00042 0.00046 2.35219 A17 1.90288 0.00001 0.00000 0.00006 -0.00001 1.90287 A18 2.02839 -0.00004 0.00000 -0.00039 -0.00035 2.02805 A19 2.35184 0.00002 0.00000 0.00035 0.00038 2.35222 A20 1.68304 0.00002 0.00000 0.00662 0.00660 1.68964 A21 1.64933 0.00000 0.00000 0.00440 0.00431 1.65364 A22 1.71392 0.00002 0.00000 -0.00193 -0.00183 1.71209 A23 2.09881 0.00007 0.00000 -0.00522 -0.00538 2.09343 A24 2.09484 -0.00010 0.00000 -0.00327 -0.00323 2.09160 A25 2.02572 0.00001 0.00000 0.00501 0.00509 2.03081 A26 1.69278 0.00002 0.00000 -0.00466 -0.00467 1.68811 A27 1.66151 -0.00005 0.00000 -0.00426 -0.00438 1.65713 A28 1.70886 0.00000 0.00000 0.00031 0.00042 1.70928 A29 2.08612 0.00004 0.00000 0.00688 0.00673 2.09285 A30 2.09413 0.00002 0.00000 0.00131 0.00134 2.09547 A31 2.03250 -0.00005 0.00000 -0.00475 -0.00466 2.02785 A32 2.06385 0.00009 0.00000 0.00027 0.00014 2.06398 A33 2.10715 -0.00008 0.00000 -0.00070 -0.00064 2.10651 A34 2.09993 -0.00002 0.00000 -0.00028 -0.00022 2.09971 A35 2.06287 -0.00014 0.00000 -0.00048 -0.00061 2.06227 A36 2.10769 0.00010 0.00000 -0.00008 -0.00002 2.10767 A37 2.10022 0.00003 0.00000 0.00011 0.00016 2.10038 A38 1.98306 -0.00009 0.00000 -0.00068 -0.00122 1.98184 A39 1.91695 0.00011 0.00000 0.00636 0.00653 1.92348 A40 1.88021 -0.00009 0.00000 -0.00559 -0.00544 1.87477 A41 1.91713 0.00003 0.00000 0.00234 0.00246 1.91958 A42 1.90379 0.00011 0.00000 0.00026 0.00043 1.90422 A43 1.85814 -0.00008 0.00000 -0.00308 -0.00315 1.85500 A44 1.98030 0.00000 0.00000 0.00200 0.00152 1.98182 A45 1.87339 -0.00009 0.00000 0.00048 0.00060 1.87399 A46 1.90279 0.00010 0.00000 0.00159 0.00173 1.90453 A47 1.91973 -0.00007 0.00000 -0.00128 -0.00107 1.91866 A48 1.86000 -0.00004 0.00000 -0.00230 -0.00241 1.85759 A49 3.90003 -0.00007 0.00000 0.00072 0.00046 3.90048 A50 2.16299 0.00007 0.00000 -0.00042 -0.00044 2.16254 D1 -0.01480 0.00005 0.00000 0.00571 0.00578 -0.00903 D2 3.12046 0.00000 0.00000 0.00384 0.00394 3.12440 D3 0.00912 -0.00001 0.00000 0.00285 0.00278 0.01189 D4 -3.12177 -0.00005 0.00000 0.00125 0.00115 -3.12063 D5 -0.01661 -0.00002 0.00000 0.02121 0.02120 0.00460 D6 2.63419 0.00002 0.00000 0.01974 0.01978 2.65397 D7 -1.80074 0.00001 0.00000 0.03374 0.03384 -1.76690 D8 -2.65990 0.00002 0.00000 0.01516 0.01511 -2.64479 D9 -0.00910 0.00006 0.00000 0.01369 0.01369 0.00458 D10 1.83915 0.00005 0.00000 0.02769 0.02774 1.86689 D11 1.74592 0.00000 0.00000 0.02925 0.02913 1.77505 D12 -1.88646 0.00004 0.00000 0.02778 0.02770 -1.85876 D13 -0.03822 0.00003 0.00000 0.04178 0.04176 0.00354 D14 0.00034 -0.00003 0.00000 -0.01069 -0.01065 -0.01031 D15 3.12841 0.00001 0.00000 -0.00868 -0.00859 3.11982 D16 -2.67851 0.00000 0.00000 -0.01394 -0.01396 -2.69247 D17 0.44956 0.00005 0.00000 -0.01193 -0.01191 0.43766 D18 1.95402 0.00000 0.00000 -0.00938 -0.00962 1.94440 D19 -1.20110 0.00005 0.00000 -0.00737 -0.00757 -1.20866 D20 1.03704 -0.00002 0.00000 -0.03643 -0.03649 1.00055 D21 -1.07762 -0.00010 0.00000 -0.03295 -0.03289 -1.11050 D22 -3.12263 -0.00011 0.00000 -0.03866 -0.03867 3.12188 D23 -3.01844 0.00000 0.00000 -0.03671 -0.03676 -3.05519 D24 1.15009 -0.00008 0.00000 -0.03324 -0.03315 1.11694 D25 -0.89493 -0.00009 0.00000 -0.03894 -0.03893 -0.93386 D26 -0.91384 0.00003 0.00000 -0.03255 -0.03255 -0.94638 D27 -3.02850 -0.00005 0.00000 -0.02907 -0.02894 -3.05744 D28 1.20967 -0.00006 0.00000 -0.03478 -0.03472 1.17495 D29 0.01505 -0.00007 0.00000 -0.01245 -0.01250 0.00256 D30 -3.11855 0.00000 0.00000 -0.01009 -0.01017 -3.12872 D31 2.69823 -0.00005 0.00000 -0.01336 -0.01337 2.68486 D32 -0.43538 0.00002 0.00000 -0.01100 -0.01104 -0.44642 D33 -1.94093 -0.00006 0.00000 -0.01168 -0.01144 -1.95237 D34 1.20865 0.00000 0.00000 -0.00932 -0.00912 1.19954 D35 -0.97091 -0.00005 0.00000 -0.03679 -0.03673 -1.00763 D36 1.13473 -0.00001 0.00000 -0.03142 -0.03151 1.10322 D37 -3.09487 -0.00007 0.00000 -0.03711 -0.03710 -3.13196 D38 3.08137 -0.00002 0.00000 -0.03368 -0.03364 3.04773 D39 -1.09617 0.00002 0.00000 -0.02830 -0.02843 -1.12460 D40 0.95741 -0.00005 0.00000 -0.03399 -0.03401 0.92340 D41 0.97217 -0.00006 0.00000 -0.03284 -0.03283 0.93934 D42 3.07781 -0.00002 0.00000 -0.02747 -0.02762 3.05020 D43 -1.15179 -0.00008 0.00000 -0.03316 -0.03320 -1.18499 D44 -1.14953 0.00002 0.00000 0.00093 0.00106 -1.14847 D45 1.82500 -0.00004 0.00000 -0.00391 -0.00381 1.82119 D46 0.57905 0.00005 0.00000 0.00906 0.00899 0.58804 D47 -2.72960 -0.00001 0.00000 0.00421 0.00412 -2.72548 D48 -2.95337 0.00000 0.00000 -0.00007 -0.00003 -2.95340 D49 0.02117 -0.00006 0.00000 -0.00491 -0.00490 0.01627 D50 1.23312 -0.00004 0.00000 -0.03558 -0.03573 1.19739 D51 -0.92194 -0.00010 0.00000 -0.04301 -0.04307 -0.96501 D52 -2.93901 -0.00002 0.00000 -0.03962 -0.03975 -2.97876 D53 -0.51456 -0.00008 0.00000 -0.04505 -0.04505 -0.55961 D54 -2.66962 -0.00015 0.00000 -0.05247 -0.05239 -2.72201 D55 1.59649 -0.00006 0.00000 -0.04908 -0.04907 1.54743 D56 3.00300 -0.00001 0.00000 -0.03459 -0.03463 2.96837 D57 0.84793 -0.00007 0.00000 -0.04202 -0.04197 0.80596 D58 -1.16913 0.00002 0.00000 -0.03863 -0.03865 -1.20778 D59 1.15029 -0.00004 0.00000 0.00112 0.00097 1.15126 D60 -1.82326 0.00000 0.00000 0.00417 0.00404 -1.81922 D61 -0.59572 -0.00001 0.00000 0.00733 0.00742 -0.58829 D62 2.71391 0.00004 0.00000 0.01038 0.01050 2.72441 D63 2.95401 -0.00002 0.00000 -0.00107 -0.00109 2.95292 D64 -0.01954 0.00002 0.00000 0.00198 0.00198 -0.01756 D65 -1.15474 -0.00003 0.00000 -0.03703 -0.03691 -1.19165 D66 3.02511 -0.00010 0.00000 -0.04059 -0.04045 2.98467 D67 0.60919 -0.00003 0.00000 -0.04360 -0.04365 0.56554 D68 -1.49414 -0.00009 0.00000 -0.04716 -0.04718 -1.54132 D69 -2.92651 0.00000 0.00000 -0.03422 -0.03420 -2.96071 D70 1.25335 -0.00007 0.00000 -0.03778 -0.03774 1.21560 D71 -0.01076 0.00002 0.00000 0.00961 0.00962 -0.00115 D72 2.96354 -0.00002 0.00000 0.00656 0.00654 2.97008 D73 -2.98602 0.00009 0.00000 0.01448 0.01451 -2.97150 D74 -0.01171 0.00005 0.00000 0.01143 0.01143 -0.00028 D75 -0.06269 0.00007 0.00000 0.05875 0.05876 -0.00392 D76 2.02394 0.00003 0.00000 0.06175 0.06172 2.08566 D77 -2.22567 0.00000 0.00000 0.05917 0.05921 -2.16647 D78 2.09228 0.00018 0.00000 0.06837 0.06832 2.16060 D79 -2.10428 0.00014 0.00000 0.07136 0.07128 -2.03300 D80 -0.07071 0.00011 0.00000 0.06879 0.06876 -0.00194 D81 -2.16046 0.00016 0.00000 0.06613 0.06617 -2.09429 D82 -0.07384 0.00012 0.00000 0.06913 0.06913 -0.00471 D83 1.95974 0.00009 0.00000 0.06655 0.06661 2.02635 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.115848 0.001800 NO RMS Displacement 0.030925 0.001200 NO Predicted change in Energy=-7.814938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.359197 3.530139 -1.912534 2 6 0 -0.993901 1.739820 -0.418385 3 6 0 0.168413 2.535565 -0.413528 4 1 0 -1.041616 0.668001 -0.210280 5 1 0 1.184304 2.190818 -0.204940 6 6 0 -0.070074 3.660613 -1.359855 7 8 0 0.586523 4.615534 -1.742901 8 6 0 -1.948159 2.369534 -1.372554 9 8 0 -3.069683 2.099103 -1.770974 10 6 0 -2.034193 2.092837 1.445457 11 6 0 0.209777 3.620439 1.456779 12 6 0 -2.174599 3.470989 1.297791 13 6 0 -1.019896 4.257922 1.302802 14 1 0 -3.144933 3.910375 1.020611 15 1 0 -1.071580 5.322735 1.029488 16 6 0 -0.944333 1.543452 2.300974 17 6 0 0.313947 2.402073 2.309834 18 1 0 -0.692286 0.496709 1.983250 19 1 0 -1.345734 1.466901 3.350473 20 1 0 0.518969 2.745313 3.362763 21 1 0 1.199137 1.786718 1.998543 22 1 0 1.145725 4.178029 1.288603 23 1 0 -2.898235 1.431350 1.268694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360331 0.000000 3 C 2.360040 1.408619 0.000000 4 H 3.345199 1.092877 2.234563 0.000000 5 H 3.343509 2.234622 1.092883 2.696983 0.000000 6 C 1.408658 2.330079 1.489344 3.349798 2.251131 7 O 2.234432 3.538617 2.503661 4.536825 2.932902 8 C 1.409063 1.489156 2.329629 2.251203 3.347773 9 O 2.234651 2.503488 3.538139 2.932043 4.534014 10 C 3.714506 2.163500 2.916043 2.399339 3.618305 11 C 3.717809 2.915786 2.162571 3.614133 2.398922 12 C 3.312789 2.708552 3.048498 3.378560 3.896058 13 C 3.314088 3.050246 2.706360 3.895821 3.377084 14 H 3.454963 3.377714 3.863304 4.056109 4.816756 15 H 3.457111 3.865184 3.374640 4.817101 4.052372 16 C 4.676824 2.726890 3.096936 2.661254 3.351086 17 C 4.679779 3.097131 2.730513 3.345972 2.669501 18 H 4.982329 2.721056 3.262251 2.227767 3.343616 19 H 5.652996 3.795070 4.195519 3.661924 4.423359 20 H 5.654398 4.194862 3.798323 4.417837 3.671326 21 H 4.988097 3.263917 2.727865 3.339371 2.240279 22 H 4.116027 3.665607 2.559313 4.399023 2.486195 23 H 4.110203 2.562787 3.667900 2.493412 4.406304 6 7 8 9 10 6 C 0.000000 7 O 1.220539 0.000000 8 C 2.279090 3.406800 0.000000 9 O 3.406610 4.438587 1.220528 0.000000 10 C 3.766359 4.837125 2.832869 3.379009 0.000000 11 C 2.830788 3.371958 3.771813 4.846412 2.714608 12 C 3.395301 4.263753 2.897450 3.478587 1.393134 13 C 2.889409 3.461903 3.403705 4.279045 2.395150 14 H 3.896634 4.696595 3.087668 3.328560 2.172022 15 H 3.078087 3.306898 3.906352 4.714531 3.395864 16 C 4.318376 5.304161 3.896778 4.626728 1.490479 17 C 3.898463 4.625836 4.321824 5.309777 2.521217 18 H 4.644760 5.699498 4.043032 4.723757 2.153500 19 H 5.350408 6.292055 4.846095 5.440670 2.120108 20 H 4.846429 5.437839 5.352677 6.296925 3.258899 21 H 4.049842 4.730317 4.648595 5.703478 3.294546 22 H 2.959767 3.113541 4.463690 5.608263 3.805852 23 H 4.458406 5.599310 2.959565 3.116869 1.102442 11 12 13 14 15 11 C 0.000000 12 C 2.394339 0.000000 13 C 1.393624 1.397365 0.000000 14 H 3.395347 1.100653 2.171682 0.000000 15 H 2.173077 2.172004 1.100544 2.508711 0.000000 16 C 2.521608 2.497064 2.893165 3.476247 3.989467 17 C 1.490962 2.891310 2.497484 3.987596 3.476957 18 H 3.293718 3.393147 3.836283 4.312223 4.933969 19 H 3.262424 2.986115 3.476913 3.825694 4.508834 20 H 2.119957 3.470738 2.983208 4.501913 3.823234 21 H 2.152876 3.835351 3.393378 4.933276 4.312613 22 H 1.102356 3.394782 2.167141 4.307343 2.508772 23 H 3.806209 2.164399 3.393941 2.503591 4.305434 16 17 18 19 20 16 C 0.000000 17 C 1.523345 0.000000 18 H 1.122563 2.179353 0.000000 19 H 1.126246 2.170718 1.799324 0.000000 20 H 2.170972 1.126280 2.902829 2.260886 0.000000 21 H 2.178327 1.122107 2.289507 2.899373 1.800730 22 H 3.512013 2.211059 4.172881 4.220058 2.597621 23 H 2.212668 3.513459 2.500071 2.597176 4.217690 21 22 23 21 H 0.000000 22 H 2.495042 0.000000 23 H 4.177012 4.888585 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 2.154599 -0.004133 0.219572 2 6 0 0.278810 0.707357 -1.023957 3 6 0 0.276733 -0.701253 -1.028401 4 1 0 -0.142507 1.354558 -1.797263 5 1 0 -0.142887 -1.342405 -1.807654 6 6 0 1.463914 -1.140985 -0.243937 7 8 0 1.942744 -2.222559 0.057121 8 6 0 1.470838 1.138094 -0.242214 9 8 0 1.958830 2.215999 0.057239 10 6 0 -1.300087 1.358041 0.304361 11 6 0 -1.307813 -1.356515 0.289385 12 6 0 -0.845509 0.691614 1.440168 13 6 0 -0.848515 -0.705729 1.432937 14 1 0 -0.346035 1.241727 2.252165 15 1 0 -0.351450 -1.266942 2.238643 16 6 0 -2.399074 0.770349 -0.513179 17 6 0 -2.405404 -0.752970 -0.519316 18 1 0 -2.349453 1.158035 -1.565502 19 1 0 -3.372724 1.141277 -0.085570 20 1 0 -3.380025 -1.119592 -0.090120 21 1 0 -2.361014 -1.131424 -1.574744 22 1 0 -1.160712 -2.443082 0.175703 23 1 0 -1.145937 2.445375 0.207817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577313 0.8575451 0.6506988 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 468.5751623421 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) = -0.514983874563E-01 A.U. after 14 cycles Convg = 0.6955D-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 -0.000166250 -0.000087240 -0.000055217 2 6 0.000301583 0.000224040 -0.000164811 3 6 -0.000246298 -0.000092200 0.000166370 4 1 -0.000066870 -0.000022973 -0.000109280 5 1 0.000026647 0.000051427 0.000043347 6 6 0.000176136 -0.000166337 0.000018446 7 8 0.000112407 0.000083263 -0.000004609 8 6 -0.000033729 -0.000004947 0.000101558 9 8 -0.000097280 -0.000004805 0.000054392 10 6 -0.000057223 0.000252818 0.000008374 11 6 -0.000414118 -0.000010206 0.000096029 12 6 0.000121803 -0.000108051 -0.000173290 13 6 0.000633830 -0.000633575 0.000035887 14 1 -0.000014613 0.000029234 0.000078277 15 1 0.000031451 0.000021777 0.000057725 16 6 0.000029562 0.000070332 0.000316665 17 6 -0.000466874 0.000229086 -0.000114993 18 1 -0.000016806 0.000186166 -0.000216232 19 1 0.000067336 0.000145185 0.000033005 20 1 -0.000082034 -0.000125423 -0.000043336 21 1 0.000097084 -0.000013114 -0.000164364 22 1 -0.000122074 0.000140439 0.000008713 23 1 0.000186328 -0.000164895 0.000027345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633830 RMS 0.000178792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000791733 RMS 0.000103416 Search for a saddle point. Step number 50 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 21 22 30 32 33 35 36 37 38 39 40 41 43 44 45 46 47 49 50 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 0 0 0 0 0 0 Eigenvalues --- -0.06662 0.00129 0.00215 0.00769 0.00932 Eigenvalues --- 0.00994 0.01408 0.01523 0.01932 0.02198 Eigenvalues --- 0.02360 0.02562 0.03010 0.03086 0.03190 Eigenvalues --- 0.03320 0.03482 0.03620 0.03859 0.03896 Eigenvalues --- 0.04168 0.04505 0.04742 0.05095 0.05593 Eigenvalues --- 0.06360 0.07282 0.07429 0.08459 0.08929 Eigenvalues --- 0.09173 0.09967 0.10413 0.10901 0.12160 Eigenvalues --- 0.12604 0.13812 0.15449 0.17083 0.22050 Eigenvalues --- 0.25981 0.28597 0.29249 0.29864 0.31229 Eigenvalues --- 0.31559 0.32353 0.33373 0.33703 0.35500 Eigenvalues --- 0.35851 0.36561 0.37394 0.38816 0.40699 Eigenvalues --- 0.42688 0.48371 0.51362 0.51823 0.53297 Eigenvalues --- 0.82583 1.10804 1.11622 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D61 1 0.58140 0.55641 -0.15982 -0.14719 0.13932 D6 D67 D62 D68 D32 1 0.13553 -0.12680 0.11910 -0.11786 0.11765 RFO step: Lambda0=3.155582818D-07 Lambda=-1.31555473D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350503 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66198 0.00020 0.00000 0.00056 0.00057 2.66254 R2 2.66274 -0.00003 0.00000 -0.00021 -0.00021 2.66253 R3 2.66190 -0.00021 0.00000 -0.00019 -0.00020 2.66171 R4 2.06524 0.00000 0.00000 0.00010 0.00010 2.06534 R5 2.81410 -0.00006 0.00000 0.00017 0.00017 2.81427 R6 4.08842 -0.00002 0.00000 -0.00239 -0.00239 4.08604 R7 2.06525 0.00002 0.00000 0.00007 0.00007 2.06531 R8 2.81445 -0.00008 0.00000 -0.00026 -0.00026 2.81419 R9 4.08667 -0.00003 0.00000 -0.00004 -0.00004 4.08663 R10 2.30649 0.00013 0.00000 0.00005 0.00005 2.30654 R11 2.30646 0.00007 0.00000 0.00007 0.00007 2.30654 R12 2.63264 -0.00024 0.00000 -0.00013 -0.00013 2.63251 R13 2.81660 -0.00023 0.00000 0.00013 0.00013 2.81673 R14 2.08331 -0.00005 0.00000 -0.00015 -0.00015 2.08317 R15 2.63357 -0.00079 0.00000 -0.00103 -0.00103 2.63254 R16 2.81751 -0.00038 0.00000 -0.00076 -0.00076 2.81675 R17 2.08315 -0.00003 0.00000 0.00002 0.00002 2.08317 R18 2.64064 -0.00008 0.00000 -0.00020 -0.00020 2.64044 R19 2.07993 0.00000 0.00000 -0.00004 -0.00004 2.07989 R20 2.07973 0.00001 0.00000 0.00016 0.00016 2.07989 R21 2.87870 -0.00039 0.00000 -0.00068 -0.00067 2.87803 R22 2.12134 -0.00012 0.00000 -0.00025 -0.00025 2.12108 R23 2.12830 0.00000 0.00000 -0.00024 -0.00024 2.12806 R24 2.12836 -0.00009 0.00000 -0.00031 -0.00031 2.12805 R25 2.12048 0.00013 0.00000 0.00059 0.00059 2.12107 A1 1.88436 -0.00004 0.00000 -0.00002 -0.00002 1.88434 A2 2.20111 0.00000 0.00000 0.00056 0.00056 2.20166 A3 1.86720 0.00012 0.00000 0.00022 0.00022 1.86742 A4 1.87718 -0.00006 0.00000 0.00043 0.00042 1.87760 A5 2.10453 -0.00009 0.00000 -0.00126 -0.00126 2.10327 A6 1.54578 0.00004 0.00000 0.00087 0.00087 1.54665 A7 1.74658 -0.00008 0.00000 -0.00057 -0.00057 1.74601 A8 2.20120 0.00002 0.00000 0.00054 0.00054 2.20175 A9 1.86755 0.00000 0.00000 -0.00004 -0.00004 1.86751 A10 1.87775 -0.00001 0.00000 -0.00021 -0.00022 1.87753 A11 2.10413 -0.00004 0.00000 -0.00081 -0.00081 2.10332 A12 1.54619 0.00000 0.00000 0.00050 0.00050 1.54669 A13 1.74532 0.00002 0.00000 0.00023 0.00024 1.74556 A14 1.90273 -0.00003 0.00000 0.00000 -0.00001 1.90272 A15 2.02822 0.00009 0.00000 0.00014 0.00015 2.02837 A16 2.35219 -0.00005 0.00000 -0.00014 -0.00014 2.35206 A17 1.90287 -0.00005 0.00000 -0.00012 -0.00013 1.90274 A18 2.02805 0.00007 0.00000 0.00034 0.00034 2.02838 A19 2.35222 -0.00002 0.00000 -0.00020 -0.00020 2.35202 A20 1.68964 -0.00001 0.00000 -0.00104 -0.00104 1.68860 A21 1.65364 0.00001 0.00000 0.00178 0.00177 1.65541 A22 1.71209 -0.00004 0.00000 -0.00098 -0.00097 1.71112 A23 2.09343 -0.00007 0.00000 -0.00047 -0.00047 2.09297 A24 2.09160 0.00014 0.00000 0.00226 0.00225 2.09386 A25 2.03081 -0.00007 0.00000 -0.00171 -0.00171 2.02910 A26 1.68811 0.00001 0.00000 0.00061 0.00061 1.68871 A27 1.65713 -0.00002 0.00000 -0.00210 -0.00210 1.65502 A28 1.70928 0.00003 0.00000 0.00171 0.00171 1.71099 A29 2.09285 -0.00002 0.00000 0.00020 0.00020 2.09305 A30 2.09547 -0.00007 0.00000 -0.00151 -0.00152 2.09395 A31 2.02785 0.00008 0.00000 0.00123 0.00123 2.02908 A32 2.06398 -0.00012 0.00000 -0.00073 -0.00073 2.06326 