Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74654/Gau-16137.inp -scrdir=/home/scan-user-1/run/74654/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16139. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4030150.cx1b/rwf ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=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=1,10=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=1,11=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; ------------------------------------------------------------- cyclohexa-1,3-diene with maleic anhydride exo TS optimisation ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.99416 -0.67185 1.4576 C 1.07389 -1.28964 0.09021 C 1.07395 1.28972 0.08996 C 0.99416 0.6721 1.45748 C -0.68966 -0.68453 -1.15429 C -0.68972 0.8641 -1.15435 H 1.06483 2.40713 0.12856 H 1.06471 -2.40704 0.129 C 2.35399 0.76307 -0.57813 H 2.41621 1.15318 -1.62538 H 3.24199 1.15127 -0.01822 C 2.35412 -0.76327 -0.57758 H 2.41715 -1.15416 -1.62445 H 3.24176 -1.1509 -0.01666 H 0.94809 -1.31522 2.3408 H 0.94805 1.3156 2.3406 C -0.58539 1.42384 -2.58523 C -0.58504 -1.24438 -2.58511 O -0.51689 0.14369 -3.52137 H -1.4656 1.34153 -0.59313 H -1.46434 -1.16483 -0.59387 O -0.55654 2.79694 -2.98358 O -0.55382 -2.60964 -3.00935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.344 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.2417 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.5369 calculate D2E/DX2 analytically ! ! R7 R(2,21) 2.6318 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5026 calculate D2E/DX2 analytically ! ! R9 R(3,6) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1181 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.537 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.6303 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0937 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5486 calculate D2E/DX2 analytically ! ! R15 R(5,8) 2.7734 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.54 calculate D2E/DX2 analytically ! ! R17 R(5,21) 1.07 calculate D2E/DX2 analytically ! ! R18 R(6,7) 2.6656 calculate D2E/DX2 analytically ! ! R19 R(6,17) 1.54 calculate D2E/DX2 analytically ! ! R20 R(6,20) 1.07 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.1193 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.5263 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.1192 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.1193 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.5874 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.43 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.6757 calculate D2E/DX2 analytically ! ! R29 R(18,23) 1.43 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2716 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 119.6878 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 126.0397 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 110.6395 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 112.2642 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 107.3857 calculate D2E/DX2 analytically ! ! A7 A(1,2,21) 99.5477 calculate D2E/DX2 analytically ! ! A8 A(5,2,12) 108.7635 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 111.3577 calculate D2E/DX2 analytically ! ! A10 A(8,2,21) 92.7792 calculate D2E/DX2 analytically ! ! A11 A(12,2,21) 132.3936 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 113.1193 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 112.2666 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 107.3967 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 101.1377 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 110.8248 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 111.3613 calculate D2E/DX2 analytically ! ! A18 A(7,3,20) 88.9344 calculate D2E/DX2 analytically ! ! A19 A(9,3,20) 134.2638 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 114.2745 calculate D2E/DX2 analytically ! ! A21 A(1,4,16) 126.0367 calculate D2E/DX2 analytically ! ! A22 A(3,4,16) 119.6879 calculate D2E/DX2 analytically ! ! A23 A(2,5,6) 105.6635 calculate D2E/DX2 analytically ! ! A24 A(2,5,18) 111.3601 calculate D2E/DX2 analytically ! ! A25 A(6,5,8) 128.3984 calculate D2E/DX2 analytically ! ! A26 A(6,5,18) 111.3157 calculate D2E/DX2 analytically ! ! A27 A(6,5,21) 116.6716 calculate D2E/DX2 analytically ! ! A28 A(8,5,18) 99.2735 calculate D2E/DX2 analytically ! ! A29 A(8,5,21) 86.3786 calculate D2E/DX2 analytically ! ! A30 A(18,5,21) 111.8775 calculate D2E/DX2 analytically ! ! A31 A(3,6,5) 101.152 calculate D2E/DX2 analytically ! ! A32 A(3,6,17) 113.6342 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 125.3685 calculate D2E/DX2 analytically ! ! A34 A(5,6,17) 111.3155 calculate D2E/DX2 analytically ! ! A35 A(5,6,20) 116.5 calculate D2E/DX2 analytically ! ! A36 A(7,6,17) 101.0808 calculate D2E/DX2 analytically ! ! A37 A(7,6,20) 88.0837 calculate D2E/DX2 analytically ! ! A38 A(17,6,20) 111.9804 calculate D2E/DX2 analytically ! ! A39 A(3,9,10) 109.4861 calculate D2E/DX2 analytically ! ! A40 A(3,9,11) 108.9327 calculate D2E/DX2 analytically ! ! A41 A(3,9,12) 110.034 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 107.6421 calculate D2E/DX2 analytically ! ! A43 A(10,9,12) 110.4184 calculate D2E/DX2 analytically ! ! A44 A(11,9,12) 110.2789 calculate D2E/DX2 analytically ! ! A45 A(2,12,9) 110.0338 calculate D2E/DX2 analytically ! ! A46 A(2,12,13) 109.4942 calculate D2E/DX2 analytically ! ! A47 A(2,12,14) 108.92 calculate D2E/DX2 analytically ! ! A48 A(9,12,13) 110.4203 calculate D2E/DX2 analytically ! ! A49 A(9,12,14) 110.2779 calculate D2E/DX2 analytically ! ! A50 A(13,12,14) 107.6458 calculate D2E/DX2 analytically ! ! A51 A(6,17,19) 104.9365 calculate D2E/DX2 analytically ! ! A52 A(6,17,22) 127.5318 calculate D2E/DX2 analytically ! ! A53 A(19,17,22) 127.5318 calculate D2E/DX2 analytically ! ! A54 A(5,18,19) 102.7524 calculate D2E/DX2 analytically ! ! A55 A(5,18,23) 128.6238 calculate D2E/DX2 analytically ! ! A56 A(19,18,23) 128.6238 calculate D2E/DX2 analytically ! ! A57 A(17,19,18) 109.68 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -60.9002 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -179.6165 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 57.6621 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,21) -82.6096 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,5) 119.4257 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) 0.7094 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,12) -122.0119 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,21) 97.7163 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.003 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,16) -179.6512 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,3) 179.6468 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,16) -0.0013 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 55.8148 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,18) 176.8145 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,6) -61.9069 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,18) 59.0928 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,9) -55.0833 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -176.6199 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,14) 65.9108 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,9) 64.6829 calculate D2E/DX2 analytically ! ! D21 D(5,2,12,13) -56.8537 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,14) -174.323 calculate D2E/DX2 analytically ! ! D23 D(8,2,12,9) -178.3632 calculate D2E/DX2 analytically ! ! D24 D(8,2,12,13) 60.1001 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,14) -57.3691 calculate D2E/DX2 analytically ! ! D26 D(21,2,12,9) 66.3286 calculate D2E/DX2 analytically ! ! D27 D(21,2,12,13) -55.208 calculate D2E/DX2 analytically ! ! D28 D(21,2,12,14) -172.6773 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 64.9612 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,16) -115.3663 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 179.6208 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,16) -0.7067 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -57.6442 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,16) 122.0282 calculate D2E/DX2 analytically ! ! D35 D(20,3,4,1) 86.1736 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,16) -94.154 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,5) -57.3355 calculate D2E/DX2 analytically ! ! D38 D(4,3,6,17) -176.7212 calculate D2E/DX2 analytically ! ! D39 D(9,3,6,5) 63.342 calculate D2E/DX2 analytically ! ! D40 D(9,3,6,17) -56.0437 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,10) 176.5638 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,11) -65.9687 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,12) 55.0347 calculate D2E/DX2 analytically ! ! D44 D(6,3,9,10) 52.5494 calculate D2E/DX2 analytically ! ! D45 D(6,3,9,11) 170.0169 calculate D2E/DX2 analytically ! ! D46 D(6,3,9,12) -68.9797 calculate D2E/DX2 analytically ! ! D47 D(7,3,9,10) -60.1436 calculate D2E/DX2 analytically ! ! D48 D(7,3,9,11) 57.3239 calculate D2E/DX2 analytically ! ! D49 D(7,3,9,12) 178.3273 calculate D2E/DX2 analytically ! ! D50 D(20,3,9,10) 50.5462 calculate D2E/DX2 analytically ! ! D51 D(20,3,9,11) 168.0137 calculate D2E/DX2 analytically ! ! D52 D(20,3,9,12) -70.9829 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,3) 0.0055 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,7) -0.9648 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,17) 121.0388 calculate D2E/DX2 analytically ! ! D56 D(2,5,6,20) -108.909 calculate D2E/DX2 analytically ! ! D57 D(8,5,6,3) 0.9803 calculate D2E/DX2 analytically ! ! D58 D(8,5,6,7) 0.01 calculate D2E/DX2 analytically ! ! D59 D(8,5,6,17) 122.0136 calculate D2E/DX2 analytically ! ! D60 D(8,5,6,20) -107.9342 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,3) -121.0231 calculate D2E/DX2 analytically ! ! D62 D(18,5,6,7) -121.9934 calculate D2E/DX2 analytically ! ! D63 D(18,5,6,17) 0.0102 calculate D2E/DX2 analytically ! ! D64 D(18,5,6,20) 130.0624 calculate D2E/DX2 analytically ! ! D65 D(21,5,6,3) 108.9145 calculate D2E/DX2 analytically ! ! D66 D(21,5,6,7) 107.9441 calculate D2E/DX2 analytically ! ! D67 D(21,5,6,17) -130.0522 calculate D2E/DX2 analytically ! ! D68 D(21,5,6,20) 0.0 calculate D2E/DX2 analytically ! ! D69 D(2,5,18,19) -117.6404 calculate D2E/DX2 analytically ! ! D70 D(2,5,18,23) 62.3596 calculate D2E/DX2 analytically ! ! D71 D(6,5,18,19) -0.0082 calculate D2E/DX2 analytically ! ! D72 D(6,5,18,23) 179.9918 calculate D2E/DX2 analytically ! ! D73 D(8,5,18,19) -137.6782 calculate D2E/DX2 analytically ! ! D74 D(8,5,18,23) 42.3218 calculate D2E/DX2 analytically ! ! D75 D(21,5,18,19) 132.5168 calculate D2E/DX2 analytically ! ! D76 D(21,5,18,23) -47.4832 calculate D2E/DX2 analytically ! ! D77 D(3,6,17,19) 113.407 calculate D2E/DX2 analytically ! ! D78 D(3,6,17,22) -66.593 calculate D2E/DX2 analytically ! ! D79 D(5,6,17,19) -0.007 calculate D2E/DX2 analytically ! ! D80 D(5,6,17,22) 179.993 calculate D2E/DX2 analytically ! ! D81 D(7,6,17,19) 135.192 calculate D2E/DX2 analytically ! ! D82 D(7,6,17,22) -44.808 calculate D2E/DX2 analytically ! ! D83 D(20,6,17,19) -132.3835 calculate D2E/DX2 analytically ! ! D84 D(20,6,17,22) 47.6165 calculate D2E/DX2 analytically ! ! D85 D(3,9,12,2) 0.0294 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,13) 121.012 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,14) -120.1466 calculate D2E/DX2 analytically ! ! D88 D(10,9,12,2) -120.942 calculate D2E/DX2 analytically ! ! D89 D(10,9,12,13) 0.0406 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,14) 118.882 calculate D2E/DX2 analytically ! ! D91 D(11,9,12,2) 120.2219 calculate D2E/DX2 analytically ! ! D92 D(11,9,12,13) -118.7955 calculate D2E/DX2 analytically ! ! D93 D(11,9,12,14) 0.0459 calculate D2E/DX2 analytically ! ! D94 D(6,17,19,18) 0.0018 calculate D2E/DX2 analytically ! ! D95 D(22,17,19,18) -179.9982 calculate D2E/DX2 analytically ! ! D96 D(5,18,19,17) 0.0039 calculate D2E/DX2 analytically ! ! D97 D(23,18,19,17) -179.9961 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994163 -0.671849 1.457601 2 6 0 1.073894 -1.289635 0.090209 3 6 0 1.073952 1.289723 0.089961 4 6 0 0.994155 0.672103 1.457476 5 6 0 -0.689660 -0.684525 -1.154294 6 6 0 -0.689716 0.864102 -1.154355 7 1 0 1.064828 2.407133 0.128557 8 1 0 1.064708 -2.407038 0.129000 9 6 0 2.353991 0.763068 -0.578134 10 1 0 2.416208 1.153177 -1.625376 11 1 0 3.241990 1.151274 -0.018220 12 6 0 2.354124 -0.763272 -0.577580 13 1 0 2.417149 -1.154155 -1.624451 14 1 0 3.241762 -1.150904 -0.016661 15 1 0 0.948090 -1.315217 2.340804 16 1 0 0.948052 1.315596 2.340601 17 6 0 -0.585394 1.423844 -2.585231 18 6 0 -0.585043 -1.244377 -2.585105 19 8 0 -0.516889 0.143695 -3.521367 20 1 0 -1.465595 1.341528 -0.593127 21 1 0 -1.464342 -1.164829 -0.593869 22 8 0 -0.556537 2.796936 -2.983584 23 8 0 -0.553815 -2.609640 -3.009348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502590 0.000000 3 C 2.392607 2.579358 0.000000 4 C 1.343952 2.392529 1.502637 0.000000 5 C 3.107638 2.241666 2.925090 3.390725 0.000000 6 C 3.466541 3.049236 2.200000 3.113510 1.548627 7 H 3.354323 3.696978 1.118114 2.186630 3.779191 8 H 2.186559 1.118114 3.696979 3.354241 2.773392 9 C 2.837664 2.509765 1.536950 2.449722 3.419254 10 H 3.854566 3.272976 2.182356 3.428942 3.639435 11 H 3.248777 3.266563 2.175146 2.731308 4.485387 12 C 2.449452 1.536876 2.509829 2.837476 3.098939 13 H 3.428783 2.182372 3.273519 3.854660 3.177084 14 H 2.730319 2.174930 3.266103 3.247795 4.119199 15 H 1.093660 2.254254 3.444974 2.175277 3.910972 16 H 2.175259 3.444899 2.254307 1.093672 4.347053 17 C 4.819898 4.156222 3.150883 4.404948 2.550230 18 C 4.377802 3.148242 4.041027 4.744388 1.540000 19 O 5.266737 4.198632 4.109240 5.229852 2.513730 20 H 3.782801 3.720077 2.630322 3.271616 2.240954 21 H 3.239723 2.631764 3.596580 3.691415 1.070000 22 O 5.844764 5.367175 3.791684 5.161645 3.935047 23 O 5.109296 3.741537 5.240264 5.754873 2.676891 6 7 8 9 10 6 C 0.000000 7 H 2.665564 0.000000 8 H 3.927513 4.814171 0.000000 9 C 3.099418 2.205517 3.494547 0.000000 10 H 3.154709 2.544585 4.192794 1.119273 0.000000 11 H 4.102631 2.517689 4.174184 1.119263 1.806895 12 C 3.499425 3.494622 2.205406 1.526340 2.185065 13 H 3.734563 4.193397 2.544288 2.185066 2.307332 14 H 4.561920 4.173698 2.517668 2.183272 2.928872 15 H 4.432604 4.331692 2.469362 3.849159 4.896828 16 H 3.885981 2.469459 4.331604 3.286482 4.232120 17 C 1.540000 3.324866 4.976499 3.620089 3.162941 18 C 2.550232 4.839376 3.382281 4.086035 3.959400 19 O 2.480243 4.576782 4.725767 4.157908 3.635505 20 H 1.070000 2.838905 4.579918 3.863170 4.021120 21 H 2.242933 4.435934 2.908903 4.277465 4.636359 22 O 2.664520 3.530750 6.276779 4.288821 3.658399 23 O 3.940349 6.134693 3.536933 5.073588 4.989509 11 12 13 14 15 11 H 0.000000 12 C 2.183272 0.000000 13 H 2.928369 1.119241 0.000000 14 H 2.302179 1.119281 1.806927 0.000000 15 H 4.112244 3.286113 4.231704 3.293261 0.000000 16 H 3.294418 3.848962 4.896892 4.111133 2.630813 17 C 4.616568 4.177906 4.072400 5.279583 5.841219 18 C 5.193671 3.591701 3.153435 4.609780 5.159467 19 O 5.236070 4.210842 3.727102 5.299662 6.216079 20 H 4.746375 4.361270 4.729457 5.357587 4.635959 21 H 5.276862 3.839557 4.015992 4.741390 3.801941 22 O 5.092190 5.189979 5.128467 6.230181 6.893679 23 O 6.123680 4.216477 3.586503 5.048811 5.705732 16 17 18 19 20 16 H 0.000000 17 C 5.160135 0.000000 18 C 5.759029 2.668220 0.000000 19 O 6.154842 1.587396 1.675701 0.000000 20 H 3.799095 2.179451 3.380865 3.302944 0.000000 21 H 4.536879 3.382203 2.178191 3.343673 2.506357 22 O 5.727574 1.430000 4.061010 2.707484 2.942598 23 O 6.803310 4.055843 1.430000 2.800781 4.720295 21 22 23 21 H 0.000000 22 O 4.714915 0.000000 23 O 2.958222 5.406637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597847 0.551717 -0.820915 2 6 0 1.503521 1.247978 -0.062331 3 6 0 1.337409 -1.325926 -0.039682 4 6 0 2.511280 -0.789393 -0.809148 5 6 0 -0.500203 0.763073 -0.942686 6 6 0 -0.599906 -0.782282 -0.929211 7 1 0 1.294046 -2.443057 -0.057428 8 1 0 1.604058 2.360935 -0.099702 9 6 0 1.447597 -0.792712 1.397592 10 1 0 0.554541 -1.120927 1.987082 11 1 0 2.354637 -1.235992 1.880844 12 6 0 1.546329 0.730372 1.384127 13 1 0 0.704243 1.181459 1.967318 14 1 0 2.503958 1.061243 1.859796 15 1 0 3.374489 1.142061 -1.315297 16 1 0 3.205056 -1.483189 -1.292304 17 6 0 -1.812022 -1.257888 -0.106913 18 6 0 -1.640091 1.404688 -0.129922 19 8 0 -2.499000 0.073827 0.416941 20 1 0 -0.542638 -1.272697 -1.878481 21 1 0 -0.381407 1.228385 -1.898862 22 8 0 -2.227874 -2.604984 0.132459 23 8 0 -1.900820 2.791659 0.100797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0285747 0.6962767 0.5094073 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 441.2409843445 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=899367. SCF Done: E(RAM1) = 0.264655672094 A.U. after 18 cycles Convg = 0.5142D-08 -V/T = 1.0058 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=1.11D-02 Max=1.15D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.28D-02 LinEq1: Iter= 2 NonCon= 69 RMS=8.02D-04 Max=9.08D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.86D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 69 RMS=4.51D-05 Max=4.88D-04 LinEq1: Iter= 5 NonCon= 58 RMS=7.66D-06 Max=7.70D-05 LinEq1: Iter= 6 NonCon= 13 RMS=1.47D-06 Max=1.63D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.08D-07 Max=2.66D-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 -- -1.45254 -1.34638 -1.27757 -1.24793 -1.18630 Alpha occ. eigenvalues -- -1.17690 -1.13993 -0.98254 -0.88046 -0.85979 Alpha occ. eigenvalues -- -0.79388 -0.75527 -0.66629 -0.66366 -0.63152 Alpha occ. eigenvalues -- -0.61240 -0.59262 -0.55763 -0.54762 -0.54128 Alpha occ. eigenvalues -- -0.53400 -0.52902 -0.51354 -0.50427 -0.48269 Alpha occ. eigenvalues -- -0.47718 -0.46674 -0.44951 -0.44143 -0.42653 Alpha occ. eigenvalues -- -0.41666 -0.41081 -0.38066 -0.35705 Alpha virt. eigenvalues -- -0.05625 -0.04521 -0.00462 0.00368 0.01448 Alpha virt. eigenvalues -- 0.03769 0.06839 0.09009 0.10545 0.10619 Alpha virt. eigenvalues -- 0.11095 0.11277 0.11839 0.12246 0.13157 Alpha virt. eigenvalues -- 0.13574 0.14255 0.14535 0.14806 0.14848 Alpha virt. eigenvalues -- 0.15105 0.15317 0.15360 0.15593 0.16628 Alpha virt. eigenvalues -- 0.17951 0.18797 0.19644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.020851 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.034131 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146975 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176353 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162564 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.879511 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.875647 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.160162 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892077 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895989 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163372 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.892797 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.895402 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848564 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848547 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.679514 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.659872 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.280423 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.852338 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.851922 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.318619 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.306175 Mulliken atomic charges: 1 1 C -0.158194 2 C -0.020851 3 C -0.034131 4 C -0.146975 5 C -0.176353 6 C -0.162564 7 H 0.120489 8 H 0.124353 9 C -0.160162 10 H 0.107923 11 H 0.104011 12 C -0.163372 13 H 0.107203 14 H 0.104598 15 H 0.151436 16 H 0.151453 17 C 0.320486 18 C 0.340128 19 O -0.280423 