A33 2.10651 0.00008 0.00000 0.00069 0.00069 2.10720 A34 2.09971 0.00005 0.00000 0.00039 0.00039 2.10010 A35 2.06227 0.00017 0.00000 0.00099 0.00099 2.06325 A36 2.10767 -0.00012 0.00000 -0.00050 -0.00050 2.10717 A37 2.10038 -0.00004 0.00000 -0.00024 -0.00024 2.10014 A38 1.98184 -0.00001 0.00000 0.00019 0.00019 1.98203 A39 1.92348 -0.00013 0.00000 -0.00214 -0.00214 1.92134 A40 1.87477 0.00010 0.00000 0.00057 0.00057 1.87535 A41 1.91958 0.00003 0.00000 -0.00068 -0.00068 1.91890 A42 1.90422 -0.00008 0.00000 -0.00045 -0.00045 1.90377 A43 1.85500 0.00010 0.00000 0.00275 0.00275 1.85775 A44 1.98182 0.00007 0.00000 0.00012 0.00012 1.98194 A45 1.87399 0.00009 0.00000 0.00145 0.00145 1.87544 A46 1.90453 -0.00014 0.00000 -0.00068 -0.00068 1.90384 A47 1.91866 0.00001 0.00000 0.00021 0.00021 1.91887 A48 1.85759 0.00007 0.00000 0.00008 0.00008 1.85767 A49 3.90048 0.00008 0.00000 0.00033 0.00033 3.90081 A50 2.16254 -0.00008 0.00000 -0.00126 -0.00126 2.16128 D1 -0.00903 -0.00001 0.00000 -0.00018 -0.00018 -0.00921 D2 3.12440 0.00003 0.00000 -0.00008 -0.00007 3.12433 D3 0.01189 -0.00005 0.00000 -0.00274 -0.00274 0.00915 D4 -3.12063 -0.00004 0.00000 -0.00382 -0.00382 -3.12444 D5 0.00460 0.00000 0.00000 -0.00516 -0.00516 -0.00056 D6 2.65397 -0.00004 0.00000 -0.00606 -0.00606 2.64791 D7 -1.76690 -0.00001 0.00000 -0.00590 -0.00590 -1.77280 D8 -2.64479 -0.00006 0.00000 -0.00377 -0.00377 -2.64856 D9 0.00458 -0.00009 0.00000 -0.00467 -0.00467 -0.00009 D10 1.86689 -0.00007 0.00000 -0.00451 -0.00451 1.86238 D11 1.77505 0.00000 0.00000 -0.00339 -0.00340 1.77165 D12 -1.85876 -0.00003 0.00000 -0.00430 -0.00430 -1.86306 D13 0.00354 -0.00001 0.00000 -0.00414 -0.00414 -0.00059 D14 -0.01031 0.00009 0.00000 0.00474 0.00474 -0.00557 D15 3.11982 0.00007 0.00000 0.00610 0.00610 3.12592 D16 -2.69247 0.00001 0.00000 0.00545 0.00545 -2.68702 D17 0.43766 0.00000 0.00000 0.00681 0.00681 0.44447 D18 1.94440 0.00003 0.00000 0.00504 0.00504 1.94944 D19 -1.20866 0.00002 0.00000 0.00640 0.00640 -1.20226 D20 1.00055 -0.00003 0.00000 0.00399 0.00399 1.00454 D21 -1.11050 0.00004 0.00000 0.00431 0.00431 -1.10620 D22 3.12188 0.00011 0.00000 0.00586 0.00586 3.12774 D23 -3.05519 -0.00003 0.00000 0.00501 0.00501 -3.05018 D24 1.11694 0.00004 0.00000 0.00533 0.00533 1.12226 D25 -0.93386 0.00011 0.00000 0.00688 0.00688 -0.92699 D26 -0.94638 -0.00011 0.00000 0.00385 0.00385 -0.94253 D27 -3.05744 -0.00005 0.00000 0.00416 0.00417 -3.05327 D28 1.17495 0.00003 0.00000 0.00571 0.00571 1.18066 D29 0.00256 0.00007 0.00000 0.00316 0.00316 0.00572 D30 -3.12872 0.00001 0.00000 0.00303 0.00303 -3.12569 D31 2.68486 0.00005 0.00000 0.00276 0.00276 2.68762 D32 -0.44642 0.00000 0.00000 0.00263 0.00263 -0.44379 D33 -1.95237 0.00006 0.00000 0.00331 0.00331 -1.94906 D34 1.19954 0.00001 0.00000 0.00318 0.00318 1.20272 D35 -1.00763 0.00000 0.00000 0.00416 0.00415 -1.00348 D36 1.10322 -0.00002 0.00000 0.00407 0.00407 1.10729 D37 -3.13196 0.00006 0.00000 0.00519 0.00519 -3.12677 D38 3.04773 -0.00002 0.00000 0.00343 0.00343 3.05116 D39 -1.12460 -0.00004 0.00000 0.00334 0.00334 -1.12126 D40 0.92340 0.00004 0.00000 0.00447 0.00447 0.92787 D41 0.93934 0.00001 0.00000 0.00415 0.00414 0.94348 D42 3.05020 0.00000 0.00000 0.00406 0.00406 3.05425 D43 -1.18499 0.00008 0.00000 0.00518 0.00518 -1.17981 D44 -1.14847 -0.00005 0.00000 -0.00148 -0.00147 -1.14995 D45 1.82119 0.00002 0.00000 0.00089 0.00090 1.82209 D46 0.58804 -0.00005 0.00000 -0.00012 -0.00012 0.58792 D47 -2.72548 0.00002 0.00000 0.00225 0.00225 -2.72323 D48 -2.95340 -0.00003 0.00000 -0.00027 -0.00027 -2.95366 D49 0.01627 0.00004 0.00000 0.00210 0.00210 0.01837 D50 1.19739 0.00001 0.00000 -0.00301 -0.00301 1.19439 D51 -0.96501 0.00008 0.00000 -0.00060 -0.00060 -0.96561 D52 -2.97876 -0.00003 0.00000 -0.00306 -0.00306 -2.98181 D53 -0.55961 0.00002 0.00000 -0.00277 -0.00277 -0.56238 D54 -2.72201 0.00009 0.00000 -0.00036 -0.00036 -2.72238 D55 1.54743 -0.00002 0.00000 -0.00282 -0.00282 1.54461 D56 2.96837 -0.00005 0.00000 -0.00350 -0.00350 2.96487 D57 0.80596 0.00003 0.00000 -0.00109 -0.00109 0.80487 D58 -1.20778 -0.00008 0.00000 -0.00355 -0.00355 -1.21134 D59 1.15126 0.00001 0.00000 -0.00153 -0.00153 1.14973 D60 -1.81922 -0.00004 0.00000 -0.00313 -0.00313 -1.82235 D61 -0.58829 0.00003 0.00000 0.00053 0.00053 -0.58777 D62 2.72441 -0.00002 0.00000 -0.00107 -0.00107 2.72334 D63 2.95292 0.00003 0.00000 0.00048 0.00048 2.95340 D64 -0.01756 -0.00002 0.00000 -0.00112 -0.00112 -0.01868 D65 -1.19165 -0.00005 0.00000 -0.00287 -0.00287 -1.19452 D66 2.98467 0.00002 0.00000 -0.00309 -0.00309 2.98158 D67 0.56554 -0.00005 0.00000 -0.00339 -0.00339 0.56216 D68 -1.54132 0.00002 0.00000 -0.00360 -0.00360 -1.54493 D69 -2.96071 -0.00009 0.00000 -0.00394 -0.00394 -2.96466 D70 1.21560 -0.00002 0.00000 -0.00416 -0.00416 1.21144 D71 -0.00115 0.00001 0.00000 0.00107 0.00107 -0.00008 D72 2.97008 0.00006 0.00000 0.00263 0.00263 2.97271 D73 -2.97150 -0.00005 0.00000 -0.00132 -0.00132 -2.97283 D74 -0.00028 -0.00001 0.00000 0.00024 0.00024 -0.00004 D75 -0.00392 0.00004 0.00000 0.00405 0.00405 0.00012 D76 2.08566 0.00011 0.00000 0.00548 0.00548 2.09114 D77 -2.16647 0.00012 0.00000 0.00531 0.00531 -2.16116 D78 2.16060 -0.00012 0.00000 0.00085 0.00085 2.16145 D79 -2.03300 -0.00005 0.00000 0.00229 0.00228 -2.03072 D80 -0.00194 -0.00004 0.00000 0.00211 0.00211 0.00017 D81 -2.09429 -0.00002 0.00000 0.00351 0.00351 -2.09078 D82 -0.00471 0.00004 0.00000 0.00495 0.00495 0.00024 D83 2.02635 0.00005 0.00000 0.00477 0.00477 2.03112 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.017440 0.001800 NO RMS Displacement 0.003505 0.001200 NO Predicted change in Energy=-6.428301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.355638 3.530989 -1.913054 2 6 0 -0.994618 1.740449 -0.418324 3 6 0 0.168906 2.534228 -0.412189 4 1 0 -1.044428 0.667970 -0.213859 5 1 0 1.184110 2.188540 -0.201641 6 6 0 -0.065664 3.658003 -1.360790 7 8 0 0.594419 4.609749 -1.745829 8 6 0 -1.948529 2.373642 -1.370675 9 8 0 -3.072769 2.108332 -1.764979 10 6 0 -2.033983 2.090782 1.445075 11 6 0 0.207691 3.621612 1.456693 12 6 0 -2.176526 3.468551 1.296525 13 6 0 -1.022664 4.256522 1.302455 14 1 0 -3.147511 3.907030 1.020278 15 1 0 -1.075732 5.321804 1.030897 16 6 0 -0.943758 1.544293 2.302101 17 6 0 0.313983 2.403093 2.308568 18 1 0 -0.691259 0.497903 1.984048 19 1 0 -1.344403 1.470398 3.351942 20 1 0 0.521492 2.744144 3.361547 21 1 0 1.198818 1.788528 1.993595 22 1 0 1.141763 4.182558 1.289179 23 1 0 -2.895327 1.425851 1.268549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360209 0.000000 3 C 2.360162 1.408514 0.000000 4 H 3.343799 1.092931 2.234823 0.000000 5 H 3.343863 2.234858 1.092917 2.697899 0.000000 6 C 1.408958 2.329852 1.489206 3.348690 2.250529 7 O 2.234817 3.538388 2.503486 4.535457 2.931638 8 C 1.408952 1.489245 2.329810 2.250542 3.348780 9 O 2.234820 2.503503 3.538346 2.931686 4.535579 10 C 3.716367 2.162237 2.915269 2.399099 3.616262 11 C 3.715832 2.915478 2.162550 3.616980 2.399408 12 C 3.313481 2.706281 3.048560 3.377301 3.895742 13 C 3.313121 3.048359 2.706684 3.895817 3.377677 14 H 3.457840 3.376182 3.864605 4.054327 4.817596 15 H 3.457197 3.864315 3.376714 4.817527 4.055044 16 C 4.678048 2.727962 3.096023 2.666108 3.348372 17 C 4.677807 3.096365 2.727775 3.349413 2.665390 18 H 4.982812 2.721643 3.260131 2.232587 3.339536 19 H 5.653879 3.796075 4.194106 3.667262 4.420075 20 H 5.653685 4.194451 3.795980 4.421100 3.666616 21 H 4.982301 3.260495 2.721137 3.340757 2.231432 22 H 4.112888 3.666550 2.560877 4.403508 2.490069 23 H 4.113982 2.560705 3.666457 2.489527 4.402835 6 7 8 9 10 6 C 0.000000 7 O 1.220567 0.000000 8 C 2.279224 3.406978 0.000000 9 O 3.406983 4.439113 1.220566 0.000000 10 C 3.768732 4.841029 2.831212 3.373993 0.000000 11 C 2.830946 3.373740 3.768385 4.840517 2.714531 12 C 3.398964 4.270409 2.892191 3.467889 1.393066 13 C 2.892568 3.468683 3.398248 4.269286 2.394481 14 H 3.902471 4.706081 3.083099 3.316408 2.172362 15 H 3.083608 3.317625 3.901408 4.704411 3.395481 16 C 4.319211 5.305539 3.897008 4.625145 1.490549 17 C 3.896551 4.624511 4.319335 5.305729 2.521132 18 H 4.643871 5.698441 4.043920 4.724433 2.151897 19 H 5.350760 6.292998 4.846023 5.438482 2.120505 20 H 4.845653 5.437931 5.350907 6.293190 3.260399 21 H 4.042988 4.723122 4.643971 5.698738 3.292907 22 H 2.958947 3.113414 4.460595 5.602908 3.805942 23 H 4.461269 5.603749 2.959771 3.114412 1.102364 11 12 13 14 15 11 C 0.000000 12 C 2.394489 0.000000 13 C 1.393081 1.397259 0.000000 14 H 3.395483 1.100630 2.171807 0.000000 15 H 2.172356 2.171832 1.100630 2.508778 0.000000 16 C 2.521071 2.496732 2.891661 3.475935 3.987852 17 C 1.490562 2.891724 2.496815 3.987914 3.476007 18 H 3.292988 3.391674 3.834268 4.310936 4.932174 19 H 3.260167 2.984926 3.473672 3.824269 4.504749 20 H 2.120587 3.473958 2.985224 4.505044 3.824576 21 H 2.151928 3.834232 3.391703 4.932137 4.310964 22 H 1.102367 3.394246 2.165731 4.306518 2.506367 23 H 3.805980 2.165659 3.394218 2.506289 4.306490 16 17 18 19 20 16 C 0.000000 17 C 1.522988 0.000000 18 H 1.122429 2.178435 0.000000 19 H 1.126119 2.169976 1.800966 0.000000 20 H 2.170028 1.126118 2.900667 2.259222 0.000000 21 H 2.178407 1.122422 2.288711 2.900739 1.800907 22 H 3.512243 2.211531 4.173667 4.218036 2.597784 23 H 2.211533 3.512309 2.496185 2.597667 4.218196 21 22 23 21 H 0.000000 22 H 2.496165 0.000000 23 H 4.173637 4.888553 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 2.154979 -0.000033 0.218456 2 6 0 0.277351 0.704207 -1.026191 3 6 0 0.277353 -0.704308 -1.026084 4 1 0 -0.142002 1.348807 -1.802806 5 1 0 -0.142403 -1.349093 -1.802310 6 6 0 1.467042 -1.139657 -0.243238 7 8 0 1.949596 -2.219591 0.057872 8 6 0 1.467032 1.139567 -0.243266 9 8 0 1.949496 2.219522 0.057912 10 6 0 -1.303760 1.357338 0.296222 11 6 0 -1.303237 -1.357193 0.297585 12 6 0 -0.846386 0.699369 1.435748 13 6 0 -0.846068 -0.697890 1.436439 14 1 0 -0.349530 1.255622 2.245133 15 1 0 -0.348940 -1.253155 2.246334 16 6 0 -2.401920 0.760922 -0.516224 17 6 0 -2.401599 -0.762065 -0.515557 18 1 0 -2.352929 1.143350 -1.570357 19 1 0 -3.376510 1.128984 -0.088617 20 1 0 -3.376111 -1.130238 -0.087870 21 1 0 -2.352270 -1.145361 -1.569351 22 1 0 -1.152774 -2.444201 0.192767 23 1 0 -1.153956 2.444352 0.190551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577911 0.8580503 0.6509293 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 468.6179479088 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) = -0.515047773573E-01 A.U. after 13 cycles Convg = 0.6003D-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 -0.000007606 -0.000000921 -0.000001820 2 6 0.000025396 0.000010860 0.000001048 3 6 -0.000023166 0.000003046 0.000015940 4 1 -0.000000019 -0.000001953 0.000002768 5 1 0.000003171 -0.000004110 -0.000004396 6 6 0.000001377 -0.000002867 0.000000911 7 8 0.000004962 0.000005054 0.000001031 8 6 -0.000004665 -0.000001498 0.000005664 9 8 -0.000003300 -0.000003915 -0.000002720 10 6 0.000006565 0.000011836 0.000000899 11 6 -0.000020565 -0.000017159 -0.000008066 12 6 0.000028546 0.000019370 -0.000003216 13 6 0.000018380 -0.000037391 0.000009753 14 1 -0.000000526 -0.000003733 -0.000001353 15 1 0.000000897 -0.000002664 -0.000000904 16 6 -0.000001223 0.000011067 -0.000001794 17 6 -0.000027118 0.000018867 -0.000012702 18 1 -0.000001683 0.000004972 -0.000003814 19 1 0.000006511 -0.000004489 0.000002249 20 1 -0.000007165 -0.000003286 -0.000000121 21 1 0.000003669 0.000002847 -0.000004512 22 1 -0.000004840 0.000001466 0.000004691 23 1 0.000002401 -0.000005401 0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037391 RMS 0.000010450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040708 RMS 0.000006236 Search for a saddle point. Step number 51 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 21 22 30 32 33 35 36 37 38 39 40 41 43 44 45 46 47 49 50 51 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 0 0 0 0 0 0 0 Eigenvalues --- -0.06625 0.00135 0.00343 0.00786 0.00925 Eigenvalues --- 0.00996 0.01417 0.01517 0.01937 0.02200 Eigenvalues --- 0.02349 0.02580 0.03016 0.03095 0.03187 Eigenvalues --- 0.03327 0.03487 0.03634 0.03866 0.03900 Eigenvalues --- 0.04174 0.04512 0.04746 0.05072 0.05596 Eigenvalues --- 0.06353 0.07298 0.07446 0.08514 0.08924 Eigenvalues --- 0.09192 0.09973 0.10422 0.10903 0.12172 Eigenvalues --- 0.12599 0.13812 0.15450 0.17093 0.22069 Eigenvalues --- 0.25984 0.28610 0.29264 0.29866 0.31229 Eigenvalues --- 0.31558 0.32354 0.33376 0.33703 0.35501 Eigenvalues --- 0.35851 0.36566 0.37405 0.38827 0.40702 Eigenvalues --- 0.42710 0.48373 0.51420 0.51819 0.53395 Eigenvalues --- 0.82556 1.10804 1.11623 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D61 1 0.58102 0.55553 -0.16002 -0.14792 0.13795 D6 D67 D62 D32 D68 1 0.13629 -0.12588 0.11953 0.11810 -0.11688 RFO step: Lambda0=1.379929990D-10 Lambda=-6.77617474D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046410 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66254 0.00001 0.00000 0.00002 0.00002 2.66257 R2 2.66253 0.00000 0.00000 0.00002 0.00002 2.66255 R3 2.66171 -0.00002 0.00000 -0.00008 -0.00008 2.66163 R4 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R5 2.81427 0.00000 0.00000 -0.00004 -0.00004 2.81423 R6 4.08604 -0.00001 0.00000 0.00028 0.00028 4.08631 R7 2.06531 0.00000 0.00000 0.00003 0.00003 2.06534 R8 2.81419 0.00000 0.00000 0.00005 0.00005 2.81424 R9 4.08663 -0.00001 0.00000 -0.00031 -0.00031 4.08632 R10 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R11 2.30654 0.00000 0.00000 0.00001 0.00001 2.30654 R12 2.63251 -0.00001 0.00000 -0.00003 -0.00003 2.63249 R13 2.81673 -0.00002 0.00000 -0.00002 -0.00002 2.81671 R14 2.08317 0.00000 0.00000 0.00000 0.00000 2.08316 R15 2.63254 -0.00004 0.00000 -0.00010 -0.00010 2.63244 R16 2.81675 -0.00003 0.00000 -0.00009 -0.00009 2.81667 R17 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R18 2.64044 -0.00003 0.00000 -0.00001 -0.00001 2.64043 R19 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.87803 -0.00002 0.00000 -0.00005 -0.00005 2.87798 R22 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12108 R23 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R24 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R25 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A1 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A2 2.20166 0.00000 0.00000 0.00011 0.00011 2.20177 A3 1.86742 0.00001 0.00000 0.00009 0.00009 1.86751 A4 1.87760 0.00000 0.00000 -0.00004 -0.00004 1.87756 A5 2.10327 0.00000 0.00000 -0.00006 -0.00006 2.10320 A6 1.54665 0.00000 0.00000 0.00015 0.00015 1.54680 A7 1.74601 0.00000 0.00000 -0.00043 -0.00043 1.74558 A8 2.20175 0.00000 0.00000 -0.00006 -0.00006 2.20169 A9 1.86751 0.00000 0.00000 -0.00005 -0.00005 1.86746 A10 1.87753 0.00000 0.00000 0.00005 0.00005 1.87759 A11 2.10332 0.00000 0.00000 -0.00002 -0.00002 2.10330 A12 1.54669 0.00000 0.00000 0.00002 0.00002 1.54671 A13 1.74556 0.00000 0.00000 0.00021 0.00021 1.74576 A14 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A15 2.02837 0.00000 0.00000 0.00003 0.00003 2.02840 A16 2.35206 0.00000 0.00000 -0.00004 -0.00004 2.35202 A17 1.90274 0.00000 0.00000 -0.00004 -0.00004 1.90270 A18 2.02838 0.00000 0.00000 0.00003 0.00003 2.02842 A19 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A20 1.68860 0.00000 0.00000 0.00010 0.00010 1.68871 A21 1.65541 0.00000 0.00000 -0.00027 -0.00027 1.65514 A22 1.71112 0.00000 0.00000 -0.00004 -0.00004 1.71108 A23 2.09297 0.00000 0.00000 0.00005 0.00005 2.09302 A24 2.09386 0.00001 0.00000 0.00011 0.00011 2.09397 A25 2.02910 0.00000 0.00000 -0.00008 -0.00008 2.02902 A26 1.68871 0.00000 0.00000 -0.00014 -0.00014 1.68858 A27 1.65502 0.00000 0.00000 0.00022 0.00022 1.65525 A28 1.71099 0.00000 0.00000 0.00005 0.00005 1.71104 A29 2.09305 0.00000 0.00000 -0.00003 -0.00003 2.09302 A30 2.09395 0.00000 0.00000 -0.00009 -0.00009 2.09386 A31 2.02908 0.00000 0.00000 0.00007 0.00007 2.02915 A32 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 A33 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A34 2.10010 0.00001 0.00000 0.00005 0.00005 2.10014 A35 2.06325 0.00001 0.00000 0.00002 0.00002 2.06327 A36 2.10717 -0.00001 0.00000 0.00000 0.00000 2.10717 A37 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A38 1.98203 -0.00001 0.00000 -0.00006 -0.00006 1.98197 A39 1.92134 0.00000 0.00000 -0.00005 -0.00005 1.92129 A40 1.87535 0.00001 0.00000 0.00013 0.00013 1.87547 A41 1.91890 0.00000 0.00000 0.00001 0.00001 1.91891 A42 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A43 1.85775 0.00000 0.00000 -0.00002 -0.00002 1.85773 A44 1.98194 0.00001 0.00000 0.00007 0.00007 1.98201 A45 1.87544 0.00000 0.00000 0.00004 0.00004 1.87548 A46 1.90384 -0.00001 0.00000 -0.00012 -0.00012 1.90372 A47 1.91887 0.00000 0.00000 0.00006 0.00006 1.91893 A48 1.85767 0.00000 0.00000 0.00001 0.00001 1.85768 A49 3.90081 0.00001 0.00000 0.00013 0.00013 3.90094 A50 2.16128 0.00000 0.00000 0.00001 0.00001 2.16129 D1 -0.00921 0.00000 0.00000 -0.00006 -0.00006 -0.00926 D2 3.12433 0.00000 0.00000 -0.00001 -0.00001 3.12432 D3 0.00915 0.00000 0.00000 0.00015 0.00015 0.00930 D4 -3.12444 0.00000 0.00000 0.00026 0.00026 -3.12419 D5 -0.00056 0.00000 0.00000 0.00066 0.00066 0.00010 D6 2.64791 0.00000 0.00000 0.00039 0.00039 2.64831 D7 -1.77280 0.00000 0.00000 0.00062 0.00062 -1.77218 D8 -2.64856 0.00000 0.00000 0.00041 0.00041 -2.64815 D9 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00005 D10 1.86238 0.00000 0.00000 0.00037 0.00037 1.86275 D11 1.77165 0.00000 0.00000 0.00087 0.00087 1.77252 D12 -1.86306 0.00000 0.00000 0.00060 0.00060 -1.86246 D13 -0.00059 0.00000 0.00000 0.00083 0.00083 0.00024 D14 -0.00557 0.00000 0.00000 -0.00018 -0.00018 -0.00575 D15 3.12592 0.00000 0.00000 -0.00032 -0.00032 3.12560 D16 -2.68702 0.00000 0.00000 -0.00047 -0.00047 -2.68749 D17 0.44447 0.00000 0.00000 -0.00061 -0.00061 0.44386 D18 1.94944 0.00000 0.00000 -0.00037 -0.00037 1.94906 D19 -1.20226 0.00000 0.00000 -0.00051 -0.00051 -1.20277 D20 1.00454 0.00000 0.00000 -0.00075 -0.00075 1.00379 D21 -1.10620 0.00000 0.00000 -0.00077 -0.00077 -1.10696 D22 3.12774 0.00000 0.00000 -0.00062 -0.00062 3.12712 D23 -3.05018 0.00000 0.00000 -0.00059 -0.00059 -3.05077 D24 1.12226 0.00000 0.00000 -0.00061 -0.00061 1.12165 D25 -0.92699 0.00000 0.00000 -0.00046 -0.00046 -0.92745 D26 -0.94253 -0.00001 0.00000 -0.00066 -0.00066 -0.94319 D27 -3.05327 -0.00001 0.00000 -0.00068 -0.00068 -3.05395 D28 1.18066 0.00000 0.00000 -0.00053 -0.00053 1.18013 D29 0.00572 0.00000 0.00000 -0.00006 -0.00006 0.00566 D30 -3.12569 0.00000 0.00000 -0.00012 -0.00012 -3.12581 D31 2.68762 0.00000 0.00000 -0.00032 -0.00032 2.68730 D32 -0.44379 0.00000 0.00000 -0.00038 -0.00038 -0.44417 D33 -1.94906 0.00000 0.00000 -0.00018 -0.00018 -1.94924 D34 1.20272 0.00000 0.00000 -0.00024 -0.00024 1.20247 D35 -1.00348 0.00000 0.00000 -0.00076 -0.00076 -1.00424 D36 1.10729 0.00000 0.00000 -0.00077 -0.00077 1.10652 D37 -3.12677 0.00000 0.00000 -0.00064 -0.00064 -3.12741 D38 3.05116 0.00000 0.00000 -0.00071 -0.00071 3.05044 D39 -1.12126 0.00000 0.00000 -0.00072 -0.00072 -1.12198 D40 0.92787 0.00000 0.00000 -0.00060 -0.00060 0.92727 D41 0.94348 0.00000 0.00000 -0.00071 -0.00071 0.94277 D42 3.05425 0.00000 0.00000 -0.00072 -0.00072 3.05353 D43 -1.17981 0.00000 0.00000 -0.00059 -0.00059 -1.18040 D44 -1.14995 0.00000 0.00000 0.00016 0.00016 -1.14979 D45 1.82209 0.00000 0.00000 0.00013 0.00013 1.82222 D46 0.58792 0.00000 0.00000 -0.00009 -0.00009 0.58783 D47 -2.72323 0.00000 0.00000 -0.00011 -0.00011 -2.72334 D48 -2.95366 0.00000 0.00000 0.00011 0.00011 -2.95355 D49 0.01837 0.00000 0.00000 0.00008 0.00008 0.01846 D50 1.19439 0.00000 0.00000 0.00013 0.00013 1.19451 D51 -0.96561 0.00000 0.00000 0.00020 0.00020 -0.96541 D52 -2.98181 0.00000 0.00000 0.00018 0.00018 -2.98163 D53 -0.56238 0.00000 0.00000 0.00016 0.00016 -0.56222 D54 -2.72238 0.00000 0.00000 0.00024 0.00024 -2.72214 D55 1.54461 0.00000 0.00000 0.00021 0.00021 1.54482 D56 2.96487 0.00000 0.00000 -0.00007 -0.00007 2.96479 D57 0.80487 0.00000 0.00000 0.00000 0.00000 0.80487 D58 -1.21134 0.00000 0.00000 -0.00002 -0.00002 -1.21135 D59 1.14973 0.00000 0.00000 0.00017 0.00017 1.14990 D60 -1.82235 0.00000 0.00000 0.00023 0.00023 -1.82212 D61 -0.58777 0.00000 0.00000 -0.00001 -0.00001 -0.58777 D62 2.72334 0.00000 0.00000 0.00005 0.00005 2.72339 D63 2.95340 0.00000 0.00000 0.00012 0.00012 2.95352 D64 -0.01868 0.00000 0.00000 0.00018 0.00018 -0.01851 D65 -1.19452 0.00000 0.00000 0.00011 0.00011 -1.19441 D66 2.98158 0.00000 0.00000 0.00019 0.00019 2.98177 D67 0.56216 0.00000 0.00000 0.00008 0.00008 0.56224 D68 -1.54493 0.00000 0.00000 0.00016 0.00016 -1.54477 D69 -2.96466 0.00000 0.00000 -0.00007 -0.00007 -2.96473 D70 1.21144 0.00000 0.00000 0.00000 0.00000 1.21145 D71 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D72 2.97271 0.00000 0.00000 -0.00003 -0.00003 2.97268 D73 -2.97283 0.00000 0.00000 0.00007 0.00007 -2.97276 D74 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D75 0.00012 0.00000 0.00000 -0.00015 -0.00015 -0.00003 D76 2.09114 0.00000 0.00000 -0.00014 -0.00014 2.09100 D77 -2.16116 0.00000 0.00000 -0.00016 -0.00016 -2.16132 D78 2.16145 0.00000 0.00000 -0.00026 -0.00026 2.16119 D79 -2.03072 0.00000 0.00000 -0.00025 -0.00025 -2.03096 D80 0.00017 0.00000 0.00000 -0.00027 -0.00027 -0.00010 D81 -2.09078 -0.00001 0.00000 -0.00028 -0.00028 -2.09106 D82 0.00024 0.00000 0.00000 -0.00026 -0.00026 -0.00003 D83 2.03112 0.00000 0.00000 -0.00028 -0.00028 2.03084 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-3.381233D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.356250 3.530739 -1.912833 2 6 0 -0.994213 1.740342 -0.418242 3 6 0 0.168971 2.534548 -0.412216 4 1 0 -1.043738 0.667901 -0.213536 5 1 0 1.184363 2.189128 -0.202068 6 6 0 -0.066250 3.658302 -1.360723 7 8 0 0.593356 4.610397 -1.745720 8 6 0 -1.948510 2.373029 -1.370511 9 8 0 -3.072571 2.107039 -1.764878 10 6 0 -2.034071 2.091136 1.444965 11 6 0 0.207950 3.621404 1.456779 12 6 0 -2.176253 3.468927 1.296398 13 6 0 -1.022190 4.256595 1.302451 14 1 0 -3.147111 3.907605 1.020021 15 1 0 -1.074970 5.321885 1.030857 16 6 0 -0.944033 1.544306 2.301998 17 6 0 0.313824 2.402886 2.308625 18 1 0 -0.691714 0.497942 1.983728 19 1 0 -1.344668 1.470244 3.351827 20 1 0 0.521147 2.743838 3.361678 21 1 0 1.198650 1.788217 1.993788 22 1 0 1.142124 4.182242 1.289446 23 1 0 -2.895466 1.426318 1.268274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360168 0.000000 3 C 2.360200 1.408473 0.000000 4 H 3.343817 1.092926 2.234840 0.000000 5 H 3.343853 2.234801 1.092931 2.697907 0.000000 6 C 1.408970 2.329797 1.489234 3.348734 2.250553 7 O 2.234849 3.538331 2.503494 4.535520 2.931671 8 C 1.408963 1.489226 2.329838 2.250481 3.348728 9 O 2.234854 2.503491 3.538369 2.931543 4.535483 10 C 3.715738 2.162383 2.915327 2.399372 3.616717 11 C 3.716077 2.915355 2.162387 3.616609 2.399285 12 C 3.312913 2.706513 3.048360 3.377609 3.895770 13 C 3.313082 3.048458 2.706361 3.895819 3.377406 14 H 3.456999 3.376477 3.864322 4.054815 4.817503 15 H 3.457258 3.864435 3.376254 4.817578 4.054486 16 C 4.677675 2.727756 3.096178 2.665697 3.349062 17 C 4.677810 3.096083 2.727873 3.348798 2.665916 18 H 4.982234 2.721126 3.260229 2.231766 3.340282 19 H 5.653532 3.795944 4.194266 3.666897 4.420742 20 H 5.653698 4.194176 3.796064 4.420468 3.667130 21 H 4.982528 3.260189 2.721416 3.340014 2.232200 22 H 4.113505 3.666471 2.560776 4.403129 2.489759 23 H 4.113054 2.560803 3.666469 2.489951 4.403271 6 7 8 9 10 6 C 0.000000 7 O 1.220569 0.000000 8 C 2.279238 3.407005 0.000000 9 O 3.407011 4.439165 1.220569 0.000000 10 C 3.768317 4.840508 2.830846 3.373697 0.000000 11 C 2.831054 3.373817 3.768598 4.840888 2.714502 12 C 3.398274 4.269446 2.892277 3.468363 1.393053 13 C 2.892106 3.467926 3.398620 4.270031 2.394457 14 H 3.901512 4.704714 3.083215 3.317116 2.172325 15 H 3.082966 3.316460 3.901973 4.705505 3.395453 16 C 4.319145 5.305516 3.896547 4.624589 1.490540 17 C 3.896748 4.624820 4.319154 5.305528 2.521053 18 H 4.643753 5.698463 4.043070 4.723317 2.151849 19 H 5.350708 6.292971 4.845630 5.437999 2.120591 20 H 4.845860 5.438269 5.350731 6.293004 3.260206 21 H 4.043506 4.723876 4.643827 5.698469 3.292940 22 H 2.959406 3.113952 4.461014 5.603483 3.805933 23 H 4.460699 5.603070 2.959083 3.113641 1.102363 11 12 13 14 15 11 C 0.000000 12 C 2.394451 0.000000 13 C 1.393029 1.397254 0.000000 14 H 3.395454 1.100631 2.171831 0.000000 15 H 2.172309 2.171817 1.100632 2.508800 0.000000 16 C 2.521071 2.496750 2.891663 3.475946 3.987862 17 C 1.490516 2.891631 2.496709 3.987825 3.475916 18 H 3.292885 3.391612 3.834166 4.310859 4.932066 19 H 3.260264 2.985139 3.473857 3.824506 4.504972 20 H 2.120579 3.473773 2.985086 4.504867 3.824479 21 H 2.151846 3.834202 3.391603 4.932106 4.310846 22 H 1.102370 3.394185 2.165630 4.306455 2.506224 23 H 3.805934 2.165712 3.394230 2.506339 4.306508 16 17 18 19 20 16 C 0.000000 17 C 1.522960 0.000000 18 H 1.122426 2.178412 0.000000 19 H 1.126115 2.169951 1.800949 0.000000 20 H 2.169920 1.126122 2.900660 2.259071 0.000000 21 H 2.178435 1.122434 2.288753 2.900663 1.800929 22 H 3.512267 2.211541 4.173615 4.218114 2.597838 23 H 2.211469 3.512201 2.496053 2.597710 4.217990 21 22 23 21 H 0.000000 22 H 2.496126 0.000000 23 H 4.173623 4.888527 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 2.154837 -0.000068 0.218573 2 6 0 0.277352 0.704284 -1.026148 3 6 0 0.277292 -0.704189 -1.026249 4 1 0 -0.142145 1.349107 -1.802494 5 1 0 -0.142207 -1.348799 -1.802778 6 6 0 1.466903 -1.139640 -0.243289 7 8 0 1.949331 -2.219634 0.057816 8 6 0 1.467015 1.139598 -0.243208 9 8 0 1.949613 2.219531 0.057843 10 6 0 -1.303230 1.357244 0.297221 11 6 0 -1.303654 -1.357258 0.296635 12 6 0 -0.845999 0.698293 1.436221 13 6 0 -0.846196 -0.698960 1.435892 14 1 0 -0.348851 1.253817 2.245928 15 1 0 -0.349172 -1.254983 2.245335 16 6 0 -2.401593 0.761822 -0.515663 17 6 0 -2.401822 -0.761138 -0.515958 18 1 0 -2.352307 1.144901 -1.569542 19 1 0 -3.376118 1.129966 -0.087988 20 1 0 -3.376469 -1.129105 -0.088389 21 1 0 -2.352755 -1.143851 -1.569989 22 1 0 -1.153644 -2.444270 0.191173 23 1 0 -1.153001 2.444257 0.192168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577912 0.8581124 0.6509624 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 468.6231942358 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) = -0.515047950912E-01 A.U. after 10 cycles Convg = 0.9126D-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 0.000005778 0.000000166 -0.000000759 2 6 -0.000019103 -0.000008350 -0.000000668 3 6 0.000007612 -0.000001513 -0.000007119 4 1 0.000004885 -0.000001905 0.000005125 5 1 -0.000000584 0.000002660 0.000002164 6 6 -0.000002917 0.000005349 0.000001051 7 8 -0.000003112 -0.000002781 -0.000001418 8 6 0.000005604 0.000003601 -0.000006041 9 8 0.000001882 0.000005099 0.000002771 10 6 0.000003058 -0.000005523 0.000011345 11 6 0.000017782 0.000003757 -0.000004819 12 6 0.000005448 -0.000002883 -0.000002418 13 6 -0.000033792 0.000006265 -0.000003045 14 1 0.000001630 0.000000912 -0.000000482 15 1 -0.000000952 0.000000202 0.000000066 16 6 -0.000003768 0.000005512 -0.000008211 17 6 0.000013941 -0.000006561 0.000011617 18 1 0.000000818 -0.000002726 0.000002158 19 1 -0.000000633 -0.000000967 -0.000000052 20 1 0.000002143 0.000003044 -0.000002420 21 1 -0.000004068 -0.000000252 -0.000002269 22 1 0.000002762 -0.000006048 0.000005826 23 1 -0.000004416 0.000002942 -0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033792 RMS 0.000006847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025853 RMS 0.000003248 Search for a saddle point. Step number 52 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 21 22 30 32 33 35 36 37 38 39 40 41 43 44 45 46 47 49 50 51 52 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06610 0.00109 0.00353 0.00795 0.00915 Eigenvalues --- 0.00989 0.01400 0.01514 0.01941 0.02197 Eigenvalues --- 0.02377 0.02603 0.03028 0.03104 0.03189 Eigenvalues --- 0.03329 0.03486 0.03648 0.03864 0.03939 Eigenvalues --- 0.04191 0.04517 0.04746 0.05041 0.05602 Eigenvalues --- 0.06341 0.07317 0.07453 0.08549 0.08916 Eigenvalues --- 0.09205 0.09975 0.10424 0.10909 0.12186 Eigenvalues --- 0.12605 0.13812 0.15452 0.17105 0.22088 Eigenvalues --- 0.25987 0.28621 0.29277 0.29870 0.31230 Eigenvalues --- 0.31556 0.32355 0.33380 0.33704 0.35501 Eigenvalues --- 0.35853 0.36574 0.37412 0.38834 0.40705 Eigenvalues --- 0.42720 0.48372 0.51472 0.51813 0.53466 Eigenvalues --- 0.82492 1.10804 1.11624 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D8 D61 1 0.58162 0.55526 -0.15942 -0.14906 0.13735 D6 D67 D62 D32 D31 1 0.13578 -0.12557 0.11905 0.11897 0.11682 RFO step: Lambda0=1.775170982D-11 Lambda=-1.56165307D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010239 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66254 R2 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R3 2.66163 0.00001 0.00000 0.00004 0.00004 2.66167 R4 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R5 2.81423 0.00000 0.00000 0.00000 0.00000 2.81422 R6 4.08631 0.00000 0.00000 0.00006 0.00006 4.08637 R7 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R8 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R9 4.08632 0.00000 0.00000 -0.00005 -0.00005 4.08627 R10 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R11 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R12 2.63249 0.00000 0.00000 0.00000 0.00000 2.63248 R13 2.81671 0.00000 0.00000 -0.00004 -0.00004 2.81667 R14 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R15 2.63244 0.00003 0.00000 0.00006 0.00006 2.63250 R16 2.81667 0.00001 0.00000 0.00004 0.00004 2.81671 R17 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R18 2.64043 -0.00001 0.00000 -0.00002 -0.00002 2.64041 R19 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.87798 0.00001 0.00000 0.00002 0.00002 2.87800 R22 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R23 2.12805 0.00000 0.00000 0.00001 0.00001 2.12805 R24 2.12806 0.00000 0.00000 -0.00002 -0.00002 2.12804 R25 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12109 A1 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A2 2.20177 0.00000 0.00000 -0.00009 -0.00009 2.20168 A3 1.86751 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A4 1.87756 0.00000 0.00000 0.00002 0.00002 1.87758 A5 2.10320 0.00001 0.00000 0.00013 0.00013 2.10333 A6 1.54680 0.00000 0.00000 -0.00010 -0.00010 1.54670 A7 1.74558 0.00000 0.00000 0.00012 0.00012 1.74570 A8 2.20169 0.00000 0.00000 0.00003 0.00003 2.20172 A9 1.86746 0.00000 0.00000 0.00002 0.00002 1.86747 A10 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A11 2.10330 0.00000 0.00000 -0.00004 -0.00004 2.10326 A12 1.54671 0.00000 0.00000 -0.00001 -0.00001 1.54670 A13 1.74576 0.00000 0.00000 0.00001 0.00001 1.74577 A14 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A16 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A17 1.90270 0.00000 0.00000 0.00002 0.00002 1.90273 A18 2.02842 0.00000 0.00000 -0.00003 -0.00003 2.02838 A19 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A20 1.68871 0.00000 0.00000 -0.00008 -0.00008 1.68863 A21 1.65514 0.00000 0.00000 0.00005 0.00005 1.65519 A22 1.71108 0.00000 0.00000 0.00000 0.00000 1.71108 A23 2.09302 0.00000 0.00000 -0.00001 -0.00001 2.09301 A24 2.09397 0.00000 0.00000 -0.00006 -0.00006 2.09390 A25 2.02902 0.00000 0.00000 0.00008 0.00008 2.02910 A26 1.68858 0.00000 0.00000 0.00003 0.00003 1.68861 A27 1.65525 0.00000 0.00000 -0.00003 -0.00003 1.65521 A28 1.71104 0.00000 0.00000 0.00002 0.00002 1.71106 A29 2.09302 0.00000 0.00000 0.00001 0.00001 2.09303 A30 2.09386 0.00001 0.00000 0.00008 0.00008 2.09393 A31 2.02915 0.00000 0.00000 -0.00009 -0.00009 2.02906 A32 2.06325 0.00001 0.00000 0.00002 0.00002 2.06327 A33 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A34 2.10014 0.00000 0.00000 -0.00003 -0.00003 2.10012 A35 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A36 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A37 2.10012 0.00000 0.00000 0.00002 0.00002 2.10013 A38 1.98197 0.00000 0.00000 0.00003 0.00003 1.98200 A39 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A40 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A41 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91889 A42 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A43 1.85773 0.00000 0.00000 -0.00001 -0.00001 1.85772 A44 1.98201 0.00000 0.00000 -0.00003 -0.00003 1.98199 A45 1.87548 0.00000 0.00000 -0.00001 -0.00001 1.87547 A46 1.90372 0.00000 0.00000 0.00005 0.00005 1.90378 A47 1.91893 0.00000 0.00000 -0.00003 -0.00003 1.91890 A48 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A49 3.90094 0.00000 0.00000 -0.00006 -0.00006 3.90088 A50 2.16129 0.00000 0.00000 -0.00006 -0.00006 2.16123 D1 -0.00926 0.00000 0.00000 0.00007 0.00007 -0.00919 D2 3.12432 0.00000 0.00000 0.00004 0.00004 3.12436 D3 0.00930 0.00000 0.00000 -0.00009 -0.00009 0.00921 D4 -3.12419 0.00000 0.00000 -0.00017 -0.00017 -3.12435 D5 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D6 2.64831 0.00000 0.00000 0.00002 0.00002 2.64832 D7 -1.77218 0.00000 0.00000 0.00003 0.00003 -1.77215 D8 -2.64815 0.00000 0.00000 -0.00002 -0.00002 -2.64817 D9 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D10 1.86275 0.00000 0.00000 -0.00002 -0.00002 1.86274 D11 1.77252 0.00000 0.00000 -0.00015 -0.00015 1.77237 D12 -1.86246 0.00000 0.00000 -0.00015 -0.00015 -1.86261 D13 0.00024 0.00000 0.00000 -0.00014 -0.00014 0.00010 D14 -0.00575 0.00000 0.00000 0.00007 0.00007 -0.00568 D15 3.12560 0.00000 0.00000 0.00017 0.00017 3.12577 D16 -2.68749 0.00000 0.00000 0.00010 0.00010 -2.68739 D17 0.44386 0.00000 0.00000 0.00020 0.00020 0.44406 D18 1.94906 0.00000 0.00000 0.00012 0.00012 1.94919 D19 -1.20277 0.00000 0.00000 0.00022 0.00022 -1.20255 D20 1.00379 0.00000 0.00000 0.00013 0.00013 1.00392 D21 -1.10696 0.00000 