20 H 0.147662 21 H 0.148078 22 O -0.318619 23 O -0.306175 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006758 2 C 0.103502 3 C 0.086358 4 C 0.004477 5 C -0.028275 6 C -0.014902 9 C 0.051772 12 C 0.048428 17 C 0.320486 18 C 0.340128 19 O -0.280423 22 O -0.318619 23 O -0.306175 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.158194 2 C -0.020851 3 C -0.034131 4 C -0.146975 5 C -0.176353 6 C -0.162564 7 H 0.120489 8 H 0.124353 9 C -0.160162 10 H 0.107923 11 H 0.104011 12 C -0.163372 13 H 0.107203 14 H 0.104598 15 H 0.151436 16 H 0.151453 17 C 0.320486 18 C 0.340128 19 O -0.280423 20 H 0.147662 21 H 0.148078 22 O -0.318619 23 O -0.306175 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006758 2 C 0.103502 3 C 0.086358 4 C 0.004477 5 C -0.028275 6 C -0.014902 7 H 0.000000 8 H 0.000000 9 C 0.051772 10 H 0.000000 11 H 0.000000 12 C 0.048428 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.320486 18 C 0.340128 19 O -0.280423 20 H 0.000000 21 H 0.000000 22 O -0.318619 23 O -0.306175 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.3310 Y= 0.0550 Z= -1.8546 Tot= 7.5621 N-N= 4.412409843445D+02 E-N=-7.878737141788D+02 KE=-4.547371956807D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.254 3.558 130.886 1.098 0.132 49.206 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 6 -0.015245297 -0.015274446 -0.039629717 2 6 0.008829667 0.003576982 0.009521333 3 6 0.004663914 0.007464038 0.005967266 4 6 -0.015850176 0.014596143 -0.039324511 5 6 0.055189153 0.037177055 -0.036709756 6 6 0.060313284 -0.048047653 -0.027176594 7 1 -0.010873088 -0.008882360 -0.008208362 8 1 -0.013904066 0.009543055 -0.010251298 9 6 -0.031884200 -0.003797487 -0.006294917 10 1 0.000058880 0.000026438 -0.000252686 11 1 -0.001317150 0.001600198 0.001493830 12 6 -0.031862107 0.003571018 -0.006250807 13 1 0.000083708 -0.000066737 -0.000275654 14 1 -0.001210058 -0.001685604 0.001497966 15 1 -0.002251744 -0.000958219 -0.000301981 16 1 -0.002123860 0.000974099 -0.000316655 17 6 0.015797477 0.093103671 -0.046405071 18 6 0.013208043 -0.107629177 -0.036238412 19 8 -0.006334450 0.008752370 0.085893263 20 1 -0.007677894 0.009875521 0.016501884 21 1 -0.008352957 -0.009883002 0.015790498 22 8 -0.004578680 -0.258838682 0.057971539 23 8 -0.004678399 0.264802780 0.062998843 ------------------------------------------------------------------- Cartesian Forces: Max 0.264802780 RMS 0.053377476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.271607218 RMS 0.033955375 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 --- -0.07729 -0.02095 -0.00239 0.00036 0.00182 Eigenvalues --- 0.00301 0.00642 0.00832 0.00886 0.01119 Eigenvalues --- 0.01147 0.01290 0.01351 0.01598 0.01806 Eigenvalues --- 0.01841 0.02108 0.02330 0.02585 0.02668 Eigenvalues --- 0.03097 0.03233 0.03339 0.03759 0.04629 Eigenvalues --- 0.05140 0.05477 0.05812 0.06172 0.06525 Eigenvalues --- 0.06705 0.06800 0.07564 0.07865 0.08961 Eigenvalues --- 0.09303 0.09673 0.10079 0.10367 0.11347 Eigenvalues --- 0.15733 0.15773 0.16606 0.18103 0.23231 Eigenvalues --- 0.25131 0.26062 0.26626 0.27857 0.28006 Eigenvalues --- 0.28443 0.31283 0.32269 0.32365 0.33020 Eigenvalues --- 0.33987 0.34394 0.36043 0.36645 0.38057 Eigenvalues --- 0.38128 0.43127 0.68938 Eigenvectors required to have negative eigenvalues: R28 R26 A54 A55 A52 1 -0.75740 0.54983 0.15573 -0.14569 0.13755 R29 R27 A51 R16 R19 1 0.12710 -0.11448 -0.10677 0.05636 -0.05366 RFO step: Lambda0=3.828653941D-03 Lambda=-3.78074796D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.229 Iteration 1 RMS(Cart)= 0.02760465 RMS(Int)= 0.00028530 Iteration 2 RMS(Cart)= 0.00038921 RMS(Int)= 0.00007820 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00007820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83948 -0.03563 0.00000 -0.00158 -0.00162 2.83786 R2 2.53970 0.01499 0.00000 -0.00154 -0.00160 2.53810 R3 2.06672 0.00041 0.00000 -0.00037 -0.00037 2.06635 R4 4.23614 -0.03691 0.00000 -0.07061 -0.07060 4.16553 R5 2.11293 -0.00010 0.00000 0.00345 0.00345 2.11638 R6 2.90428 -0.02529 0.00000 -0.00650 -0.00656 2.89772 R7 4.97331 -0.01742 0.00000 -0.02598 -0.02600 4.94731 R8 2.83957 -0.03565 0.00000 0.00398 0.00397 2.84354 R9 4.15740 -0.03916 0.00000 -0.15709 -0.15717 4.00023 R10 2.11293 -0.00221 0.00000 0.00539 0.00531 2.11824 R11 2.90442 -0.02600 0.00000 -0.00256 -0.00256 2.90185 R12 4.97059 -0.01897 0.00000 -0.09061 -0.09047 4.88011 R13 2.06674 0.00041 0.00000 -0.00038 -0.00038 2.06636 R14 2.92648 -0.08781 0.00000 -0.00896 -0.00874 2.91774 R15 5.24095 -0.01834 0.00000 -0.03479 -0.03481 5.20614 R16 2.91018 -0.07836 0.00000 -0.02330 -0.02335 2.88683 R17 2.02201 0.02723 0.00000 0.01141 0.01147 2.03347 R18 5.03719 -0.01649 0.00000 -0.09842 -0.09836 4.93883 R19 2.91018 -0.07220 0.00000 -0.00718 -0.00710 2.90308 R20 2.02201 0.02883 0.00000 0.01423 0.01415 2.03616 R21 2.11512 0.00025 0.00000 -0.00003 -0.00003 2.11509 R22 2.11510 0.00026 0.00000 -0.00034 -0.00034 2.11477 R23 2.88436 -0.00286 0.00000 -0.00009 -0.00019 2.88418 R24 2.11506 0.00029 0.00000 0.00014 0.00014 2.11520 R25 2.11513 0.00037 0.00000 0.00016 0.00016 2.11530 R26 2.99974 -0.12182 0.00000 -0.09443 -0.09443 2.90532 R27 2.70231 -0.26478 0.00000 -0.10169 -0.10169 2.60062 R28 3.16662 -0.11070 0.00000 -0.01632 -0.01640 3.15021 R29 2.70231 -0.27161 0.00000 -0.11928 -0.11928 2.58302 A1 1.99442 -0.00029 0.00000 -0.00207 -0.00210 1.99232 A2 2.08895 -0.00075 0.00000 -0.00195 -0.00194 2.08700 A3 2.19981 0.00103 0.00000 0.00398 0.00399 2.20379 A4 1.93102 -0.01356 0.00000 -0.00964 -0.00971 1.92131 A5 1.95938 -0.00161 0.00000 -0.00487 -0.00488 1.95450 A6 1.87423 0.01490 0.00000 0.00326 0.00331 1.87754 A7 1.73744 -0.01443 0.00000 -0.00877 -0.00881 1.72863 A8 1.89828 -0.01312 0.00000 -0.00698 -0.00700 1.89128 A9 1.94356 0.00265 0.00000 0.00055 0.00052 1.94408 A10 1.61930 0.00167 0.00000 0.01212 0.01219 1.63149 A11 2.31070 -0.00598 0.00000 -0.00355 -0.00362 2.30708 A12 1.97430 -0.01471 0.00000 0.00175 0.00167 1.97597 A13 1.95942 -0.00218 0.00000 -0.01741 -0.01758 1.94185 A14 1.87443 0.01580 0.00000 -0.00262 -0.00263 1.87179 A15 1.76519 -0.01521 0.00000 -0.00292 -0.00288 1.76231 A16 1.93426 -0.01385 0.00000 0.00536 0.00539 1.93964 A17 1.94362 0.00166 0.00000 -0.01096 -0.01124 1.93238 A18 1.55220 0.00331 0.00000 0.01642 0.01643 1.56863 A19 2.34334 -0.00632 0.00000 0.01384 0.01380 2.35714 A20 1.99447 -0.00082 0.00000 -0.00044 -0.00046 1.99400 A21 2.19976 0.00133 0.00000 0.00325 0.00324 2.20300 A22 2.08895 -0.00052 0.00000 -0.00286 -0.00287 2.08608 A23 1.84418 0.00957 0.00000 -0.00415 -0.00406 1.84012 A24 1.94360 -0.00360 0.00000 0.00273 0.00261 1.94621 A25 2.24098 0.00979 0.00000 -0.00286 -0.00283 2.23815 A26 1.94282 -0.01613 0.00000 -0.01050 -0.01054 1.93229 A27 2.03630 0.00347 0.00000 -0.00318 -0.00321 2.03310 A28 1.73265 0.00199 0.00000 0.00720 0.00718 1.73983 A29 1.50759 -0.00221 0.00000 0.01532 0.01531 1.52290 A30 1.95263 0.00775 0.00000 -0.00042 -0.00054 1.95209 A31 1.76544 0.01205 0.00000 0.01674 0.01687 1.78231 A32 1.98329 -0.00563 0.00000 -0.00321 -0.00323 1.98006 A33 2.18809 0.01189 0.00000 0.02432 0.02442 2.21251 A34 1.94282 -0.01701 0.00000 -0.01609 -0.01615 1.92667 A35 2.03331 0.00474 0.00000 -0.01179 -0.01228 2.02103 A36 1.76419 0.00065 0.00000 -0.00281 -0.00271 1.76148 A37 1.53735 -0.00341 0.00000 0.01957 0.01951 1.55686 A38 1.95443 0.00727 0.00000 -0.00647 -0.00688 1.94754 A39 1.91089 0.00072 0.00000 -0.00117 -0.00117 1.90972 A40 1.90123 -0.00227 0.00000 0.00097 0.00097 1.90221 A41 1.92045 0.00022 0.00000 -0.00030 -0.00030 1.92016 A42 1.87871 0.00033 0.00000 0.00070 0.00070 1.87941 A43 1.92716 0.00023 0.00000 0.00052 0.00049 1.92765 A44 1.92473 0.00074 0.00000 -0.00070 -0.00067 1.92406 A45 1.92045 0.00097 0.00000 -0.00111 -0.00117 1.91929 A46 1.91103 0.00006 0.00000 0.00037 0.00040 1.91144 A47 1.90101 -0.00206 0.00000 -0.00003 -0.00002 1.90099 A48 1.92720 0.00023 0.00000 0.00015 0.00012 1.92732 A49 1.92471 0.00031 0.00000 0.00056 0.00061 1.92533 A50 1.87877 0.00043 0.00000 0.00009 0.00008 1.87885 A51 1.83149 0.03013 0.00000 0.02193 0.02208 1.85356 A52 2.22585 0.00717 0.00000 -0.00124 -0.00132 2.22453 A53 2.22585 -0.03730 0.00000 -0.02069 -0.02077 2.20508 A54 1.79337 0.02695 0.00000 0.00606 0.00600 1.79936 A55 2.24491 0.01147 0.00000 0.01966 0.01969 2.26460 A56 2.24491 -0.03841 0.00000 -0.02572 -0.02569 2.21922 A57 1.91428 -0.02393 0.00000 -0.00139 -0.00141 1.91287 D1 -1.06291 0.00288 0.00000 0.01235 0.01241 -1.05050 D2 -3.13490 0.00091 0.00000 0.00032 0.00035 -3.13455 D3 1.00639 -0.01164 0.00000 0.00048 0.00053 1.00693 D4 -1.44181 -0.00385 0.00000 0.00882 0.00892 -1.43289 D5 2.08437 0.00424 0.00000 0.01897 0.01898 2.10335 D6 0.01238 0.00226 0.00000 0.00694 0.00692 0.01930 D7 -2.12951 -0.01029 0.00000 0.00709 0.00710 -2.12241 D8 1.70547 -0.00250 0.00000 0.01543 0.01549 1.72096 D9 -0.00005 -0.00037 0.00000 0.00187 0.00189 0.00183 D10 -3.13550 0.00123 0.00000 0.01180 0.01180 -3.12371 D11 3.13543 -0.00183 0.00000 -0.00526 -0.00522 3.13020 D12 -0.00002 -0.00023 0.00000 0.00467 0.00469 0.00467 D13 0.97415 0.00213 0.00000 -0.00239 -0.00232 0.97183 D14 3.08600 -0.01347 0.00000 -0.01617 -0.01614 3.06986 D15 -1.08048 -0.00018 0.00000 0.00346 0.00339 -1.07709 D16 1.03136 -0.01578 0.00000 -0.01033 -0.01043 1.02094 D17 -0.96138 0.00973 0.00000 0.00088 0.00083 -0.96055 D18 -3.08260 0.00878 0.00000 0.00116 0.00116 -3.08143 D19 1.15036 0.00941 0.00000 0.00086 0.00085 1.15121 D20 1.12893 -0.00523 0.00000 -0.01263 -0.01271 1.11622 D21 -0.99229 -0.00618 0.00000 -0.01234 -0.01238 -1.00467 D22 -3.04251 -0.00555 0.00000 -0.01265 -0.01269 -3.05520 D23 -3.11303 0.00003 0.00000 0.00440 0.00435 -3.10867 D24 1.04895 -0.00092 0.00000 0.00468 0.00469 1.05363 D25 -1.00128 -0.00029 0.00000 0.00438 0.00438 -0.99690 D26 1.15765 -0.00067 0.00000 -0.01267 -0.01272 1.14493 D27 -0.96356 -0.00161 0.00000 -0.01238 -0.01239 -0.97595 D28 -3.01379 -0.00098 0.00000 -0.01269 -0.01270 -3.02648 D29 1.13379 -0.00419 0.00000 0.00356 0.00351 1.13730 D30 -2.01352 -0.00567 0.00000 -0.00565 -0.00566 -2.01918 D31 3.13498 0.00007 0.00000 0.02412 0.02403 -3.12418 D32 -0.01233 -0.00141 0.00000 0.01490 0.01487 0.00253 D33 -1.00608 0.01164 0.00000 -0.00250 -0.00251 -1.00859 D34 2.12979 0.01016 0.00000 -0.01171 -0.01168 2.11812 D35 1.50401 0.00333 0.00000 0.01110 0.01107 1.51508 D36 -1.64330 0.00184 0.00000 0.00188 0.00190 -1.64140 D37 -1.00069 -0.00093 0.00000 -0.00210 -0.00214 -1.00284 D38 -3.08437 0.01458 0.00000 0.00829 0.00829 -3.07608 D39 1.10553 -0.00077 0.00000 -0.00039 -0.00047 1.10505 D40 -0.97815 0.01474 0.00000 0.01000 0.00996 -0.96819 D41 3.08162 -0.00914 0.00000 0.00416 0.00415 3.08577 D42 -1.15137 -0.00965 0.00000 0.00489 0.00488 -1.14649 D43 0.96054 -0.01003 0.00000 0.00446 0.00449 0.96502 D44 0.91716 0.00736 0.00000 0.00033 0.00042 0.91758 D45 2.96735 0.00685 0.00000 0.00106 0.00115 2.96851 D46 -1.20392 0.00647 0.00000 0.00063 0.00076 -1.20317 D47 -1.04970 -0.00017 0.00000 -0.02622 -0.02617 -1.07588 D48 1.00049 -0.00068 0.00000 -0.02549 -0.02544 0.97505 D49 3.11240 -0.00106 0.00000 -0.02592 -0.02584 3.08656 D50 0.88220 0.00214 0.00000 -0.00207 -0.00218 0.88002 D51 2.93239 0.00163 0.00000 -0.00134 -0.00145 2.93094 D52 -1.23889 0.00124 0.00000 -0.00177 -0.00184 -1.24073 D53 0.00010 0.00005 0.00000 0.00034 0.00039 0.00048 D54 -0.01684 -0.00087 0.00000 -0.00158 -0.00159 -0.01843 D55 2.11253 -0.00753 0.00000 -0.00128 -0.00138 2.11115 D56 -1.90082 -0.00922 0.00000 -0.03739 -0.03728 -1.93810 D57 0.01711 0.00103 0.00000 0.00190 0.00196 0.01907 D58 0.00017 0.00012 0.00000 -0.00002 -0.00002 0.00016 D59 2.12954 -0.00655 0.00000 0.00028 0.00020 2.12974 D60 -1.88381 -0.00824 0.00000 -0.03583 -0.03571 -1.91951 D61 -2.11225 0.00751 0.00000 0.00553 0.00557 -2.10668 D62 -2.12919 0.00659 0.00000 0.00361 0.00359 -2.12560 D63 0.00018 -0.00007 0.00000 0.00390 0.00380 0.00398 D64 2.27002 -0.00177 0.00000 -0.03221 -0.03210 2.23792 D65 1.90092 0.00886 0.00000 0.01945 0.01948 1.92039 D66 1.88398 0.00794 0.00000 0.01753 0.01750 1.90148 D67 -2.26984 0.00128 0.00000 0.01782 0.01771 -2.25213 D68 0.00000 -0.00041 0.00000 -0.01829 -0.01819 -0.01819 D69 -2.05321 0.00153 0.00000 0.00985 0.00980 -2.04342 D70 1.08838 0.00169 0.00000 0.00968 0.00962 1.09800 D71 -0.00014 0.00077 0.00000 -0.00036 -0.00036 -0.00050 D72 3.14145 0.00094 0.00000 -0.00054 -0.00054 3.14091 D73 -2.40294 -0.00232 0.00000 0.00483 0.00484 -2.39810 D74 0.73866 -0.00215 0.00000 0.00466 0.00466 0.74332 D75 2.31285 -0.00197 0.00000 -0.01468 -0.01465 2.29820 D76 -0.82874 -0.00180 0.00000 -0.01486 -0.01483 -0.84357 D77 1.97933 -0.00007 0.00000 0.00295 0.00304 1.98237 D78 -1.16227 -0.00081 0.00000 -0.00047 -0.00041 -1.16267 D79 -0.00012 -0.00072 0.00000 -0.00566 -0.00568 -0.00580 D80 3.14147 -0.00146 0.00000 -0.00908 -0.00913 3.13234 D81 2.35955 0.00340 0.00000 0.01222 0.01231 2.37186 D82 -0.78205 0.00266 0.00000 0.00879 0.00887 -0.77318 D83 -2.31053 0.00147 0.00000 0.03119 0.03114 -2.27938 D84 0.83106 0.00072 0.00000 0.02777 0.02770 0.85876 D85 0.00051 0.00043 0.00000 -0.00532 -0.00533 -0.00482 D86 2.11206 0.00129 0.00000 -0.00548 -0.00551 2.10655 D87 -2.09695 0.00217 0.00000 -0.00492 -0.00495 -2.10190 D88 -2.11084 -0.00076 0.00000 -0.00400 -0.00399 -2.11482 D89 0.00071 0.00010 0.00000 -0.00416 -0.00417 -0.00346 D90 2.07488 0.00098 0.00000 -0.00361 -0.00361 2.07128 D91 2.09827 -0.00178 0.00000 -0.00475 -0.00474 2.09353 D92 -2.07337 -0.00092 0.00000 -0.00491 -0.00492 -2.07829 D93 0.00080 -0.00004 0.00000 -0.00436 -0.00435 -0.00355 D94 0.00003 0.00119 0.00000 0.00536 0.00540 0.00543 D95 -3.14156 0.00194 0.00000 0.00878 0.00880 -3.13276 D96 0.00007 -0.00122 0.00000 -0.00315 -0.00317 -0.00311 D97 -3.14152 -0.00139 0.00000 -0.00297 -0.00300 3.13866 Item Value Threshold Converged? Maximum Force 0.271607 0.000450 NO RMS Force 0.033955 0.000300 NO Maximum Displacement 0.183682 0.001800 NO RMS Displacement 0.027644 0.001200 NO Predicted change in Energy=-9.335045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983854 -0.670025 1.448582 2 6 0 1.067378 -1.293933 0.085143 3 6 0 1.044389 1.281389 0.064210 4 6 0 0.973125 0.672999 1.438625 5 6 0 -0.667169 -0.687355 -1.132382 6 6 0 -0.654209 0.856575 -1.125444 7 1 0 1.050371 2.401137 0.115200 8 1 0 1.066586 -2.412751 0.135279 9 6 0 2.328351 0.760892 -0.598042 10 1 0 2.388355 1.146006 -1.647242 11 1 0 3.212965 1.157740 -0.039186 12 6 0 2.339227 -0.765282 -0.588844 13 1 0 2.401192 -1.161819 -1.633730 14 1 0 3.231167 -1.144153 -0.028590 15 1 0 0.950082 -1.310624 2.334112 16 1 0 0.933113 1.325371 2.315257 17 6 0 -0.547047 1.397388 -2.559346 18 6 0 -0.564147 -1.222111 -2.559660 19 8 0 -0.483519 0.166545 -3.478407 20 1 0 -1.455392 1.329778 -0.582148 21 1 0 -1.460601 -1.163122 -0.582806 22 8 0 -0.517284 2.714530 -2.957017 23 8 0 -0.540712 -2.512439 -3.010058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501733 0.000000 3 C 2.393359 2.575509 0.000000 4 C 1.343104 2.389480 1.504737 0.000000 5 C 3.063911 2.204304 2.870055 3.339342 0.000000 6 C 3.411651 3.008998 2.116832 3.042427 1.544000 7 H 3.348786 3.695231 1.120925 2.178046 3.747691 8 H 2.183737 1.119941 3.694890 3.351015 2.754970 9 C 2.836171 2.505813 1.535595 2.447933 3.369877 10 H 3.854182 3.271000 2.180284 3.427709 3.600349 11 H 3.243935 3.260323 2.174558 2.726863 4.433384 12 C 2.448922 1.533406 2.508375 2.836462 3.056129 13 H 3.428026 2.179689 3.270043 3.852960 3.145044 14 H 2.730798 2.171947 3.267088 3.248618 4.077260 15 H 1.093467 2.252087 3.446720 2.176508 3.875635 16 H 2.176076 3.442701 2.254226 1.093469 4.300952 17 C 4.762493 4.104010 3.070695 4.338137 2.529192 18 C 4.332102 3.108378 3.967315 4.684115 1.527645 19 O 5.208479 4.151767 4.015907 5.153204 2.503338 20 H 3.751399 3.700473 2.582445 3.226852 2.234475 21 H 3.216370 2.618003 3.559387 3.657942 1.076068 22 O 5.754818 5.275763 3.690600 5.070586 3.863234 23 O 5.059473 3.694724 5.133887 5.677103 2.621563 6 7 8 9 10 6 C 0.000000 7 H 2.613515 0.000000 8 H 3.903722 4.813958 0.000000 9 C 3.030341 2.198261 3.493111 0.000000 10 H 3.100522 2.543965 4.193949 1.119256 0.000000 11 H 4.028113 2.499337 4.169627 1.119085 1.807199 12 C 3.446595 3.490421 2.204116 1.526240 2.185324 13 H 3.696992 4.192629 2.544680 2.185126 2.307900 14 H 4.505791 4.164809 2.514281 2.183701 2.928343 15 H 4.386231 4.325598 2.462341 3.845559 4.894368 16 H 3.818087 2.451790 4.329397 3.279121 4.225080 17 C 1.536242 3.272988 4.937811 3.538326 3.084106 18 C 2.527058 4.784294 3.367433 4.018307 3.893296 19 O 2.457989 4.501137 4.702586 4.068951 3.544033 20 H 1.077490 2.812997 4.569638 3.826303 3.992817 21 H 2.241406 4.415443 2.909276 4.249496 4.612977 22 O 2.612548 3.463275 6.193541 4.180802 3.552255 23 O 3.861983 6.036722 3.533623 4.976348 4.880668 11 12 13 14 15 11 H 0.000000 12 C 2.182557 0.000000 13 H 2.929489 1.119316 0.000000 14 H 2.301989 1.119368 1.807110 0.000000 15 H 4.104388 3.281889 4.227486 3.288377 0.000000 16 H 3.281650 3.844710 4.892431 4.107703 2.636117 17 C 4.532806 4.109817 4.012283 5.209516 5.789702 18 C 5.126701 3.538699 3.107124 4.562544 5.123449 19 O 5.145358 4.145572 3.672729 5.236226 6.166248 20 H 4.702974 4.334565 4.710321 5.328283 4.611138 21 H 5.246346 3.820603 4.002235 4.724426 3.787025 22 O 4.985188 5.086943 5.029382 6.125032 6.808162 23 O 6.032114 4.148360 3.517564 4.998843 5.676881 16 17 18 19 20 16 H 0.000000 17 C 5.094882 0.000000 18 C 5.700550 2.619555 0.000000 19 O 6.075876 1.537428 1.667022 0.000000 20 H 3.754988 2.176919 3.349180 3.268939 0.000000 21 H 4.507908 3.361177 2.171419 3.332748 2.492906 22 O 5.641834 1.376187 3.956922 2.601003 2.904753 23 O 6.727550 3.935725 1.366877 2.720216 4.636164 21 22 23 21 H 0.000000 22 O 4.643589 0.000000 23 O 2.925475 5.227291 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.584016 0.550769 -0.805196 2 6 0 1.489592 1.253058 -0.054043 3 6 0 1.291507 -1.314808 -0.045454 4 6 0 2.482174 -0.788458 -0.800107 5 6 0 -0.469222 0.767402 -0.940690 6 6 0 -0.557769 -0.773945 -0.922165 7 1 0 1.265252 -2.435355 -0.058006 8 1 0 1.605684 2.366459 -0.087669 9 6 0 1.396398 -0.789981 1.393854 10 1 0 0.495461 -1.112790 1.974234 11 1 0 2.295589 -1.243237 1.882083 12 6 0 1.509643 0.732041 1.387994 13 1 0 0.664556 1.188878 1.962448 14 1 0 2.464462 1.052543 1.876443 15 1 0 3.373502 1.137647 -1.282644 16 1 0 3.176254 -1.491047 -1.269463 17 6 0 -1.777405 -1.230250 -0.107109 18 6 0 -1.614834 1.384049 -0.140052 19 8 0 -2.458494 0.051479 0.399815 20 1 0 -0.520656 -1.257347 -1.884418 21 1 0 -0.360715 1.230329 -1.906012 22 8 0 -2.192000 -2.521426 0.127125 23 8 0 -1.907503 2.698030 0.096912 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0676993 0.7142636 0.5276307 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 445.3438113118 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=899367. SCF Done: E(RAM1) = 0.172277853399 A.U. after 15 cycles Convg = 0.4048D-08 -V/T = 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014776157 -0.012628458 -0.036095393 2 6 0.003505974 0.002672472 0.005570009 3 6 -0.002100081 0.009387385 0.001222163 4 6 -0.015582299 0.011384172 -0.035887792 5 6 0.055168781 0.031103842 -0.024156767 6 6 0.059933676 -0.040914304 -0.013649231 7 1 -0.010762517 -0.009239865 -0.008476656 8 1 -0.013876686 0.010161588 -0.010512228 9 6 -0.028973524 -0.004212887 -0.006405855 10 1 0.000086979 -0.000035972 -0.000315498 11 1 -0.001098298 0.001461774 0.001310297 12 6 -0.029193479 0.003465391 -0.006462664 13 1 0.000154003 -0.000035032 -0.000306517 14 1 -0.000978299 -0.001522120 0.001346978 15 1 -0.002005443 -0.000757459 -0.000138158 16 1 -0.001930159 0.000730722 -0.000153652 17 6 0.015208396 0.075196321 -0.046820332 18 6 0.012447456 -0.089468503 -0.038538380 19 8 -0.006739321 0.009096927 0.080017726 20 1 -0.005211718 0.008080183 0.013780905 21 1 -0.006268392 -0.008140216 0.013394427 22 8 -0.004304379 -0.228427828 0.051311913 23 8 -0.002704512 0.232641867 0.059964704 ------------------------------------------------------------------- Cartesian Forces: Max 0.232641867 RMS 0.047152610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.239418445 RMS 0.030416563 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 --- -0.07651 -0.03158 -0.00436 0.00036 0.00182 Eigenvalues --- 0.00301 0.00642 0.00832 0.00886 0.01119 Eigenvalues --- 0.01146 0.01289 0.01348 0.01598 0.01806 Eigenvalues --- 0.01840 0.02109 0.02330 0.02576 0.02668 Eigenvalues --- 0.03087 0.03233 0.03338 0.03759 0.04606 Eigenvalues --- 0.05140 0.05476 0.05810 0.06169 0.06525 Eigenvalues --- 0.06705 0.06800 0.07561 0.07885 0.09000 Eigenvalues --- 0.09305 0.09947 0.10080 0.10367 0.11346 Eigenvalues --- 0.15740 0.16354 0.16846 0.21056 0.23418 Eigenvalues --- 0.25242 0.26074 0.26622 0.27894 0.28028 Eigenvalues --- 0.29908 0.31283 0.32269 0.32365 0.33024 Eigenvalues --- 0.33988 0.34449 0.36046 0.36645 0.38057 Eigenvalues --- 0.38127 0.43119 0.68937 Eigenvectors required to have negative eigenvalues: R28 R26 A54 A55 A52 1 0.75943 -0.54544 -0.15802 0.14460 -0.14024 R27 A51 R29 R16 R19 1 0.13142 0.10755 -0.10496 -0.05812 0.05367 RFO step: Lambda0=8.096526470D-03 Lambda=-3.13020020D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.02738354 RMS(Int)= 0.00030112 Iteration 2 RMS(Cart)= 0.00037696 RMS(Int)= 0.00007950 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00007950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83786 -0.03176 0.00000 -0.00023 -0.00028 2.83758 R2 2.53810 0.01336 0.00000 -0.00051 -0.00061 2.53749 R3 2.06635 0.00039 0.00000 -0.00034 -0.00034 2.06601 R4 4.16553 -0.03786 0.00000 -0.14191 -0.14196 4.02357 R5 2.11638 0.00015 0.00000 0.00506 0.00496 2.12134 R6 2.89772 -0.02232 0.00000 -0.00418 -0.00421 2.89351 R7 4.94731 -0.01840 0.00000 -0.07654 -0.07643 4.87088 R8 2.84354 -0.03180 0.00000 -0.00326 -0.00328 2.84026 R9 4.00023 -0.04019 0.00000 -0.08277 -0.08275 3.91748 R10 2.11824 -0.00159 0.00000 0.00317 0.00318 2.12142 R11 2.90185 -0.02294 0.00000 -0.00706 -0.00711 2.89474 R12 4.88011 -0.02013 0.00000 -0.04048 -0.04046 4.83965 R13 2.06636 0.00038 0.00000 -0.00015 -0.00015 2.06621 R14 2.91774 -0.07850 0.00000 -0.01392 -0.01361 2.90413 R15 5.20614 -0.01935 0.00000 -0.09933 -0.09928 5.10686 R16 2.88683 -0.06727 0.00000 -0.01949 -0.01958 2.86725 R17 2.03347 0.02456 0.00000 0.01454 0.01450 2.04797 R18 4.93883 -0.01768 0.00000 -0.03823 -0.03826 4.90056 R19 2.90308 -0.06137 0.00000 -0.01177 -0.01161 2.89147 R20 2.03616 0.02585 0.00000 0.01337 0.01338 2.04955 R21 2.11509 0.00029 0.00000 0.00023 0.00023 2.11532 R22 2.11477 0.00030 0.00000 0.00012 0.00012 2.11489 R23 2.88418 -0.00236 0.00000 0.00006 -0.00004 2.88413 R24 2.11520 0.00031 0.00000 0.00004 0.00004 2.11524 R25 2.11530 0.00041 0.00000 -0.00006 -0.00006 2.11524 R26 2.90532 -0.11446 0.00000 -0.12896 -0.12896 2.77636 R27 2.60062 -0.23355 0.00000 -0.08344 -0.08344 2.51718 R28 3.15021 -0.10266 0.00000 0.01410 0.01394 3.16415 R29 2.58302 -0.23942 0.00000 -0.11509 -0.11509 2.46793 A1 1.99232 -0.00006 0.00000 -0.00042 -0.00047 1.99184 A2 2.08700 -0.00058 0.00000 -0.00248 -0.00247 2.08453 A3 2.20379 0.00063 0.00000 0.00280 0.00282 2.20661 A4 1.92131 -0.01335 0.00000 -0.00124 -0.00132 1.92000 A5 1.95450 -0.00148 0.00000 -0.01292 -0.01298 1.94153 A6 1.87754 0.01417 0.00000 0.00089 0.00093 1.87847 A7 1.72863 -0.01386 0.00000 -0.00445 -0.00439 1.72423 A8 1.89128 -0.01244 0.00000 0.00211 0.00213 1.89341 A9 1.94408 0.00254 0.00000 -0.00602 -0.00615 1.93793 A10 1.63149 0.00183 0.00000 0.00928 0.00928 1.64077 A11 2.30708 -0.00580 0.00000 0.00989 0.00982 2.31690 A12 1.97597 -0.01434 0.00000 -0.01135 -0.01144 1.96454 A13 1.94185 -0.00181 0.00000 -0.00574 -0.00574 1.93611 A14 1.87179 0.01492 0.00000 0.00506 0.00510 1.87689 A15 1.76231 -0.01448 0.00000 -0.01074 -0.01077 1.75154 A16 1.93964 -0.01302 0.00000 -0.00826 -0.00829 1.93135 A17 1.93238 0.00166 0.00000 -0.00084 -0.00089 1.93149 A18 1.56863 0.00329 0.00000 0.01459 0.01463 1.58326 A19 2.35714 -0.00592 0.00000 -0.00337 -0.00343 2.35372 A20 1.99400 -0.00059 0.00000 -0.00159 -0.00161 1.99239 A21 2.20300 0.00090 0.00000 0.00271 0.00271 2.20571 A22 2.08608 -0.00034 0.00000 -0.00121 -0.00121 2.08487 A23 1.84012 0.00905 0.00000 0.01157 0.01169 1.85181 A24 1.94621 -0.00348 0.00000 -0.00295 -0.00297 1.94324 A25 2.23815 0.00935 0.00000 0.01824 0.01838 2.25653 A26 1.93229 -0.01581 0.00000 -0.01327 -0.01336 1.91893 A27 2.03310 0.00327 0.00000 -0.01053 -0.01087 2.02222 A28 1.73983 0.00209 0.00000 -0.00210 -0.00203 1.73780 A29 1.52290 -0.00178 0.00000 0.01913 0.01903 1.54193 A30 1.95209 0.00728 0.00000 -0.00623 -0.00654 1.94556 A31 1.78231 0.01181 0.00000 0.00431 0.00444 1.78674 A32 1.98006 -0.00530 0.00000 -0.00155 -0.00171 1.97835 A33 2.21251 0.01179 0.00000 0.00621 0.00624 2.21875 A34 1.92667 -0.01680 0.00000 -0.01281 -0.01273 1.91394 A35 2.02103 0.00413 0.00000 -0.00395 -0.00410 2.01693 A36 1.76148 0.00094 0.00000 0.00325 0.00319 1.76468 A37 1.55686 -0.00314 0.00000 0.01209 0.01207 1.56893 A38 1.94754 0.00687 0.00000 -0.00024 -0.00035 1.94720 A39 1.90972 0.00064 0.00000 0.00005 0.00007 1.90979 A40 1.90221 -0.00201 0.00000 0.00050 0.00051 1.90272 A41 1.92016 0.00029 0.00000 -0.00115 -0.00120 1.91896 A42 1.87941 0.00030 0.00000 0.00020 0.00019 1.87960 A43 1.92765 0.00025 0.00000 0.00046 0.00045 1.92810 A44 1.92406 0.00051 0.00000 -0.00003 0.00002 1.92408 A45 1.91929 0.00097 0.00000 -0.00007 -0.00009 1.91919 A46 1.91144 0.00009 0.00000 -0.00054 -0.00053 1.91090 A47 1.90099 -0.00187 0.00000 0.00015 0.00016 1.90115 A48 1.92732 0.00019 0.00000 0.00023 0.00021 1.92753 A49 1.92533 0.00018 0.00000 -0.00035 -0.00032 1.92501 A50 1.87885 0.00038 0.00000 0.00059 0.00058 1.87944 A51 1.85356 0.02837 0.00000 0.02983 0.03009 1.88366 A52 2.22453 0.00781 0.00000 -0.00666 -0.00679 2.21774 A53 2.20508 -0.03618 0.00000 -0.02318 -0.02331 2.18177 A54 1.79936 0.02426 0.00000 -0.00140 -0.00157 1.79779 A55 2.26460 0.01383 0.00000 0.03016 0.03025 2.29485 A56 2.21922 -0.03809 0.00000 -0.02876 -0.02868 2.19055 A57 1.91287 -0.02003 0.00000 -0.00237 -0.00246 1.91041 D1 -1.05050 0.00280 0.00000 -0.00264 -0.00259 -1.05309 D2 -3.13455 0.00067 0.00000 -0.01540 -0.01537 3.13326 D3 1.00693 -0.01125 0.00000 -0.00026 -0.00023 1.00670 D4 -1.43289 -0.00357 0.00000 -0.00985 -0.00979 -1.44269 D5 2.10335 0.00421 0.00000 0.00544 0.00544 2.10879 D6 0.01930 0.00208 0.00000 -0.00732 -0.00734 0.01196 D7 -2.12241 -0.00984 0.00000 0.00781 0.00781 -2.11460 D8 1.72096 -0.00216 0.00000 -0.00178 -0.00176 1.71920 D9 0.00183 -0.00027 0.00000 -0.00109 -0.00108 0.00075 D10 -3.12371 0.00140 0.00000 0.00547 0.00545 -3.11825 D11 3.13020 -0.00180 0.00000 -0.00984 -0.00982 3.12038 D12 0.00467 -0.00013 0.00000 -0.00328 -0.00329 0.00137 D13 0.97183 0.00208 0.00000 0.00248 0.00254 0.97437 D14 3.06986 -0.01332 0.00000 -0.00802 -0.00803 3.06183 D15 -1.07709 -0.00020 0.00000 0.00086 0.00093 -1.07616 D16 1.02094 -0.01560 0.00000 -0.00964 -0.00965 1.01129 D17 -0.96055 0.00951 0.00000 -0.00177 -0.00182 -0.96238 D18 -3.08143 0.00860 0.00000 -0.00166 -0.00168 -3.08312 D19 1.15121 0.00916 0.00000 -0.00215 -0.00217 1.14904 D20 1.11622 -0.00526 0.00000 -0.00158 -0.00171 1.11451 D21 -1.00467 -0.00617 0.00000 -0.00148 -0.00157 -1.00623 D22 -3.05520 -0.00561 0.00000 -0.00196 -0.00206 -3.05726 D23 -3.10867 0.00021 0.00000 0.01755 0.01750 -3.09117 D24 1.05363 -0.00071 0.00000 0.01765 0.01764 1.07127 D25 -0.99690 -0.00014 0.00000 0.01716 0.01715 -0.97975 D26 1.14493 -0.00068 0.00000 0.00106 0.00112 1.14606 D27 -0.97595 -0.00159 0.00000 0.00117 0.00127 -0.97468 D28 -3.02648 -0.00103 0.00000 0.00068 0.00077 -3.02571 D29 1.13730 -0.00401 0.00000 -0.01300 -0.01306 1.12424 D30 -2.01918 -0.00554 0.00000 -0.01904 -0.01906 -2.03824 D31 -3.12418 0.00060 0.00000 0.00242 0.00240 -3.12177 D32 0.00253 -0.00094 0.00000 -0.00363 -0.00360 -0.00106 D33 -1.00859 0.01115 0.00000 0.00120 0.00114 -1.00745 D34 2.11812 0.00961 0.00000 -0.00484 -0.00486 2.11326 D35 1.51508 0.00325 0.00000 -0.00795 -0.00802 1.50705 D36 -1.64140 0.00172 0.00000 -0.01399 -0.01402 -1.65542 D37 -1.00284 -0.00075 0.00000 0.00363 0.00355 -0.99928 D38 -3.07608 0.01460 0.00000 0.01701 0.01683 -3.05924 D39 1.10505 -0.00101 0.00000 -0.00383 -0.00373 1.10132 D40 -0.96819 0.01434 0.00000 0.00955 0.00955 -0.95864 D41 3.08577 -0.00881 0.00000 -0.00258 -0.00257 3.08320 D42 -1.14649 -0.00925 0.00000 -0.00202 -0.00201 -1.14850 D43 0.96502 -0.00972 0.00000 -0.00245 -0.00241 0.96262 D44 0.91758 0.00727 0.00000 0.01342 0.01347 0.93105 D45 2.96851 0.00683 0.00000 0.01398 0.01404 2.98254 D46 -1.20317 0.00636 0.00000 0.01355 0.01364 -1.18953 D47 -1.07588 -0.00057 0.00000 -0.00689 -0.00690 -1.08277 D48 0.97505 -0.00101 0.00000 -0.00633 -0.00633 0.96872 D49 3.08656 -0.00148 0.00000 -0.00676 -0.00673 3.07983 D50 0.88002 0.00203 0.00000 0.01316 0.01313 0.89314 D51 2.93094 0.00159 0.00000 0.01372 0.01370 2.94464 D52 -1.24073 0.00112 0.00000 0.01329 0.01330 -1.22743 D53 0.00048 0.00008 0.00000 -0.00048 -0.00053 -0.00005 D54 -0.01843 -0.00084 0.00000 -0.00231 -0.00239 -0.02082 D55 2.11115 -0.00741 0.00000 -0.00593 -0.00604 2.10511 D56 -1.93810 -0.00949 0.00000 -0.02119 -0.02121 -1.95931 D57 0.01907 0.00108 0.00000 0.00160 0.00161 0.02068 D58 0.00016 0.00016 0.00000 -0.00022 -0.00025 -0.00009 D59 2.12974 -0.00641 0.00000 -0.00385 -0.00390 2.12583 D60 -1.91951 -0.00849 0.00000 -0.01911 -0.01907 -1.93858 D61 -2.10668 0.00742 0.00000 0.00331 0.00336 -2.10333 D62 -2.12560 0.00650 0.00000 0.00149 0.00150 -2.12410 D63 0.00398 -0.00007 0.00000 -0.00214 -0.00216 0.00183 D64 2.23792 -0.00215 0.00000 -0.01740 -0.01732 2.22059 D65 1.92039 0.00913 0.00000 0.03431 0.03423 1.95463 D66 1.90148 0.00822 0.00000 0.03248 0.03238 1.93385 D67 -2.25213 0.00164 0.00000 0.02886 0.02872 -2.22340 D68 -0.01819 -0.00043 0.00000 0.01360 0.01355 -0.00464 D69 -2.04342 0.00164 0.00000 -0.00002 -0.00015 -2.04357 D70 1.09800 0.00189 0.00000 0.00239 0.00234 1.10033 D71 -0.00050 0.00068 0.00000 0.00409 0.00407 0.00356 D72 3.14091 0.00093 0.00000 0.00650 0.00656 -3.13572 D73 -2.39810 -0.00216 0.00000 -0.00849 -0.00868 -2.40677 D74 0.74332 -0.00191 0.00000 -0.00609 -0.00619 0.73713 D75 2.29820 -0.00235 0.00000 -0.02743 -0.02744 2.27076 D76 -0.84357 -0.00209 0.00000 -0.02502 -0.02496 -0.86853 D77 1.98237 -0.00003 0.00000 -0.00510 -0.00499 1.97737 D78 -1.16267 -0.00092 0.00000 -0.00649 -0.00635 -1.16903 D79 -0.00580 -0.00081 0.00000 -0.00134 -0.00141 -0.00721 D80 3.13234 -0.00169 0.00000 -0.00273 -0.00277 3.12957 D81 2.37186 0.00352 0.00000 0.00033 0.00030 2.37216 D82 -0.77318 0.00263 0.00000 -0.00106 -0.00106 -0.77424 D83 -2.27938 0.00196 0.00000 0.01487 0.01479 -2.26460 D84 0.85876 0.00107 0.00000 0.01348 0.01343 0.87219 D85 -0.00482 0.00037 0.00000 0.00396 0.00396 -0.00085 D86 2.10655 0.00124 0.00000 0.00339 0.00337 2.10992 D87 -2.10190 0.00194 0.00000 0.00404 0.00402 -2.09788 D88 -2.11482 -0.00078 0.00000 0.00435 0.00437 -2.11045 D89 -0.00346 0.00009 0.00000 0.00378 0.00378 0.00032 D90 2.07128 0.00079 0.00000 0.00443 0.00443 2.07571 D91 2.09353 -0.00163 0.00000 0.00383 0.00384 2.09738 D92 -2.07829 -0.00076 0.00000 0.00326 0.00325 -2.07504 D93 -0.00355 -0.00005 0.00000 0.00391 0.00391 0.00035 D94 0.00543 0.00119 0.00000 0.00388 0.00395 0.00938 D95 -3.13276 0.00196 0.00000 0.00521 0.00524 -3.12753 D96 -0.00311 -0.00115 0.00000 -0.00496 -0.00502 -0.00813 D97 3.13866 -0.00139 0.00000 -0.00729 -0.00732 3.13134 Item Value Threshold Converged? Maximum Force 0.239418 0.000450 NO RMS Force 0.030417 0.000300 NO Maximum Displacement 0.162785 0.001800 NO RMS Displacement 0.027426 0.001200 NO Predicted change in Energy=-8.169644D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963873 -0.666081 1.432711 2 6 0 1.043054 -1.286840 0.067742 3 6 0 1.035140 1.284666 0.053089 4 6 0 0.960251 0.676678 1.425588 5 6 0 -0.633789 -0.691664 -1.101606 6 6 0 -0.628298 0.845122 -1.103318 7 1 0 1.049344 2.405673 0.111272 8 1 0 1.051586 -2.407616 0.130536 9 6 0 2.310869 0.761754 -0.614434 10 1 0 2.367036 1.147735 -1.663659 11 1 0 3.199997 1.154276 -0.059568 12 6 0 2.314839 -0.764436 -0.606179 13 1 0 2.373389 -1.160836 -1.651338 14 1 0 3.205631 -1.147345 -0.046905 15 1 0 0.935163 -1.310717 2.315263 16 1 0 0.929226 1.329752 2.301961 17 6 0 -0.520252 1.357940 -2.540866 18 6 0 -0.527912 -1.211244 -2.523215 19 8 0 -0.448302 0.192481 -3.432513 20 1 0 -1.448128 1.316623 -0.572409 21 1 0 -1.451797 -1.160931 -0.567616 22 8 0 -0.499079 2.628388 -2.940645 23 8 0 -0.501768 -2.426641 -3.000384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501583 0.000000 3 C 2.390366 2.571560 0.000000 4 C 1.342782 2.388725 1.503001 0.000000 5 C 2.995988 2.129181 2.832759 3.286341 0.000000 6 C 3.354130 2.951281 2.073042 2.991192 1.536797 7 H 3.345023 3.692775 1.122606 2.173658 3.727936 8 H 2.176304 1.122566 3.693131 3.346397 2.702435 9 C 2.836179 2.503887 1.531832 2.448080 3.319755 10 H 3.853090 3.267695 2.177137 3.427009 3.564301 11 H 3.246667 3.260009 2.171705 2.729515 4.380783 12 C 2.447827 1.531180 2.504214 2.835454 2.990845 13 H 3.426788 2.177361 3.267486 3.852388 3.092806 14 H 2.728801 2.170102 3.261244 3.246079 4.007641 15 H 1.093288 2.250236 3.444334 2.177588 3.810490 16 H 2.177188 3.442564 2.251816 1.093389 4.255985 17 C 4.699852 4.030338 3.025429 4.288213 2.507038 18 C 4.262860 3.030958 3.912805 4.622978 1.517282 19 O 5.138265 4.082195 3.942447 5.081301 2.499849 20 H 3.710711 3.659754 2.561033 3.194028 2.230788 21 H 3.175161 2.577559 3.542749 3.628724 1.083740 22 O 5.667451 5.172772 3.622411 5.000281 3.797757 23 O 4.989991 3.619256 5.045749 5.599760 2.575448 6 7 8 9 10 6 C 0.000000 7 H 2.593267 0.000000 8 H 3.863252 4.813328 0.000000 9 C 2.980715 2.195578 3.490799 0.000000 10 H 3.062284 2.543443 4.194051 1.119379 0.000000 11 H 3.980055 2.494091 4.163998 1.119151 1.807478 12 C 3.391148 3.487952 2.199681 1.526217 2.185723 13 H 3.651619 4.192837 2.544935 2.185276 2.308613 14 H 4.448028 4.159150 2.501935 2.183425 2.929936 15 H 4.333446 4.322287 2.447401 3.843283 4.891428 16 H 3.775802 2.443594 4.324116 3.276724 4.222153 17 C 1.530098 3.255030 4.877138 3.475892 3.024915 18 C 2.500965 4.744508 3.311875 3.949031 3.832016 19 O 2.425590 4.438421 4.658915 3.984804 3.459405 20 H 1.084573 2.809061 4.540117 3.799961 3.971754 21 H 2.233691 4.408771 2.882458 4.225702 4.595077 22 O 2.563689 3.429492 6.099021 4.097730 3.469531 23 O 3.784086 5.953118 3.495129 4.875402 4.774205 11 12 13 14 15 11 H 0.000000 12 C 2.182601 0.000000 13 H 2.928611 1.119338 0.000000 14 H 2.301662 1.119338 1.807489 0.000000 15 H 4.104325 3.276699 4.221952 3.280481 0.000000 16 H 3.280856 3.842243 4.890523 4.103073 2.640510 17 C 4.476447 4.035497 3.938102 5.136000 5.729045 18 C 5.055942 3.457730 3.029894 4.480573 5.055823 19 O 5.060820 4.066792 3.600832 5.158362 6.100042 20 H 4.679149 4.300218 4.680372 5.291953 4.574018 21 H 5.220870 3.787643 3.975739 4.686465 3.745798 22 O 4.914955 4.987898 4.926622 6.029492 6.722958 23 O 5.930803 4.053198 3.418875 4.909627 5.618377 16 17 18 19 20 16 H 0.000000 17 C 5.055172 0.000000 18 C 5.644665 2.569256 0.000000 19 O 6.006261 1.469185 1.674397 0.000000 20 H 3.730147 2.176577 3.323033 3.231647 0.000000 21 H 4.484110 3.332597 2.163437 3.323607 2.477561 22 O 5.586719 1.332032 3.862364 2.485590 2.868791 23 O 6.653804 3.812421 1.305972 2.655070 4.560996 21 22 23 21 H 0.000000 22 O 4.571419 0.000000 23 O 2.902230 5.055383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.558661 0.547646 -0.794613 2 6 0 1.453485 1.248597 -0.058403 3 6 0 1.268206 -1.316186 -0.036521 4 6 0 2.462624 -0.791647 -0.783003 5 6 0 -0.425825 0.768277 -0.936411 6 6 0 -0.525407 -0.765179 -0.917911 7 1 0 1.252175 -2.438656 -0.043433 8 1 0 1.585705 2.362864 -0.091309 9 6 0 1.350884 -0.785513 1.398073 10 1 0 0.442431 -1.107845 1.967129 11 1 0 2.244354 -1.233398 1.901669 12 6 0 1.460107 0.736732 1.384671 13 1 0 0.607672 1.194761 1.947240 14 1 0 2.409083 1.062269 1.881045 15 1 0 3.352912 1.137580 -1.259826 16 1 0 3.165255 -1.496148 -1.236311 17 6 0 -1.753731 -1.191604 -0.111324 18 6 0 -1.573665 1.371069 -0.148216 19 8 0 -2.415872 0.024070 0.380827 20 1 0 -0.498940 -1.247608 -1.888921 21 1 0 -0.334081 1.224322 -1.915236 22 8 0 -2.173667 -2.435336 0.114714 23 8 0 -1.895286 2.612353 0.099447 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1073426 0.7337060 0.5468534 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 449.5953448188 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=899367. SCF Done: E(RAM1) = 0.933091920705E-01 A.U. after 14 cycles Convg = 0.6303D-08 -V/T = 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014232191 -0.009780851 -0.032255340 2 6 -0.002008861 0.000834563 0.001762757 3 6 -0.008835451 0.010169566 -0.003179408 4 6 -0.014575523 0.008693903 -0.032164619 5 6 0.053256298 0.024796382 -0.011181681 6 6 0.059405690 -0.032791763 0.000861878 7 1 -0.010611244 -0.009640529 -0.008697778 8 1 -0.013772545 0.010716523 -0.010856920 9 6 -0.025832715 -0.004316482 -0.006305028 10 1 0.000088508 -0.000064247 -0.000361923 11 1 -0.000822642 0.001269992 0.001103358 12 6 -0.026039798 0.003732336 -0.006669947 13 1 0.000231311 0.000021076 -0.000348625 14 1 -0.000777722 -0.001378791 0.001153652 15 1 -0.001924197 -0.000519392 0.000025361 16 1 -0.001791675 0.000484733 0.000041568 17 6 0.013765563 0.054382628 -0.038453072 18 6 0.011678939 -0.053302893 -0.031580573 19 8 -0.006671599 0.002246115 0.067249514 20 1 -0.002311373 0.006250571 0.011301487 21 1 -0.003827183 -0.006602956 0.010869677 22 8 -0.002234172 -0.183279417 0.040791460 23 8 -0.002157418 0.178078934 0.046894201 ------------------------------------------------------------------- Cartesian Forces: Max 0.183279417 RMS 0.037284638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.187083964 RMS 0.024842398 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 --- -0.07187 -0.05864 -0.00726 0.00036 0.00182 Eigenvalues --- 0.00300 0.00642 0.00833 0.00886 0.01119 Eigenvalues --- 0.01145 0.01282 0.01343 0.01598 0.01808 Eigenvalues --- 0.01842 0.02110 0.02330 0.02665 0.02773 Eigenvalues --- 0.03129 0.03233 0.03335 0.03762 0.04552 Eigenvalues --- 0.05140 0.05472 0.05807 0.06156 0.06525 Eigenvalues --- 0.06704 0.06799 0.07550 0.07889 0.08988 Eigenvalues --- 0.09303 0.10074 0.10165 0.10368 0.11344 Eigenvalues --- 0.15739 0.16457 0.17028 0.22717 0.24369 Eigenvalues --- 0.25689 0.26159 0.26608 0.27900 0.28032 Eigenvalues --- 0.31273 0.32269 0.32365 0.33003 0.33894 Eigenvalues --- 0.34157 0.36023 0.36645 0.38056 0.38122 Eigenvalues --- 0.40072 0.43106 0.68938 Eigenvectors required to have negative eigenvalues: R28 R26 R27 A54 A52 1 0.77418 -0.51125 0.16881 -0.16110 -0.14574 A55 A51 R16 R9 R19 1 0.14260 0.10401 -0.06370 -0.05964 0.05342 RFO step: Lambda0=2.460709103D-02 Lambda=-2.11339842D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.02915671 RMS(Int)= 0.00040511 Iteration 2 RMS(Cart)= 0.00042202 RMS(Int)= 0.00010433 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83758 -0.02775 0.00000 -0.00894 -0.00897 2.82861 R2 2.53749 0.01160 0.00000 0.00051 0.00039 2.53788 R3 2.06601 0.00038 0.00000 0.00009 0.00009 2.06611 R4 4.02357 -0.03821 0.00000 -0.06675 -0.06676 3.95681 R5 2.12134 0.00047 0.00000 0.00318 0.00314 2.12448 R6 2.89351 -0.01899 0.00000 -0.00889 -0.00894 2.88457 R7 4.87088 -0.01891 0.00000 -0.02697 -0.02699 4.84389 R8 2.84026 -0.02769 0.00000 -0.00213 -0.00219 2.83807 R9 3.91748 -0.04078 0.00000 -0.15912 -0.15913 3.75835 R10 2.12142 -0.00100 0.00000 0.00551 0.00542 2.12684 R11 2.89474 -0.01944 0.00000 -0.00417 -0.00422 2.89053 R12 4.83965 -0.02128 0.00000 -0.09632 -0.09615 4.74350 R13 2.06621 0.00037 0.00000 0.00021 0.00021 2.06641 R14 2.90413 -0.06654 0.00000 -0.01559 -0.01517 2.88896 R15 5.10686 -0.02038 0.00000 -0.03449 -0.03446 5.07240 R16 2.86725 -0.05415 0.00000 -0.03043 -0.03055 2.83670 R17 2.04797 0.02152 0.00000 0.01356 0.01360 2.06157 R18 4.90056 -0.01871 0.00000 -0.09965 -0.09961 4.80095 R19 2.89147 -0.04865 0.00000 0.00030 0.00053 2.89200 R20 2.04955 0.02267 0.00000 0.01565 0.01553 2.06507 R21 2.11532 0.00032 0.00000 0.00024 0.00024 2.11556 R22 2.11489 0.00034 0.00000 0.00000 0.00000 2.11489 R23 2.88413 -0.00161 0.00000 0.00052 0.00039 2.88452 R24 2.11524 0.00033 0.00000 0.00035 0.00035 2.11560 R25 2.11524 0.00043 0.00000 0.00064 0.00064 2.11588 R26 2.77636 -0.09584 0.00000 -0.14851 -0.14854 2.62782 R27 2.51718 -0.18708 0.00000 -0.04417 -0.04417 2.47301 R28 3.16415 -0.09207 0.00000 0.03830 0.03805 3.20220 R29 2.46793 -0.18291 0.00000 -0.05139 -0.05139 2.41654 A1 1.99184 0.00021 0.00000 0.00001 -0.00002 1.99183 A2 2.08453 -0.00042 0.00000 -0.00121 -0.00120 2.08333 A3 2.20661 0.00018 0.00000 0.00109 0.00110 2.20771 A4 1.92000 -0.01267 0.00000 -0.01699 -0.01706 1.90294 A5 1.94153 -0.00113 0.00000 -0.00072 -0.00079 1.94073 A6 1.87847 0.01309 0.00000 0.01068 0.01067 1.88914 A7 1.72423 -0.01290 0.00000 -0.01477 -0.01480 1.70943 A8 1.89341 -0.01157 0.00000 -0.01437 -0.01438 1.87903 A9 1.93793 0.00252 0.00000 0.00487 0.00483 1.94276 A10 1.64077 0.00175 0.00000 0.00902 0.00909 1.64986 A11 2.31690 -0.00548 0.00000 -0.01043 -0.01048 2.30642 A12 1.96454 -0.01363 0.00000 -0.00483 -0.00491 1.95963 A13 1.93611 -0.00164 0.00000 -0.01447 -0.01451 1.92160 A14 1.87689 0.01367 0.00000 0.00318 0.00317 1.88006 A15 1.75154 -0.01349 0.00000 -0.00797 -0.00788 1.74367 A16 1.93135 -0.01214 0.00000 -0.00085 -0.00083 1.93052 A17 1.93149 0.00162 0.00000 -0.00851 -0.00866 1.92283 A18 1.58326 0.00336 0.00000 0.01486 0.01480 1.59806 A19 2.35372 -0.00560 0.00000 0.00862 0.00862 2.36234 A20 1.99239 -0.00019 0.00000 0.00192 0.00186 1.99425 A21 2.20571 0.00036 0.00000 -0.00044 -0.00042 2.20529 A22 2.08487 -0.00020 0.00000 -0.00164 -0.00162 2.08325 A23 1.85181 0.00831 0.00000 -0.00222 -0.00207 1.84974 A24 1.94324 -0.00373 0.00000 -0.00429 -0.00444 1.93879 A25 2.25653 0.00878 0.00000 -0.00098 -0.00092 2.25561 A26 1.91893 -0.01400 0.00000 -0.00719 -0.00723 1.91171 A27 2.02222 0.00251 0.00000 -0.00057 -0.00060 2.02163 A28 1.73780 0.00141 0.00000 0.00072 0.00067 1.73848 A29 1.54193 -0.00132 0.00000 0.01088 0.01084 1.55276 A30 1.94556 0.00623 0.00000 -0.00009 -0.00009 1.94547 A31 1.78674 0.01116 0.00000 0.02009 0.02023 1.80697 A32 1.97835 -0.00534 0.00000 -0.00895 -0.00906 1.96929 A33 2.21875 0.01130 0.00000 0.02759 0.02770 2.24645 A34 1.91394 -0.01553 0.00000 -0.01750 -0.01736 1.89658 A35 2.01693 0.00347 0.00000 -0.01036 -0.01090 2.00604 A36 1.76468 0.00053 0.00000 -0.00684 -0.00681 1.75786 A37 1.56893 -0.00257 0.00000 0.01512 0.01501 1.58394 A38 1.94720 0.00611 0.00000 -0.00390 -0.00420 1.94299 A39 1.90979 0.00053 0.00000 -0.00169 -0.00167 1.90812 A40 1.90272 -0.00175 0.00000 0.00084 0.00086 1.90358 A41 1.91896 0.00042 0.00000 0.00148 0.00144 1.92039 A42 1.87960 0.00027 0.00000 0.00073 0.00072 1.88032 A43 1.92810 0.00029 0.00000 0.00085 0.00084 1.92894 A44 1.92408 0.00020 0.00000 -0.00224 -0.00221 1.92187 A45 1.91919 0.00094 0.00000 0.00033 0.00028 1.91948 A46 1.91090 0.00011 0.00000 0.00120 0.00121 1.91212 A47 1.90115 -0.00163 0.00000 -0.00161 -0.00160 1.89955 A48 1.92753 0.00026 0.00000 0.00009 0.00007 1.92760 A49 1.92501 -0.00005 0.00000 -0.00003 0.00002 1.92503 A50 1.87944 0.00032 0.00000 0.00000 -0.00001 1.87943 A51 1.88366 0.02495 0.00000 0.03490 0.03522 1.91887 A52 2.21774 0.00781 0.00000 -0.01523 -0.01539 2.20235 A53 2.18177 -0.03276 0.00000 -0.01968 -0.01984 2.16193 A54 1.79779 0.02110 0.00000 -0.00570 -0.00596 1.79184 A55 2.29485 0.01596 0.00000 0.04318 0.04330 2.33815 A56 2.19055 -0.03706 0.00000 -0.03747 -0.03735 2.15320 A57 1.91041 -0.01653 0.00000 -0.00455 -0.00474 1.90568 D1 -1.05309 0.00259 0.00000 0.01172 0.01180 -1.04129 D2 3.13326 0.00031 0.00000 0.00387 0.00389 3.13715 D3 1.00670 -0.01069 0.00000 -0.00871 -0.00868 0.99802 D4 -1.44269 -0.00335 0.00000 0.00746 0.00755 -1.43514 D5 2.10879 0.00401 0.00000 0.01682 0.01686 2.12565 D6 0.01196 0.00173 0.00000 0.00896 0.00895 0.02091 D7 -2.11460 -0.00927 0.00000 -0.00361 -0.00363 -2.11823 D8 1.71920 -0.00193 0.00000 0.01256 0.01261 1.73180 D9 0.00075 -0.00020 0.00000 0.00323 0.00323 0.00399 D10 -3.11825 0.00144 0.00000 0.01098 0.01096 -3.10729 D11 3.12038 -0.00174 0.00000 -0.00232 -0.00228 3.11810 D12 0.00137 -0.00011 0.00000 0.00543 0.00545 0.00682 D13 0.97437 0.00170 0.00000 -0.00257 -0.00240 0.97197 D14 3.06183 -0.01219 0.00000 -0.01499 -0.01478 3.04704 D15 -1.07616 -0.00014 0.00000 0.00257 0.00241 -1.07376 D16 1.01129 -0.01403 0.00000 -0.00985 -0.00998 1.00131 D17 -0.96238 0.00921 0.00000 0.00959 0.00957 -0.95281 D18 -3.08312 0.00822 0.00000 0.00850 0.00852 -3.07459 D19 1.14904 0.00871 0.00000 0.00874 0.00876 1.15780 D20 1.11451 -0.00488 0.00000 -0.01253 -0.01264 1.10187 D21 -1.00623 -0.00588 0.00000 -0.01361 -0.01368 -1.01992 D22 -3.05726 -0.00539 0.00000 -0.01337 -0.01344 -3.07070 D23 -3.09117 0.00053 0.00000 0.00052 0.00046 -3.09071 D24 1.07127 -0.00047 0.00000 -0.00057 -0.00059 1.07069 D25 -0.97975 0.00003 0.00000 -0.00032 -0.00035 -0.98010 D26 1.14606 -0.00048 0.00000 -0.01079 -0.01078 1.13528 D27 -0.97468 -0.00148 0.00000 -0.01187 -0.01183 -0.98651 D28 -3.02571 -0.00098 0.00000 -0.01163 -0.01159 -3.03730 D29 1.12424 -0.00383 0.00000 0.00306 0.00298 1.12722 D30 -2.03824 -0.00533 0.00000 -0.00409 -0.00415 -2.04239 D31 -3.12177 0.00090 0.00000 0.02211 0.02213 -3.09964 D32 -0.00106 -0.00060 0.00000 0.01496 0.01500 0.01394 D33 -1.00745 0.01062 0.00000 0.00500 0.00496 -1.00249 D34 2.11326 0.00912 0.00000 -0.00215 -0.00217 2.11109 D35 1.50705 0.00297 0.00000 0.01218 0.01219 1.51925 D36 -1.65542 0.00147 0.00000 0.00503 0.00506 -1.65036 D37 -0.99928 -0.00065 0.00000 -0.00156 -0.00158 -1.00087 D38 -3.05924 0.01361 0.00000 0.01137 0.01127 -3.04798 D39 1.10132 -0.00096 0.00000 -0.00138 -0.00145 1.09987 D40 -0.95864 0.01330 0.00000 0.01155 0.01140 -0.94724 D41 3.08320 -0.00846 0.00000 -0.00226 -0.00223 3.08097 D42 -1.14850 -0.00884 0.00000 -0.00186 -0.00182 -1.15032 D43 0.96262 -0.00943 0.00000 -0.00316 -0.00311 0.95951 D44 0.93105 0.00701 0.00000 0.00216 0.00229 0.93334 D45 2.98254 0.00663 0.00000 0.00256 0.00269 2.98523 D46 -1.18953 0.00604 0.00000 0.00125 0.00140 -1.18813 D47 -1.08277 -0.00085 0.00000 -0.02308 -0.02307 -1.10585 D48 0.96872 -0.00122 0.00000 -0.02268 -0.02267 0.94605 D49 3.07983 -0.00182 0.00000 -0.02398 -0.02396 3.05588 D50 0.89314 0.00200 0.00000 -0.00207 -0.00223 0.89092 D51 2.94464 0.00163 0.00000 -0.00167 -0.00182 2.94282 D52 -1.22743 0.00103 0.00000 -0.00298 -0.00311 -1.23054 D53 -0.00005 0.00011 0.00000 0.00082 0.00087 0.00082 D54 -0.02082 -0.00084 0.00000 -0.00134 -0.00136 -0.02219 D55 2.10511 -0.00723 0.00000 -0.00677 -0.00691 2.09820 D56 -1.95931 -0.00954 0.00000 -0.03575 -0.03566 -1.99497 D57 0.02068 0.00118 0.00000 0.00293 0.00300 0.02368 D58 -0.00009 0.00023 0.00000 0.00077 0.00076 0.00067 D59 2.12583 -0.00617 0.00000 -0.00466 -0.00478 2.12105 D60 -1.93858 -0.00848 0.00000 -0.03365 -0.03353 -1.97212 D61 -2.10333 0.00735 0.00000 0.01122 0.01129 -2.09204 D62 -2.12410 0.00641 0.00000 0.00906 0.00905 -2.11505 D63 0.00183 0.00001 0.00000 0.00363 0.00351 0.00533 D64 2.22059 -0.00230 0.00000 -0.02535 -0.02524 2.19535 D65 1.95463 0.00909 0.00000 0.01821 0.01827 1.97290 D66 1.93385 0.00814 0.00000 0.01605 0.01604 1.94989 D67 -2.22340 0.00175 0.00000 0.01062 0.01049 -2.21291 D68 -0.00464 -0.00056 0.00000 -0.01836 -0.01826 -0.02289 D69 -2.04357 0.00141 0.00000 0.00892 0.00874 -2.03482 D70 1.10033 0.00179 0.00000 0.00774 0.00760 1.10793 D71 0.00356 0.00061 0.00000 -0.00095 -0.00094 0.00263 D72 -3.13572 0.00099 0.00000 -0.00212 -0.00209 -3.13781 D73 -2.40677 -0.00219 0.00000 0.00448 0.00442 -2.40236 D74 0.73713 -0.00181 0.00000 0.00331 0.00327 0.74040 D75 2.27076 -0.00246 0.00000 -0.00765 -0.00765 2.26310 D76 -0.86853 -0.00208 0.00000 -0.00882 -0.00880 -0.87733 D77 1.97737 0.00008 0.00000 0.00314 0.00332 1.98070 D78 -1.16903 -0.00087 0.00000 -0.00012 0.00005 -1.16898 D79 -0.00721 -0.00085 0.00000 -0.00547 -0.00557 -0.01278 D80 3.12957 -0.00180 0.00000 -0.00872 -0.00884 3.12073 D81 2.37216 0.00343 0.00000 0.01254 0.01269 2.38485 D82 -0.77424 0.00248 0.00000 0.00929 0.00941 -0.76482 D83 -2.26460 0.00220 0.00000 0.02546 0.02543 -2.23917 D84 0.87219 0.00126 0.00000 0.02221 0.02215 0.89434 D85 -0.00085 0.00031 0.00000 -0.00626 -0.00626 -0.00711 D86 2.10992 0.00123 0.00000 -0.00450 -0.00451 2.10541 D87 -2.09788 0.00176 0.00000 -0.00446 -0.00446 -2.10234 D88 -2.11045 -0.00082 0.00000 -0.00567 -0.00565 -2.11610 D89 0.00032 0.00010 0.00000 -0.00390 -0.00391 -0.00358 D90 2.07571 0.00063 0.00000 -0.00386 -0.00386 2.07185 D91 2.09738 -0.00146 0.00000 -0.00569 -0.00568 2.09170 D92 -2.07504 -0.00054 0.00000 -0.00392 -0.00394 -2.07897 D93 0.00035 -0.00001 0.00000 -0.00388 -0.00389 -0.00354 D94 0.00938 0.00118 0.00000 0.00479 0.00488 0.01426 D95 -3.12753 0.00196 0.00000 0.00795 0.00805 -3.11947 D96 -0.00813 -0.00110 0.00000 -0.00247 -0.00254 -0.01066 D97 3.13134 -0.00136 0.00000 -0.00126 -0.00141 3.12993 Item Value Threshold Converged? Maximum Force 0.187084 0.000450 NO RMS Force 0.024842 0.000300 NO Maximum Displacement 0.129152 0.001800 NO RMS Displacement 0.029228 0.001200 NO Predicted change in Energy=-5.268559D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950308 -0.663253 1.423007 2 6 0 1.039486 -1.293784 0.068384 3 6 0 1.006302 1.277565 0.027721 4 6 0 0.935727 0.679514 1.403540 5 6 0 -0.610185 -0.694681 -1.073496 6 6 0 -0.591644 0.833974 -1.070117 7 1 0 1.033791 2.400681 0.095133 8 1 0 1.052851 -2.415501 0.142240 9 6 0 2.280106 0.758001 -0.640974 10 1 0 2.327490 1.137530 -1.693119 11 1 0 3.170063 1.158981 -0.093529 12 6 0 2.295638 -0.768219 -0.621482 13 1 0 2.347265 -1.172095 -1.664342 14 1 0 3.194789 -1.140428 -0.067709 15 1 0 0.928387 -1.300953 2.310837 16 1 0 0.905659 1.340116 2.274423 17 6 0 -0.474770 1.325589 -2.514665 18 6 0 -0.500505 -1.194821 -2.484590 19 8 0 -0.404903 0.240049 -3.380944 20 1 0 -1.434562 1.303850 -0.557384 21 1 0 -1.444948 -1.161088 -0.548348 22 8 0 -0.451458 2.574007 -2.906453 23 8 0 -0.474814 -2.358297 -3.014627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496838 0.000000 3 C 2.390968 2.571884 0.000000 4 C 1.342987 2.384809 1.501840 0.000000 5 C 2.944258 2.093855 2.777672 3.227068 0.000000 6 C 3.291652 2.912752 1.988832 2.911306 1.528772 7 H 3.340346 3.694566 1.125474 2.164246 3.694539 8 H 2.172845 1.124225 3.695134 3.344207 2.684198 9 C 2.836960 2.500430 1.529601 2.448173 3.263609 10 H 3.853529 3.266976 2.174037 3.425796 3.517224 11 H 3.247727 3.252942 2.170398 2.731915 4.322809 12 C 2.449666 1.526451 2.503814 2.836548 2.941688 13 H 3.426679 2.174266 3.265286 3.851337 3.053445 14 H 2.736352 2.165033 3.262709 3.252710 3.960823 15 H 1.093337 2.245215 3.444916 2.178415 3.766760 16 H 2.177244 3.438306 2.249825 1.093497 4.200803 17 C 4.635903 3.978219 2.942721 4.214172 2.485316 18 C 4.201992 2.983126 3.833389 4.549006 1.501118 19 O 5.072523 4.041876 3.832354 4.988157 2.498035 20 H 3.671382 3.641456 2.510150 3.138995 2.222633 21 H 3.141867 2.563275 3.505354 3.586823 1.090938 22 O 5.584713 5.102193 3.523521 4.908098 3.750900 23 O 4.959510 3.596005 4.966798 5.544198 2.560065 6 7 8 9 10 6 C 0.000000 7 H 2.540555 0.000000 8 H 3.838393 4.816450 0.000000 9 C 2.904631 2.189418 3.491518 0.000000 10 H 3.000270 2.543040 4.197294 1.119507 0.000000 11 H 3.899973 2.478118 4.161142 1.119154 1.808059 12 C 3.332371 3.485359 2.200302 1.526424 2.186618 13 H 3.607575 4.193530 2.546626 2.185649 2.309889 14 H 4.386360 4.151612 2.501557 2.183875 2.929720 15 H 4.277764 4.315386 2.441418 3.844428 4.892377 16 H 3.699195 2.427040 4.321173 3.275287 4.219483 17 C 1.530380 3.200410 4.836168 3.379677 2.926255 18 C 2.474884 4.683661 3.286823 3.865777 3.750179 19 O 2.393228 4.338350 4.646484 3.871044 3.334696 20 H 1.092790 2.778774 4.528826 3.755489 3.933267 21 H 2.231736 4.386846 2.879142 4.191361 4.563489 22 O 2.533672 3.353435 6.037604 3.986442 3.355324 23 O 3.739701 5.881698 3.507540 4.789063 4.671199 11 12 13 14 15 11 H 0.000000 12 C 2.181159 0.000000 13 H 2.928885 1.119526 0.000000 14 H 2.299687 1.119677 1.807910 0.000000 15 H 4.105772 3.278975 4.222780 3.289350 0.000000 16 H 3.281392 3.842315 4.889101 4.108381 2.641418 17 C 4.378866 3.955166 3.863335 5.053167 5.670366 18 C 4.972990 3.386972 2.963632 4.415820 5.004910 19 O 4.942865 3.990508 3.537697 5.083407 6.045554 20 H 4.630197 4.267549 4.653802 5.257867 4.538195 21 H 5.185355 3.761872 3.953029 4.664611 3.718497 22 O 4.798985 4.892659 4.838282 5.928795 6.643749 23 O 5.847152 3.991353 3.345814 4.861432 5.607809 16 17 18 19 20 16 H 0.000000 17 C 4.984091 0.000000 18 C 5.572380 2.520721 0.000000 19 O 5.908544 1.390582 1.694533 0.000000 20 H 3.673837 2.180051 3.290888 3.188160 0.000000 21 H 4.444031 3.315300 2.154564 3.326933 2.464976 22 O 5.495974 1.308659 3.792683 2.382156 2.845684 23 O 6.599850 3.717658 1.278779 2.624972 4.513367 21 22 23 21 H 0.000000 22 O 4.527540 0.000000 23 O 2.908093 4.933546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.545924 0.535738 -0.773604 2 6 0 1.449192 1.251279 -0.048548 3 6 0 1.216260 -1.310011 -0.037443 4 6 0 2.427152 -0.801967 -0.766247 5 6 0 -0.384013 0.773174 -0.940177 6 6 0 -0.480015 -0.752344 -0.913291 7 1 0 1.209146 -2.435462 -0.036784 8 1 0 1.599324 2.364951 -0.081375 9 6 0 1.280586 -0.782152 1.396748 10 1 0 0.356893 -1.092868 1.947695 11 1 0 2.158517 -1.242073 1.916569 12 6 0 1.412782 0.738516 1.388741 13 1 0 0.554524 1.208501 1.932656 14 1 0 2.355221 1.049167 1.907374 15 1 0 3.356443 1.114084 -1.225223 16 1 0 3.127330 -1.517311 -1.206439 17 6 0 -1.721221 -1.150953 -0.111681 18 6 0 -1.529454 1.361811 -0.168926 19 8 0 -2.368263 -0.013118 0.357772 20 1 0 -0.470083 -1.232005 -1.895135 21 1 0 -0.293243 1.226395 -1.928356 22 8 0 -2.140573 -2.371105 0.107322 23 8 0 -1.898317 2.556483 0.099355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1377970 0.7557603 0.5654964 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 453.5030672742 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=899367. SCF Done: E(RAM1) = 0.432683109040E-01 A.U. after 14 cycles Convg = 0.6178D-08 -V/T = 1.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012978619 -0.007257492 -0.027748299 2 6 -0.006935012 -0.000384166 -0.001995172 3 6 -0.017199153 0.010678198 -0.008551394 4 6 -0.013323872 0.005841788 -0.027689571 5 6 0.050959086 0.016888686 0.000253307 6 6 0.059325323 -0.022814597 0.014299894 7 1 -0.010403097 -0.009893869 -0.009028248 8 1 -0.013550131 0.011228361 -0.011112210 9 6 -0.022109286 -0.004760969 -0.005915549 10 1 0.000057459 -0.000138168 -0.000451781 11 1 -0.000596305 0.001169098 0.000852897 12 6 -0.022673002 0.003769692 -0.006488423 13 1 0.000267878 0.000043372 -0.000353702 14 1 -0.000508827 -0.001183468 0.000906811 15 1 -0.001852912 -0.000320772 0.000204107 16 1 -0.001808845 0.000258043 0.000213335 17 6 0.010975385 0.061531414 -0.016011692 18 6 0.011314978 -0.040405449 -0.033275558 19 8 -0.005135157 -0.024097517 0.039624713 20 1 0.000649450 0.004655492 0.008611377 21 1 -0.001225026 -0.004956611 0.008507291 22 8 -0.001921677 -0.145471956 0.031653785 23 8 -0.001328640 0.145620891 0.043494082 ------------------------------------------------------------------- Cartesian Forces: Max 0.145620891 RMS 0.030962951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.150545189 RMS 0.020114079 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07790 -0.05251 -0.01057 0.00036 0.00182 Eigenvalues --- 0.00301 0.00642 0.00840 0.00886 0.01119 Eigenvalues --- 0.01143 0.01266 0.01339 0.01598 0.01810 Eigenvalues --- 0.01849 0.02105 0.02331 0.02662 0.02984 Eigenvalues --- 0.03233 0.03327 0.03753 0.04392 0.05135 Eigenvalues --- 0.05459 0.05784 0.06104 0.06523 0.06694 Eigenvalues --- 0.06798 0.07056 0.07541 0.08133 0.09023 Eigenvalues --- 0.09297 0.10074 0.10353 0.11278 0.11614 Eigenvalues --- 0.15736 0.16797 0.18698 0.22725 0.24294 Eigenvalues --- 0.25693 0.26175 0.26598 0.27892 0.28028 Eigenvalues --- 0.31263 0.32269 0.32365 0.32998 0.33838 Eigenvalues --- 0.34142 0.36025 0.36644 0.38055 0.38117 Eigenvalues --- 0.42979 0.43433 0.68937 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 0.46262 0.44230 0.29582 0.27541 0.25497 R28 R26 R7 D56 D65 1 0.23272 -0.23172 0.22258 0.11081 -0.10361 RFO step: Lambda0=2.907046314D-02 Lambda=-1.64046558D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.278 Iteration 1 RMS(Cart)= 0.02426674 RMS(Int)= 0.00035152 Iteration 2 RMS(Cart)= 0.00042801 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00011896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82861 -0.02313 0.00000 -0.02818 -0.02808 2.80053 R2 2.53788 0.00942 0.00000 0.01208 0.01215 2.55003 R3 2.06611 0.00039 0.00000 0.00117 0.00117 2.06727 R4 3.95681 -0.03788 0.00000 0.12704 0.12697 4.08378 R5 2.12448 0.00074 0.00000 -0.00457 -0.00464 2.11984 R6 2.88457 -0.01536 0.00000 -0.01267 -0.01258 2.87199 R7 4.84389 -0.01901 0.00000 0.06459 0.06448 4.90837 R8 2.83807 -0.02327 0.00000 -0.02371 -0.02375 2.81431 R9 3.75835 -0.04141 0.00000 0.04140 0.04153 3.79988 R10 2.12684 0.00001 0.00000 -0.00310 -0.00305 2.12379 R11 2.89053 -0.01556 0.00000 -0.00908 -0.00913 2.88139 R12 4.74350 -0.02217 0.00000 0.01004 0.00989 4.75338 R13 2.06641 0.00038 0.00000 0.00092 0.00092 2.06733 R14 2.88896 -0.05126 0.00000 -0.05732 -0.05737 2.83159 R15 5.07240 -0.02119 0.00000 0.09765 0.09777 5.17017 R16 2.83670 -0.04015 0.00000 -0.01431 -0.01406 2.82264 R17 2.06157 0.01818 0.00000 0.00290 0.00301 2.06458 R18 4.80095 -0.02016 0.00000 0.01806 0.01801 4.81896 R19 2.89200 -0.03758 0.00000 -0.01450 -0.01471 2.87729 R20 2.06507 0.01943 0.00000 0.00556 0.00566 2.07073 R21 2.11556 0.00038 0.00000 0.00037 0.00037 2.11593 R22 2.11489 0.00036 0.00000 0.00079 0.00079 2.11569 R23 2.88452 -0.00069 0.00000 0.00022 0.00027 2.88479 R24 2.11560 0.00033 0.00000 0.00059 0.00059 2.11619 R25 2.11588 0.00043 0.00000 0.00115 0.00115 2.11703 R26 2.62782 -0.05369 0.00000 -0.00563 -0.00583 2.62199 R27 2.47301 -0.14829 0.00000 -0.10599 -0.10599 2.36702 R28 3.20220 -0.08116 0.00000 -0.15348 -0.15340 3.04880 R29 2.41654 -0.15055 0.00000 -0.08055 -0.08055 2.33599 A1 1.99183 0.00065 0.00000 0.00408 0.00415 1.99597 A2 2.08333 -0.00036 0.00000 0.00372 0.00367 2.08700 A3 2.20771 -0.00033 0.00000 -0.00760 -0.00765 2.20006 A4 1.90294 -0.01146 0.00000 -0.02222 -0.02211 1.88082 A5 1.94073 -0.00101 0.00000 0.01847 0.01799 1.95872 A6 1.88914 0.01156 0.00000 0.01890 0.01846 1.90760 A7 1.70943 -0.01157 0.00000 -0.01567 -0.01548 1.69395 A8 1.87903 -0.01057 0.00000 -0.02077 -0.02058 1.85844 A9 1.94276 0.00241 0.00000 0.01398 0.01353 1.95629 A10 1.64986 0.00185 0.00000 -0.01081 -0.01068 1.63918 A11 2.30642 -0.00525 0.00000 -0.02323 -0.02326 2.28316 A12 1.95963 -0.01213 0.00000 -0.00991 -0.00981 1.94982 A13 1.92160 -0.00143 0.00000 0.00841 0.00833 1.92993 A14 1.88006 0.01189 0.00000 0.01381 0.01354 1.89360 A15 1.74367 -0.01190 0.00000 -0.00750 -0.00738 1.73629 A16 1.93052 -0.01100 0.00000 -0.00728 -0.00711 1.92341 A17 1.92283 0.00164 0.00000 0.00573 0.00562 1.92845 A18 1.59806 0.00321 0.00000 -0.01561 -0.01561 1.58245 A19 2.36234 -0.00501 0.00000 -0.00510 -0.00504 2.35730 A20 1.99425 0.00020 0.00000 0.00499 0.00493 1.99918 A21 2.20529 -0.00014 0.00000 -0.00735 -0.00733 2.19796 A22 2.08325 -0.00009 0.00000 0.00252 0.00254 2.08579 A23 1.84974 0.00688 0.00000 -0.00426 -0.00444 1.84530 A24 1.93879 -0.00493 0.00000 0.00065 0.00059 1.93938 A25 2.25561 0.00751 0.00000 -0.01189 -0.01198 2.24363 A26 1.91171 -0.00972 0.00000 -0.01180 -0.01170 1.90001 A27 2.02163 0.00135 0.00000 0.02347 0.02330 2.04493 A28 1.73848 -0.00086 0.00000 0.00970 0.00953 1.74801 A29 1.55276 -0.00034 0.00000 -0.02832 -0.02814 1.52462 A30 1.94547 0.00439 0.00000 0.02124 0.02087 1.96634 A31 1.80697 0.01031 0.00000 0.01099 0.01094 1.81792 A32 1.96929 -0.00565 0.00000 -0.00354 -0.00351 1.96579 A33 2.24645 0.01080 0.00000 0.01004 0.01000 2.25644 A34 1.89658 -0.01278 0.00000 -0.01618 -0.01617 1.88041 A35 2.00604 0.00211 0.00000 0.01529 0.01529 2.02132 A36 1.75786 -0.00069 0.00000 0.00166 0.00170 1.75956 A37 1.58394 -0.00182 0.00000 -0.02171 -0.02166 1.56228 A38 1.94299 0.00477 0.00000 0.01299 0.01304 1.95604 A39 1.90812 0.00036 0.00000 0.00038 0.00042 1.90854 A40 1.90358 -0.00147 0.00000 -0.00305 -0.00304 1.90054 A41 1.92039 0.00060 0.00000 0.00436 0.00426 1.92466 A42 1.88032 0.00026 0.00000 0.00014 0.00012 1.88044 A43 1.92894 0.00045 0.00000 0.00005 0.00010 1.92905 A44 1.92187 -0.00023 0.00000 -0.00201 -0.00202 1.91985 A45 1.91948 0.00082 0.00000 0.00354 0.00359 1.92307 A46 1.91212 0.00014 0.00000 0.00086 0.00082 1.91293 A47 1.89955 -0.00134 0.00000 -0.00268 -0.00267 1.89688 