0.00000 0.00014 0.00014 -1.10682 D22 3.12712 0.00000 0.00000 0.00005 0.00005 3.12717 D23 -3.05077 0.00000 0.00000 0.00000 0.00000 -3.05078 D24 1.12165 0.00000 0.00000 0.00001 0.00001 1.12166 D25 -0.92745 0.00000 0.00000 -0.00009 -0.00009 -0.92753 D26 -0.94319 0.00001 0.00000 0.00012 0.00012 -0.94308 D27 -3.05395 0.00001 0.00000 0.00013 0.00013 -3.05382 D28 1.18013 0.00000 0.00000 0.00003 0.00003 1.18016 D29 0.00566 0.00000 0.00000 -0.00003 -0.00003 0.00563 D30 -3.12581 0.00000 0.00000 0.00001 0.00001 -3.12580 D31 2.68730 0.00000 0.00000 0.00000 0.00000 2.68730 D32 -0.44417 0.00000 0.00000 0.00004 0.00004 -0.44414 D33 -1.94924 0.00000 0.00000 -0.00002 -0.00002 -1.94925 D34 1.20247 0.00000 0.00000 0.00002 0.00002 1.20250 D35 -1.00424 0.00000 0.00000 0.00012 0.00012 -1.00411 D36 1.10652 0.00000 0.00000 0.00013 0.00013 1.10665 D37 -3.12741 0.00000 0.00000 0.00004 0.00004 -3.12737 D38 3.05044 0.00000 0.00000 0.00010 0.00010 3.05054 D39 -1.12198 0.00000 0.00000 0.00010 0.00010 -1.12188 D40 0.92727 0.00000 0.00000 0.00001 0.00001 0.92728 D41 0.94277 0.00000 0.00000 0.00014 0.00014 0.94291 D42 3.05353 0.00000 0.00000 0.00015 0.00015 3.05368 D43 -1.18040 0.00000 0.00000 0.00005 0.00005 -1.18035 D44 -1.14979 0.00000 0.00000 -0.00003 -0.00003 -1.14982 D45 1.82222 0.00000 0.00000 -0.00001 -0.00001 1.82221 D46 0.58783 0.00000 0.00000 -0.00002 -0.00002 0.58782 D47 -2.72334 0.00000 0.00000 0.00000 0.00000 -2.72334 D48 -2.95355 0.00000 0.00000 0.00003 0.00003 -2.95352 D49 0.01846 0.00000 0.00000 0.00005 0.00005 0.01851 D50 1.19451 0.00000 0.00000 -0.00011 -0.00011 1.19440 D51 -0.96541 0.00000 0.00000 -0.00013 -0.00013 -0.96553 D52 -2.98163 0.00000 0.00000 -0.00011 -0.00011 -2.98174 D53 -0.56222 0.00000 0.00000 -0.00005 -0.00005 -0.56227 D54 -2.72214 0.00000 0.00000 -0.00006 -0.00006 -2.72220 D55 1.54482 0.00000 0.00000 -0.00005 -0.00005 1.54477 D56 2.96479 0.00000 0.00000 -0.00007 -0.00007 2.96472 D57 0.80487 0.00000 0.00000 -0.00008 -0.00008 0.80479 D58 -1.21135 0.00000 0.00000 -0.00007 -0.00007 -1.21142 D59 1.14990 0.00000 0.00000 0.00000 0.00000 1.14990 D60 -1.82212 0.00000 0.00000 0.00001 0.00001 -1.82211 D61 -0.58777 0.00000 0.00000 0.00002 0.00002 -0.58775 D62 2.72339 0.00000 0.00000 0.00003 0.00003 2.72342 D63 2.95352 0.00000 0.00000 0.00005 0.00005 2.95357 D64 -0.01851 0.00000 0.00000 0.00007 0.00007 -0.01844 D65 -1.19441 0.00000 0.00000 -0.00011 -0.00011 -1.19451 D66 2.98177 0.00000 0.00000 -0.00015 -0.00015 2.98161 D67 0.56224 0.00000 0.00000 -0.00009 -0.00009 0.56215 D68 -1.54477 0.00000 0.00000 -0.00014 -0.00014 -1.54491 D69 -2.96473 0.00000 0.00000 -0.00009 -0.00009 -2.96482 D70 1.21145 0.00000 0.00000 -0.00014 -0.00014 1.21131 D71 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00001 D72 2.97268 0.00000 0.00000 0.00002 0.00002 2.97270 D73 -2.97276 0.00000 0.00000 0.00001 0.00001 -2.97275 D74 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D75 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00007 D76 2.09100 0.00000 0.00000 0.00012 0.00012 2.09112 D77 -2.16132 0.00000 0.00000 0.00016 0.00016 -2.16116 D78 2.16119 0.00000 0.00000 0.00012 0.00012 2.16131 D79 -2.03096 0.00000 0.00000 0.00014 0.00014 -2.03083 D80 -0.00010 0.00000 0.00000 0.00018 0.00018 0.00008 D81 -2.09106 0.00000 0.00000 0.00010 0.00010 -2.09096 D82 -0.00003 0.00000 0.00000 0.00011 0.00011 0.00009 D83 2.03084 0.00000 0.00000 0.00016 0.00016 2.03100 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-7.799391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.409 -DE/DX = 0.0 ! ! R2 R(1,8) 1.409 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4892 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4892 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1624 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2206 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2206 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3931 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4905 -DE/DX = 0.0 ! ! R14 R(10,23) 1.1024 -DE/DX = 0.0 ! ! R15 R(11,13) 1.393 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4905 -DE/DX = 0.0 ! ! R17 R(11,22) 1.1024 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3973 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1006 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1006 -DE/DX = 0.0 ! ! R21 R(16,17) 1.523 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1224 -DE/DX = 0.0 ! ! R23 R(16,19) 1.1261 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1261 -DE/DX = 0.0 ! ! R25 R(17,21) 1.1224 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.9642 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.152 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.0005 -DE/DX = 0.0 ! ! A4 A(3,2,10) 107.5763 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.5048 -DE/DX = 0.0 ! ! A6 A(4,2,10) 88.6252 -DE/DX = 0.0 ! ! A7 A(8,2,10) 100.0145 -DE/DX = 0.0 ! ! A8 A(2,3,5) 126.1475 -DE/DX = 0.0 ! ! A9 A(2,3,6) 106.9974 -DE/DX = 0.0 ! ! A10 A(2,3,11) 107.5778 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.5103 -DE/DX = 0.0 ! ! A12 A(5,3,11) 88.6198 -DE/DX = 0.0 ! ! A13 A(6,3,11) 100.0247 -DE/DX = 0.0 ! ! A14 A(1,6,3) 109.0182 -DE/DX = 0.0 ! ! A15 A(1,6,7) 116.2188 -DE/DX = 0.0 ! ! A16 A(3,6,7) 134.7608 -DE/DX = 0.0 ! ! A17 A(1,8,2) 109.0169 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.2196 -DE/DX = 0.0 ! ! A19 A(2,8,9) 134.7613 -DE/DX = 0.0 ! ! A20 A(2,10,12) 96.7557 -DE/DX = 0.0 ! ! A21 A(2,10,16) 94.8324 -DE/DX = 0.0 ! ! A22 A(2,10,23) 98.0377 -DE/DX = 0.0 ! ! A23 A(12,10,16) 119.9212 -DE/DX = 0.0 ! ! A24 A(12,10,23) 119.9754 -DE/DX = 0.0 ! ! A25 A(16,10,23) 116.2542 -DE/DX = 0.0 ! ! A26 A(3,11,13) 96.7485 -DE/DX = 0.0 ! ! A27 A(3,11,17) 94.8387 -DE/DX = 0.0 ! ! A28 A(3,11,22) 98.0356 -DE/DX = 0.0 ! ! A29 A(13,11,17) 119.9212 -DE/DX = 0.0 ! ! A30 A(13,11,22) 119.9693 -DE/DX = 0.0 ! ! A31 A(17,11,22) 116.2618 -DE/DX = 0.0 ! ! A32 A(10,12,13) 118.2154 -DE/DX = 0.0 ! ! A33 A(10,12,14) 120.7314 -DE/DX = 0.0 ! ! A34 A(13,12,14) 120.3293 -DE/DX = 0.0 ! ! A35 A(11,13,12) 118.2165 -DE/DX = 0.0 ! ! A36 A(11,13,15) 120.7318 -DE/DX = 0.0 ! ! A37 A(12,13,15) 120.3279 -DE/DX = 0.0 ! ! A38 A(10,16,17) 113.5584 -DE/DX = 0.0 ! ! A39 A(10,16,18) 110.0819 -DE/DX = 0.0 ! ! A40 A(10,16,19) 107.4567 -DE/DX = 0.0 ! ! A41 A(17,16,18) 109.9452 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.0782 -DE/DX = 0.0 ! ! A43 A(18,16,19) 106.44 -DE/DX = 0.0 ! ! A44 A(11,17,16) 113.561 -DE/DX = 0.0 ! ! A45 A(11,17,20) 107.4569 -DE/DX = 0.0 ! ! A46 A(16,17,20) 109.0754 -DE/DX = 0.0 ! ! A47 A(16,17,21) 109.9465 -DE/DX = 0.0 ! ! A48 A(20,17,21) 106.4373 -DE/DX = 0.0 ! ! A49 L(11,17,21,16,-1) 223.5075 -DE/DX = 0.0 ! ! A50 L(11,17,21,16,-2) 123.8328 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.5308 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 179.0103 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.5327 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -179.0027 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0058 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 151.7368 -DE/DX = 0.0 ! ! D7 D(4,2,3,11) -101.5383 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -151.7279 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 0.0031 -DE/DX = 0.0 ! ! D10 D(8,2,3,11) 106.728 -DE/DX = 0.0 ! ! D11 D(10,2,3,5) 101.558 -DE/DX = 0.0 ! ! D12 D(10,2,3,6) -106.711 -DE/DX = 0.0 ! ! D13 D(10,2,3,11) 0.0139 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -0.3296 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 179.0834 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -153.9819 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 25.4311 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) 111.6731 -DE/DX = 0.0 ! ! D19 D(10,2,8,9) -68.9138 -DE/DX = 0.0 ! ! D20 D(3,2,10,12) 57.5131 -DE/DX = 0.0 ! ! D21 D(3,2,10,16) -63.4244 -DE/DX = 0.0 ! ! D22 D(3,2,10,23) 179.1707 -DE/DX = 0.0 ! ! D23 D(4,2,10,12) -174.7965 -DE/DX = 0.0 ! ! D24 D(4,2,10,16) 64.266 -DE/DX = 0.0 ! ! D25 D(4,2,10,23) -53.1389 -DE/DX = 0.0 ! ! D26 D(8,2,10,12) -54.0411 -DE/DX = 0.0 ! ! D27 D(8,2,10,16) -174.9786 -DE/DX = 0.0 ! ! D28 D(8,2,10,23) 67.6165 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 0.3243 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -179.0959 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 153.971 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -25.4492 -DE/DX = 0.0 ! ! D33 D(11,3,6,1) -111.683 -DE/DX = 0.0 ! ! D34 D(11,3,6,7) 68.8967 -DE/DX = 0.0 ! ! D35 D(2,3,11,13) -57.5385 -DE/DX = 0.0 ! ! D36 D(2,3,11,17) 63.399 -DE/DX = 0.0 ! ! D37 D(2,3,11,22) -179.1874 -DE/DX = 0.0 ! ! D38 D(5,3,11,13) 174.7776 -DE/DX = 0.0 ! ! D39 D(5,3,11,17) -64.2849 -DE/DX = 0.0 ! ! D40 D(5,3,11,22) 53.1287 -DE/DX = 0.0 ! ! D41 D(6,3,11,13) 54.0168 -DE/DX = 0.0 ! ! D42 D(6,3,11,17) 174.9543 -DE/DX = 0.0 ! ! D43 D(6,3,11,22) -67.6321 -DE/DX = 0.0 ! ! D44 D(2,10,12,13) -65.8779 -DE/DX = 0.0 ! ! D45 D(2,10,12,14) 104.4056 -DE/DX = 0.0 ! ! D46 D(16,10,12,13) 33.6805 -DE/DX = 0.0 ! ! D47 D(16,10,12,14) -156.0361 -DE/DX = 0.0 ! ! D48 D(23,10,12,13) -169.2261 -DE/DX = 0.0 ! ! D49 D(23,10,12,14) 1.0574 -DE/DX = 0.0 ! ! D50 D(2,10,16,17) 68.4406 -DE/DX = 0.0 ! ! D51 D(2,10,16,18) -55.3137 -DE/DX = 0.0 ! ! D52 D(2,10,16,19) -170.835 -DE/DX = 0.0 ! ! D53 D(12,10,16,17) -32.2128 -DE/DX = 0.0 ! ! D54 D(12,10,16,18) -155.9671 -DE/DX = 0.0 ! ! D55 D(12,10,16,19) 88.5116 -DE/DX = 0.0 ! ! D56 D(23,10,16,17) 169.8701 -DE/DX = 0.0 ! ! D57 D(23,10,16,18) 46.1158 -DE/DX = 0.0 ! ! D58 D(23,10,16,19) -69.4054 -DE/DX = 0.0 ! ! D59 D(3,11,13,12) 65.8844 -DE/DX = 0.0 ! ! D60 D(3,11,13,15) -104.3999 -DE/DX = 0.0 ! ! D61 D(17,11,13,12) -33.6769 -DE/DX = 0.0 ! ! D62 D(17,11,13,15) 156.0388 -DE/DX = 0.0 ! ! D63 D(22,11,13,12) 169.224 -DE/DX = 0.0 ! ! D64 D(22,11,13,15) -1.0603 -DE/DX = 0.0 ! ! D65 D(3,11,17,16) -68.4345 -DE/DX = 0.0 ! ! D66 D(3,11,17,20) 170.8428 -DE/DX = 0.0 ! ! D67 D(13,11,17,16) 32.2142 -DE/DX = 0.0 ! ! D68 D(13,11,17,20) -88.5086 -DE/DX = 0.0 ! ! D69 D(22,11,17,16) -169.8664 -DE/DX = 0.0 ! ! D70 D(22,11,17,20) 69.4109 -DE/DX = 0.0 ! ! D71 D(10,12,13,11) -0.0027 -DE/DX = 0.0 ! ! D72 D(10,12,13,15) 170.3223 -DE/DX = 0.0 ! ! D73 D(14,12,13,11) -170.3267 -DE/DX = 0.0 ! ! D74 D(14,12,13,15) -0.0017 -DE/DX = 0.0 ! ! D75 D(10,16,17,11) -0.0016 -DE/DX = 0.0 ! ! D76 D(10,16,17,20) 119.8057 -DE/DX = 0.0 ! ! D77 D(10,16,17,21) -123.8344 -DE/DX = 0.0 ! ! D78 D(18,16,17,11) 123.8271 -DE/DX = 0.0 ! ! D79 D(18,16,17,20) -116.3657 -DE/DX = 0.0 ! ! D80 D(18,16,17,21) -0.0057 -DE/DX = 0.0 ! ! D81 D(19,16,17,11) -119.8088 -DE/DX = 0.0 ! ! D82 D(19,16,17,20) -0.0015 -DE/DX = 0.0 ! ! D83 D(19,16,17,21) 116.3584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.356250 3.530739 -1.912833 2 6 0 -0.994213 1.740342 -0.418242 3 6 0 0.168971 2.534548 -0.412216 4 1 0 -1.043738 0.667901 -0.213536 5 1 0 1.184363 2.189128 -0.202068 6 6 0 -0.066250 3.658302 -1.360723 7 8 0 0.593356 4.610397 -1.745720 8 6 0 -1.948510 2.373029 -1.370511 9 8 0 -3.072571 2.107039 -1.764878 10 6 0 -2.034071 2.091136 1.444965 11 6 0 0.207950 3.621404 1.456779 12 6 0 -2.176253 3.468927 1.296398 13 6 0 -1.022190 4.256595 1.302451 14 1 0 -3.147111 3.907605 1.020021 15 1 0 -1.074970 5.321885 1.030857 16 6 0 -0.944033 1.544306 2.301998 17 6 0 0.313824 2.402886 2.308625 18 1 0 -0.691714 0.497942 1.983728 19 1 0 -1.344668 1.470244 3.351827 20 1 0 0.521147 2.743838 3.361678 21 1 0 1.198650 1.788217 1.993788 22 1 0 1.142124 4.182242 1.289446 23 1 0 -2.895466 1.426318 1.268274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360168 0.000000 3 C 2.360200 1.408473 0.000000 4 H 3.343817 1.092926 2.234840 0.000000 5 H 3.343853 2.234801 1.092931 2.697907 0.000000 6 C 1.408970 2.329797 1.489234 3.348734 2.250553 7 O 2.234849 3.538331 2.503494 4.535520 2.931671 8 C 1.408963 1.489226 2.329838 2.250481 3.348728 9 O 2.234854 2.503491 3.538369 2.931543 4.535483 10 C 3.715738 2.162383 2.915327 2.399372 3.616717 11 C 3.716077 2.915355 2.162387 3.616609 2.399285 12 C 3.312913 2.706513 3.048360 3.377609 3.895770 13 C 3.313082 3.048458 2.706361 3.895819 3.377406 14 H 3.456999 3.376477 3.864322 4.054815 4.817503 15 H 3.457258 3.864435 3.376254 4.817578 4.054486 16 C 4.677675 2.727756 3.096178 2.665697 3.349062 17 C 4.677810 3.096083 2.727873 3.348798 2.665916 18 H 4.982234 2.721126 3.260229 2.231766 3.340282 19 H 5.653532 3.795944 4.194266 3.666897 4.420742 20 H 5.653698 4.194176 3.796064 4.420468 3.667130 21 H 4.982528 3.260189 2.721416 3.340014 2.232200 22 H 4.113505 3.666471 2.560776 4.403129 2.489759 23 H 4.113054 2.560803 3.666469 2.489951 4.403271 6 7 8 9 10 6 C 0.000000 7 O 1.220569 0.000000 8 C 2.279238 3.407005 0.000000 9 O 3.407011 4.439165 1.220569 0.000000 10 C 3.768317 4.840508 2.830846 3.373697 0.000000 11 C 2.831054 3.373817 3.768598 4.840888 2.714502 12 C 3.398274 4.269446 2.892277 3.468363 1.393053 13 C 2.892106 3.467926 3.398620 4.270031 2.394457 14 H 3.901512 4.704714 3.083215 3.317116 2.172325 15 H 3.082966 3.316460 3.901973 4.705505 3.395453 16 C 4.319145 5.305516 3.896547 4.624589 1.490540 17 C 3.896748 4.624820 4.319154 5.305528 2.521053 18 H 4.643753 5.698463 4.043070 4.723317 2.151849 19 H 5.350708 6.292971 4.845630 5.437999 2.120591 20 H 4.845860 5.438269 5.350731 6.293004 3.260206 21 H 4.043506 4.723876 4.643827 5.698469 3.292940 22 H 2.959406 3.113952 4.461014 5.603483 3.805933 23 H 4.460699 5.603070 2.959083 3.113641 1.102363 11 12 13 14 15 11 C 0.000000 12 C 2.394451 0.000000 13 C 1.393029 1.397254 0.000000 14 H 3.395454 1.100631 2.171831 0.000000 15 H 2.172309 2.171817 1.100632 2.508800 0.000000 16 C 2.521071 2.496750 2.891663 3.475946 3.987862 17 C 1.490516 2.891631 2.496709 3.987825 3.475916 18 H 3.292885 3.391612 3.834166 4.310859 4.932066 19 H 3.260264 2.985139 3.473857 3.824506 4.504972 20 H 2.120579 3.473773 2.985086 4.504867 3.824479 21 H 2.151846 3.834202 3.391603 4.932106 4.310846 22 H 1.102370 3.394185 2.165630 4.306455 2.506224 23 H 3.805934 2.165712 3.394230 2.506339 4.306508 16 17 18 19 20 16 C 0.000000 17 C 1.522960 0.000000 18 H 1.122426 2.178412 0.000000 19 H 1.126115 2.169951 1.800949 0.000000 20 H 2.169920 1.126122 2.900660 2.259071 0.000000 21 H 2.178435 1.122434 2.288753 2.900663 1.800929 22 H 3.512267 2.211541 4.173615 4.218114 2.597838 23 H 2.211469 3.512201 2.496053 2.597710 4.217990 21 22 23 21 H 0.000000 22 H 2.496126 0.000000 23 H 4.173623 4.888527 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 2.154837 -0.000068 0.218573 2 6 0 0.277352 0.704284 -1.026148 3 6 0 0.277292 -0.704189 -1.026249 4 1 0 -0.142145 1.349107 -1.802494 5 1 0 -0.142207 -1.348799 -1.802778 6 6 0 1.466903 -1.139640 -0.243289 7 8 0 1.949331 -2.219634 0.057816 8 6 0 1.467015 1.139598 -0.243208 9 8 0 1.949613 2.219531 0.057843 10 6 0 -1.303230 1.357244 0.297221 11 6 0 -1.303654 -1.357258 0.296635 12 6 0 -0.845999 0.698293 1.436221 13 6 0 -0.846196 -0.698960 1.435892 14 1 0 -0.348851 1.253817 2.245928 15 1 0 -0.349172 -1.254983 2.245335 16 6 0 -2.401593 0.761822 -0.515663 17 6 0 -2.401822 -0.761138 -0.515958 18 1 0 -2.352307 1.144901 -1.569542 19 1 0 -3.376118 1.129966 -0.087988 20 1 0 -3.376469 -1.129105 -0.088389 21 1 0 -2.352755 -1.143851 -1.569989 22 1 0 -1.153644 -2.444270 0.191173 23 1 0 -1.153001 2.444257 0.192168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577912 0.8581124 0.6509624 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206896 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206880 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 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 6.265263 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678886 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265266 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083412 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150352 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 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847285 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140034 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909898 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 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900623 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909896 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861276 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken atomic charges: 1 1 O -0.258666 2 C -0.206896 3 C -0.206880 4 H 0.173266 5 H 0.173270 6 C 0.321116 7 O -0.265263 8 C 0.321114 9 O -0.265266 10 C -0.083443 11 C -0.083412 12 C -0.150352 13 C -0.150353 14 H 0.152715 15 H 0.152715 16 C -0.140034 17 C -0.140039 18 H 0.090102 19 H 0.099377 20 H 0.099377 21 H 0.090104 22 H 0.138724 23 H 0.138724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258666 2 C -0.033630 3 C -0.033610 6 C 0.321116 7 O -0.265263 8 C 0.321114 9 O -0.265266 10 C 0.055281 11 C 0.055311 12 C 0.002363 13 C 0.002362 16 C 0.049446 17 C 0.049442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8569 Y= 0.0001 Z= -1.9278 Tot= 6.1660 N-N= 4.686231942358D+02 E-N=-8.394497249341D+02 KE=-4.711709035563D+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||Endo_TS_1| |0,1|O,-1.3562499153,3.5307387715,-1.9128329214|C,-0.9942131156,1.7403 423161,-0.4182417472|C,0.1689708086,2.5345483984,-0.4122157519|H,-1.04 37378474,0.6679006529,-0.2135363454|H,1.1843633044,2.1891281967,-0.202 0676505|C,-0.0662504858,3.6583017208,-1.3607233595|O,0.5933556778,4.61 03971991,-1.7457196641|C,-1.9485103736,2.373028972,-1.3705111421|O,-3. 0725711914,2.1070388893,-1.7648781215|C,-2.0340711341,2.0911360146,1.4 449652773|C,0.2079503679,3.6214044647,1.4567786493|C,-2.1762528458,3.4 689269965,1.2963983402|C,-1.022190249,4.2565949529,1.3024512299|H,-3.1 471113221,3.9076048242,1.020021098|H,-1.0749697214,5.3218846934,1.0308 573196|C,-0.9440334223,1.5443060719,2.3019983385|C,0.3138236859,2.4028 859012,2.3086252666|H,-0.6917144039,0.4979415408,1.983728361|H,-1.3446 682357,1.4702441422,3.3518272682|H,0.5211465383,2.7438381894,3.3616782 168|H,1.1986501467,1.7882171329,1.9937880946|H,1.1421243413,4.18224171 78,1.2894463717|H,-2.8954660274,1.4263184007,1.2682741818||Version=EM6 4W-G09RevC.01|State=1-A|HF=-0.0515048|RMSD=9.126e-009|RMSF=6.847e-006| Dipole=0.738062,-1.0961863,2.0343628|PG=C01 [X(C10H10O3)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:58:24 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\Endo_TS.chk --------- Endo_TS_1 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.3562499153,3.5307387715,-1.9128329214 C,0,-0.9942131156,1.7403423161,-0.4182417472 C,0,0.1689708086,2.5345483984,-0.4122157519 H,0,-1.0437378474,0.6679006529,-0.2135363454 H,0,1.1843633044,2.1891281967,-0.2020676505 C,0,-0.0662504858,3.6583017208,-1.3607233595 O,0,0.5933556778,4.6103971991,-1.7457196641 C,0,-1.9485103736,2.373028972,-1.3705111421 O,0,-3.0725711914,2.1070388893,-1.7648781215 C,0,-2.0340711341,2.0911360146,1.4449652773 C,0,0.2079503679,3.6214044647,1.4567786493 C,0,-2.1762528458,3.4689269965,1.2963983402 C,0,-1.022190249,4.2565949529,1.3024512299 H,0,-3.1471113221,3.9076048242,1.020021098 H,0,-1.0749697214,5.3218846934,1.0308573196 C,0,-0.9440334223,1.5443060719,2.3019983385 C,0,0.3138236859,2.4028859012,2.3086252666 H,0,-0.6917144039,0.4979415408,1.983728361 H,0,-1.3446682357,1.4702441422,3.3518272682 H,0,0.5211465383,2.7438381894,3.3616782168 H,0,1.1986501467,1.7882171329,1.9937880946 H,0,1.1421243413,4.1822417178,1.2894463717 H,0,-2.8954660274,1.4263184007,1.2682741818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.409 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4085 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(2,10) 2.1624 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4892 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.1624 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.2206 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.2206 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3931 calculate D2E/DX2 analytically ! ! R13 R(10,16) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(10,23) 1.1024 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.393 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.4905 calculate D2E/DX2 analytically ! ! R17 R(11,22) 1.1024 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.3973 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.1006 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.523 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.1261 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 107.9642 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 126.152 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 107.0005 calculate D2E/DX2 analytically ! ! A4 A(3,2,10) 107.5763 calculate D2E/DX2 analytically ! ! A5 A(4,2,8) 120.5048 calculate D2E/DX2 analytically ! ! A6 A(4,2,10) 88.6252 calculate D2E/DX2 analytically ! ! A7 A(8,2,10) 100.0145 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 126.1475 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 106.9974 calculate D2E/DX2 analytically ! ! A10 A(2,3,11) 107.5778 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 120.5103 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 88.6198 calculate D2E/DX2 analytically ! ! A13 A(6,3,11) 100.0247 calculate D2E/DX2 analytically ! ! A14 A(1,6,3) 109.0182 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 116.2188 calculate D2E/DX2 analytically ! ! A16 A(3,6,7) 134.7608 calculate D2E/DX2 analytically ! ! A17 A(1,8,2) 109.0169 calculate D2E/DX2 analytically ! ! A18 A(1,8,9) 116.2196 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 134.7613 calculate D2E/DX2 analytically ! ! A20 A(2,10,12) 96.7557 calculate D2E/DX2 analytically ! ! A21 A(2,10,16) 94.8324 calculate D2E/DX2 analytically ! ! A22 A(2,10,23) 98.0377 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 119.9212 calculate D2E/DX2 analytically ! ! A24 A(12,10,23) 119.9754 calculate D2E/DX2 analytically ! ! A25 A(16,10,23) 116.2542 calculate D2E/DX2 analytically ! ! A26 A(3,11,13) 96.7485 calculate D2E/DX2 analytically ! ! A27 A(3,11,17) 94.8387 calculate D2E/DX2 analytically ! ! A28 A(3,11,22) 98.0356 calculate D2E/DX2 analytically ! ! A29 A(13,11,17) 119.9212 calculate D2E/DX2 analytically ! ! A30 A(13,11,22) 119.9693 calculate D2E/DX2 analytically ! ! A31 A(17,11,22) 116.2618 calculate D2E/DX2 analytically ! ! A32 A(10,12,13) 118.2154 calculate D2E/DX2 analytically ! ! A33 A(10,12,14) 120.7314 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 120.3293 calculate D2E/DX2 analytically ! ! A35 A(11,13,12) 118.2165 calculate D2E/DX2 analytically ! ! A36 A(11,13,15) 120.7318 calculate D2E/DX2 analytically ! ! A37 A(12,13,15) 120.3279 calculate D2E/DX2 analytically ! ! A38 A(10,16,17) 113.5584 calculate D2E/DX2 analytically ! ! A39 A(10,16,18) 110.0819 calculate D2E/DX2 analytically ! ! A40 A(10,16,19) 107.4567 calculate D2E/DX2 analytically ! ! A41 A(17,16,18) 109.9452 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 109.0782 calculate D2E/DX2 analytically ! ! A43 A(18,16,19) 106.44 calculate D2E/DX2 analytically ! ! A44 A(11,17,16) 113.561 calculate D2E/DX2 analytically ! ! A45 A(11,17,20) 107.4569 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 109.0754 calculate D2E/DX2 analytically ! ! A47 A(16,17,21) 109.9465 calculate D2E/DX2 analytically ! ! A48 A(20,17,21) 106.4373 calculate D2E/DX2 analytically ! ! A49 L(11,17,21,16,-1) 223.5075 calculate D2E/DX2 analytically ! ! A50 L(11,17,21,16,-2) 123.8328 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -0.5308 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,7) 179.0103 calculate D2E/DX2 analytically ! ! D3 D(6,1,8,2) 0.5327 calculate D2E/DX2 analytically ! ! D4 D(6,1,8,9) -179.0027 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) 0.0058 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 151.7368 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,11) -101.5383 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,5) -151.7279 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,6) 0.0031 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,11) 106.728 calculate D2E/DX2 analytically ! ! D11 D(10,2,3,5) 101.558 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,6) -106.711 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,11) 0.0139 calculate D2E/DX2 analytically ! ! D14 D(3,2,8,1) -0.3296 calculate D2E/DX2 analytically ! ! D15 D(3,2,8,9) 179.0834 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,1) -153.9819 calculate D2E/DX2 analytically ! ! D17 D(4,2,8,9) 25.4311 calculate D2E/DX2 analytically ! ! D18 D(10,2,8,1) 111.6731 calculate D2E/DX2 analytically ! ! D19 D(10,2,8,9) -68.9138 calculate D2E/DX2 analytically ! ! D20 D(3,2,10,12) 57.5131 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,16) -63.4244 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,23) 179.1707 calculate D2E/DX2 analytically ! ! D23 D(4,2,10,12) -174.7965 calculate D2E/DX2 analytically ! ! D24 D(4,2,10,16) 64.266 calculate D2E/DX2 analytically ! ! D25 D(4,2,10,23) -53.1389 calculate D2E/DX2 analytically ! ! D26 D(8,2,10,12) -54.0411 calculate D2E/DX2 analytically ! ! D27 D(8,2,10,16) -174.9786 calculate D2E/DX2 analytically ! ! D28 D(8,2,10,23) 67.6165 calculate D2E/DX2 analytically ! ! D29 D(2,3,6,1) 0.3243 calculate D2E/DX2 analytically ! ! D30 D(2,3,6,7) -179.0959 calculate D2E/DX2 analytically ! ! D31 D(5,3,6,1) 153.971 calculate D2E/DX2 analytically ! ! D32 D(5,3,6,7) -25.4492 calculate D2E/DX2 analytically ! ! D33 D(11,3,6,1) -111.683 calculate D2E/DX2 analytically ! ! D34 D(11,3,6,7) 68.8967 calculate D2E/DX2 analytically ! ! D35 D(2,3,11,13) -57.5385 calculate D2E/DX2 analytically ! ! D36 D(2,3,11,17) 63.399 calculate D2E/DX2 analytically ! ! D37 D(2,3,11,22) -179.1874 calculate D2E/DX2 analytically ! ! D38 D(5,3,11,13) 174.7776 calculate D2E/DX2 analytically ! ! D39 D(5,3,11,17) -64.2849 calculate D2E/DX2 analytically ! ! D40 D(5,3,11,22) 53.1287 calculate D2E/DX2 analytically ! ! D41 D(6,3,11,13) 54.0168 calculate D2E/DX2 analytically ! ! D42 D(6,3,11,17) 174.9543 calculate D2E/DX2 analytically ! ! D43 D(6,3,11,22) -67.6321 calculate D2E/DX2 analytically ! ! D44 D(2,10,12,13) -65.8779 calculate D2E/DX2 analytically ! ! D45 D(2,10,12,14) 104.4056 calculate D2E/DX2 analytically ! ! D46 D(16,10,12,13) 33.6805 calculate D2E/DX2 analytically ! ! D47 D(16,10,12,14) -156.0361 calculate D2E/DX2 analytically ! ! D48 D(23,10,12,13) -169.2261 calculate D2E/DX2 analytically ! ! D49 D(23,10,12,14) 1.0574 calculate D2E/DX2 analytically ! ! D50 D(2,10,16,17) 68.4406 calculate D2E/DX2 analytically ! ! D51 D(2,10,16,18) -55.3137 calculate D2E/DX2 analytically ! ! D52 D(2,10,16,19) -170.835 calculate D2E/DX2 analytically ! ! D53 D(12,10,16,17) -32.2128 calculate D2E/DX2 analytically ! ! D54 D(12,10,16,18) -155.9671 calculate D2E/DX2 analytically ! ! D55 D(12,10,16,19) 88.5116 calculate D2E/DX2 analytically ! ! D56 D(23,10,16,17) 169.8701 calculate D2E/DX2 analytically ! ! D57 D(23,10,16,18) 46.1158 calculate D2E/DX2 analytically ! ! D58 D(23,10,16,19) -69.4054 calculate D2E/DX2 analytically ! ! D59 D(3,11,13,12) 65.8844 calculate D2E/DX2 analytically ! ! D60 D(3,11,13,15) -104.3999 calculate D2E/DX2 analytically ! ! D61 D(17,11,13,12) -33.6769 calculate D2E/DX2 analytically ! ! D62 D(17,11,13,15) 156.0388 calculate D2E/DX2 analytically ! ! D63 D(22,11,13,12) 169.224 calculate D2E/DX2 analytically ! ! D64 D(22,11,13,15) -1.0603 calculate D2E/DX2 analytically ! ! D65 D(3,11,17,16) -68.4345 calculate D2E/DX2 analytically ! ! D66 D(3,11,17,20) 170.8428 calculate D2E/DX2 analytically ! ! D67 D(13,11,17,16) 32.2142 calculate D2E/DX2 analytically ! ! D68 D(13,11,17,20) -88.5086 calculate D2E/DX2 analytically ! ! D69 D(22,11,17,16) -169.8664 calculate D2E/DX2 analytically ! ! D70 D(22,11,17,20) 69.4109 calculate D2E/DX2 analytically ! ! D71 D(10,12,13,11) -0.0027 calculate D2E/DX2 analytically ! ! D72 D(10,12,13,15) 170.3223 calculate D2E/DX2 analytically ! ! D73 D(14,12,13,11) -170.3267 calculate D2E/DX2 analytically ! ! D74 D(14,12,13,15) -0.0017 calculate D2E/DX2 analytically ! ! D75 D(10,16,17,11) -0.0016 calculate D2E/DX2 analytically ! ! D76 D(10,16,17,20) 119.8057 calculate D2E/DX2 analytically ! ! D77 D(10,16,17,21) -123.8344 calculate D2E/DX2 analytically ! ! D78 D(18,16,17,11) 123.8271 calculate D2E/DX2 analytically ! ! D79 D(18,16,17,20) -116.3657 calculate D2E/DX2 analytically ! ! D80 D(18,16,17,21) -0.0057 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,11) -119.8088 calculate D2E/DX2 analytically ! ! D82 D(19,16,17,20) -0.0015 calculate D2E/DX2 analytically ! ! D83 D(19,16,17,21) 116.3584 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 -1.356250 3.530739 -1.912833 2 6 0 -0.994213 1.740342 -0.418242 3 6 0 0.168971 2.534548 -0.412216 4 1 0 -1.043738 0.667901 -0.213536 5 1 0 1.184363 2.189128 -0.202068 6 6 0 -0.066250 3.658302 -1.360723 7 8 0 0.593356 4.610397 -1.745720 8 6 0 -1.948510 2.373029 -1.370511 9 8 0 -3.072571 2.107039 -1.764878 10 6 0 -2.034071 2.091136 1.444965 11 6 0 0.207950 3.621404 1.456779 12 6 0 -2.176253 3.468927 1.296398 13 6 0 -1.022190 4.256595 1.302451 14 1 0 -3.147111 3.907605 1.020021 15 1 0 -1.074970 5.321885 1.030857 16 6 0 -0.944033 1.544306 2.301998 17 6 0 0.313824 2.402886 2.308625 18 1 0 -0.691714 0.497942 1.983728 19 1 0 -1.344668 1.470244 3.351827 20 1 0 0.521147 2.743838 3.361678 21 1 0 1.198650 1.788217 1.993788 22 1 0 1.142124 4.182242 1.289446 23 1 0 -2.895466 1.426318 1.268274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360168 0.000000 3 C 2.360200 1.408473 0.000000 4 H 3.343817 1.092926 2.234840 0.000000 5 H 3.343853 2.234801 1.092931 2.697907 0.000000 6 C 1.408970 2.329797 1.489234 3.348734 2.250553 7 O 2.234849 3.538331 2.503494 4.535520 2.931671 8 C 1.408963 1.489226 2.329838 2.250481 3.348728 9 O 2.234854 2.503491 3.538369 2.931543 4.535483 10 C 3.715738 2.162383 2.915327 2.399372 3.616717 11 C 3.716077 2.915355 2.162387 3.616609 2.399285 12 C 3.312913 2.706513 3.048360 3.377609 3.895770 13 C 3.313082 3.048458 2.706361 3.895819 3.377406 14 H 3.456999 3.376477 3.864322 4.054815 4.817503 15 H 3.457258 3.864435 3.376254 4.817578 4.054486 16 C 4.677675 2.727756 3.096178 2.665697 3.349062 17 C 4.677810 3.096083 2.727873 3.348798 2.665916 18 H 4.982234 2.721126 3.260229 2.231766 3.340282 19 H 5.653532 3.795944 4.194266 3.666897 4.420742 20 H 5.653698 4.194176 3.796064 4.420468 3.667130 21 H 4.982528 3.260189 2.721416 3.340014 2.232200 22 H 4.113505 3.666471 2.560776 4.403129 2.489759 23 H 4.113054 2.560803 3.666469 2.489951 4.403271 6 7 8 9 10 6 C 0.000000 7 O 1.220569 0.000000 8 C 2.279238 3.407005 0.000000 9 O 3.407011 4.439165 1.220569 0.000000 10 C 3.768317 4.840508 2.830846 3.373697 0.000000 11 C 2.831054 3.373817 3.768598 4.840888 2.714502 12 C 3.398274 4.269446 2.892277 3.468363 1.393053 13 C 2.892106 3.467926 3.398620 4.270031 2.394457 14 H 3.901512 4.704714 3.083215 3.317116 2.172325 15 H 3.082966 3.316460 3.901973 4.705505 3.395453 16 C 4.319145 5.305516 3.896547 4.624589 1.490540 17 C 3.896748 4.624820 4.319154 5.305528 2.521053 18 H 4.643753 5.698463 4.043070 4.723317 2.151849 19 H 5.350708 6.292971 4.845630 5.437999 2.120591 20 H 4.845860 5.438269 5.350731 6.293004 3.260206 21 H 4.043506 4.723876 4.643827 5.698469 3.292940 22 H 2.959406 3.113952 4.461014 5.603483 3.805933 23 H 4.460699 5.603070 2.959083 3.113641 1.102363 11 12 13 14 15 11 C 0.000000 12 C 2.394451 0.000000 13 C 1.393029 1.397254 0.000000 14 H 3.395454 1.100631 2.171831 0.000000 15 H 2.172309 2.171817 1.100632 2.508800 0.000000 16 C 2.521071 2.496750 2.891663 3.475946 3.987862 17 C 1.490516 2.891631 2.496709 3.987825 3.475916 18 H 3.292885 3.391612 3.834166 4.310859 4.932066 19 H 3.260264 2.985139 3.473857 3.824506 4.504972 20 H 2.120579 3.473773 2.985086 4.504867 3.824479 21 H 2.151846 3.834202 3.391603 4.932106 4.310846 22 H 1.102370 3.394185 2.165630 4.306455 2.506224 23 H 3.805934 2.165712 3.394230 2.506339 4.306508 16 17 18 19 20 16 C 0.000000 17 C 1.522960 0.000000 18 H 1.122426 2.178412 0.000000 19 H 1.126115 2.169951 1.800949 0.000000 20 H 2.169920 1.126122 2.900660 2.259071 0.000000 21 H 2.178435 1.122434 2.288753 2.900663 1.800929 22 H 3.512267 2.211541 4.173615 4.218114 2.597838 23 H 2.211469 3.512201 2.496053 2.597710 4.217990 21 22 23 21 H 0.000000 22 H 2.496126 0.000000 23 H 4.173623 4.888527 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 2.154837 -0.000068 0.218573 2 6 0 0.277352 0.704284 -1.026148 3 6 0 0.277292 -0.704189 -1.026249 4 1 0 -0.142145 1.349107 -1.802494 5 1 0 -0.142207 -1.348799 -1.802778 6 6 0 1.466903 -1.139640 -0.243289 7 8 0 1.949331 -2.219634 0.057816 8 6 0 1.467015 1.139598 -0.243208 9 8 0 1.949613 2.219531 0.057843 10 6 0 -1.303230 1.357244 0.297221 11 6 0 -1.303654 -1.357258 0.296635 12 6 0 -0.845999 0.698293 1.436221 13 6 0 -0.846196 -0.698960 1.435892 14 1 0 -0.348851 1.253817 2.245928 15 1 0 -0.349172 -1.254983 2.245335 16 6 0 -2.401593 0.761822 -0.515663 17 6 0 -2.401822 -0.761138 -0.515958 18 1 0 -2.352307 1.144901 -1.569542 19 1 0 -3.376118 1.129966 -0.087988 20 1 0 -3.376469 -1.129105 -0.088389 21 1 0 -2.352755 -1.143851 -1.569989 22 1 0 -1.153644 -2.444270 0.191173 23 1 0 -1.153001 2.444257 0.192168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577912 0.8581124 0.6509624 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 468.6231942358 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\Endo_TS.