A48 1.92760 0.00044 0.00000 0.00017 0.00019 1.92779 A49 1.92503 -0.00034 0.00000 -0.00164 -0.00169 1.92334 A50 1.87943 0.00023 0.00000 -0.00038 -0.00037 1.87906 A51 1.91887 0.01886 0.00000 0.00149 0.00113 1.92000 A52 2.20235 0.00711 0.00000 0.02689 0.02707 2.22943 A53 2.16193 -0.02598 0.00000 -0.02839 -0.02821 2.13373 A54 1.79184 0.01971 0.00000 0.03086 0.03123 1.82307 A55 2.33815 0.01535 0.00000 0.00374 0.00355 2.34170 A56 2.15320 -0.03506 0.00000 -0.03459 -0.03478 2.11841 A57 1.90568 -0.01609 0.00000 -0.00429 -0.00444 1.90123 D1 -1.04129 0.00243 0.00000 0.00529 0.00519 -1.03610 D2 3.13715 0.00014 0.00000 0.02088 0.02112 -3.12492 D3 0.99802 -0.00998 0.00000 -0.02105 -0.02126 0.97675 D4 -1.43514 -0.00280 0.00000 0.00626 0.00630 -1.42883 D5 2.12565 0.00377 0.00000 -0.00280 -0.00291 2.12274 D6 0.02091 0.00148 0.00000 0.01280 0.01302 0.03393 D7 -2.11823 -0.00865 0.00000 -0.02913 -0.02936 -2.14759 D8 1.73180 -0.00147 0.00000 -0.00182 -0.00179 1.73001 D9 0.00399 -0.00002 0.00000 0.00137 0.00135 0.00533 D10 -3.10729 0.00151 0.00000 -0.00459 -0.00455 -3.11184 D11 3.11810 -0.00147 0.00000 0.01034 0.01027 3.12837 D12 0.00682 0.00006 0.00000 0.00438 0.00437 0.01120 D13 0.97197 0.00115 0.00000 -0.00109 -0.00096 0.97101 D14 3.04704 -0.00906 0.00000 -0.01744 -0.01728 3.02976 D15 -1.07376 -0.00059 0.00000 -0.00014 -0.00027 -1.07403 D16 1.00131 -0.01080 0.00000 -0.01650 -0.01659 0.98473 D17 -0.95281 0.00891 0.00000 0.02203 0.02223 -0.93057 D18 -3.07459 0.00775 0.00000 0.01900 0.01916 -3.05544 D19 1.15780 0.00817 0.00000 0.02051 0.02068 1.17848 D20 1.10187 -0.00415 0.00000 -0.00533 -0.00529 1.09658 D21 -1.01992 -0.00531 0.00000 -0.00836 -0.00836 -1.02828 D22 -3.07070 -0.00490 0.00000 -0.00685 -0.00684 -3.07754 D23 -3.09071 0.00085 0.00000 -0.02269 -0.02279 -3.11350 D24 1.07069 -0.00031 0.00000 -0.02572 -0.02587 1.04482 D25 -0.98010 0.00011 0.00000 -0.02421 -0.02434 -1.00445 D26 1.13528 -0.00030 0.00000 -0.00087 -0.00081 1.13447 D27 -0.98651 -0.00146 0.00000 -0.00390 -0.00388 -0.99039 D28 -3.03730 -0.00105 0.00000 -0.00239 -0.00236 -3.03966 D29 1.12722 -0.00349 0.00000 0.01356 0.01365 1.14086 D30 -2.04239 -0.00491 0.00000 0.01888 0.01894 -2.02345 D31 -3.09964 0.00144 0.00000 -0.00073 -0.00076 -3.10040 D32 0.01394 0.00003 0.00000 0.00459 0.00453 0.01847 D33 -1.00249 0.00984 0.00000 0.01953 0.01960 -0.98289 D34 2.11109 0.00842 0.00000 0.02485 0.02489 2.13598 D35 1.51925 0.00282 0.00000 0.01733 0.01735 1.53660 D36 -1.65036 0.00141 0.00000 0.02264 0.02264 -1.62772 D37 -1.00087 -0.00036 0.00000 -0.00463 -0.00458 -1.00545 D38 -3.04798 0.01144 0.00000 0.00977 0.00986 -3.03812 D39 1.09987 -0.00104 0.00000 0.00121 0.00115 1.10102 D40 -0.94724 0.01075 0.00000 0.01561 0.01558 -0.93165 D41 3.08097 -0.00774 0.00000 -0.01348 -0.01355 3.06742 D42 -1.15032 -0.00807 0.00000 -0.01485 -0.01491 -1.16523 D43 0.95951 -0.00891 0.00000 -0.01655 -0.01667 0.94283 D44 0.93334 0.00635 0.00000 -0.00572 -0.00577 0.92756 D45 2.98523 0.00602 0.00000 -0.00709 -0.00713 2.97810 D46 -1.18813 0.00518 0.00000 -0.00879 -0.00890 -1.19702 D47 -1.10585 -0.00127 0.00000 0.00849 0.00849 -1.09735 D48 0.94605 -0.00160 0.00000 0.00712 0.00713 0.95319 D49 3.05588 -0.00244 0.00000 0.00542 0.00537 3.06125 D50 0.89092 0.00184 0.00000 -0.01456 -0.01448 0.87644 D51 2.94282 0.00151 0.00000 -0.01593 -0.01584 2.92698 D52 -1.23054 0.00067 0.00000 -0.01763 -0.01761 -1.24815 D53 0.00082 0.00023 0.00000 0.00106 0.00107 0.00189 D54 -0.02219 -0.00074 0.00000 0.00218 0.00220 -0.01999 D55 2.09820 -0.00690 0.00000 -0.00489 -0.00494 2.09325 D56 -1.99497 -0.00934 0.00000 0.01068 0.01063 -1.98434 D57 0.02368 0.00145 0.00000 -0.00027 -0.00020 0.02348 D58 0.00067 0.00047 0.00000 0.00085 0.00093 0.00161 D59 2.12105 -0.00568 0.00000 -0.00621 -0.00620 2.11485 D60 -1.97212 -0.00813 0.00000 0.00936 0.00937 -1.96275 D61 -2.09204 0.00734 0.00000 0.00904 0.00902 -2.08302 D62 -2.11505 0.00636 0.00000 0.01016 0.01015 -2.10490 D63 0.00533 0.00021 0.00000 0.00309 0.00301 0.00834 D64 2.19535 -0.00223 0.00000 0.01866 0.01858 2.21393 D65 1.97290 0.00872 0.00000 -0.02888 -0.02894 1.94397 D66 1.94989 0.00774 0.00000 -0.02776 -0.02781 1.92209 D67 -2.21291 0.00158 0.00000 -0.03483 -0.03495 -2.24786 D68 -0.02289 -0.00086 0.00000 -0.01925 -0.01937 -0.04227 D69 -2.03482 0.00089 0.00000 0.00624 0.00623 -2.02859 D70 1.10793 0.00129 0.00000 0.00389 0.00391 1.11184 D71 0.00263 0.00046 0.00000 -0.00579 -0.00590 -0.00328 D72 -3.13781 0.00085 0.00000 -0.00814 -0.00822 3.13716 D73 -2.40236 -0.00200 0.00000 0.00962 0.00962 -2.39274 D74 0.74040 -0.00160 0.00000 0.00727 0.00730 0.74769 D75 2.26310 -0.00210 0.00000 0.03263 0.03258 2.29568 D76 -0.87733 -0.00171 0.00000 0.03027 0.03026 -0.84707 D77 1.98070 0.00048 0.00000 0.00357 0.00354 1.98423 D78 -1.16898 -0.00046 0.00000 0.00288 0.00288 -1.16609 D79 -0.01278 -0.00110 0.00000 0.00206 0.00199 -0.01079 D80 3.12073 -0.00204 0.00000 0.00137 0.00134 3.12207 D81 2.38485 0.00351 0.00000 0.00520 0.00514 2.38999 D82 -0.76482 0.00257 0.00000 0.00451 0.00449 -0.76033 D83 -2.23917 0.00231 0.00000 -0.01502 -0.01506 -2.25423 D84 0.89434 0.00137 0.00000 -0.01570 -0.01571 0.87863 D85 -0.00711 0.00021 0.00000 -0.00497 -0.00491 -0.01203 D86 2.10541 0.00121 0.00000 -0.00147 -0.00141 2.10400 D87 -2.10234 0.00156 0.00000 -0.00286 -0.00281 -2.10515 D88 -2.11610 -0.00092 0.00000 -0.00832 -0.00831 -2.12441 D89 -0.00358 0.00008 0.00000 -0.00482 -0.00481 -0.00839 D90 2.07185 0.00043 0.00000 -0.00621 -0.00621 2.06564 D91 2.09170 -0.00137 0.00000 -0.00726 -0.00726 2.08444 D92 -2.07897 -0.00037 0.00000 -0.00375 -0.00376 -2.08273 D93 -0.00354 -0.00003 0.00000 -0.00514 -0.00516 -0.00869 D94 0.01426 0.00131 0.00000 -0.00559 -0.00560 0.00866 D95 -3.11947 0.00205 0.00000 -0.00523 -0.00529 -3.12477 D96 -0.01066 -0.00105 0.00000 0.00722 0.00725 -0.00341 D97 3.12993 -0.00135 0.00000 0.00928 0.00923 3.13916 Item Value Threshold Converged? Maximum Force 0.150545 0.000450 NO RMS Force 0.020114 0.000300 NO Maximum Displacement 0.190899 0.001800 NO RMS Displacement 0.024172 0.001200 NO Predicted change in Energy=-4.140036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957317 -0.669823 1.424397 2 6 0 1.069820 -1.303493 0.089457 3 6 0 1.015454 1.274776 0.037449 4 6 0 0.932460 0.679143 1.399894 5 6 0 -0.630771 -0.672544 -1.085280 6 6 0 -0.601170 0.825505 -1.070719 7 1 0 1.032640 2.396910 0.097308 8 1 0 1.070073 -2.423624 0.150114 9 6 0 2.279164 0.756984 -0.640670 10 1 0 2.316159 1.134432 -1.694189 11 1 0 3.172328 1.162897 -0.101286 12 6 0 2.304431 -0.769201 -0.617679 13 1 0 2.345630 -1.175661 -1.660335 14 1 0 3.214463 -1.132870 -0.074887 15 1 0 0.919226 -1.298341 2.318964 16 1 0 0.880509 1.336268 2.272983 17 6 0 -0.474393 1.301040 -2.511585 18 6 0 -0.513929 -1.144140 -2.497730 19 8 0 -0.413162 0.210842 -3.367663 20 1 0 -1.430694 1.314073 -0.547329 21 1 0 -1.444971 -1.160646 -0.544490 22 8 0 -0.435671 2.481490 -2.928690 23 8 0 -0.484840 -2.257278 -3.034529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481979 0.000000 3 C 2.389242 2.579367 0.000000 4 C 1.349418 2.380538 1.489270 0.000000 5 C 2.969934 2.161044 2.786149 3.232156 0.000000 6 C 3.300075 2.944630 2.010809 2.911593 1.498412 7 H 3.342409 3.700598 1.123861 2.158123 3.686054 8 H 2.170789 1.121772 3.700519 3.347842 2.735936 9 C 2.836822 2.498232 1.524767 2.446134 3.272452 10 H 3.850632 3.267756 2.170275 3.419833 3.510032 11 H 3.254666 3.246537 2.164225 2.739447 4.335971 12 C 2.448401 1.519794 2.503697 2.837359 2.973786 13 H 3.420359 2.169286 3.264426 3.847382 3.072910 14 H 2.748995 2.157687 3.262670 3.265870 4.002326 15 H 1.093954 2.234593 3.440277 2.180667 3.792491 16 H 2.179541 3.431030 2.240448 1.093982 4.194904 17 C 4.628829 3.991692 2.952610 4.203054 2.440048 18 C 4.215759 3.037629 3.823258 4.539590 1.493677 19 O 5.061386 4.055135 3.842874 4.975902 2.457030 20 H 3.677791 3.675557 2.515383 3.127189 2.208147 21 H 3.144585 2.597397 3.510503 3.580172 1.092529 22 O 5.551627 5.069695 3.515665 4.884350 3.658436 23 O 4.947914 3.617452 4.915621 5.504127 2.516397 6 7 8 9 10 6 C 0.000000 7 H 2.550086 0.000000 8 H 3.852314 4.820968 0.000000 9 C 2.913068 2.188102 3.493351 0.000000 10 H 2.999160 2.539829 4.196897 1.119704 0.000000 11 H 3.910617 2.478002 4.164830 1.119572 1.808639 12 C 3.345273 3.486104 2.202331 1.526567 2.186968 13 H 3.610532 4.192435 2.542082 2.186150 2.310529 14 H 4.402950 4.153234 2.512982 2.183218 2.927413 15 H 4.279285 4.313178 2.448045 3.851392 4.896448 16 H 3.692776 2.425216 4.321955 3.283471 4.223776 17 C 1.522597 3.205994 4.831474 3.373188 2.912572 18 C 2.433819 4.654582 3.340242 3.855427 3.721152 19 O 2.385185 4.344566 4.638442 3.870837 3.332075 20 H 1.095785 2.766967 4.550894 3.752613 3.922558 21 H 2.221196 4.382542 2.898799 4.189957 4.553602 22 O 2.494340 3.364484 5.983848 3.947060 3.303199 23 O 3.656998 5.811421 3.547869 4.738782 4.598456 11 12 13 14 15 11 H 0.000000 12 C 2.180117 0.000000 13 H 2.929661 1.119838 0.000000 14 H 2.296306 1.120284 1.808410 0.000000 15 H 4.122108 3.289780 4.229006 3.320544 0.000000 16 H 3.304489 3.849218 4.891560 4.129949 2.635295 17 C 4.373465 3.949006 3.848533 5.046690 5.659785 18 C 4.965265 3.408567 2.979816 4.446482 5.027748 19 O 4.942809 3.988510 3.528214 5.080118 6.032463 20 H 4.627053 4.277399 4.658130 5.271453 4.534586 21 H 5.187941 3.770491 3.951454 4.683121 3.715879 22 O 4.769754 4.839000 4.766457 5.876331 6.607627 23 O 5.803136 3.979393 3.327141 4.869149 5.617014 16 17 18 19 20 16 H 0.000000 17 C 4.972836 0.000000 18 C 5.554870 2.445540 0.000000 19 O 5.895511 1.387498 1.613355 0.000000 20 H 3.646411 2.184715 3.269148 3.194804 0.000000 21 H 4.424997 3.297178 2.163852 3.303924 2.474762 22 O 5.486462 1.252572 3.651992 2.312801 2.832633 23 O 6.553429 3.596555 1.236153 2.491532 4.453689 21 22 23 21 H 0.000000 22 O 4.468585 0.000000 23 O 2.885264 4.740205 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.548145 0.554931 -0.772989 2 6 0 1.477554 1.265764 -0.034874 3 6 0 1.237292 -1.302387 -0.037794 4 6 0 2.426533 -0.788995 -0.772682 5 6 0 -0.409937 0.750165 -0.952287 6 6 0 -0.480913 -0.746259 -0.922014 7 1 0 1.224489 -2.426162 -0.043115 8 1 0 1.603924 2.379762 -0.072442 9 6 0 1.287998 -0.775905 1.392298 10 1 0 0.360742 -1.089261 1.936119 11 1 0 2.163313 -1.236073 1.917189 12 6 0 1.420075 0.744938 1.391734 13 1 0 0.555603 1.213022 1.928039 14 1 0 2.356830 1.052054 1.923906 15 1 0 3.352422 1.128526 -1.242948 16 1 0 3.121287 -1.496600 -1.234646 17 6 0 -1.709703 -1.136125 -0.111840 18 6 0 -1.556751 1.303892 -0.171726 19 8 0 -2.356798 0.002345 0.346749 20 1 0 -0.455549 -1.244977 -1.897402 21 1 0 -0.298111 1.224556 -1.930074 22 8 0 -2.132636 -2.289564 0.132384 23 8 0 -1.938904 2.446598 0.104419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1825290 0.7504679 0.5740896 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 455.7737967051 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=899367. SCF Done: E(RAM1) = 0.943335192710E-02 A.U. after 13 cycles Convg = 0.9696D-08 -V/T = 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012231419 -0.001781906 -0.023153107 2 6 -0.007096446 -0.001937980 -0.003652519 3 6 -0.016360598 0.012753237 -0.009612057 4 6 -0.012570400 0.000255222 -0.022984644 5 6 0.045120242 0.005328061 0.010114543 6 6 0.052746755 -0.012971679 0.021270683 7 1 -0.009990167 -0.009054646 -0.008852646 8 1 -0.012930139 0.010532359 -0.010720511 9 6 -0.019979312 -0.005182321 -0.006625402 10 1 0.000157203 -0.000255926 -0.000459588 11 1 -0.000385004 0.001152630 0.000652016 12 6 -0.020685413 0.003884513 -0.007154093 13 1 0.000345350 0.000140927 -0.000367063 14 1 -0.000269305 -0.001134826 0.000684849 15 1 -0.002278119 -0.000044106 0.000342807 16 1 -0.002265493 -0.000013469 0.000319892 17 6 0.009835985 0.008419909 0.006363810 18 6 0.011307618 0.021537386 -0.014839353 19 8 -0.004333626 -0.039771381 0.032014218 20 1 0.002481834 0.004499022 0.007494953 21 1 0.000863937 -0.004621029 0.007657655 22 8 -0.001344479 -0.061708781 0.008990817 23 8 -0.000139005 0.069974785 0.012514740 ------------------------------------------------------------------- Cartesian Forces: Max 0.069974785 RMS 0.017823426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075344560 RMS 0.012575784 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08579 -0.06166 -0.04013 0.00036 0.00182 Eigenvalues --- 0.00299 0.00641 0.00845 0.00886 0.01103 Eigenvalues --- 0.01120 0.01210 0.01328 0.01598 0.01810 Eigenvalues --- 0.01846 0.02105 0.02329 0.02659 0.02955 Eigenvalues --- 0.03233 0.03284 0.03752 0.04109 0.05131 Eigenvalues --- 0.05418 0.05771 0.05942 0.06521 0.06679 Eigenvalues --- 0.06797 0.07005 0.07573 0.08310 0.09285 Eigenvalues --- 0.09534 0.10075 0.10349 0.11203 0.11570 Eigenvalues --- 0.15735 0.16815 0.18456 0.22572 0.25145 Eigenvalues --- 0.26002 0.26591 0.26614 0.27888 0.28025 Eigenvalues --- 0.31268 0.32269 0.32365 0.33014 0.33912 Eigenvalues --- 0.34229 0.36027 0.36644 0.38055 0.38114 Eigenvalues --- 0.43050 0.68875 0.71556 Eigenvectors required to have negative eigenvalues: R28 R9 R18 R12 A54 1 0.59045 0.43182 0.29919 0.29287 -0.13185 R26 R29 A56 D56 D60 1 -0.12814 -0.11996 0.11576 0.10092 0.09848 RFO step: Lambda0=4.939171163D-02 Lambda=-9.42439042D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.298 Iteration 1 RMS(Cart)= 0.02272284 RMS(Int)= 0.00029745 Iteration 2 RMS(Cart)= 0.00031163 RMS(Int)= 0.00013547 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80053 -0.01731 0.00000 0.00155 0.00160 2.80213 R2 2.55003 0.00637 0.00000 0.00230 0.00249 2.55252 R3 2.06727 0.00038 0.00000 -0.00023 -0.00023 2.06705 R4 4.08378 -0.03569 0.00000 -0.15409 -0.15437 3.92941 R5 2.11984 0.00139 0.00000 0.00480 0.00462 2.12446 R6 2.87199 -0.01225 0.00000 0.00190 0.00188 2.87388 R7 4.90837 -0.01845 0.00000 -0.09784 -0.09756 4.81081 R8 2.81431 -0.01764 0.00000 -0.01351 -0.01340 2.80091 R9 3.79988 -0.03865 0.00000 0.09817 0.09792 3.89780 R10 2.12379 0.00065 0.00000 -0.00241 -0.00253 2.12126 R11 2.88139 -0.01245 0.00000 -0.01010 -0.01010 2.87130 R12 4.75338 -0.02119 0.00000 0.07534 0.07528 4.82867 R13 2.06733 0.00035 0.00000 0.00002 0.00002 2.06735 R14 2.83159 -0.03505 0.00000 -0.01723 -0.01735 2.81424 R15 5.17017 -0.02058 0.00000 -0.12861 -0.12844 5.04173 R16 2.82264 -0.02636 0.00000 -0.00120 -0.00117 2.82147 R17 2.06458 0.01534 0.00000 0.01188 0.01166 2.07624 R18 4.81896 -0.01940 0.00000 0.08784 0.08804 4.90700 R19 2.87729 -0.02680 0.00000 -0.02381 -0.02381 2.85348 R20 2.07073 0.01662 0.00000 0.00626 0.00624 2.07698 R21 2.11593 0.00035 0.00000 0.00034 0.00034 2.11628 R22 2.11569 0.00042 0.00000 0.00063 0.00063 2.11632 R23 2.88479 0.00040 0.00000 0.00101 0.00098 2.88577 R24 2.11619 0.00030 0.00000 -0.00022 -0.00022 2.11596 R25 2.11703 0.00048 0.00000 -0.00062 -0.00062 2.11641 R26 2.62199 -0.03098 0.00000 0.01246 0.01242 2.63441 R27 2.36702 -0.06119 0.00000 -0.04960 -0.04960 2.31742 R28 3.04880 -0.07534 0.00000 0.00679 0.00676 3.05556 R29 2.33599 -0.06845 0.00000 -0.05140 -0.05140 2.28459 A1 1.99597 0.00147 0.00000 0.00053 0.00073 1.99670 A2 2.08700 -0.00041 0.00000 -0.00146 -0.00157 2.08544 A3 2.20006 -0.00109 0.00000 0.00081 0.00070 2.20077 A4 1.88082 -0.01048 0.00000 0.01777 0.01776 1.89858 A5 1.95872 -0.00063 0.00000 -0.01887 -0.01900 1.93972 A6 1.90760 0.00979 0.00000 -0.00500 -0.00558 1.90201 A7 1.69395 -0.01043 0.00000 0.00805 0.00809 1.70204 A8 1.85844 -0.00950 0.00000 0.01700 0.01709 1.87553 A9 1.95629 0.00254 0.00000 -0.01396 -0.01417 1.94212 A10 1.63918 0.00148 0.00000 0.00048 0.00048 1.63966 A11 2.28316 -0.00490 0.00000 0.02673 0.02680 2.30995 A12 1.94982 -0.01116 0.00000 -0.02020 -0.02027 1.92955 A13 1.92993 -0.00085 0.00000 0.01429 0.01405 1.94398 A14 1.89360 0.01020 0.00000 0.01307 0.01252 1.90612 A15 1.73629 -0.01066 0.00000 -0.01423 -0.01440 1.72189 A16 1.92341 -0.00994 0.00000 -0.02333 -0.02321 1.90020 A17 1.92845 0.00201 0.00000 0.01546 0.01525 1.94370 A18 1.58245 0.00257 0.00000 0.00347 0.00359 1.58605 A19 2.35730 -0.00468 0.00000 -0.02759 -0.02747 2.32983 A20 1.99918 0.00101 0.00000 -0.00410 -0.00384 1.99534 A21 2.19796 -0.00085 0.00000 0.00219 0.00206 2.20003 A22 2.08579 -0.00020 0.00000 0.00193 0.00180 2.08759 A23 1.84530 0.00520 0.00000 0.02794 0.02797 1.87327 A24 1.93938 -0.00491 0.00000 -0.00857 -0.00869 1.93070 A25 2.24363 0.00608 0.00000 0.03841 0.03864 2.28227 A26 1.90001 -0.00784 0.00000 -0.00007 -0.00016 1.89985 A27 2.04493 0.00123 0.00000 -0.02146 -0.02191 2.02302 A28 1.74801 -0.00142 0.00000 -0.01699 -0.01724 1.73076 A29 1.52462 0.00019 0.00000 0.01437 0.01435 1.53897 A30 1.96634 0.00384 0.00000 -0.01442 -0.01476 1.95158 A31 1.81792 0.00861 0.00000 -0.01952 -0.01966 1.79825 A32 1.96579 -0.00538 0.00000 0.00245 0.00255 1.96834 A33 2.25644 0.00940 0.00000 -0.02869 -0.02872 2.22773 A34 1.88041 -0.01105 0.00000 0.00959 0.00965 1.89007 A35 2.02132 0.00204 0.00000 0.00923 0.00890 2.03022 A36 1.75956 -0.00098 0.00000 0.00747 0.00749 1.76705 A37 1.56228 -0.00146 0.00000 -0.00448 -0.00446 1.55783 A38 1.95604 0.00424 0.00000 0.00668 0.00651 1.96255 A39 1.90854 0.00026 0.00000 0.00261 0.00255 1.91109 A40 1.90054 -0.00144 0.00000 -0.00087 -0.00095 1.89959 A41 1.92466 0.00108 0.00000 -0.00345 -0.00320 1.92146 A42 1.88044 0.00027 0.00000 -0.00037 -0.00033 1.88011 A43 1.92905 0.00067 0.00000 0.00017 0.00013 1.92917 A44 1.91985 -0.00089 0.00000 0.00198 0.00187 1.92172 A45 1.92307 0.00129 0.00000 -0.00016 0.00007 1.92314 A46 1.91293 0.00000 0.00000 -0.00190 -0.00198 1.91095 A47 1.89688 -0.00125 0.00000 0.00120 0.00115 1.89803 A48 1.92779 0.00070 0.00000 0.00087 0.00086 1.92865 A49 1.92334 -0.00103 0.00000 -0.00133 -0.00145 1.92188 A50 1.87906 0.00024 0.00000 0.00133 0.00137 1.88044 A51 1.92000 0.01086 0.00000 0.00109 0.00108 1.92108 A52 2.22943 0.00888 0.00000 0.00859 0.00859 2.23802 A53 2.13373 -0.01975 0.00000 -0.00966 -0.00965 2.12407 A54 1.82307 0.01725 0.00000 -0.00149 -0.00146 1.82161 A55 2.34170 0.01377 0.00000 0.01183 0.01181 2.35351 A56 2.11841 -0.03103 0.00000 -0.01034 -0.01036 2.10805 A57 1.90123 -0.00924 0.00000 -0.00906 -0.00911 1.89212 D1 -1.03610 0.00150 0.00000 -0.02313 -0.02321 -1.05932 D2 -3.12492 -0.00015 0.00000 -0.03135 -0.03131 3.12696 D3 0.97675 -0.01027 0.00000 0.00391 0.00381 0.98057 D4 -1.42883 -0.00309 0.00000 -0.03071 -0.03082 -1.45966 D5 2.12274 0.00304 0.00000 -0.01640 -0.01644 2.10630 D6 0.03393 0.00139 0.00000 -0.02462 -0.02454 0.00938 D7 -2.14759 -0.00874 0.00000 0.01063 0.01058 -2.13701 D8 1.73001 -0.00156 0.00000 -0.02398 -0.02406 1.70595 D9 0.00533 -0.00007 0.00000 -0.00598 -0.00598 -0.00065 D10 -3.11184 0.00168 0.00000 -0.00690 -0.00689 -3.11873 D11 3.12837 -0.00171 0.00000 -0.01324 -0.01330 3.11507 D12 0.01120 0.00004 0.00000 -0.01417 -0.01420 -0.00301 D13 0.97101 0.00071 0.00000 0.00721 0.00727 0.97828 D14 3.02976 -0.00816 0.00000 0.01903 0.01895 3.04871 D15 -1.07403 -0.00059 0.00000 -0.00451 -0.00442 -1.07845 D16 0.98473 -0.00946 0.00000 0.00731 0.00726 0.99199 D17 -0.93057 0.00951 0.00000 -0.00949 -0.00944 -0.94001 D18 -3.05544 0.00780 0.00000 -0.00924 -0.00926 -3.06470 D19 1.17848 0.00824 0.00000 -0.01046 -0.01046 1.16803 D20 1.09658 -0.00296 0.00000 0.01793 0.01790 1.11449 D21 -1.02828 -0.00466 0.00000 0.01818 0.01808 -1.01020 D22 -3.07754 -0.00423 0.00000 0.01696 0.01689 -3.06066 D23 -3.11350 0.00125 0.00000 0.02857 0.02854 -3.08496 D24 1.04482 -0.00045 0.00000 0.02882 0.02871 1.07354 D25 -1.00445 -0.00002 0.00000 0.02760 0.02752 -0.97693 D26 1.13447 0.00026 0.00000 0.02044 0.02075 1.15522 D27 -0.99039 -0.00144 0.00000 0.02069 0.02093 -0.96947 D28 -3.03966 -0.00100 0.00000 0.01946 0.01973 -3.01993 D29 1.14086 -0.00253 0.00000 -0.03058 -0.03056 1.11030 D30 -2.02345 -0.00417 0.00000 -0.02971 -0.02971 -2.05316 D31 -3.10040 0.00165 0.00000 -0.03365 -0.03378 -3.13417 D32 0.01847 0.00001 0.00000 -0.03278 -0.03292 -0.01445 D33 -0.98289 0.01016 0.00000 0.00271 0.00280 -0.98009 D34 2.13598 0.00852 0.00000 0.00358 0.00366 2.13964 D35 1.53660 0.00317 0.00000 -0.03468 -0.03463 1.50196 D36 -1.62772 0.00153 0.00000 -0.03381 -0.03378 -1.66149 D37 -1.00545 0.00005 0.00000 0.00886 0.00870 -0.99674 D38 -3.03812 0.01073 0.00000 0.00780 0.00760 -3.03051 D39 1.10102 -0.00123 0.00000 -0.00392 -0.00381 1.09720 D40 -0.93165 0.00945 0.00000 -0.00498 -0.00491 -0.93657 D41 3.06742 -0.00779 0.00000 -0.00833 -0.00840 3.05902 D42 -1.16523 -0.00815 0.00000 -0.00780 -0.00789 -1.17312 D43 0.94283 -0.00948 0.00000 -0.00804 -0.00816 0.93467 D44 0.92756 0.00568 0.00000 0.02294 0.02306 0.95063 D45 2.97810 0.00533 0.00000 0.02348 0.02357 3.00167 D46 -1.19702 0.00399 0.00000 0.02324 0.02330 -1.17372 D47 -1.09735 -0.00105 0.00000 0.02727 0.02744 -1.06991 D48 0.95319 -0.00140 0.00000 0.02781 0.02795 0.98113 D49 3.06125 -0.00274 0.00000 0.02757 0.02768 3.08892 D50 0.87644 0.00178 0.00000 0.02928 0.02908 0.90552 D51 2.92698 0.00142 0.00000 0.02982 0.02959 2.95656 D52 -1.24815 0.00009 0.00000 0.02958 0.02932 -1.21883 D53 0.00189 0.00029 0.00000 -0.00163 -0.00161 0.00028 D54 -0.01999 -0.00067 0.00000 -0.00204 -0.00203 -0.02202 D55 2.09325 -0.00673 0.00000 -0.00428 -0.00428 2.08897 D56 -1.98434 -0.00874 0.00000 0.01967 0.01976 -1.96458 D57 0.02348 0.00149 0.00000 0.00016 0.00023 0.02372 D58 0.00161 0.00053 0.00000 -0.00026 -0.00018 0.00142 D59 2.11485 -0.00553 0.00000 -0.00249 -0.00244 2.11241 D60 -1.96275 -0.00754 0.00000 0.02145 0.02161 -1.94114 D61 -2.08302 0.00724 0.00000 -0.00692 -0.00695 -2.08997 D62 -2.10490 0.00628 0.00000 -0.00733 -0.00736 -2.11226 D63 0.00834 0.00022 0.00000 -0.00957 -0.00962 -0.00127 D64 2.21393 -0.00179 0.00000 0.01437 0.01443 2.22836 D65 1.94397 0.00814 0.00000 0.03204 0.03183 1.97579 D66 1.92209 0.00718 0.00000 0.03163 0.03141 1.95350 D67 -2.24786 0.00112 0.00000 0.02939 0.02916 -2.21870 D68 -0.04227 -0.00089 0.00000 0.05334 0.05320 0.01094 D69 -2.02859 0.00136 0.00000 -0.01958 -0.01948 -2.04807 D70 1.11184 0.00162 0.00000 -0.01356 -0.01345 1.09839 D71 -0.00328 0.00021 0.00000 0.00941 0.00942 0.00614 D72 3.13716 0.00047 0.00000 0.01544 0.01545 -3.13058 D73 -2.39274 -0.00137 0.00000 -0.02600 -0.02603 -2.41877 D74 0.74769 -0.00111 0.00000 -0.01998 -0.02000 0.72769 D75 2.29568 -0.00170 0.00000 -0.03191 -0.03195 2.26374 D76 -0.84707 -0.00144 0.00000 -0.02589 -0.02592 -0.87298 D77 1.98423 0.00006 0.00000 -0.01087 -0.01095 1.97328 D78 -1.16609 -0.00081 0.00000 -0.00817 -0.00824 -1.17434 D79 -0.01079 -0.00080 0.00000 0.00566 0.00568 -0.00511 D80 3.12207 -0.00167 0.00000 0.00836 0.00839 3.13046 D81 2.38999 0.00306 0.00000 -0.01834 -0.01833 2.37166 D82 -0.76033 0.00219 0.00000 -0.01564 -0.01562 -0.77596 D83 -2.25423 0.00197 0.00000 -0.01868 -0.01862 -2.27285 D84 0.87863 0.00111 0.00000 -0.01598 -0.01591 0.86272 D85 -0.01203 0.00024 0.00000 0.01650 0.01652 0.00450 D86 2.10400 0.00155 0.00000 0.01459 0.01465 2.11865 D87 -2.10515 0.00163 0.00000 0.01595 0.01597 -2.08918 D88 -2.12441 -0.00123 0.00000 0.01538 0.01535 -2.10906 D89 -0.00839 0.00008 0.00000 0.01348 0.01348 0.00509 D90 2.06564 0.00016 0.00000 0.01484 0.01480 2.08044 D91 2.08444 -0.00142 0.00000 0.01450 0.01450 2.09894 D92 -2.08273 -0.00011 0.00000 0.01259 0.01263 -2.07009 D93 -0.00869 -0.00003 0.00000 0.01395 0.01395 0.00526 D94 0.00866 0.00094 0.00000 0.00021 0.00022 0.00888 D95 -3.12477 0.00160 0.00000 -0.00242 -0.00238 -3.12715 D96 -0.00341 -0.00070 0.00000 -0.00599 -0.00598 -0.00939 D97 3.13916 -0.00095 0.00000 -0.01106 -0.01098 3.12818 Item Value Threshold Converged? Maximum Force 0.075345 0.000450 NO RMS Force 0.012576 0.000300 NO Maximum Displacement 0.087968 0.001800 NO RMS Displacement 0.022780 0.001200 NO Predicted change in Energy=-1.325499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937093 -0.666348 1.406427 2 6 0 1.032819 -1.279624 0.059766 3 6 0 1.045564 1.294213 0.059190 4 6 0 0.943314 0.684372 1.406220 5 6 0 -0.602969 -0.671328 -1.070669 6 6 0 -0.607465 0.817876 -1.078801 7 1 0 1.054218 2.415209 0.117043 8 1 0 1.038286 -2.401939 0.124871 9 6 0 2.289356 0.766155 -0.635640 10 1 0 2.325589 1.156392 -1.684709 11 1 0 3.194048 1.149138 -0.098010 12 6 0 2.283855 -0.760916 -0.632086 13 1 0 2.322596 -1.155692 -1.679188 14 1 0 3.182915 -1.148066 -0.087924 15 1 0 0.892448 -1.310413 2.289410 16 1 0 0.901918 1.328546 2.289480 17 6 0 -0.486207 1.284384 -2.509799 18 6 0 -0.482390 -1.161127 -2.475936 19 8 0 -0.402201 0.186875 -3.365279 20 1 0 -1.436627 1.305655 -0.547237 21 1 0 -1.437651 -1.151062 -0.541237 22 8 0 -0.464587 2.434939 -2.933633 23 8 0 -0.443845 -2.250503 -2.998753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482825 0.000000 3 C 2.381305 2.573869 0.000000 4 C 1.350734 2.382904 1.482177 0.000000 5 C 2.916817 2.079353 2.803140 3.219300 0.000000 6 C 3.280996 2.895923 2.062626 2.932246 1.489233 7 H 3.342488 3.695340 1.122521 2.161036 3.699141 8 H 2.159839 1.124215 3.696743 3.343081 2.667968 9 C 2.837379 2.499537 1.519425 2.446979 3.259011 10 H 3.847782 3.263223 2.167636 3.418673 3.506289 11 H 3.263919 3.254948 2.159107 2.746728 4.321747 12 C 2.445045 1.520791 2.496955 2.835594 2.921324 13 H 3.417616 2.168604 3.264170 3.848116 3.027183 14 H 2.740228 2.159173 3.248790 3.256701 3.940303 15 H 1.093834 2.234271 3.432405 2.182150 3.732939 16 H 2.181885 3.433848 2.235174 1.093994 4.189843 17 C 4.600866 3.935002 2.991007 4.211739 2.430954 18 C 4.163229 2.956296 3.845803 4.528756 1.493056 19 O 5.029003 3.992597 3.879331 4.982480 2.458059 20 H 3.652416 3.626332 2.555221 3.141035 2.208490 21 H 3.109301 2.545772 3.536416 3.581955 1.098698 22 O 5.515325 5.000064 3.541017 4.886818 3.624732 23 O 4.880794 3.532376 4.912674 5.471881 2.497323 6 7 8 9 10 6 C 0.000000 7 H 2.596672 0.000000 8 H 3.811107 4.817182 0.000000 9 C 2.930979 2.193508 3.490040 0.000000 10 H 3.014055 2.539156 4.194455 1.119885 0.000000 11 H 3.939947 2.495607 4.160185 1.119906 1.808835 12 C 3.324435 3.487259 2.194853 1.527086 2.187654 13 H 3.583392 4.193634 2.541105 2.187144 2.312093 14 H 4.383348 4.155754 2.493374 2.182357 2.931767 15 H 4.257252 4.315740 2.428566 3.849598 4.892100 16 H 3.726169 2.433827 4.315165 3.285969 4.225003 17 C 1.509997 3.248380 4.780643 3.388921 2.933148 18 C 2.425713 4.677059 3.258262 3.844955 3.725813 19 O 2.380814 4.383286 4.578003 3.876980 3.347405 20 H 1.099089 2.806544 4.508124 3.765876 3.933242 21 H 2.203384 4.400118 2.852834 4.192280 4.560028 22 O 2.464896 3.407900 5.916796 3.955985 3.313545 23 O 3.623250 5.807000 3.460733 4.706901 4.582948 11 12 13 14 15 11 H 0.000000 12 C 2.182200 0.000000 13 H 2.927764 1.119720 0.000000 14 H 2.297253 1.119958 1.808958 0.000000 15 H 4.128744 3.282240 4.221260 3.305194 0.000000 16 H 3.314536 3.848526 4.892862 4.121723 2.638976 17 C 4.402192 3.922028 3.812252 5.024415 5.627262 18 C 4.950561 3.348442 2.915953 4.374612 4.961955 19 O 4.953181 3.947600 3.474178 5.037478 5.991118 20 H 4.655046 4.256747 4.633714 5.250893 4.507213 21 H 5.190376 3.743003 3.928666 4.642751 3.669785 22 O 4.804129 4.802556 4.715364 5.851518 6.568819 23 O 5.762476 3.906447 3.254697 4.779297 5.534810 16 17 18 19 20 16 H 0.000000 17 C 4.996190 0.000000 18 C 5.551934 2.445748 0.000000 19 O 5.914426 1.394069 1.616932 0.000000 20 H 3.676449 2.180688 3.273447 3.203602 0.000000 21 H 4.431140 3.272901 2.157703 3.292027 2.456724 22 O 5.511111 1.226327 3.625120 2.289979 2.813366 23 O 6.525801 3.568795 1.208952 2.465134 4.431908 21 22 23 21 H 0.000000 22 O 4.419255 0.000000 23 O 2.869809 4.685940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.514009 0.574626 -0.780853 2 6 0 1.414767 1.257315 -0.056720 3 6 0 1.280652 -1.312709 -0.014427 4 6 0 2.443486 -0.774091 -0.759113 5 6 0 -0.393999 0.735830 -0.939968 6 6 0 -0.484129 -0.750567 -0.922155 7 1 0 1.274582 -2.435194 -0.021226 8 1 0 1.535306 2.374335 -0.096682 9 6 0 1.299187 -0.767820 1.403813 10 1 0 0.377305 -1.102042 1.944712 11 1 0 2.183850 -1.193029 1.943033 12 6 0 1.382560 0.756786 1.378982 13 1 0 0.506224 1.206219 1.911727 14 1 0 2.312044 1.100257 1.900895 15 1 0 3.300276 1.171276 -1.252304 16 1 0 3.161615 -1.463753 -1.212412 17 6 0 -1.703530 -1.141890 -0.122144 18 6 0 -1.539288 1.297972 -0.164386 19 8 0 -2.352250 -0.001743 0.349720 20 1 0 -0.444027 -1.253004 -1.898856 21 1 0 -0.305889 1.199609 -1.932078 22 8 0 -2.126530 -2.268388 0.114403 23 8 0 -1.919167 2.412958 0.107756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957402 0.7579731 0.5809905 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 457.2500963656 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=899367. SCF Done: E(RAM1) = 0.101857129044E-02 A.U. after 13 cycles Convg = 0.7181D-08 -V/T = 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012037490 0.001424058 -0.020236839 2 6 -0.010271328 -0.004525125 -0.006202560 3 6 -0.016844266 0.014004434 -0.010913987 4 6 -0.012145334 -0.002379712 -0.020307061 5 6 0.042390418 -0.002013183 0.017840023 6 6 0.049610103 -0.007131196 0.028886209 7 1 -0.009908653 -0.009243979 -0.008962764 8 1 -0.012844541 0.010703037 -0.011065228 9 6 -0.018536788 -0.005327680 -0.007004186 10 1 0.000201277 -0.000277054 -0.000416810 11 1 -0.000175887 0.000963555 0.000523356 12 6 -0.018692344 0.004833976 -0.007485728 13 1 0.000405926 0.000264223 -0.000432249 14 1 -0.000198063 -0.001116207 0.000555986 15 1 -0.002448043 0.000189903 0.000470090 16 1 -0.002253345 -0.000174104 0.000460770 17 6 0.010122621 -0.034669787 0.013221730 18 6 0.009665204 0.066505119 0.000654848 19 8 -0.004358846 -0.039276118 0.036520376 20 1 0.004538760 0.003310243 0.006510979 21 1 0.002524432 -0.004281874 0.006719614 22 8 0.000347005 -0.012085467 -0.008174119 23 8 0.000909182 0.020302937 -0.011162450 ------------------------------------------------------------------- Cartesian Forces: Max 0.066505119 RMS 0.016448373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073403718 RMS 0.010027917 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08817 -0.06555 -0.01068 0.00033 0.00169 Eigenvalues --- 0.00201 0.00419 0.00645 0.00848 0.00888 Eigenvalues --- 0.01121 0.01170 0.01322 0.01598 0.01809 Eigenvalues --- 0.01842 0.02104 0.02310 0.02512 0.02668 Eigenvalues --- 0.03130 0.03233 0.03561 0.03754 0.05130 Eigenvalues --- 0.05370 0.05737 0.05840 0.06519 0.06665 Eigenvalues --- 0.06796 0.06924 0.07632 0.08402 0.09277 Eigenvalues --- 0.09569 0.10072 0.10348 0.11283 0.12123 Eigenvalues --- 0.15734 0.16783 0.18617 0.22249 0.25221 Eigenvalues --- 0.26028 0.26568 0.26926 0.27880 0.28023 Eigenvalues --- 0.31270 0.32269 0.32365 0.33011 0.33947 Eigenvalues --- 0.34218 0.36022 0.36644 0.38054 0.38110 Eigenvalues --- 0.43001 0.68919 0.87565 Eigenvectors required to have negative eigenvalues: R28 A54 R4 A56 R29 1 -0.81940 0.17320 -0.16682 -0.14239 0.14152 R7 R15 A52 D38 A53 1 -0.13533 -0.12287 0.11491 0.10808 -0.09651 RFO step: Lambda0=6.454032137D-02 Lambda=-8.76982388D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.251 Iteration 1 RMS(Cart)= 0.02314414 RMS(Int)= 0.00028763 Iteration 2 RMS(Cart)= 0.00028967 RMS(Int)= 0.00006740 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00006740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80213 -0.01411 0.00000 0.00223 0.00222 2.80435 R2 2.55252 0.00521 0.00000 -0.00300 -0.00306 2.54945 R3 2.06705 0.00037 0.00000 -0.00045 -0.00045 2.06660 R4 3.92941 -0.03558 0.00000 -0.09801 -0.09799 3.83142 R5 2.12446 0.00173 0.00000 0.00410 0.00407 2.12853 R6 2.87388 -0.01014 0.00000 -0.00078 -0.00080 2.87307 R7 4.81081 -0.01879 0.00000 -0.04331 -0.04331 4.76750 R8 2.80091 -0.01394 0.00000 0.00496 0.00491 2.80582 R9 3.89780 -0.03763 0.00000 -0.11995 -0.12002 3.77777 R10 2.12126 0.00057 0.00000 0.00557 0.00557 2.12683 R11 2.87130 -0.01031 0.00000 0.00078 0.00078 2.87208 R12 4.82867 -0.02161 0.00000 -0.06464 -0.06459 4.76408 R13 2.06735 0.00035 0.00000 -0.00019 -0.00019 2.06716 R14 2.81424 -0.02799 0.00000 0.00936 0.00962 2.82386 R15 5.04173 -0.02106 0.00000 -0.06600 -0.06597 4.97575 R16 2.82147 -0.02023 0.00000 -0.02210 -0.02198 2.79949 R17 2.07624 0.01383 0.00000 0.01147 0.01151 2.08774 R18 4.90700 -0.01918 0.00000 -0.07210 -0.07211 4.83489 R19 2.85348 -0.01812 0.00000 0.00329 0.00328 2.85676 R20 2.07698 0.01425 0.00000 0.01106 0.01107 2.08805 R21 2.11628 0.00030 0.00000 0.00003 0.00003 2.11631 R22 2.11632 0.00044 0.00000 -0.00045 -0.00045 2.11586 R23 2.88577 0.00063 0.00000 0.00136 0.00132 2.88710 R24 2.11596 0.00033 0.00000 -0.00009 -0.00009 2.11587 R25 2.11641 0.00050 0.00000 -0.00015 -0.00015 2.11626 R26 2.63441 -0.03033 0.00000 -0.03420 -0.03436 2.60005 R27 2.31742 -0.00851 0.00000 0.00443 0.00443 2.32185 R28 3.05556 -0.07340 0.00000 0.19012 0.19002 3.24558 R29 2.28459 -0.01344 0.00000 -0.04277 -0.04277 2.24182 A1 1.99670 0.00162 0.00000 -0.00261 -0.00263 1.99407 A2 2.08544 -0.00022 0.00000 -0.00177 -0.00177 2.08367 A3 2.20077 -0.00143 0.00000 0.00423 0.00423 2.20499 A4 1.89858 -0.01018 0.00000 0.00153 0.00148 1.90007 A5 1.93972 0.00001 0.00000 -0.00955 -0.00956 1.93015 A6 1.90201 0.00909 0.00000 0.00049 0.00053 1.90254 A7 1.70204 -0.00988 0.00000 -0.00298 -0.00295 1.69909 A8 1.87553 -0.00891 0.00000 -0.00333 -0.00330 1.87223 A9 1.94212 0.00269 0.00000 -0.00238 -0.00244 1.93968 A10 1.63966 0.00107 0.00000 0.01103 0.01107 1.65072 A11 2.30995 -0.00451 0.00000 0.00137 0.00129 2.31124 A12 1.92955 -0.01116 0.00000 0.00426 0.00419 1.93374 A13 1.94398 -0.00063 0.00000 -0.01343 -0.01356 1.93042 A14 1.90612 0.00943 0.00000 -0.00272 -0.00268 1.90344 A15 1.72189 -0.01034 0.00000 -0.00232 -0.00229 1.71960 A16 1.90020 -0.00942 0.00000 -0.00002 -0.00002 1.90018 A17 1.94370 0.00204 0.00000 -0.00765 -0.00781 1.93589 A18 1.58605 0.00264 0.00000 0.01802 0.01807 1.60412 A19 2.32983 -0.00473 0.00000 0.00641 0.00631 2.33615 A20 1.99534 0.00145 0.00000 -0.00185 -0.00190 1.99344 A21 2.20003 -0.00133 0.00000 0.00280 0.00282 2.20285 A22 2.08759 -0.00016 0.00000 -0.00109 -0.00107 2.08651 A23 1.87327 0.00489 0.00000 0.00111 0.00113 1.87440 A24 1.93070 -0.00422 0.00000 -0.01258 -0.01264 1.91805 A25 2.28227 0.00601 0.00000 0.00548 0.00550 2.28778 A26 1.89985 -0.00830 0.00000 0.02352 0.02369 1.92355 A27 2.02302 0.00123 0.00000 -0.01811 -0.01804 2.00498 A28 1.73076 -0.00075 0.00000 -0.01989 -0.02003 1.71073 A29 1.53897 0.00003 0.00000 0.02048 0.02043 1.55941 A30 1.95158 0.00389 0.00000 -0.01783 -0.01789 1.93369 A31 1.79825 0.00796 0.00000 0.00831 0.00843 1.80668 A32 1.96834 -0.00514 0.00000 -0.01021 -0.01041 1.95793 A33 2.22773 0.00871 0.00000 0.01359 0.01367 2.24140 A34 1.89007 -0.01113 0.00000 0.01461 0.01469 1.90476 A35 2.03022 0.00249 0.00000 -0.02079 -0.02083 2.00939 A36 1.76705 -0.00075 0.00000 -0.01740 -0.01760 1.74945 A37 1.55783 -0.00117 0.00000 0.02082 0.02084 1.57867 A38 1.96255 0.00420 0.00000 -0.01375 -0.01383 1.94872 A39 1.91109 0.00020 0.00000 -0.00150 -0.00148 1.90960 A40 1.89959 -0.00132 0.00000 0.00247 0.00247 1.90206 A41 1.92146 0.00130 0.00000 -0.00215 -0.00218 1.91928 A42 1.88011 0.00027 0.00000 0.00078 0.00078 1.88089 A43 1.92917 0.00057 0.00000 0.00129 0.00127 1.93044 A44 1.92172 -0.00107 0.00000 -0.00080 -0.00076 1.92096 A45 1.92314 0.00162 0.00000 -0.00259 -0.00264 1.92050 A46 1.91095 -0.00007 0.00000 0.00092 0.00093 1.91188 A47 1.89803 -0.00122 0.00000 -0.00002 0.00000 1.89803 A48 1.92865 0.00059 0.00000 0.00021 0.00021 1.92886 A49 1.92188 -0.00125 0.00000 0.00105 0.00108 1.92296 A50 1.88044 0.00027 0.00000 0.00050 0.00049 1.88093 A51 1.92108 0.00795 0.00000 0.01463 0.01452 1.93560 A52 2.23802 0.00976 0.00000 -0.02747 -0.02741 2.21060 A53 2.12407 -0.01771 0.00000 0.01283 0.01288 2.13695 A54 1.82161 0.01580 0.00000 -0.03628 -0.03616 1.78546 A55 2.35351 0.01368 0.00000 0.04776 0.04770 2.40121 A56 2.10805 -0.02949 0.00000 -0.01149 -0.01155 2.09651 A57 1.89212 -0.00432 0.00000 -0.01656 -0.01684 1.87527 D1 -1.05932 0.00111 0.00000 0.00684 0.00686 -1.05245 D2 3.12696 -0.00056 0.00000 -0.00497 -0.00492 3.12204 D3 0.98057 -0.01017 0.00000 0.00400 0.00404 0.98461 D4 -1.45966 -0.00341 0.00000 0.00408 0.00417 -1.45548 D5 2.10630 0.00274 0.00000 0.01328 0.01325 2.11954 D6 0.00938 0.00107 0.00000 0.00147 0.00147 0.01085 D7 -2.13701 -0.00854 0.00000 0.01043 0.01043 -2.12658 D8 1.70595 -0.00178 0.00000 0.01051 0.01056 1.71651 D9 -0.00065 -0.00015 0.00000 0.00244 0.00243 0.00179 D10 -3.11873 0.00165 0.00000 0.00933 0.00930 -3.10943 D11 3.11507 -0.00188 0.00000 -0.00459 -0.00458 3.11049 D12 -0.00301 -0.00009 0.00000 0.00230 0.00229 -0.00072 D13 0.97828 0.00044 0.00000 -0.00237 -0.00236 0.97592 D14 3.04871 -0.00902 0.00000 0.01963 0.01976 3.06847 D15 -1.07845 0.00004 0.00000 -0.00195 -0.00196 -1.08041 D16 0.99199 -0.00942 0.00000 0.02005 0.02016 1.01215 D17 -0.94001 0.00939 0.00000 -0.00411 -0.00413 -0.94414 D18 -3.06470 0.00766 0.00000 -0.00331 -0.00331 -3.06800 D19 1.16803 0.00808 0.00000 -0.00442 -0.00442 1.16360 D20 1.11449 -0.00274 0.00000 -0.00387 -0.00392 1.11057 D21 -1.01020 -0.00448 0.00000 -0.00307 -0.00309 -1.01329 D22 -3.06066 -0.00405 0.00000 -0.00418 -0.00421 -3.06487 D23 -3.08496 0.00137 0.00000 0.00916 0.00913 -3.07583 D24 1.07354 -0.00036 0.00000 0.00996 0.00996 1.08349 D25 -0.97693 0.00006 0.00000 0.00885 0.00884 -0.96809 D26 1.15522 0.00041 0.00000 -0.00711 -0.00711 1.14810 D27 -0.96947 -0.00132 0.00000 -0.00631 -0.00629 -0.97575 D28 -3.01993 -0.00090 0.00000 -0.00742 -0.00741 -3.02733 D29 1.11030 -0.00227 0.00000 -0.00630 -0.00634 1.10396 D30 -2.05316 -0.00396 0.00000 -0.01265 -0.01264 -2.06580 D31 -3.13417 0.00151 0.00000 0.01351 0.01342 -3.12075 D32 -0.01445 -0.00018 0.00000 0.00716 0.00712 -0.00733 D33 -0.98009 0.01026 0.00000 -0.00718 -0.00719 -0.98728 D34 2.13964 0.00858 0.00000 -0.01353 -0.01350 2.12614 D35 1.50196 0.00293 0.00000 -0.00273 -0.00281 1.49915 D36 -1.66149 0.00124 0.00000 -0.00908 -0.00912 -1.67061 D37 -0.99674 -0.00001 0.00000 0.00118 0.00118 -0.99557 D38 -3.03051 0.01089 0.00000 -0.01617 -0.01617 -3.04668 D39 1.09720 -0.00117 0.00000 0.00042 0.00042 1.09763 D40 -0.93657 0.00973 0.00000 -0.01693 -0.01692 -0.95349 D41 3.05902 -0.00802 0.00000 0.00573 0.00572 3.06474 D42 -1.17312 -0.00834 0.00000 0.00724 0.00723 -1.16589 D43 0.93467 -0.00969 0.00000 0.00648 0.00650 0.94117 D44 0.95063 0.00563 0.00000 0.00220 0.00224 0.95287 D45 3.00167 0.00531 0.00000 0.00371 0.00376 3.00543 D46 -1.17372 0.00396 0.00000 0.00295 0.00303 -1.17070 D47 -1.06991 -0.00084 0.00000 -0.01838 -0.01837 -1.08828 D48 0.98113 -0.00117 0.00000 -0.01687 -0.01685 0.96428 D49 3.08892 -0.00252 0.00000 -0.01763 -0.01758 3.07134 D50 0.90552 0.00192 0.00000 0.00678 0.00677 0.91229 D51 2.95656 0.00159 0.00000 0.00829 0.00828 2.96485 D52 -1.21883 0.00024 0.00000 0.00753 0.00755 -1.21128 D53 0.00028 0.00027 0.00000 0.00083 0.00083 0.00110 D54 -0.02202 -0.00064 0.00000 -0.00108 -0.00111 -0.02313 D55 2.08897 -0.00660 0.00000 0.00002 0.00006 2.08903 D56 -1.96458 -0.00866 0.00000 -0.02264 -0.02257 -1.98716 D57 0.02372 0.00137 0.00000 0.00373 0.00377 0.02748 D58 0.00142 0.00046 0.00000 0.00182 0.00182 0.00325 D59 2.11241 -0.00550 0.00000 0.00292 0.00300 2.11541 D60 -1.94114 -0.00756 0.00000 -0.01974 -0.01964 -1.96078 D61 -2.08997 0.00712 0.00000 0.00215 0.00202 -2.08795 D62 -2.11226 0.00621 0.00000 0.00024 0.00008 -2.11218 D63 -0.00127 0.00024 0.00000 0.00134 0.00125 -0.00002 D64 2.22836 -0.00181 0.00000 -0.02132 -0.02139 2.20698 D65 1.97579 0.00802 0.00000 0.02052 0.02047 1.99626 D66 1.95350 0.00711 0.00000 0.01861 0.01853 1.97203 D67 -2.21870 0.00115 0.00000 0.01971 0.01970 -2.19900 D68 0.01094 -0.00091 0.00000 -0.00295 -0.00293 0.00800 D69 -2.04807 0.00172 0.00000 -0.00578 -0.00579 -2.05386 D70 1.09839 0.00198 0.00000 -0.00510 -0.00506 1.09333 D71 0.00614 0.00019 0.00000 0.00245 0.00239 0.00853 D72 -3.13058 0.00045 0.00000 0.00314 0.00313 -3.12745 D73 -2.41877 -0.00140 0.00000 -0.00529 -0.00526 -2.42403 D74 0.72769 -0.00115 0.00000 -0.00461 -0.00453 0.72317 D75 2.26374 -0.00181 0.00000 -0.01649 -0.01657 2.24717 D76 -0.87298 -0.00155 0.00000 -0.01580 -0.01584 -0.88882 D77 1.97328 -0.00035 0.00000 0.00742 0.00733 1.98061 D78 -1.17434 -0.00119 0.00000 0.00492 0.00492 -1.16942 D79 -0.00511 -0.00054 0.00000 -0.00589 -0.00599 -0.01110 D80 3.13046 -0.00138 0.00000 -0.00840 -0.00840 3.12206 D81 2.37166 0.00262 0.00000 0.00812 0.00796 2.37962 D82 -0.77596 0.00177 0.00000 0.00562 0.00554 -0.77041 D83 -2.27285 0.00196 0.00000 0.02057 0.02046 -2.25239 D84 0.86272 0.00112 0.00000 0.01807 0.01805 0.88077 D85 0.00450 0.00023 0.00000 -0.00212 -0.00211 0.00239 D86 2.11865 0.00160 0.00000 -0.00253 -0.00254 2.11611 D87 -2.08918 0.00151 