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) = -0.515047950893E-01 A.U. after 2 cycles Convg = 0.1833D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206896 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.206880 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.826734 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826730 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 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 6.265263 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.678886 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265266 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.083443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.083412 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150352 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 4.150353 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847285 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140034 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140039 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909898 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 0.900623 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900623 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909896 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861276 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken atomic charges: 1 1 O -0.258666 2 C -0.206896 3 C -0.206880 4 H 0.173266 5 H 0.173270 6 C 0.321116 7 O -0.265263 8 C 0.321114 9 O -0.265266 10 C -0.083443 11 C -0.083412 12 C -0.150352 13 C -0.150353 14 H 0.152715 15 H 0.152715 16 C -0.140034 17 C -0.140039 18 H 0.090102 19 H 0.099377 20 H 0.099377 21 H 0.090104 22 H 0.138724 23 H 0.138724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.258666 2 C -0.033630 3 C -0.033610 6 C 0.321116 7 O -0.265263 8 C 0.321114 9 O -0.265266 10 C 0.055281 11 C 0.055311 12 C 0.002363 13 C 0.002362 16 C 0.049446 17 C 0.049442 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.809744 2 C -0.150705 3 C -0.150647 4 H 0.116802 5 H 0.116794 6 C 1.114965 7 O -0.711005 8 C 1.115025 9 O -0.711044 10 C -0.066580 11 C -0.066521 12 C -0.188965 13 C -0.189012 14 H 0.147452 15 H 0.147452 16 C -0.041870 17 C -0.041911 18 H 0.036081 19 H 0.050496 20 H 0.050500 21 H 0.036088 22 H 0.098175 23 H 0.098174 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.809744 2 C -0.033903 3 C -0.033853 4 H 0.000000 5 H 0.000000 6 C 1.114965 7 O -0.711005 8 C 1.115025 9 O -0.711044 10 C 0.031595 11 C 0.031654 12 C -0.041513 13 C -0.041560 14 H 0.000000 15 H 0.000000 16 C 0.044707 17 C 0.044676 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= -5.8569 Y= 0.0001 Z= -1.9278 Tot= 6.1660 N-N= 4.686231942358D+02 E-N=-8.394497249195D+02 KE=-4.711709035510D+01 Exact polarizability: 98.586 0.006 121.594 -0.849 0.000 82.628 Approx polarizability: 66.323 0.007 116.029 -0.815 0.000 72.226 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 --- -806.3619 -1.8701 -1.4257 -0.5415 -0.0104 0.4321 Low frequencies --- 1.1389 62.4149 111.7337 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3619 62.4149 111.7337 Red. masses -- 6.7023 4.3325 6.8012 Frc consts -- 2.5676 0.0099 0.0500 IR Inten -- 71.5858 1.5333 3.4374 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 2 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 3 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 4 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 5 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.17 6 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 7 8 -0.01 0.00 0.00 0.03 0.05 0.19 -0.20 -0.01 0.15 8 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 9 8 -0.01 0.00 0.00 -0.03 0.05 -0.19 -0.20 0.01 0.15 10 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 11 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 12 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 13 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 14 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.38 0.00 -0.17 15 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 16 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 17 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 18 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.06 0.00 0.06 19 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 20 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 21 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.07 0.00 0.06 22 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 23 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 4 5 6 A A A Frequencies -- 113.6064 166.3958 188.0461 Red. masses -- 7.1841 15.5205 2.2251 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2326 0.9930 0.4175 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 2 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 3 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 4 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 5 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 6 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 7 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 8 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 9 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 10 6 0.11 0.07 -0.06 0.02 0.00 0.00 0.09 -0.05 -0.03 11 6 -0.11 0.07 0.06 0.02 0.00 -0.01 -0.09 -0.05 0.02 12 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 13 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 14 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 15 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 18 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 19 1 0.07 0.16 0.12 0.01 0.00 0.04 0.11 0.24 -0.37 20 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 21 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 22 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 23 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 7 8 9 A A A Frequencies -- 221.7670 241.4503 340.3345 Red. masses -- 4.0735 3.2220 3.0427 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6951 0.6165 0.4190 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 0.03 2 6 0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 -0.14 3 6 0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 4 1 0.04 -0.01 0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 5 1 0.04 0.01 0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 6 6 0.05 0.00 0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 7 8 0.10 0.02 0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 8 6 0.05 0.00 0.05 0.03 0.05 0.02 0.04 0.00 -0.06 9 8 0.10 -0.02 0.05 0.05 0.03 0.04 0.03 -0.02 0.04 10 6 -0.10 0.00 -0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 11 6 -0.10 0.00 -0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 12 6 0.09 0.00 -0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 13 6 0.09 0.00 -0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 14 1 0.24 0.00 -0.26 0.24 0.00 -0.17 -0.31 0.00 0.14 15 1 0.24 0.00 -0.26 -0.23 0.00 0.17 -0.31 0.00 0.14 16 6 -0.22 0.00 0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 17 6 -0.22 0.00 0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 18 1 -0.36 0.00 0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 19 1 -0.15 0.01 0.22 0.09 -0.13 0.35 0.03 0.00 0.33 20 1 -0.15 -0.01 0.21 -0.09 -0.13 -0.35 0.03 0.00 0.33 21 1 -0.36 0.00 0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 22 1 -0.14 0.00 -0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 23 1 -0.14 0.00 -0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 10 11 12 A A A Frequencies -- 392.2899 447.5161 492.3758 Red. masses -- 10.8457 7.7053 2.1132 Frc consts -- 0.9834 0.9092 0.3018 IR Inten -- 18.4982 0.2212 0.3114 Atom AN X Y Z X Y Z X Y Z 1 8 -0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 2 6 -0.17 0.02 -0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 3 6 -0.17 -0.02 -0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 4 1 -0.20 -0.01 -0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 5 1 -0.20 0.01 -0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 6 6 -0.14 -0.01 -0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 7 8 0.32 0.28 0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 8 6 -0.14 0.01 -0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 9 8 0.32 -0.28 0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 10 6 -0.03 0.01 0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 11 6 -0.03 -0.01 0.06 0.06 0.00 -0.07 0.09 0.03 -0.06 12 6 0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 13 6 0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 14 1 0.07 0.00 0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 15 1 0.07 0.00 0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 16 6 0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 17 6 0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 18 1 0.17 -0.01 -0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 19 1 -0.01 0.00 -0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 20 1 -0.01 0.00 -0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 21 1 0.17 0.01 -0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 22 1 -0.10 -0.02 0.12 0.02 -0.02 -0.02 0.13 0.03 -0.06 23 1 -0.10 0.02 0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 13 14 15 A A A Frequencies -- 549.6504 583.2011 600.5854 Red. masses -- 6.4143 5.5390 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8657 0.8276 0.7990 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 2 6 -0.19 -0.13 -0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 3 6 0.19 -0.13 0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 4 1 -0.32 -0.33 -0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 5 1 0.32 -0.33 0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 6 6 0.23 0.13 0.04 0.09 0.04 0.00 -0.07 0.00 0.08 7 8 -0.19 -0.09 -0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 8 6 -0.23 0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 9 8 0.19 -0.09 0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 10 6 -0.04 -0.02 -0.04 0.09 0.06 0.12 0.05 0.31 -0.02 11 6 0.04 -0.02 0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 12 6 -0.01 -0.06 -0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 13 6 0.01 -0.06 0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 14 1 0.05 -0.02 -0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 15 1 -0.05 -0.02 0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 16 6 -0.06 0.09 -0.06 0.18 -0.20 0.12 0.15 0.03 0.11 17 6 0.06 0.09 0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 18 1 -0.05 0.05 -0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 19 1 -0.08 0.10 -0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 20 1 0.08 0.10 0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 21 1 0.05 0.05 0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 22 1 -0.03 -0.02 -0.02 0.06 0.06 0.06 0.07 -0.30 0.00 23 1 0.03 -0.02 0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 16 17 18 A A A Frequencies -- 677.8487 698.3390 732.3188 Red. masses -- 7.2711 12.1315 5.8998 Frc consts -- 1.9684 3.4858 1.8642 IR Inten -- 6.6254 1.4001 5.9342 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 -0.02 0.00 2 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 -0.22 0.17 0.11 3 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 0.22 0.17 -0.11 4 1 0.31 0.09 -0.15 0.01 0.25 0.13 -0.41 0.19 0.20 5 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 0.41 0.19 -0.20 6 6 -0.26 0.04 0.36 0.06 0.39 -0.06 -0.09 -0.05 0.31 7 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 0.09 -0.10 -0.03 8 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 0.09 -0.05 -0.31 9 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 -0.09 -0.10 0.03 10 6 0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 0.01 -0.02 11 6 0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.02 12 6 0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 13 6 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 14 1 0.02 0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.01 15 1 0.02 -0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 16 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 17 6 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 18 1 -0.03 0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 -0.03 19 1 0.02 0.01 0.04 0.00 0.00 0.00 0.02 0.02 -0.01 20 1 0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 0.02 0.01 21 1 -0.03 -0.04 0.00 0.01 0.00 0.00 0.02 -0.03 0.03 22 1 0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 0.05 -0.12 23 1 0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 0.05 0.12 19 20 21 A A A Frequencies -- 773.3439 800.3284 801.8247 Red. masses -- 6.3598 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2977 0.9556 62.5345 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 -0.01 0.27 -0.24 0.01 0.02 -0.02 0.01 0.01 -0.03 3 6 0.01 0.27 0.24 0.01 -0.02 -0.02 0.01 -0.01 -0.03 4 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 0.07 0.01 -0.06 5 1 -0.19 0.26 0.34 0.23 0.03 -0.19 0.07 -0.01 -0.06 6 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 7 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 9 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 11 6 -0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 12 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 0.06 -0.01 -0.01 13 6 0.00 -0.03 0.02 0.01 0.01 -0.02 0.06 0.01 -0.01 14 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 -0.40 0.06 0.22 15 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 -0.40 -0.06 0.22 16 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 -0.02 17 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 -0.02 18 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 -0.12 0.08 0.01 19 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 0.03 -0.07 0.12 20 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 0.03 0.07 0.12 21 1 0.03 0.00 -0.01 0.35 0.26 -0.02 -0.12 -0.08 0.01 22 1 0.13 0.05 -0.12 -0.06 -0.05 0.03 -0.39 -0.08 0.27 23 1 -0.13 0.05 0.12 -0.06 0.05 0.03 -0.39 0.08 0.27 22 23 24 A A A Frequencies -- 879.6788 895.8288 974.0036 Red. masses -- 1.5251 1.1396 1.5955 Frc consts -- 0.6954 0.5388 0.8918 IR Inten -- 1.6598 15.7521 0.1915 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 -0.02 0.00 2 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 3 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 4 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 5 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 6 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 7 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 9 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 11 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 12 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 13 6 -0.01 -0.05 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 14 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 15 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 16 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 17 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 18 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 19 1 0.15 -0.02 0.20 0.01 -0.11 0.09 -0.12 0.03 -0.14 20 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 0.12 0.03 0.14 21 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 22 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 23 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 25 26 27 A A A Frequencies -- 980.7555 982.9041 995.1555 Red. masses -- 1.3121 1.4263 1.9000 Frc consts -- 0.7436 0.8119 1.1086 IR Inten -- 1.7846 6.1681 0.0641 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 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 3 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 4 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 5 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 6 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 7 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 11 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 12 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 13 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 14 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 15 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 16 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 17 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 18 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 19 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 20 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 21 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 22 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 23 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 0.26 0.06 -0.14 28 29 30 A A A Frequencies -- 1058.7475 1060.4011 1071.3661 Red. masses -- 2.1777 1.6520 1.9845 Frc consts -- 1.4383 1.0945 1.3421 IR Inten -- 1.7683 2.3238 7.1527 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 2 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 3 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 4 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 