0.00000 -0.00111 -0.00112 -2.09030 D88 -2.10906 -0.00125 0.00000 0.00034 0.00036 -2.10870 D89 0.00509 0.00012 0.00000 -0.00007 -0.00007 0.00502 D90 2.08044 0.00003 0.00000 0.00134 0.00135 2.08180 D91 2.09894 -0.00126 0.00000 -0.00093 -0.00092 2.09802 D92 -2.07009 0.00011 0.00000 -0.00134 -0.00135 -2.07144 D93 0.00526 0.00002 0.00000 0.00007 0.00008 0.00534 D94 0.00888 0.00066 0.00000 0.00716 0.00706 0.01595 D95 -3.12715 0.00133 0.00000 0.00963 0.00952 -3.11763 D96 -0.00939 -0.00052 0.00000 -0.00602 -0.00593 -0.01532 D97 3.12818 -0.00061 0.00000 -0.00637 -0.00628 3.12190 Item Value Threshold Converged? Maximum Force 0.073404 0.000450 NO RMS Force 0.010028 0.000300 NO Maximum Displacement 0.121492 0.001800 NO RMS Displacement 0.023196 0.001200 NO Predicted change in Energy=-2.738355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.924406 -0.661789 1.397451 2 6 0 1.016501 -1.278823 0.050961 3 6 0 1.021693 1.288800 0.035959 4 6 0 0.928363 0.687299 1.390231 5 6 0 -0.575716 -0.682677 -1.053672 6 6 0 -0.577702 0.811607 -1.064345 7 1 0 1.042105 2.412143 0.102057 8 1 0 1.028787 -2.402343 0.130095 9 6 0 2.268794 0.763170 -0.655673 10 1 0 2.302823 1.149884 -1.706138 11 1 0 3.172707 1.149765 -0.119822 12 6 0 2.266619 -0.764576 -0.644932 13 1 0 2.304799 -1.164390 -1.690089 14 1 0 3.166057 -1.148312 -0.099146 15 1 0 0.890310 -1.304962 2.281262 16 1 0 0.897366 1.338376 2.268719 17 6 0 -0.454668 1.297121 -2.490693 18 6 0 -0.454666 -1.204199 -2.434968 19 8 0 -0.362404 0.237622 -3.363626 20 1 0 -1.431429 1.283424 -0.545262 21 1 0 -1.433995 -1.144864 -0.533773 22 8 0 -0.443362 2.465936 -2.869342 23 8 0 -0.417315 -2.261473 -2.971746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483997 0.000000 3 C 2.380740 2.567672 0.000000 4 C 1.349113 2.380555 1.484778 0.000000 5 C 2.873813 2.027500 2.761473 3.179897 0.000000 6 C 3.238467 2.855747 1.999112 2.882469 1.494324 7 H 3.337807 3.691408 1.125470 2.155787 3.678445 8 H 2.155601 1.126371 3.692351 3.338250 2.633056 9 C 2.837817 2.497459 1.519837 2.447087 3.215604 10 H 3.848955 3.261999 2.166909 3.419155 3.474187 11 H 3.261702 3.252142 2.161125 2.744306 4.275581 12 C 2.446104 1.520366 2.495959 2.835623 2.872741 13 H 3.419209 2.168884 3.262475 3.848596 2.989053 14 H 2.738887 2.158739 3.249010 3.254993 3.889575 15 H 1.093598 2.234021 3.433111 2.182770 3.695707 16 H 2.181857 3.432546 2.236768 1.093894 4.158473 17 C 4.566928 3.906383 2.926377 4.164880 2.449343 18 C 4.108951 2.889592 3.807908 4.485830 1.481424 19 O 5.013251 3.982511 3.818100 4.946458 2.495665 20 H 3.620490 3.593459 2.521042 3.109681 2.203696 21 H 3.086267 2.522853 3.503957 3.555185 1.104787 22 O 5.464337 4.968158 3.460175 4.815511 3.637024 23 O 4.842426 3.486859 4.870470 5.434422 2.489316 6 7 8 9 10 6 C 0.000000 7 H 2.558512 0.000000 8 H 3.786419 4.814586 0.000000 9 C 2.876091 2.190441 3.489344 0.000000 10 H 2.970480 2.540133 4.196812 1.119902 0.000000 11 H 3.882273 2.486422 4.156480 1.119666 1.809170 12 C 3.278784 3.485537 2.194351 1.527785 2.189207 13 H 3.550342 4.194969 2.544367 2.187875 2.314330 14 H 4.334585 4.150722 2.488588 2.183704 2.934160 15 H 4.222323 4.311478 2.418873 3.847464 4.890891 16 H 3.682747 2.422468 4.310912 3.280815 4.220228 17 C 1.511730 3.194676 4.770241 3.327107 2.870707 18 C 2.440741 4.664198 3.196205 3.801797 3.698194 19 O 2.379602 4.325754 4.594662 3.812140 3.268475 20 H 1.104947 2.794888 4.482594 3.738249 3.912813 21 H 2.200573 4.380370 2.843812 4.167264 4.539175 22 O 2.452115 3.322457 5.904573 3.893011 3.259842 23 O 3.620459 5.781077 3.425269 4.661313 4.542936 11 12 13 14 15 11 H 0.000000 12 C 2.182072 0.000000 13 H 2.928193 1.119670 0.000000 14 H 2.298179 1.119876 1.809177 0.000000 15 H 4.123133 3.278545 4.218076 3.296955 0.000000 16 H 3.304222 3.845338 4.890486 4.115502 2.643376 17 C 4.335965 3.881086 3.783471 4.980891 5.599228 18 C 4.904985 3.286774 2.858509 4.309155 4.905297 19 O 4.883778 3.912476 3.446787 5.002767 5.984449 20 H 4.625682 4.228451 4.611053 5.220080 4.481010 21 H 5.163175 3.721762 3.913569 4.620540 3.654100 22 O 4.729495 4.767411 4.703434 5.810738 6.521279 23 O 5.714742 3.854642 3.202521 4.725623 5.497172 16 17 18 19 20 16 H 0.000000 17 C 4.947898 0.000000 18 C 5.515192 2.501940 0.000000 19 O 5.875542 1.375886 1.717489 0.000000 20 H 3.653053 2.176913 3.273121 3.190563 0.000000 21 H 4.410859 3.279010 2.139427 3.326807 2.428316 22 O 5.428500 1.228672 3.695768 2.283912 2.788541 23 O 6.492285 3.591155 1.186320 2.530230 4.413903 21 22 23 21 H 0.000000 22 O 4.412949 0.000000 23 O 2.867780 4.728590 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503374 0.547556 -0.767756 2 6 0 1.403055 1.246024 -0.058047 3 6 0 1.226672 -1.315204 -0.014046 4 6 0 2.411861 -0.798238 -0.743867 5 6 0 -0.358512 0.751455 -0.931567 6 6 0 -0.465236 -0.738889 -0.909454 7 1 0 1.221944 -2.440664 -0.013148 8 1 0 1.550904 2.361907 -0.098768 9 6 0 1.241674 -0.771493 1.405129 10 1 0 0.309392 -1.092063 1.936416 11 1 0 2.114735 -1.208454 1.953290 12 6 0 1.348650 0.752317 1.378896 13 1 0 0.473737 1.216159 1.901426 14 1 0 2.278028 1.083483 1.908716 15 1 0 3.305674 1.134497 -1.223575 16 1 0 3.127447 -1.502473 -1.178139 17 6 0 -1.692270 -1.136169 -0.120856 18 6 0 -1.481912 1.356242 -0.178691 19 8 0 -2.347685 -0.025934 0.359635 20 1 0 -0.442635 -1.225706 -1.901123 21 1 0 -0.277088 1.196659 -1.939395 22 8 0 -2.095185 -2.278897 0.082769 23 8 0 -1.867914 2.444213 0.094578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1854197 0.7787954 0.5891697 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 458.5249637117 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=899367. SCF Done: E(RAM1) = 0.418488690684E-03 A.U. after 13 cycles Convg = 0.9320D-08 -V/T = 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011677928 0.002456548 -0.017850254 2 6 -0.013904058 -0.005698627 -0.009416616 3 6 -0.022360172 0.014649129 -0.014960416 4 6 -0.011689679 -0.003490113 -0.018010614 5 6 0.042537885 -0.002612522 0.023430329 6 6 0.051408799 -0.004107383 0.034138169 7 1 -0.009942746 -0.009953136 -0.009400959 8 1 -0.012792363 0.011131020 -0.011460185 9 6 -0.016619068 -0.005848515 -0.006447692 10 1 0.000115367 -0.000373305 -0.000483289 11 1 -0.000093258 0.000888695 0.000429270 12 6 -0.016901730 0.005296730 -0.007156916 13 1 0.000396987 0.000290448 -0.000431186 14 1 -0.000077614 -0.000962281 0.000447209 15 1 -0.002213325 0.000272341 0.000574090 16 1 -0.002072992 -0.000266402 0.000564668 17 6 0.009672457 -0.036517555 0.009836953 18 6 0.008161869 0.092867153 0.017472989 19 8 -0.004884136 -0.035178788 0.035743331 20 1 0.006191935 0.002194765 0.005297046 21 1 0.003670457 -0.003116918 0.005672929 22 8 0.000610397 -0.009358851 -0.008656198 23 8 0.002462916 -0.012562431 -0.029332657 ------------------------------------------------------------------- Cartesian Forces: Max 0.092867153 RMS 0.018721988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069021918 RMS 0.009850210 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08507 -0.05601 -0.03271 0.00037 0.00181 Eigenvalues --- 0.00291 0.00638 0.00844 0.00854 0.00897 Eigenvalues --- 0.01121 0.01177 0.01324 0.01598 0.01809 Eigenvalues --- 0.01846 0.02097 0.02323 0.02625 0.02679 Eigenvalues --- 0.03164 0.03233 0.03604 0.03756 0.05131 Eigenvalues --- 0.05400 0.05767 0.05877 0.06520 0.06680 Eigenvalues --- 0.06796 0.07077 0.07663 0.08463 0.09261 Eigenvalues --- 0.09455 0.10071 0.10347 0.11310 0.12685 Eigenvalues --- 0.15732 0.17542 0.20458 0.22016 0.25797 Eigenvalues --- 0.26250 0.26537 0.27309 0.27891 0.28023 Eigenvalues --- 0.31268 0.32269 0.32365 0.33008 0.33941 Eigenvalues --- 0.34225 0.36022 0.36644 0.38055 0.38117 Eigenvalues --- 0.42995 0.68917 0.93779 Eigenvectors required to have negative eigenvalues: R4 R28 R15 R7 R9 1 0.49583 0.41485 0.36210 0.30600 0.25903 R29 A56 R12 R18 D65 1 -0.16255 0.16252 0.15856 0.12241 -0.10678 RFO step: Lambda0=7.159459068D-02 Lambda=-6.38432535D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.02004637 RMS(Int)= 0.00027695 Iteration 2 RMS(Cart)= 0.00026871 RMS(Int)= 0.00011618 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80435 -0.01180 0.00000 -0.01724 -0.01714 2.78721 R2 2.54945 0.00449 0.00000 0.00478 0.00487 2.55433 R3 2.06660 0.00037 0.00000 0.00092 0.00092 2.06752 R4 3.83142 -0.03622 0.00000 0.18191 0.18161 4.01303 R5 2.12853 0.00172 0.00000 -0.00493 -0.00516 2.12337 R6 2.87307 -0.00860 0.00000 -0.01039 -0.01030 2.86277 R7 4.76750 -0.01947 0.00000 0.11357 0.11373 4.88123 R8 2.80582 -0.01171 0.00000 -0.00742 -0.00744 2.79839 R9 3.77777 -0.03881 0.00000 -0.00471 -0.00468 3.77310 R10 2.12683 0.00073 0.00000 -0.00049 -0.00047 2.12636 R11 2.87208 -0.00882 0.00000 -0.00214 -0.00226 2.86982 R12 4.76408 -0.02275 0.00000 -0.01219 -0.01223 4.75185 R13 2.06716 0.00035 0.00000 0.00055 0.00055 2.06771 R14 2.82386 -0.02622 0.00000 -0.01353 -0.01351 2.81035 R15 4.97575 -0.02161 0.00000 0.14663 0.14688 5.12263 R16 2.79949 -0.01666 0.00000 -0.00247 -0.00239 2.79710 R17 2.08774 0.01272 0.00000 -0.00571 -0.00583 2.08191 R18 4.83489 -0.02025 0.00000 -0.02176 -0.02179 4.81309 R19 2.85676 -0.01544 0.00000 -0.00934 -0.00938 2.84738 R20 2.08805 0.01295 0.00000 0.00133 0.00134 2.08939 R21 2.11631 0.00033 0.00000 0.00001 0.00001 2.11632 R22 2.11586 0.00044 0.00000 0.00044 0.00044 2.11631 R23 2.88710 0.00029 0.00000 0.00054 0.00050 2.88760 R24 2.11587 0.00031 0.00000 0.00035 0.00035 2.11622 R25 2.11626 0.00049 0.00000 0.00123 0.00123 2.11749 R26 2.60005 -0.03066 0.00000 0.01562 0.01552 2.61557 R27 2.32185 -0.00623 0.00000 0.03076 0.03076 2.35261 R28 3.24558 -0.06902 0.00000 -0.09511 -0.09513 3.15045 R29 2.24182 0.02455 0.00000 -0.04687 -0.04687 2.19495 A1 1.99407 0.00138 0.00000 0.00208 0.00220 1.99627 A2 2.08367 0.00002 0.00000 0.00195 0.00187 2.08554 A3 2.20499 -0.00145 0.00000 -0.00377 -0.00385 2.20114 A4 1.90007 -0.01002 0.00000 -0.02070 -0.02067 1.87940 A5 1.93015 0.00006 0.00000 0.01925 0.01879 1.94895 A6 1.90254 0.00880 0.00000 0.01504 0.01458 1.91712 A7 1.69909 -0.00964 0.00000 -0.01178 -0.01170 1.68739 A8 1.87223 -0.00860 0.00000 -0.02106 -0.02095 1.85128 A9 1.93968 0.00253 0.00000 0.01635 0.01590 1.95558 A10 1.65072 0.00126 0.00000 -0.00527 -0.00520 1.64552 A11 2.31124 -0.00436 0.00000 -0.03037 -0.03033 2.28092 A12 1.93374 -0.01083 0.00000 0.00765 0.00761 1.94135 A13 1.93042 -0.00050 0.00000 -0.00436 -0.00425 1.92617 A14 1.90344 0.00901 0.00000 0.00336 0.00310 1.90654 A15 1.71960 -0.00998 0.00000 0.00579 0.00572 1.72532 A16 1.90018 -0.00900 0.00000 0.00783 0.00791 1.90809 A17 1.93589 0.00181 0.00000 -0.00369 -0.00367 1.93222 A18 1.60412 0.00279 0.00000 -0.01384 -0.01383 1.59029 A19 2.33615 -0.00442 0.00000 0.00948 0.00951 2.34566 A20 1.99344 0.00135 0.00000 0.00464 0.00466 1.99810 A21 2.20285 -0.00141 0.00000 -0.00364 -0.00365 2.19919 A22 2.08651 0.00002 0.00000 -0.00093 -0.00095 2.08556 A23 1.87440 0.00500 0.00000 -0.02076 -0.02080 1.85359 A24 1.91805 -0.00409 0.00000 0.00437 0.00419 1.92225 A25 2.28778 0.00615 0.00000 -0.03297 -0.03276 2.25501 A26 1.92355 -0.00834 0.00000 -0.00608 -0.00619 1.91735 A27 2.00498 0.00104 0.00000 0.02532 0.02489 2.02986 A28 1.71073 -0.00072 0.00000 0.01615 0.01577 1.72650 A29 1.55941 0.00020 0.00000 -0.02113 -0.02111 1.53830 A30 1.93369 0.00368 0.00000 0.02290 0.02250 1.95619 A31 1.80668 0.00808 0.00000 0.01327 0.01326 1.81994 A32 1.95793 -0.00502 0.00000 -0.00636 -0.00633 1.95160 A33 2.24140 0.00890 0.00000 0.01674 0.01673 2.25813 A34 1.90476 -0.01078 0.00000 -0.00992 -0.00982 1.89493 A35 2.00939 0.00203 0.00000 0.00335 0.00327 2.01265 A36 1.74945 -0.00088 0.00000 -0.00520 -0.00516 1.74429 A37 1.57867 -0.00092 0.00000 -0.00966 -0.00966 1.56901 A38 1.94872 0.00374 0.00000 0.00553 0.00555 1.95427 A39 1.90960 0.00014 0.00000 0.00012 0.00014 1.90974 A40 1.90206 -0.00115 0.00000 -0.00263 -0.00264 1.89941 A41 1.91928 0.00129 0.00000 0.00413 0.00410 1.92338 A42 1.88089 0.00027 0.00000 -0.00021 -0.00022 1.88068 A43 1.93044 0.00036 0.00000 0.00041 0.00044 1.93087 A44 1.92096 -0.00096 0.00000 -0.00196 -0.00197 1.91899 A45 1.92050 0.00148 0.00000 0.00167 0.00184 1.92234 A46 1.91188 -0.00001 0.00000 0.00187 0.00179 1.91367 A47 1.89803 -0.00106 0.00000 -0.00209 -0.00212 1.89591 A48 1.92886 0.00037 0.00000 0.00081 0.00077 1.92963 A49 1.92296 -0.00106 0.00000 -0.00097 -0.00105 1.92192 A50 1.88093 0.00023 0.00000 -0.00138 -0.00135 1.87958 A51 1.93560 0.00852 0.00000 -0.00537 -0.00544 1.93016 A52 2.21060 0.00867 0.00000 0.00741 0.00744 2.21804 A53 2.13695 -0.01719 0.00000 -0.00204 -0.00200 2.13495 A54 1.78546 0.01417 0.00000 0.01621 0.01635 1.80180 A55 2.40121 0.01594 0.00000 -0.01795 -0.01802 2.38319 A56 2.09651 -0.03011 0.00000 0.00176 0.00169 2.09819 A57 1.87527 -0.00357 0.00000 0.00525 0.00516 1.88044 D1 -1.05245 0.00135 0.00000 0.01412 0.01409 -1.03837 D2 3.12204 -0.00058 0.00000 0.02866 0.02882 -3.13233 D3 0.98461 -0.00962 0.00000 -0.01423 -0.01440 0.97021 D4 -1.45548 -0.00303 0.00000 0.02176 0.02171 -1.43378 D5 2.11954 0.00287 0.00000 0.00553 0.00550 2.12504 D6 0.01085 0.00094 0.00000 0.02007 0.02023 0.03108 D7 -2.12658 -0.00810 0.00000 -0.02281 -0.02299 -2.14957 D8 1.71651 -0.00151 0.00000 0.01317 0.01312 1.72963 D9 0.00179 -0.00007 0.00000 0.00234 0.00230 0.00409 D10 -3.10943 0.00159 0.00000 -0.00023 -0.00022 -3.10965 D11 3.11049 -0.00168 0.00000 0.01176 0.01168 3.12218 D12 -0.00072 -0.00002 0.00000 0.00919 0.00916 0.00844 D13 0.97592 0.00054 0.00000 -0.00302 -0.00287 0.97304 D14 3.06847 -0.00887 0.00000 -0.02027 -0.02022 3.04825 D15 -1.08041 0.00019 0.00000 0.00179 0.00174 -1.07867 D16 1.01215 -0.00921 0.00000 -0.01546 -0.01561 0.99653 D17 -0.94414 0.00882 0.00000 0.01885 0.01897 -0.92518 D18 -3.06800 0.00742 0.00000 0.01557 0.01565 -3.05235 D19 1.16360 0.00777 0.00000 0.01737 0.01748 1.18108 D20 1.11057 -0.00311 0.00000 -0.00929 -0.00937 1.10120 D21 -1.01329 -0.00451 0.00000 -0.01258 -0.01268 -1.02597 D22 -3.06487 -0.00417 0.00000 -0.01077 -0.01085 -3.07572 D23 -3.07583 0.00118 0.00000 -0.02603 -0.02617 -3.10201 D24 1.08349 -0.00022 0.00000 -0.02931 -0.02949 1.05401 D25 -0.96809 0.00012 0.00000 -0.02751 -0.02766 -0.99574 D26 1.14810 0.00001 0.00000 -0.00963 -0.00941 1.13870 D27 -0.97575 -0.00139 0.00000 -0.01291 -0.01272 -0.98848 D28 -3.02733 -0.00104 0.00000 -0.01111 -0.01089 -3.03823 D29 1.10396 -0.00242 0.00000 0.02876 0.02881 1.13277 D30 -2.06580 -0.00398 0.00000 0.03108 0.03109 -2.03471 D31 -3.12075 0.00172 0.00000 0.01745 0.01750 -3.10325 D32 -0.00733 0.00016 0.00000 0.01977 0.01978 0.01245 D33 -0.98728 0.00962 0.00000 0.01225 0.01222 -0.97506 D34 2.12614 0.00806 0.00000 0.01457 0.01450 2.14064 D35 1.49915 0.00269 0.00000 0.03100 0.03105 1.53020 D36 -1.67061 0.00113 0.00000 0.03332 0.03333 -1.63728 D37 -0.99557 0.00001 0.00000 -0.00773 -0.00767 -1.00324 D38 -3.04668 0.01047 0.00000 -0.00068 -0.00069 -3.04736 D39 1.09763 -0.00124 0.00000 0.00608 0.00605 1.10368 D40 -0.95349 0.00923 0.00000 0.01312 0.01304 -0.94044 D41 3.06474 -0.00767 0.00000 -0.00334 -0.00333 3.06141 D42 -1.16589 -0.00792 0.00000 -0.00505 -0.00503 -1.17092 D43 0.94117 -0.00903 0.00000 -0.00656 -0.00659 0.93458 D44 0.95287 0.00555 0.00000 -0.01947 -0.01947 0.93340 D45 3.00543 0.00529 0.00000 -0.02118 -0.02117 2.98425 D46 -1.17070 0.00419 0.00000 -0.02269 -0.02273 -1.19343 D47 -1.08828 -0.00112 0.00000 -0.00895 -0.00896 -1.09724 D48 0.96428 -0.00137 0.00000 -0.01066 -0.01066 0.95362 D49 3.07134 -0.00247 0.00000 -0.01217 -0.01222 3.05912 D50 0.91229 0.00187 0.00000 -0.02794 -0.02796 0.88432 D51 2.96485 0.00161 0.00000 -0.02964 -0.02967 2.93518 D52 -1.21128 0.00051 0.00000 -0.03116 -0.03123 -1.24251 D53 0.00110 0.00023 0.00000 0.00004 0.00004 0.00114 D54 -0.02313 -0.00062 0.00000 -0.00038 -0.00038 -0.02351 D55 2.08903 -0.00637 0.00000 -0.00493 -0.00494 2.08409 D56 -1.98716 -0.00880 0.00000 -0.00318 -0.00317 -1.99032 D57 0.02748 0.00126 0.00000 -0.00199 -0.00188 0.02561 D58 0.00325 0.00041 0.00000 -0.00241 -0.00230 0.00095 D59 2.11541 -0.00534 0.00000 -0.00695 -0.00685 2.10855 D60 -1.96078 -0.00777 0.00000 -0.00520 -0.00508 -1.96586 D61 -2.08795 0.00692 0.00000 0.01073 0.01067 -2.07728 D62 -2.11218 0.00607 0.00000 0.01031 0.01025 -2.10193 D63 -0.00002 0.00031 0.00000 0.00576 0.00570 0.00567 D64 2.20698 -0.00211 0.00000 0.00752 0.00747 2.21444 D65 1.99626 0.00811 0.00000 -0.03529 -0.03545 1.96081 D66 1.97203 0.00726 0.00000 -0.03571 -0.03587 1.93615 D67 -2.19900 0.00151 0.00000 -0.04026 -0.04043 -2.23943 D68 0.00800 -0.00091 0.00000 -0.03850 -0.03866 -0.03066 D69 -2.05386 0.00164 0.00000 0.01950 0.01957 -2.03429 D70 1.09333 0.00194 0.00000 0.01370 0.01379 1.10713 D71 0.00853 0.00020 0.00000 -0.00699 -0.00704 0.00150 D72 -3.12745 0.00050 0.00000 -0.01279 -0.01282 -3.14027 D73 -2.42403 -0.00154 0.00000 0.02622 0.02620 -2.39783 D74 0.72317 -0.00124 0.00000 0.02042 0.02042 0.74359 D75 2.24717 -0.00205 0.00000 0.03924 0.03920 2.28637 D76 -0.88882 -0.00175 0.00000 0.03344 0.03342 -0.85540 D77 1.98061 -0.00021 0.00000 0.00582 0.00584 1.98645 D78 -1.16942 -0.00102 0.00000 0.00588 0.00591 -1.16351 D79 -0.01110 -0.00073 0.00000 -0.00079 -0.00086 -0.01196 D80 3.12206 -0.00153 0.00000 -0.00073 -0.00078 3.12127 D81 2.37962 0.00278 0.00000 0.00992 0.00994 2.38956 D82 -0.77041 0.00197 0.00000 0.00999 0.01001 -0.76040 D83 -2.25239 0.00220 0.00000 -0.00164 -0.00165 -2.25403 D84 0.88077 0.00140 0.00000 -0.00158 -0.00157 0.87920 D85 0.00239 0.00016 0.00000 -0.01156 -0.01151 -0.00912 D86 2.11611 0.00136 0.00000 -0.00760 -0.00755 2.10856 D87 -2.09030 0.00120 0.00000 -0.00942 -0.00939 -2.09969 D88 -2.10870 -0.00109 0.00000 -0.01469 -0.01467 -2.12338 D89 0.00502 0.00011 0.00000 -0.01073 -0.01071 -0.00569 D90 2.08180 -0.00005 0.00000 -0.01254 -0.01256 2.06924 D91 2.09802 -0.00105 0.00000 -0.01345 -0.01344 2.08459 D92 -2.07144 0.00015 0.00000 -0.00949 -0.00947 -2.08091 D93 0.00534 -0.00001 0.00000 -0.01130 -0.01132 -0.00598 D94 0.01595 0.00086 0.00000 -0.00340 -0.00338 0.01257 D95 -3.11763 0.00149 0.00000 -0.00352 -0.00350 -3.12113 D96 -0.01532 -0.00064 0.00000 0.00653 0.00653 -0.00880 D97 3.12190 -0.00072 0.00000 0.01097 0.01104 3.13293 Item Value Threshold Converged? Maximum Force 0.069022 0.000450 NO RMS Force 0.009850 0.000300 NO Maximum Displacement 0.096119 0.001800 NO RMS Displacement 0.020070 0.001200 NO Predicted change in Energy= 1.708085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.943551 -0.668166 1.409922 2 6 0 1.058519 -1.298750 0.081557 3 6 0 1.013309 1.274538 0.031505 4 6 0 0.922521 0.683153 1.386095 5 6 0 -0.610088 -0.675643 -1.074804 6 6 0 -0.587361 0.811343 -1.068433 7 1 0 1.030182 2.397838 0.095049 8 1 0 1.062167 -2.420074 0.153552 9 6 0 2.263611 0.756830 -0.657698 10 1 0 2.291896 1.135447 -1.711284 11 1 0 3.162819 1.160002 -0.125669 12 6 0 2.285121 -0.770884 -0.633824 13 1 0 2.318543 -1.180058 -1.675714 14 1 0 3.197877 -1.135110 -0.095492 15 1 0 0.904904 -1.298064 2.303651 16 1 0 0.871222 1.341137 2.258832 17 6 0 -0.449948 1.295280 -2.488740 18 6 0 -0.483120 -1.174456 -2.462587 19 8 0 -0.371322 0.224589 -3.362337 20 1 0 -1.433793 1.294903 -0.546709 21 1 0 -1.444968 -1.153422 -0.537729 22 8 0 -0.415996 2.476915 -2.879233 23 8 0 -0.449570 -2.210609 -2.986401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474927 0.000000 3 C 2.383065 2.574172 0.000000 4 C 1.351693 2.376606 1.480842 0.000000 5 C 2.930481 2.123602 2.768130 3.201756 0.000000 6 C 3.267244 2.912712 1.996637 2.884594 1.487173 7 H 3.337182 3.696722 1.125223 2.149078 3.674959 8 H 2.159101 1.123638 3.696950 3.341957 2.710782 9 C 2.836940 2.494826 1.518643 2.445617 3.237916 10 H 3.848764 3.265091 2.165974 3.416653 3.479463 11 H 3.259661 3.242913 2.158289 2.744404 4.301775 12 C 2.446888 1.514914 2.498783 2.837424 2.930148 13 H 3.416692 2.165583 3.262403 3.846441 3.031899 14 H 2.750690 2.152900 3.254976 3.267786 3.958631 15 H 1.094082 2.227398 3.434047 2.183447 3.754540 16 H 2.182470 3.427041 2.232848 1.094186 4.168309 17 C 4.582197 3.951062 2.914307 4.156046 2.430924 18 C 4.157890 2.977376 3.802285 4.498766 1.480161 19 O 5.029947 4.028078 3.812841 4.942866 2.469865 20 H 3.651549 3.651489 2.514569 3.108405 2.200096 21 H 3.119911 2.583037 3.501734 3.560774 1.101702 22 O 5.489696 5.019574 