5 1 -0.05 -0.20 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 6 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 7 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 8 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 9 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 10 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 11 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 12 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 13 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 14 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 15 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 16 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 17 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 18 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 19 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.00 0.15 20 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.00 -0.15 21 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 22 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 23 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 31 32 33 A A A Frequencies -- 1094.0683 1099.5453 1099.7028 Red. masses -- 1.5995 2.3309 1.7800 Frc consts -- 1.1280 1.6604 1.2683 IR Inten -- 5.1864 7.7875 13.9652 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 0.02 0.16 0.00 0.10 0.00 -0.06 0.00 2 6 -0.11 0.03 -0.06 -0.12 -0.01 -0.10 -0.04 0.02 0.00 3 6 -0.11 -0.03 -0.06 -0.12 0.01 -0.10 0.04 0.02 -0.01 4 1 0.27 0.55 0.16 -0.43 -0.42 -0.28 0.01 -0.13 -0.14 5 1 0.27 -0.55 0.16 -0.42 0.43 -0.29 -0.02 -0.12 0.14 6 6 0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 7 8 0.02 -0.05 0.02 0.04 -0.06 0.02 0.00 0.02 0.00 8 6 0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.02 0.00 9 8 0.02 0.05 0.02 0.04 0.06 0.02 0.00 0.02 0.00 10 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 11 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 14 1 -0.02 0.03 -0.01 0.01 0.01 0.00 -0.14 0.34 -0.19 15 1 -0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.14 0.34 0.19 16 6 0.03 -0.03 0.02 0.01 -0.02 0.00 0.10 0.01 0.02 17 6 0.03 0.03 0.02 0.02 0.02 0.01 -0.10 0.01 -0.02 18 1 0.06 0.05 0.05 -0.01 -0.04 -0.01 0.08 0.25 0.10 19 1 -0.05 -0.19 -0.01 -0.01 -0.03 -0.04 0.23 0.18 0.22 20 1 -0.05 0.19 -0.01 0.00 0.02 -0.03 -0.23 0.18 -0.23 21 1 0.06 -0.05 0.05 0.00 0.03 0.00 -0.08 0.25 -0.10 22 1 0.03 0.03 -0.16 -0.03 0.00 -0.06 -0.05 -0.11 0.16 23 1 0.03 -0.03 -0.16 -0.04 0.00 -0.05 0.05 -0.11 -0.16 34 35 36 A A A Frequencies -- 1165.4654 1170.7373 1182.0167 Red. masses -- 1.2128 1.1503 1.2222 Frc consts -- 0.9706 0.9289 1.0061 IR Inten -- 1.6768 1.5638 0.7483 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 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 5 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 11 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 12 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 13 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 14 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 15 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 16 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 17 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 18 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 19 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 20 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 21 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 22 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 23 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 37 38 39 A A A Frequencies -- 1201.5407 1204.1017 1208.9032 Red. masses -- 1.4139 1.1507 3.0588 Frc consts -- 1.2027 0.9829 2.6338 IR Inten -- 1.1205 33.4353 233.6595 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 2 6 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 3 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 4 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 5 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 6 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 8 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 10 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 11 6 0.03 -0.08 -0.02 0.00 0.01 0.02 0.02 0.00 0.00 12 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 13 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 14 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 15 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 16 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 17 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 18 1 -0.02 0.08 0.01 0.06 0.21 0.06 0.02 0.13 0.04 19 1 -0.13 -0.11 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 20 1 -0.13 0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 21 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 22 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.19 0.00 0.31 23 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.19 0.00 -0.31 40 41 42 A A A Frequencies -- 1240.4286 1306.5454 1335.6773 Red. masses -- 1.1164 2.8468 1.3215 Frc consts -- 1.0121 2.8633 1.3891 IR Inten -- 2.6944 10.9568 0.0580 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.19 0.08 0.16 0.01 0.01 0.01 3 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 -0.01 0.01 -0.01 4 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 -0.03 -0.04 -0.01 5 1 0.03 0.00 -0.02 0.23 -0.56 0.17 0.03 -0.04 0.01 6 6 0.00 0.00 0.00 0.08 0.04 0.05 0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.08 0.04 -0.05 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 10 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 -0.02 -0.06 11 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 -0.02 0.06 12 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.06 -0.04 13 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.06 0.04 14 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 0.07 -0.39 0.22 15 1 -0.02 -0.04 -0.03 0.01 0.08 0.05 -0.07 -0.39 -0.22 16 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.00 17 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 -0.04 0.00 18 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 0.15 0.22 0.10 19 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 0.11 0.21 0.07 20 1 0.19 -0.35 0.16 0.04 -0.03 0.05 -0.11 0.21 -0.07 21 1 0.25 -0.39 0.14 0.02 -0.01 0.01 -0.15 0.22 -0.10 22 1 -0.17 0.01 -0.20 0.05 0.01 0.02 -0.21 -0.02 -0.30 23 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 0.21 -0.02 0.30 43 44 45 A A A Frequencies -- 1391.4354 1391.4774 1403.8616 Red. masses -- 1.1138 8.0111 1.4322 Frc consts -- 1.2706 9.1390 1.6630 IR Inten -- 2.7916 207.4472 10.5559 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.28 0.00 0.18 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.12 0.02 0.08 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 0.01 4 1 -0.03 -0.01 0.00 0.23 0.24 0.18 0.04 0.02 0.00 5 1 0.03 -0.02 0.00 0.22 -0.24 0.18 0.04 -0.02 0.00 6 6 0.00 0.00 0.00 -0.34 -0.22 -0.24 -0.02 -0.01 -0.01 7 8 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.34 0.22 -0.24 -0.02 0.01 -0.01 9 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.04 0.00 11 6 0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 0.04 0.00 12 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.02 13 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.02 -0.02 14 1 0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 -0.04 0.00 15 1 -0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.04 0.00 16 6 -0.03 0.05 -0.02 -0.02 -0.01 -0.01 0.08 0.08 0.05 17 6 0.03 0.05 0.02 -0.02 0.00 -0.01 0.08 -0.08 0.05 18 1 0.44 -0.24 -0.08 0.12 -0.04 -0.01 -0.48 0.12 0.03 19 1 0.07 -0.25 0.41 0.02 -0.06 0.11 -0.11 0.17 -0.42 20 1 -0.07 -0.25 -0.41 0.03 0.10 0.17 -0.11 -0.17 -0.42 21 1 -0.43 -0.24 0.08 0.19 0.08 -0.02 -0.48 -0.12 0.03 22 1 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.10 0.04 -0.10 23 1 -0.02 -0.01 -0.01 0.03 0.01 0.02 -0.10 -0.04 -0.10 46 47 48 A A A Frequencies -- 1408.2481 1441.4086 1480.0813 Red. masses -- 2.1044 2.3167 5.6594 Frc consts -- 2.4589 2.8360 7.3045 IR Inten -- 1.5132 3.1190 98.2285 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 4 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 5 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 -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 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 11 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 12 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 13 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.08 14 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 15 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 16 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 17 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 18 1 0.21 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 19 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 20 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 21 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 22 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 23 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 49 50 51 A A A Frequencies -- 1544.9531 1672.5103 1695.4170 Red. masses -- 4.5389 9.5413 8.4346 Frc consts -- 6.3830 15.7252 14.2846 IR Inten -- 2.8023 13.5461 18.2353 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 -0.06 0.00 -0.01 0.33 0.03 -0.02 0.00 0.00 3 6 -0.01 0.06 0.00 -0.01 -0.33 0.03 0.02 0.01 0.00 4 1 0.01 -0.01 0.04 -0.04 0.05 -0.21 0.05 -0.01 -0.04 5 1 0.01 0.01 0.04 -0.04 -0.05 -0.21 -0.05 -0.01 0.04 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.15 0.01 -0.23 0.12 -0.13 0.17 0.21 -0.13 0.34 11 6 -0.15 -0.01 -0.23 0.12 0.13 0.17 -0.21 -0.14 -0.34 12 6 0.05 0.24 0.11 -0.07 0.43 -0.17 -0.14 0.19 -0.31 13 6 0.05 -0.24 0.11 -0.07 -0.43 -0.17 0.14 0.19 0.31 14 1 0.13 -0.15 0.32 -0.02 0.02 0.06 -0.04 -0.30 0.00 15 1 0.13 0.15 0.32 -0.02 -0.02 0.06 0.04 -0.30 0.00 16 6 0.06 0.03 0.06 -0.03 0.01 -0.01 -0.07 -0.01 -0.06 17 6 0.06 -0.03 0.06 -0.03 -0.01 -0.01 0.07 -0.01 0.06 18 1 0.10 0.13 0.07 -0.10 -0.08 -0.03 -0.14 -0.05 -0.04 19 1 0.05 0.09 0.01 -0.07 -0.09 -0.06 -0.03 -0.01 -0.04 20 1 0.05 -0.09 0.01 -0.07 0.09 -0.06 0.03 -0.01 0.04 21 1 0.10 -0.13 0.07 -0.10 0.08 -0.03 0.14 -0.05 0.04 22 1 0.19 -0.05 0.34 0.04 0.10 0.12 0.11 -0.15 0.08 23 1 0.19 0.05 0.34 0.04 -0.10 0.12 -0.11 -0.15 -0.08 52 53 54 A A A Frequencies -- 2099.3454 2175.7763 2985.5469 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1665 35.9180 5.7042 IR Inten -- 616.8072 199.8014 0.5080 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 -0.06 0.01 -0.04 0.00 0.00 0.00 3 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 4 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 6 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 7 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 8 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 9 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 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 -0.04 0.00 0.05 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 -0.19 -0.20 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 -0.19 0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 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 -- 3008.0657 3078.3831 3079.2730 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2898 6.3355 2.0305 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 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 17 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 18 1 0.00 0.14 -0.36 -0.04 -0.19 0.54 -0.04 -0.19 0.55 19 1 0.51 -0.20 -0.21 0.33 -0.11 -0.16 0.37 -0.13 -0.18 20 1 0.51 0.20 -0.21 0.35 0.12 -0.17 -0.35 -0.12 0.17 21 1 0.00 -0.14 -0.36 -0.04 0.20 0.56 0.04 -0.18 -0.52 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 -- 3164.4606 3165.4290 3179.5135 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6625 10.5217 46.0270 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 -0.01 0.01 0.05 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.06 0.01 0.01 -0.05 -0.01 0.00 -0.01 0.00 12 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 13 6 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.03 0.04 14 1 0.07 0.08 0.11 0.09 0.10 0.14 0.31 0.35 0.51 15 1 -0.07 0.08 -0.12 0.08 -0.09 0.14 -0.31 0.35 -0.51 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 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.10 -0.69 -0.07 -0.09 0.65 0.07 -0.02 0.16 0.02 23 1 -0.09 -0.66 0.07 -0.10 -0.68 0.07 0.02 0.16 -0.02 61 62 63 A A A Frequencies -- 3189.8829 3220.1811 3226.9922 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8717 52.8161 86.2532 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 0.04 0.04 -0.02 -0.04 -0.04 4 1 0.01 -0.02 0.02 0.27 -0.41 0.50 0.27 -0.42 0.50 5 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.41 0.50 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.02 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 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 15 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 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 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 23 1 0.03 0.18 -0.02 0.00 -0.02 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 -- 1434.849582103.152452772.42011 X 0.99984 -0.00001 0.01763 Y 0.00001 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85811 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.9 (Joules/Mol) 116.08864 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.80 160.76 163.45 239.41 270.56 (Kelvin) 319.07 347.39 489.66 564.42 643.88 708.42 790.82 839.10 864.11 975.27 1004.75 1053.64 1112.67 1151.49 1153.65 1265.66 1288.90 1401.37 1411.09 1414.18 1431.81 1523.30 1525.68 1541.45 1574.12 1582.00 1582.23 1676.84 1684.43 1700.66 1728.75 1732.43 1739.34 1784.70 1879.83 1921.74 2001.96 2002.02 2019.84 2026.15 2073.86 2129.50 2222.84 2406.37 2439.32 3020.49 3130.45 4295.53 4327.93 4429.10 4430.38 4552.95 4554.34 4574.60 4589.52 4633.12 4642.92 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340106D-68 -68.468386 -157.654284 Total V=0 0.421773D+17 16.625079 38.280659 Vib (Bot) 0.351709D-82 -82.453816 -189.856927 Vib (Bot) 1 0.330760D+01 0.519513 1.196223 Vib (Bot) 2 0.183235D+01 0.263009 0.605601 Vib (Bot) 3 0.180142D+01 0.255614 0.588573 Vib (Bot) 4 0.121253D+01 0.083694 0.192713 Vib (Bot) 5 0.106507D+01 0.027377 0.063039 Vib (Bot) 6 0.891281D+00 -0.049985 -0.115095 Vib (Bot) 7 0.811558D+00 -0.090680 -0.208799 Vib (Bot) 8 0.545480D+00 -0.263221 -0.606089 Vib (Bot) 9 0.456898D+00 -0.340181 -0.783296 Vib (Bot) 10 0.383969D+00 -0.415703 -0.957192 Vib (Bot) 11 0.336048D+00 -0.473599 -1.090501 Vib (Bot) 12 0.285609D+00 -0.544228 -1.253131 Vib (Bot) 13 0.260448D+00 -0.584280 -1.345353 Vib (Bot) 14 0.248474D+00 -0.604719 -1.392417 Vib (V=0) 0.436163D+03 2.639649 6.078016 Vib (V=0) 1 0.384518D+01 0.584917 1.346820 Vib (V=0) 2 0.239935D+01 0.380093 0.875197 Vib (V=0) 3 0.236952D+01 0.374660 0.862687 Vib (V=0) 4 0.181158D+01 0.258057 0.594199 Vib (V=0) 5 0.167659D+01 0.224427 0.516763 Vib (V=0) 6 0.152195D+01 0.182401 0.419993 Vib (V=0) 7 0.145322D+01 0.162331 0.373781 Vib (V=0) 8 0.123997D+01 0.093410 0.215083 Vib (V=0) 9 0.117731D+01 0.070893 0.163236 Vib (V=0) 10 0.113042D+01 0.053241 0.122591 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106377D+01 0.026846 0.061816 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015114 13.850313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000005779 0.000000162 -0.000000764 2 6 -0.000019092 -0.000008348 -0.000000675 3 6 0.000007604 -0.000001521 -0.000007127 4 1 0.000004884 -0.000001904 0.000005127 5 1 -0.000000584 0.000002660 0.000002164 6 6 -0.000002914 0.000005350 0.000001055 7 8 -0.000003114 -0.000002782 -0.000001418 8 6 0.000005602 0.000003606 -0.000006039 9 8 0.000001882 0.000005097 0.000002771 10 6 0.000003053 -0.000005515 0.000011353 11 6 0.000017775 0.000003766 -0.000004811 12 6 0.000005443 -0.000002896 -0.000002419 13 6 -0.000033778 0.000006266 -0.000003044 14 1 0.000001630 0.000000912 -0.000000482 15 1 -0.000000952 0.000000202 0.000000065 16 6 -0.000003767 0.000005513 -0.000008212 17 6 0.000013941 -0.000006562 0.000011615 18 1 0.000000818 -0.000002726 0.000002158 19 1 -0.000000633 -0.000000967 -0.000000052 20 1 0.000002143 0.000003045 -0.000002420 21 1 -0.000004068 -0.000000252 -0.000002269 22 1 0.000002762 -0.000006049 0.000005825 23 1 -0.000004416 0.000002942 -0.000002402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033778 RMS 0.000006845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025844 RMS 0.000003247 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 --- -0.06698 0.00135 0.00426 0.00818 0.00891 Eigenvalues --- 0.01095 0.01174 0.01379 0.01840 0.01947 Eigenvalues --- 0.02353 0.02408 0.02514 0.03106 0.03289 Eigenvalues --- 0.03423 0.03532 0.03731 0.03829 0.03900 Eigenvalues --- 0.04394 0.04416 0.04943 0.04996 0.05348 Eigenvalues --- 0.05827 0.07159 0.07536 0.07906 0.08831 Eigenvalues --- 0.09723 0.10569 0.11074 0.11161 0.11831 Eigenvalues --- 0.13374 0.14513 0.16729 0.17065 0.25297 Eigenvalues --- 0.30947 0.31504 0.31737 0.32041 0.33624 Eigenvalues --- 0.34572 0.35180 0.35224 0.35505 0.36207 Eigenvalues --- 0.37229 0.37897 0.38926 0.39535 0.40238 Eigenvalues --- 0.40463 0.44238 0.49749 0.53955 0.60868 Eigenvalues --- 0.67285 1.17461 1.18354 Eigenvectors required to have negative eigenvalues: R9 R6 R3 D6 D8 1 0.57225 0.56857 -0.14514 0.13403 -0.13401 R18 R12 R15 D61 D62 1 0.12654 -0.12648 -0.12637 0.12006 0.11488 Angle between quadratic step and forces= 70.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014094 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R2 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R3 2.66163 0.00001 0.00000 0.00003 0.00003 2.66166 R4 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R5 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R6 4.08631 0.00000 0.00000 0.00001 0.00001 4.08632 R7 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R8 2.81424 0.00000 0.00000 -0.00001 -0.00001 2.81424 R9 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R10 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R11 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R12 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R13 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81670 R14 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R15 2.63244 0.00003 0.00000 0.00004 0.00004 2.63249 R16 2.81667 0.00001 0.00000 0.00003 0.00003 2.81670 R17 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R18 2.64043 -0.00001 0.00000 -0.00002 -0.00002 2.64040 R19 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R20 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R21 2.87798 0.00001 0.00000 0.00001 0.00001 2.87799 R22 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R23 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R25 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 A1 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A2 2.20177 0.00000 0.00000 -0.00006 -0.00006 2.20170 A3 1.86751 -0.00001 0.00000 -0.00004 -0.00004 1.86748 A4 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A5 2.10320 0.00001 0.00000 0.00008 0.00008 2.10329 A6 1.54680 0.00000 0.00000 -0.00009 -0.00009 1.54671 A7 1.74558 0.00000 0.00000 0.00013 0.00013 1.74572 A8 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A9 1.86746 0.00000 0.00000 0.00002 0.00002 1.86748 A10 1.87759 0.00000 0.00000 -0.00001 -0.00001 1.87757 A11 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A12 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A13 1.74576 0.00000 0.00000 -0.00004 -0.00004 1.74572 A14 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A16 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A17 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A18 2.02842 0.00000 0.00000 -0.00002 -0.00002 2.02839 A19 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A20 1.68871 0.00000 0.00000 -0.00010 -0.00010 1.68861 A21 1.65514 0.00000 0.00000 0.00006 0.00006 1.65520 A22 1.71108 0.00000 0.00000 0.00002 0.00002 1.71110 A23 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A24 2.09397 0.00000 0.00000 -0.00005 -0.00005 2.09392 A25 2.02902 0.00000 0.00000 0.00005 0.00005 2.02907 A26 1.68858 0.00000 0.00000 0.00003 0.00003 1.68861 A27 1.65525 0.00000 0.00000 -0.00005 -0.00005 1.65520 A28 1.71104 0.00000 0.00000 0.00005 0.00005 1.71110 A29 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A30 2.09386 0.00001 0.00000 0.00006 0.00006 2.09392 A31 2.02915 0.00000 0.00000 -0.00008 -0.00008 2.02907 A32 2.06325 0.00001 0.00000 0.00002 0.00002 2.06326 A33 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A34 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A35 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A36 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A37 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A38 1.98197 0.00000 0.00000 0.00003 0.00003 1.98199 A39 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A40 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A41 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A42 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A43 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A44 1.98201 0.00000 0.00000 -0.00002 -0.00002 1.98199 A45 1.87548 0.00000 0.00000 -0.00002 -0.00002 1.87546 A46 1.90372 0.00000 0.00000 0.00005 0.00005 1.90377 A47 1.91893 0.00000 0.00000 -0.00003 -0.00003 1.91890 A48 1.85768 0.00000 0.00000 0.00003 0.00003 1.85771 A49 3.90094 0.00000 0.00000 -0.00005 -0.00005 3.90089 A50 2.16129 0.00000 0.00000 -0.00004 -0.00004 2.16125 D1 -0.00926 0.00000 0.00000 0.00006 0.00006 -0.00921 D2 3.12432 0.00000 0.00000 0.00003 0.00003 3.12435 D3 0.00930 0.00000 0.00000 -0.00009 -0.00009 0.00921 D4 -3.12419 0.00000 0.00000 -0.00016 -0.00016 -3.12435 D5 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D6 2.64831 0.00000 0.00000 -0.00006 -0.00006 2.64825 D7 -1.77218 0.00000 0.00000 -0.00010 -0.00010 -1.77228 D8 -2.64815 0.00000 0.00000 -0.00010 -0.00010 -2.64825 D9 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D10 1.86275 0.00000 0.00000 -0.00010 -0.00010 1.86265 D11 1.77252 0.00000 0.00000 -0.00024 -0.00024 1.77228 D12 -1.86246 0.00000 0.00000 -0.00020 -0.00020 -1.86265 D13 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D14 -0.00575 0.00000 0.00000 0.00009 0.00009 -0.00566 D15 3.12560 0.00000 0.00000 0.00018 0.00018 3.12578 D16 -2.68749 0.00000 0.00000 0.00014 0.00014 -2.68735 D17 0.44386 0.00000 0.00000 0.00023 0.00023 0.44409 D18 1.94906 0.00000 0.00000 0.00015 0.00015 1.94921 D19 -1.20277 0.00000 0.00000 0.00024 0.00024 -1.20254 D20 1.00379 0.00000 0.00000 0.00023 0.00023 1.00402 D21 -1.10696 0.00000 0.00000 0.00023 0.00023 -1.10674 D22 3.12712 0.00000 0.00000 0.00016 0.00016 3.12728 D23 -3.05077 0.00000 0.00000 0.00013 0.00013 -3.05064 D24 1.12165 0.00000 0.00000 0.00013 0.00013 1.12178 D25 -0.92745 0.00000 0.00000 0.00006 0.00006 -0.92739 D26 -0.94319 0.00001 0.00000 0.00021 0.00021 -0.94299 D27 -3.05395 0.00001 0.00000 0.00021 0.00021 -3.05374 D28 1.18013 0.00000 0.00000 0.00014 0.00014 1.18027 D29 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D30 -3.12581 0.00000 0.00000 0.00004 0.00004 -3.12578 D31 2.68730 0.00000 0.00000 0.00005 0.00005 2.68735 D32 -0.44417 0.00000 0.00000 0.00009 0.00009 -0.44409 D33 -1.94924 0.00000 0.00000 0.00003 0.00003 -1.94921 D34 1.20247 0.00000 0.00000 0.00006 0.00006 1.20254 D35 -1.00424 0.00000 0.00000 0.00021 0.00021 -1.00402 D36 1.10652 0.00000 0.00000 0.00022 0.00022 1.10674 D37 -3.12741 0.00000 0.00000 0.00013 0.00013 -3.12728 D38 3.05044 0.00000 0.00000 0.00020 0.00020 3.05064 D39 -1.12198 0.00000 0.00000 0.00020 0.00020 -1.12178 D40 0.92727 0.00000 0.00000 0.00012 0.00012 0.92739 D41 0.94277 0.00000 0.00000 0.00021 0.00021 0.94299 D42 3.05353 0.00000 0.00000 0.00022 0.00022 3.05374 D43 -1.18040 0.00000 0.00000 0.00013 0.00013 -1.18027 D44 -1.14979 0.00000 0.00000 -0.00008 -0.00008 -1.14986 D45 1.82222 0.00000 0.00000 -0.00006 -0.00006 1.82216 D46 0.58783 0.00000 0.00000 -0.00006 -0.00006 0.58778 D47 -2.72334 0.00000 0.00000 -0.00004 -0.00004 -2.72339 D48 -2.95355 0.00000 0.00000 -0.00002 -0.00002 -2.95357 D49 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D50 1.19451 0.00000 0.00000 -0.00006 -0.00006 1.19446 D51 -0.96541 0.00000 0.00000 -0.00008 -0.00008 -0.96548 D52 -2.98163 0.00000 0.00000 -0.00005 -0.00005 -2.98168 D53 -0.56222 0.00000 0.00000 0.00002 0.00002 -0.56220 D54 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D55 1.54482 0.00000 0.00000 0.00002 0.00002 1.54484 D56 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D57 0.80487 0.00000 0.00000 -0.00002 -0.00002 0.80486 D58 -1.21135 0.00000 0.00000 0.00001 0.00001 -1.21134 D59 1.14990 0.00000 0.00000 -0.00004 -0.00004 1.14986 D60 -1.82212 0.00000 0.00000 -0.00004 -0.00004 -1.82216 D61 -0.58777 0.00000 0.00000 0.00000 0.00000 -0.58778 D62 2.72339 0.00000 0.00000 -0.00001 -0.00001 2.72339 D63 2.95352 0.00000 0.00000 0.00006 0.00006 2.95357 D64 -0.01851 0.00000 0.00000 0.00006 0.00006 -0.01845 D65 -1.19441 0.00000 0.00000 -0.00005 -0.00005 -1.19446 D66 2.98177 0.00000 0.00000 -0.00009 -0.00009 2.98168 D67 0.56224 0.00000 0.00000 -0.00004 -0.00004 0.56220 D68 -1.54477 0.00000 0.00000 -0.00008 -0.00008 -1.54484 D69 -2.96473 0.00000 0.00000 -0.00007 -0.00007 -2.96480 D70 1.21145 0.00000 0.00000 -0.00011 -0.00011 1.21134 D71 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D72 2.97268 0.00000 0.00000 0.00005 0.00005 2.97273 D73 -2.97276 0.00000 0.00000 0.00003 0.00003 -2.97273 D74 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D75 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D76 2.09100 0.00000 0.00000 0.00003 0.00003 2.09103 D77 -2.16132 0.00000 0.00000 0.00007 0.00007 -2.16125 D78 2.16119 0.00000 0.00000 0.00006 0.00006 2.16125 D79 -2.03096 0.00000 0.00000 0.00006 0.00006 -2.03091 D80 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D81 -2.09106 0.00000 0.00000 0.00003 0.00003 -2.09103 D82 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D83 2.03084 0.00000 0.00000 0.00007 0.00007 2.03091 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000827 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-7.393837D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.409 -DE/DX = 0.0 ! ! R2 R(1,8) 1.409 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4085 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4892 -DE/DX = 0.0 ! ! R6 R(2,10) 2.1624 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4892 -DE/DX = 0.0 ! ! R9 R(3,11) 2.1624 -DE/DX = 0.0 ! ! R10 R(6,7) 1.2206 -DE/DX = 0.0 ! ! R11 R(8,9) 1.2206 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3931 -DE/DX = 0.0 ! ! R13 R(10,16) 1.4905 -DE/DX = 0.0 ! ! R14 R(10,23) 1.1024 -DE/DX = 0.0 ! ! R15 R(11,13) 1.393 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4905 -DE/DX = 0.0 ! ! R17 R(11,22) 1.1024 -DE/DX = 0.0 ! ! R18 R(12,13) 1.3973 -DE/DX = 0.0 ! ! R19 R(12,14) 1.1006 -DE/DX = 0.0 ! ! R20 R(13,15) 1.1006 -DE/DX = 0.0 ! ! R21 R(16,17) 1.523 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1224 -DE/DX = 0.0 ! ! R23 R(16,19) 1.1261 -DE/DX = 0.0 ! ! R24 R(17,20) 1.1261 -DE/DX = 0.0 ! ! R25 R(17,21) 1.1224 -DE/DX = 0.0 ! ! A1 A(6,1,8) 107.9642 -DE/DX = 0.0 ! ! A2 A(3,2,4) 126.152 -DE/DX = 0.0 ! ! A3 A(3,2,8) 107.0005 -DE/DX = 0.0 ! ! A4 A(3,2,10) 107.5763 -DE/DX = 0.0 ! ! A5 A(4,2,8) 120.5048 -DE/DX = 0.0 ! ! A6 A(4,2,10) 88.6252 -DE/DX = 0.0 ! ! A7 A(8,2,10) 100.0145 -DE/DX = 0.0 ! ! A8 A(2,3,5) 126.1475 -DE/DX = 0.0 ! ! A9 A(2,3,6) 106.9974 -DE/DX = 0.0 ! ! A10 A(2,3,11) 107.5778 -DE/DX = 0.0 ! ! A11 A(5,3,6) 120.5103 -DE/DX = 0.0 ! ! A12 A(5,3,11) 88.6198 -DE/DX = 0.0 ! ! A13 A(6,3,11) 100.0247 -DE/DX = 0.0 ! ! A14 A(1,6,3) 109.0182 -DE/DX = 0.0 ! ! A15 A(1,6,7) 116.2188 -DE/DX = 0.0 ! ! A16 A(3,6,7) 134.7608 -DE/DX = 0.0 ! ! A17 A(1,8,2) 109.0169 -DE/DX = 0.0 ! ! A18 A(1,8,9) 116.2196 -DE/DX = 0.0 ! ! A19 A(2,8,9) 134.7613 -DE/DX = 0.0 ! ! A20 A(2,10,12) 96.7557 -DE/DX = 0.0 ! ! A21 A(2,10,16) 94.8324 -DE/DX = 0.0 ! ! A22 A(2,10,23) 98.0377 -DE/DX = 0.0 ! ! A23 A(12,10,16) 119.9212 -DE/DX = 0.0 ! ! A24 A(12,10,23) 119.9754 -DE/DX = 0.0 ! ! A25 A(16,10,23) 116.2542 -DE/DX = 0.0 ! ! A26 A(3,11,13) 96.7485 -DE/DX = 0.0 ! ! A27 A(3,11,17) 94.8387 -DE/DX = 0.0 ! ! A28 A(3,11,22) 98.0356 -DE/DX = 0.0 ! ! A29 A(13,11,17) 119.9212 -DE/DX = 0.0 ! ! A30 A(13,11,22) 119.9693 -DE/DX = 0.0 ! ! A31 A(17,11,22) 116.2618 -DE/DX = 0.0 ! ! A32 A(10,12,13) 118.2154 -DE/DX = 0.0 ! ! A33 A(10,12,14) 120.7314 -DE/DX = 0.0 ! ! A34 A(13,12,14) 120.3293 -DE/DX = 0.0 ! ! A35 A(11,13,12) 118.2165 -DE/DX = 0.0 ! ! A36 A(11,13,15) 120.7318 -DE/DX = 0.0 ! ! A37 A(12,13,15) 120.3279 -DE/DX = 0.0 ! ! A38 A(10,16,17) 113.5584 -DE/DX = 0.0 ! ! A39 A(10,16,18) 110.0819 -DE/DX = 0.0 ! ! A40 A(10,16,19) 107.4567 -DE/DX = 0.0 ! ! A41 A(17,16,18) 109.9452 -DE/DX = 0.0 ! ! A42 A(17,16,19) 109.0782 -DE/DX = 0.0 ! ! A43 A(18,16,19) 106.44 -DE/DX = 0.0 ! ! A44 A(11,17,16) 113.561 -DE/DX = 0.0 ! ! A45 A(11,17,20) 107.4569 -DE/DX = 0.0 ! ! A46 A(16,17,20) 109.0754 -DE/DX = 0.0 ! ! A47 A(16,17,21) 109.9465 -DE/DX = 0.0 ! ! A48 A(20,17,21) 106.4373 -DE/DX = 0.0 ! ! A49 L(11,17,21,16,-1) 223.5075 -DE/DX = 0.0 ! ! A50 L(11,17,21,16,-2) 123.8328 -DE/DX = 0.0 ! ! D1 D(8,1,6,3) -0.5308 -DE/DX = 0.0 ! ! D2 D(8,1,6,7) 179.0103 -DE/DX = 0.0 ! ! D3 D(6,1,8,2) 0.5327 -DE/DX = 0.0 ! ! D4 D(6,1,8,9) -179.0027 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0058 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 151.7368 -DE/DX = 0.0 ! ! D7 D(4,2,3,11) -101.5383 -DE/DX = 0.0 ! ! D8 D(8,2,3,5) -151.7279 -DE/DX = 0.0 ! ! D9 D(8,2,3,6) 0.0031 -DE/DX = 0.0 ! ! D10 D(8,2,3,11) 106.728 -DE/DX = 0.0 ! ! D11 D(10,2,3,5) 101.558 -DE/DX = 0.0 ! ! D12 D(10,2,3,6) -106.711 -DE/DX = 0.0 ! ! D13 D(10,2,3,11) 0.0139 -DE/DX = 0.0 ! ! D14 D(3,2,8,1) -0.3296 -DE/DX = 0.0 ! ! D15 D(3,2,8,9) 179.0834 -DE/DX = 0.0 ! ! D16 D(4,2,8,1) -153.9819 -DE/DX = 0.0 ! ! D17 D(4,2,8,9) 25.4311 -DE/DX = 0.0 ! ! D18 D(10,2,8,1) 111.6731 -DE/DX = 0.0 ! ! D19 D(10,2,8,9) -68.9138 -DE/DX = 0.0 ! ! D20 D(3,2,10,12) 57.5131 -DE/DX = 0.0 ! ! D21 D(3,2,10,16) -63.4244 -DE/DX = 0.0 ! ! D22 D(3,2,10,23) 179.1707 -DE/DX = 0.0 ! ! D23 D(4,2,10,12) -174.7965 -DE/DX = 0.0 ! ! D24 D(4,2,10,16) 64.266 -DE/DX = 0.0 ! ! D25 D(4,2,10,23) -53.1389 -DE/DX = 0.0 ! ! D26 D(8,2,10,12) -54.0411 -DE/DX = 0.0 ! ! D27 D(8,2,10,16) -174.9786 -DE/DX = 0.0 ! ! D28 D(8,2,10,23) 67.6165 -DE/DX = 0.0 ! ! D29 D(2,3,6,1) 0.3243 -DE/DX = 0.0 ! ! D30 D(2,3,6,7) -179.0959 -DE/DX = 0.0 ! ! D31 D(5,3,6,1) 153.971 -DE/DX = 0.0 ! ! D32 D(5,3,6,7) -25.4492 -DE/DX = 0.0 ! ! D33 D(11,3,6,1) -111.683 -DE/DX = 0.0 ! ! D34 D(11,3,6,7) 68.8967 -DE/DX = 0.0 ! ! D35 D(2,3,11,13) -57.5385 -DE/DX = 0.0 ! ! D36 D(2,3,11,17) 63.399 -DE/DX = 0.0 ! ! D37 D(2,3,11,22) -179.1874 -DE/DX = 0.0 ! ! D38 D(5,3,11,13) 174.7776 -DE/DX = 0.0 ! ! D39 D(5,3,11,17) -64.2849 -DE/DX = 0.0 ! ! D40 D(5,3,11,22) 53.1287 -DE/DX = 0.0 ! ! D41 D(6,3,11,13) 54.0168 -DE/DX = 0.0 ! ! D42 D(6,3,11,17) 174.9543 -DE/DX = 0.0 ! ! D43 D(6,3,11,22) -67.6321 -DE/DX = 0.0 ! ! D44 D(2,10,12,13) -65.8779 -DE/DX = 0.0 ! ! D45 D(2,10,12,14) 104.4056 -DE/DX = 0.0 ! ! D46 D(16,10,12,13) 33.6805 -DE/DX = 0.0 ! ! D47 D(16,10,12,14) -156.0361 -DE/DX = 0.0 ! ! D48 D(23,10,12,13) -169.2261 -DE/DX = 0.0 ! ! D49 D(23,10,12,14) 1.0574 -DE/DX = 0.0 ! ! D50 D(2,10,16,17) 68.4406 -DE/DX = 0.0 ! ! D51 D(2,10,16,18) -55.3137 -DE/DX = 0.0 ! ! D52 D(2,10,16,19) -170.835 -DE/DX = 0.0 ! ! D53 D(12,10,16,17) -32.2128 -DE/DX = 0.0 ! ! D54 D(12,10,16,18) -155.9671 -DE/DX = 0.0 ! ! D55 D(12,10,16,19) 88.5116 -DE/DX = 0.0 ! ! D56 D(23,10,16,17) 169.8701 -DE/DX = 0.0 ! ! D57 D(23,10,16,18) 46.1158 -DE/DX = 0.0 ! ! D58 D(23,10,16,19) -69.4054 -DE/DX = 0.0 ! ! D59 D(3,11,13,12) 65.8844 -DE/DX = 0.0 ! ! D60 D(3,11,13,15) -104.3999 -DE/DX = 0.0 ! ! D61 D(17,11,13,12) -33.6769 -DE/DX = 0.0 ! ! D62 D(17,11,13,15) 156.0388 -DE/DX = 0.0 ! ! D63 D(22,11,13,12) 169.224 -DE/DX = 0.0 ! ! D64 D(22,11,13,15) -1.0603 -DE/DX = 0.0 ! ! D65 D(3,11,17,16) -68.4345 -DE/DX = 0.0 ! ! D66 D(3,11,17,20) 170.8428 -DE/DX = 0.0 ! ! D67 D(13,11,17,16) 32.2142 -DE/DX = 0.0 ! ! D68 D(13,11,17,20) -88.5086 -DE/DX = 0.0 ! ! D69 D(22,11,17,16) -169.8664 -DE/DX = 0.0 ! ! D70 D(22,11,17,20) 69.4109 -DE/DX = 0.0 ! ! D71 D(10,12,13,11) -0.0027 -DE/DX = 0.0 ! ! D72 D(10,12,13,15) 170.3223 -DE/DX = 0.0 ! ! D73 D(14,12,13,11) -170.3267 -DE/DX = 0.0 ! ! D74 D(14,12,13,15) -0.0017 -DE/DX = 0.0 ! ! D75 D(10,16,17,11) -0.0016 -DE/DX = 0.0 ! ! D76 D(10,16,17,20) 119.8057 -DE/DX = 0.0 ! ! D77 D(10,16,17,21) -123.8344 -DE/DX = 0.0 ! ! D78 D(18,16,17,11) 123.8271 -DE/DX = 0.0 ! ! D79 D(18,16,17,20) -116.3657 -DE/DX = 0.0 ! ! D80 D(18,16,17,21) -0.0057 -DE/DX = 0.0 ! ! D81 D(19,16,17,11) -119.8088 -DE/DX = 0.0 ! ! D82 D(19,16,17,20) -0.0015 -DE/DX = 0.0 ! ! D83 D(19,16,17,21) 116.3584 -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||Endo_TS_1||0,1 |O,-1.3562499153,3.5307387715,-1.9128329214|C,-0.9942131156,1.74034231 61,-0.4182417472|C,0.1689708086,2.5345483984,-0.4122157519|H,-1.043737 8474,0.6679006529,-0.2135363454|H,1.1843633044,2.1891281967,-0.2020676 505|C,-0.0662504858,3.6583017208,-1.3607233595|O,0.5933556778,4.610397 1991,-1.7457196641|C,-1.9485103736,2.373028972,-1.3705111421|O,-3.0725 711914,2.1070388893,-1.7648781215|C,-2.0340711341,2.0911360146,1.44496 52773|C,0.2079503679,3.6214044647,1.4567786493|C,-2.1762528458,3.46892 69965,1.2963983402|C,-1.022190249,4.2565949529,1.3024512299|H,-3.14711 13221,3.9076048242,1.020021098|H,-1.0749697214,5.3218846934,1.03085731 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:58:27 2013.