3.458471 4.816870 3.637617 23 O 4.862877 3.538104 4.836736 5.419890 2.456845 6 7 8 9 10 6 C 0.000000 7 H 2.546979 0.000000 8 H 3.828347 4.818374 0.000000 9 C 2.880923 2.186524 3.492035 0.000000 10 H 2.967899 2.539369 4.198997 1.119908 0.000000 11 H 3.882553 2.475701 4.160246 1.119901 1.809222 12 C 3.308093 3.485244 2.198955 1.528052 2.189763 13 H 3.574738 4.194856 2.542112 2.188814 2.315932 14 H 4.366157 4.149330 2.504877 2.183659 2.930362 15 H 4.248223 4.307356 2.430342 3.852046 4.895450 16 H 3.671353 2.413264 4.314553 3.284252 4.221664 17 C 1.506768 3.175277 4.803337 3.317536 2.854417 18 C 2.428565 4.646814 3.283848 3.812089 3.687930 19 O 2.377593 4.317493 4.627160 3.813295 3.263184 20 H 1.105655 2.774796 4.530037 3.737999 3.906715 21 H 2.208492 4.374726 2.892750 4.173369 4.536552 22 O 2.466271 3.308177 5.946701 3.882551 3.239803 23 O 3.581868 5.737838 3.491207 4.646493 4.509728 11 12 13 14 15 11 H 0.000000 12 C 2.181030 0.000000 13 H 2.931095 1.119855 0.000000 14 H 2.295578 1.120530 1.808964 0.000000 15 H 4.128179 3.288111 4.224647 3.322674 0.000000 16 H 3.312110 3.850610 4.892015 4.133759 2.639796 17 C 4.319084 3.897479 3.801691 4.994103 5.614986 18 C 4.919731 3.342215 2.910072 4.376577 4.965774 19 O 4.882742 3.936044 3.471759 5.025957 6.004219 20 H 4.617825 4.255042 4.634664 5.249850 4.507497 21 H 5.172371 3.750884 3.931887 4.663895 3.690022 22 O 4.703646 4.783941 4.722247 5.818593 6.546566 23 O 5.709129 3.884065 3.231468 4.776811 5.536424 16 17 18 19 20 16 H 0.000000 17 C 4.928187 0.000000 18 C 5.518536 2.470097 0.000000 19 O 5.864139 1.384100 1.667147 0.000000 20 H 3.631293 2.177024 3.266818 3.194085 0.000000 21 H 4.405486 3.285216 2.151899 3.321151 2.448367 22 O 5.417253 1.244950 3.675679 2.303987 2.806017 23 O 6.470846 3.541034 1.161515 2.465287 4.382853 21 22 23 21 H 0.000000 22 O 4.440807 0.000000 23 O 2.846832 4.688869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.528481 0.536683 -0.763182 2 6 0 1.464767 1.252730 -0.034347 3 6 0 1.210808 -1.308881 -0.030629 4 6 0 2.398561 -0.808747 -0.760016 5 6 0 -0.387964 0.757096 -0.946167 6 6 0 -0.480548 -0.726922 -0.917870 7 1 0 1.192218 -2.433929 -0.037481 8 1 0 1.611797 2.366002 -0.073980 9 6 0 1.238934 -0.780935 1.393013 10 1 0 0.300951 -1.087605 1.922481 11 1 0 2.103316 -1.244590 1.933425 12 6 0 1.382050 0.740394 1.388900 13 1 0 0.514497 1.218433 1.911304 14 1 0 2.314638 1.041240 1.932368 15 1 0 3.339805 1.105124 -1.227555 16 1 0 3.091083 -1.522902 -1.215691 17 6 0 -1.695875 -1.116742 -0.117013 18 6 0 -1.507721 1.345437 -0.177481 19 8 0 -2.345915 0.008285 0.359952 20 1 0 -0.460995 -1.220805 -1.906895 21 1 0 -0.279008 1.220569 -1.939680 22 8 0 -2.108677 -2.269543 0.107807 23 8 0 -1.875065 2.413481 0.093548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1943999 0.7702158 0.5875212 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 458.3311116904 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=899367. SCF Done: E(RAM1) = 0.641548507963E-02 A.U. after 13 cycles Convg = 0.5879D-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 6 -0.011698205 0.002933326 -0.017008738 2 6 -0.011294188 -0.006399969 -0.007648845 3 6 -0.021200101 0.016371102 -0.014035795 4 6 -0.011617813 -0.004502695 -0.016924104 5 6 0.039927240 -0.000110845 0.024420635 6 6 0.048006652 -0.004032190 0.035077088 7 1 -0.009811419 -0.009256609 -0.009488386 8 1 -0.012697228 0.010638569 -0.011304820 9 6 -0.015938329 -0.006491607 -0.007014057 10 1 0.000115922 -0.000452322 -0.000538318 11 1 -0.000045769 0.000917914 0.000342357 12 6 -0.016745195 0.005342293 -0.007742665 13 1 0.000419905 0.000401165 -0.000453810 14 1 -0.000005764 -0.000981205 0.000380718 15 1 -0.002468387 0.000365850 0.000627154 16 1 -0.002410754 -0.000421221 0.000643737 17 6 0.010355324 -0.006394363 -0.004162335 18 6 0.007239821 0.149692435 0.048341378 19 8 -0.005155657 -0.028909202 0.036162134 20 1 0.006659173 0.002385274 0.005199966 21 1 0.004148125 -0.002893202 0.005673232 22 8 -0.000396351 -0.042797174 0.001722058 23 8 0.004612999 -0.075405326 -0.062268584 ------------------------------------------------------------------- Cartesian Forces: Max 0.149692435 RMS 0.026334285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.095481570 RMS 0.012159310 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16247 -0.07082 -0.01560 -0.01441 0.00035 Eigenvalues --- 0.00182 0.00325 0.00643 0.00832 0.00885 Eigenvalues --- 0.01119 0.01169 0.01320 0.01599 0.01805 Eigenvalues --- 0.01841 0.01912 0.02102 0.02337 0.02663 Eigenvalues --- 0.03089 0.03233 0.03460 0.03754 0.05131 Eigenvalues --- 0.05386 0.05720 0.05813 0.06519 0.06671 Eigenvalues --- 0.06796 0.06978 0.07888 0.08466 0.09203 Eigenvalues --- 0.09372 0.10072 0.10351 0.11317 0.13004 Eigenvalues --- 0.15729 0.17874 0.21486 0.23570 0.25967 Eigenvalues --- 0.26525 0.26844 0.27841 0.28016 0.31251 Eigenvalues --- 0.32269 0.32364 0.32979 0.33795 0.34105 Eigenvalues --- 0.35999 0.36644 0.38023 0.38067 0.42644 Eigenvalues --- 0.49519 0.68920 1.14960 Eigenvectors required to have negative eigenvalues: R9 R28 R27 R18 R12 1 -0.36064 0.30159 -0.26622 -0.24835 -0.22721 A55 R15 A56 R4 R7 1 0.21844 0.17005 -0.15461 0.15256 0.15059 RFO step: Lambda0=1.536787798D-02 Lambda=-1.48028141D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.267 Iteration 1 RMS(Cart)= 0.02474895 RMS(Int)= 0.00029972 Iteration 2 RMS(Cart)= 0.00029202 RMS(Int)= 0.00009718 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78721 -0.01031 0.00000 0.00323 0.00316 2.79036 R2 2.55433 0.00437 0.00000 -0.00188 -0.00201 2.55232 R3 2.06752 0.00039 0.00000 0.00008 0.00008 2.06760 R4 4.01303 -0.03440 0.00000 -0.14439 -0.14444 3.86859 R5 2.12337 0.00149 0.00000 0.00544 0.00532 2.12869 R6 2.86277 -0.00762 0.00000 -0.00066 -0.00071 2.86206 R7 4.88123 -0.01903 0.00000 -0.09187 -0.09176 4.78947 R8 2.79839 -0.01038 0.00000 -0.00169 -0.00172 2.79666 R9 3.77310 -0.03739 0.00000 -0.07374 -0.07368 3.69942 R10 2.12636 0.00088 0.00000 0.00243 0.00239 2.12876 R11 2.86982 -0.00779 0.00000 -0.00419 -0.00421 2.86561 R12 4.75185 -0.02226 0.00000 -0.04535 -0.04539 4.70646 R13 2.06771 0.00037 0.00000 0.00001 0.00001 2.06772 R14 2.81035 -0.02543 0.00000 -0.00613 -0.00570 2.80465 R15 5.12263 -0.02062 0.00000 -0.10504 -0.10495 5.01768 R16 2.79710 -0.01213 0.00000 0.00573 0.00597 2.80307 R17 2.08191 0.01172 0.00000 0.01109 0.01101 2.09292 R18 4.81309 -0.01952 0.00000 -0.03550 -0.03547 4.77762 R19 2.84738 -0.01382 0.00000 -0.01068 -0.01081 2.83657 R20 2.08939 0.01227 0.00000 0.00853 0.00857 2.09795 R21 2.11632 0.00036 0.00000 0.00027 0.00027 2.11659 R22 2.11631 0.00046 0.00000 0.00035 0.00035 2.11665 R23 2.88760 0.00028 0.00000 -0.00005 -0.00016 2.88744 R24 2.11622 0.00029 0.00000 0.00019 0.00019 2.11640 R25 2.11749 0.00050 0.00000 -0.00005 -0.00005 2.11744 R26 2.61557 -0.03428 0.00000 0.02781 0.02755 2.64311 R27 2.35261 -0.04117 0.00000 0.00624 0.00624 2.35886 R28 3.15045 -0.06557 0.00000 -0.17790 -0.17794 2.97251 R29 2.19495 0.09548 0.00000 0.01965 0.01965 2.21459 A1 1.99627 0.00149 0.00000 0.00176 0.00170 1.99797 A2 2.08554 0.00012 0.00000 -0.00080 -0.00079 2.08475 A3 2.20114 -0.00164 0.00000 -0.00110 -0.00108 2.20006 A4 1.87940 -0.01000 0.00000 -0.00459 -0.00464 1.87476 A5 1.94895 0.00004 0.00000 -0.00801 -0.00803 1.94092 A6 1.91712 0.00858 0.00000 0.00038 0.00041 1.91753 A7 1.68739 -0.00958 0.00000 -0.00599 -0.00597 1.68142 A8 1.85128 -0.00849 0.00000 0.00228 0.00226 1.85354 A9 1.95558 0.00250 0.00000 -0.00473 -0.00486 1.95072 A10 1.64552 0.00129 0.00000 0.00517 0.00513 1.65065 A11 2.28092 -0.00460 0.00000 0.01124 0.01127 2.29218 A12 1.94135 -0.01070 0.00000 -0.01787 -0.01794 1.92341 A13 1.92617 -0.00018 0.00000 0.00055 0.00052 1.92668 A14 1.90654 0.00883 0.00000 0.00632 0.00629 1.91283 A15 1.72532 -0.00973 0.00000 -0.01380 -0.01380 1.71152 A16 1.90809 -0.00881 0.00000 -0.01034 -0.01043 1.89766 A17 1.93222 0.00194 0.00000 0.00275 0.00273 1.93495 A18 1.59029 0.00245 0.00000 0.00979 0.00982 1.60011 A19 2.34566 -0.00440 0.00000 -0.00538 -0.00544 2.34022 A20 1.99810 0.00129 0.00000 0.00038 0.00037 1.99847 A21 2.19919 -0.00155 0.00000 -0.00027 -0.00027 2.19892 A22 2.08556 0.00022 0.00000 -0.00023 -0.00023 2.08534 A23 1.85359 0.00469 0.00000 0.01302 0.01311 1.86670 A24 1.92225 -0.00413 0.00000 0.00052 0.00042 1.92266 A25 2.25501 0.00571 0.00000 0.02047 0.02061 2.27562 A26 1.91735 -0.00828 0.00000 -0.02094 -0.02078 1.89657 A27 2.02986 0.00138 0.00000 -0.00574 -0.00618 2.02368 A28 1.72650 -0.00077 0.00000 0.00307 0.00304 1.72954 A29 1.53830 0.00028 0.00000 0.01067 0.01057 1.54887 A30 1.95619 0.00386 0.00000 -0.00161 -0.00192 1.95427 A31 1.81994 0.00788 0.00000 0.00592 0.00611 1.82605 A32 1.95160 -0.00470 0.00000 0.00281 0.00267 1.95427 A33 2.25813 0.00880 0.00000 0.00741 0.00749 2.26562 A34 1.89493 -0.01112 0.00000 -0.02249 -0.02249 1.87245 A35 2.01265 0.00219 0.00000 0.00408 0.00390 2.01656 A36 1.74429 -0.00050 0.00000 0.01013 0.01013 1.75441 A37 1.56901 -0.00117 0.00000 0.00397 0.00391 1.57291 A38 1.95427 0.00401 0.00000 0.00178 0.00174 1.95601 A39 1.90974 0.00013 0.00000 0.00027 0.00027 1.91001 A40 1.89941 -0.00113 0.00000 -0.00058 -0.00056 1.89885 A41 1.92338 0.00137 0.00000 0.00057 0.00055 1.92393 A42 1.88068 0.00028 0.00000 0.00042 0.00041 1.88109 A43 1.93087 0.00033 0.00000 -0.00008 -0.00009 1.93078 A44 1.91899 -0.00104 0.00000 -0.00061 -0.00058 1.91841 A45 1.92234 0.00157 0.00000 0.00165 0.00159 1.92393 A46 1.91367 0.00000 0.00000 -0.00172 -0.00170 1.91198 A47 1.89591 -0.00104 0.00000 0.00089 0.00089 1.89681 A48 1.92963 0.00029 0.00000 0.00030 0.00029 1.92993 A49 1.92192 -0.00111 0.00000 -0.00187 -0.00183 1.92008 A50 1.87958 0.00022 0.00000 0.00073 0.00073 1.88031 A51 1.93016 0.00932 0.00000 -0.00075 -0.00100 1.92916 A52 2.21804 0.00924 0.00000 0.02048 0.02060 2.23864 A53 2.13495 -0.01856 0.00000 -0.01974 -0.01962 2.11533 A54 1.80180 0.01246 0.00000 0.04086 0.04121 1.84302 A55 2.38319 0.01751 0.00000 0.00365 0.00348 2.38666 A56 2.09819 -0.02997 0.00000 -0.04451 -0.04469 2.05350 A57 1.88044 -0.00239 0.00000 0.00330 0.00303 1.88347 D1 -1.03837 0.00113 0.00000 -0.00414 -0.00405 -1.04242 D2 -3.13233 -0.00033 0.00000 -0.01535 -0.01536 3.13550 D3 0.97021 -0.00992 0.00000 -0.00376 -0.00370 0.96650 D4 -1.43378 -0.00290 0.00000 -0.01356 -0.01356 -1.44734 D5 2.12504 0.00262 0.00000 0.00255 0.00262 2.12766 D6 0.03108 0.00115 0.00000 -0.00866 -0.00869 0.02239 D7 -2.14957 -0.00843 0.00000 0.00293 0.00297 -2.14661 D8 1.72963 -0.00141 0.00000 -0.00687 -0.00689 1.72274 D9 0.00409 -0.00004 0.00000 -0.00185 -0.00183 0.00226 D10 -3.10965 0.00160 0.00000 0.00327 0.00324 -3.10640 D11 3.12218 -0.00161 0.00000 -0.00905 -0.00901 3.11317 D12 0.00844 0.00002 0.00000 -0.00394 -0.00393 0.00451 D13 0.97304 0.00069 0.00000 0.00109 0.00110 0.97414 D14 3.04825 -0.00867 0.00000 -0.01605 -0.01589 3.03236 D15 -1.07867 -0.00001 0.00000 0.00174 0.00176 -1.07692 D16 0.99653 -0.00937 0.00000 -0.01540 -0.01523 0.98130 D17 -0.92518 0.00910 0.00000 0.00142 0.00137 -0.92381 D18 -3.05235 0.00772 0.00000 0.00110 0.00108 -3.05127 D19 1.18108 0.00805 0.00000 0.00068 0.00065 1.18173 D20 1.10120 -0.00297 0.00000 -0.00255 -0.00265 1.09855 D21 -1.02597 -0.00436 0.00000 -0.00286 -0.00294 -1.02891 D22 -3.07572 -0.00403 0.00000 -0.00328 -0.00337 -3.07909 D23 -3.10201 0.00088 0.00000 0.01493 0.01490 -3.08711 D24 1.05401 -0.00051 0.00000 0.01462 0.01461 1.06861 D25 -0.99574 -0.00018 0.00000 0.01419 0.01418 -0.98157 D26 1.13870 -0.00001 0.00000 0.00220 0.00226 1.14096 D27 -0.98848 -0.00139 0.00000 0.00188 0.00197 -0.98650 D28 -3.03823 -0.00106 0.00000 0.00146 0.00154 -3.03668 D29 1.13277 -0.00217 0.00000 -0.01411 -0.01418 1.11859 D30 -2.03471 -0.00372 0.00000 -0.01887 -0.01890 -2.05361 D31 -3.10325 0.00173 0.00000 -0.00190 -0.00193 -3.10518 D32 0.01245 0.00018 0.00000 -0.00666 -0.00665 0.00580 D33 -0.97506 0.00981 0.00000 0.00601 0.00597 -0.96908 D34 2.14064 0.00826 0.00000 0.00126 0.00126 2.14190 D35 1.53020 0.00286 0.00000 -0.00730 -0.00733 1.52288 D36 -1.63728 0.00131 0.00000 -0.01205 -0.01205 -1.64933 D37 -1.00324 0.00007 0.00000 0.00317 0.00301 -1.00023 D38 -3.04736 0.01097 0.00000 0.02497 0.02478 -3.02258 D39 1.10368 -0.00155 0.00000 -0.00718 -0.00706 1.09662 D40 -0.94044 0.00935 0.00000 0.01462 0.01471 -0.92573 D41 3.06141 -0.00778 0.00000 -0.00728 -0.00728 3.05413 D42 -1.17092 -0.00803 0.00000 -0.00696 -0.00695 -1.17788 D43 0.93458 -0.00917 0.00000 -0.00773 -0.00769 0.92689 D44 0.93340 0.00538 0.00000 0.01727 0.01733 0.95072 D45 2.98425 0.00514 0.00000 0.01759 0.01765 3.00190 D46 -1.19343 0.00399 0.00000 0.01683 0.01691 -1.17651 D47 -1.09724 -0.00093 0.00000 -0.00066 -0.00066 -1.09789 D48 0.95362 -0.00117 0.00000 -0.00034 -0.00033 0.95329 D49 3.05912 -0.00231 0.00000 -0.00110 -0.00107 3.05805 D50 0.88432 0.00176 0.00000 0.01419 0.01414 0.89846 D51 2.93518 0.00152 0.00000 0.01451 0.01446 2.94964 D52 -1.24251 0.00037 0.00000 0.01375 0.01373 -1.22878 D53 0.00114 0.00028 0.00000 0.00072 0.00071 0.00186 D54 -0.02351 -0.00047 0.00000 -0.00009 -0.00013 -0.02364 D55 2.08409 -0.00635 0.00000 -0.00370 -0.00377 2.08033 D56 -1.99032 -0.00857 0.00000 -0.01702 -0.01708 -2.00740 D57 0.02561 0.00124 0.00000 0.00275 0.00281 0.02841 D58 0.00095 0.00049 0.00000 0.00194 0.00197 0.00292 D59 2.10855 -0.00539 0.00000 -0.00168 -0.00167 2.10689 D60 -1.96586 -0.00762 0.00000 -0.01499 -0.01498 -1.98084 D61 -2.07728 0.00692 0.00000 0.00379 0.00392 -2.07336 D62 -2.10193 0.00617 0.00000 0.00298 0.00308 -2.09885 D63 0.00567 0.00029 0.00000 -0.00064 -0.00056 0.00511 D64 2.21444 -0.00194 0.00000 -0.01395 -0.01387 2.20057 D65 1.96081 0.00793 0.00000 0.03028 0.03024 1.99105 D66 1.93615 0.00718 0.00000 0.02947 0.02940 1.96556 D67 -2.23943 0.00130 0.00000 0.02586 0.02577 -2.21366 D68 -0.03066 -0.00092 0.00000 0.01254 0.01246 -0.01820 D69 -2.03429 0.00170 0.00000 -0.00199 -0.00209 -2.03639 D70 1.10713 0.00196 0.00000 0.00161 0.00154 1.10867 D71 0.00150 0.00009 0.00000 0.00178 0.00182 0.00332 D72 -3.14027 0.00034 0.00000 0.00538 0.00546 -3.13481 D73 -2.39783 -0.00123 0.00000 -0.01253 -0.01267 -2.41050 D74 0.74359 -0.00098 0.00000 -0.00893 -0.00904 0.73455 D75 2.28637 -0.00187 0.00000 -0.02518 -0.02513 2.26123 D76 -0.85540 -0.00161 0.00000 -0.02158 -0.02150 -0.87689 D77 1.98645 -0.00036 0.00000 -0.00541 -0.00525 1.98120 D78 -1.16351 -0.00113 0.00000 -0.00705 -0.00691 -1.17042 D79 -0.01196 -0.00071 0.00000 -0.00079 -0.00082 -0.01278 D80 3.12127 -0.00148 0.00000 -0.00243 -0.00248 3.11879 D81 2.38956 0.00278 0.00000 0.00118 0.00120 2.39075 D82 -0.76040 0.00200 0.00000 -0.00046 -0.00047 -0.76086 D83 -2.25403 0.00210 0.00000 0.01011 0.01010 -2.24393 D84 0.87920 0.00133 0.00000 0.00847 0.00844 0.88764 D85 -0.00912 0.00017 0.00000 0.00574 0.00572 -0.00340 D86 2.10856 0.00141 0.00000 0.00487 0.00484 2.11340 D87 -2.09969 0.00117 0.00000 0.00478 0.00476 -2.09493 D88 -2.12338 -0.00112 0.00000 0.00508 0.00508 -2.11830 D89 -0.00569 0.00012 0.00000 0.00420 0.00420 -0.00149 D90 2.06924 -0.00012 0.00000 0.00412 0.00413 2.07337 D91 2.08459 -0.00101 0.00000 0.00500 0.00500 2.08958 D92 -2.08091 0.00022 0.00000 0.00412 0.00412 -2.07680 D93 -0.00598 -0.00002 0.00000 0.00404 0.00404 -0.00194 D94 0.01257 0.00079 0.00000 0.00209 0.00217 0.01473 D95 -3.12113 0.00137 0.00000 0.00342 0.00347 -3.11766 D96 -0.00880 -0.00052 0.00000 -0.00234 -0.00241 -0.01121 D97 3.13293 -0.00073 0.00000 -0.00521 -0.00523 3.12771 Item Value Threshold Converged? Maximum Force 0.095482 0.000450 NO RMS Force 0.012159 0.000300 NO Maximum Displacement 0.120375 0.001800 NO RMS Displacement 0.024843 0.001200 NO Predicted change in Energy=-3.488667D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922021 -0.666680 1.394148 2 6 0 1.032906 -1.290625 0.060456 3 6 0 1.009821 1.285318 0.032370 4 6 0 0.911395 0.683842 1.380975 5 6 0 -0.577554 -0.671597 -1.041413 6 6 0 -0.561558 0.812458 -1.035132 7 1 0 1.033139 2.409246 0.104629 8 1 0 1.043066 -2.414500 0.135953 9 6 0 2.249321 0.763323 -0.668110 10 1 0 2.272931 1.147967 -1.719777 11 1 0 3.155164 1.156725 -0.139647 12 6 0 2.260678 -0.764529 -0.653422 13 1 0 2.288587 -1.168010 -1.697797 14 1 0 3.173023 -1.136110 -0.119491 15 1 0 0.884353 -1.302298 2.283915 16 1 0 0.867553 1.335092 2.259158 17 6 0 -0.428329 1.263041 -2.460744 18 6 0 -0.449600 -1.141804 -2.442404 19 8 0 -0.346731 0.160890 -3.318007 20 1 0 -1.418116 1.298204 -0.522418 21 1 0 -1.430098 -1.149259 -0.520237 22 8 0 -0.397971 2.429908 -2.903050 23 8 0 -0.413929 -2.173861 -2.996449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476597 0.000000 3 C 2.381690 2.576200 0.000000 4 C 1.350628 2.378457 1.479931 0.000000 5 C 2.860194 2.047167 2.739031 3.149944 0.000000 6 C 3.207843 2.857549 1.957649 2.832614 1.484155 7 H 3.337144 3.700135 1.126489 2.149627 3.660511 8 H 2.156984 1.126454 3.701417 3.341727 2.655242 9 C 2.838934 2.495832 1.516413 2.448492 3.192111 10 H 3.848952 3.263989 2.164332 3.418166 3.449095 11 H 3.265618 3.245542 2.156066 2.751437 4.253131 12 C 2.448289 1.514536 2.497364 2.838505 2.866135 13 H 3.417449 2.164075 3.263056 3.847707 2.981950 14 H 2.752903 2.153220 3.250510 3.267810 3.890056 15 H 1.094126 2.228446 3.432339 2.181922 3.686836 16 H 2.181353 3.428706 2.231883 1.094191 4.124185 17 C 4.517462 3.874644 2.878262 4.109639 2.404078 18 C 4.101978 2.912779 3.761029 4.450115 1.483321 19 O 4.949648 3.927379 3.785446 4.892524 2.434994 20 H 3.606970 3.612380 2.490549 3.070336 2.203637 21 H 3.070866 2.534478 3.490809 3.529512 1.107528 22 O 5.458677 4.967106 3.450892 4.807916 3.621778 23 O 4.830497 3.495441 4.813183 5.393032 2.470978 6 7 8 9 10 6 C 0.000000 7 H 2.528210 0.000000 8 H 3.789395 4.823858 0.000000 9 C 2.835165 2.187529 3.492869 0.000000 10 H 2.935240 2.540938 4.200890 1.120050 0.000000 11 H 3.838546 2.476180 4.158193 1.120085 1.809758 12 C 3.255396 3.486308 2.197293 1.527966 2.189727 13 H 3.533370 4.197814 2.543167 2.189028 2.316134 14 H 4.310732 4.147153 2.497249 2.182213 2.930544 15 H 4.192722 4.306620 2.424030 3.852840 4.895048 16 H 3.628753 2.413135 4.312568 3.287111 4.223982 17 C 1.501048 3.167146 4.736259 3.260837 2.803405 18 C 2.410828 4.614743 3.239712 3.749907 3.630071 19 O 2.383739 4.321294 4.527032 3.758240 3.223553 20 H 1.110188 2.763377 4.502781 3.709099 3.883306 21 H 2.206312 4.372751 2.854463 4.149453 4.519797 22 O 2.476292 3.330861 5.897493 3.844557 3.190177 23 O 3.575844 5.719752 3.463046 4.597947 4.459109 11 12 13 14 15 11 H 0.000000 12 C 2.180663 0.000000 13 H 2.929707 1.119953 0.000000 14 H 2.292993 1.120503 1.809501 0.000000 15 H 4.132436 3.288071 4.224208 3.322948 0.000000 16 H 3.319524 3.851276 4.893091 4.132795 2.637559 17 C 4.270856 3.822069 3.724745 4.920073 5.551205 18 C 4.855950 3.269312 2.837744 4.303412 4.913581 19 O 4.832901 3.841224 3.366891 4.929643 5.919292 20 H 4.591450 4.219662 4.604712 5.212177 4.465364 21 H 5.146556 3.713163 3.900720 4.620551 3.639144 22 O 4.677837 4.725851 4.649220 5.763391 6.517539 23 O 5.656195 3.824855 3.162566 4.713814 5.507032 16 17 18 19 20 16 H 0.000000 17 C 4.895097 0.000000 18 C 5.474906 2.405009 0.000000 19 O 5.827350 1.398676 1.572983 0.000000 20 H 3.600390 2.176700 3.252386 3.202604 0.000000 21 H 4.379068 3.253967 2.157814 3.273789 2.447493 22 O 5.426653 1.248253 3.601665 2.307219 2.826457 23 O 6.447973 3.478431 1.171913 2.357749 4.380007 21 22 23 21 H 0.000000 22 O 4.421937 0.000000 23 O 2.866014 4.604745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.500430 0.565333 -0.749010 2 6 0 1.410703 1.263183 -0.037787 3 6 0 1.221533 -1.305983 -0.017541 4 6 0 2.403308 -0.781752 -0.737809 5 6 0 -0.347788 0.738335 -0.945056 6 6 0 -0.423319 -0.743648 -0.917890 7 1 0 1.229179 -2.432446 -0.018414 8 1 0 1.549159 2.380444 -0.075931 9 6 0 1.209406 -0.767068 1.399828 10 1 0 0.268187 -1.090660 1.913547 11 1 0 2.073602 -1.206805 1.960530 12 6 0 1.318781 0.756921 1.386667 13 1 0 0.433006 1.219505 1.892348 14 1 0 2.236453 1.080326 1.942378 15 1 0 3.307034 1.149050 -1.202636 16 1 0 3.120061 -1.481755 -1.177713 17 6 0 -1.647974 -1.113447 -0.132642 18 6 0 -1.498221 1.286307 -0.185798 19 8 0 -2.301814 0.034731 0.326133 20 1 0 -0.397083 -1.242512 -1.909335 21 1 0 -0.254752 1.200546 -1.947215 22 8 0 -2.094285 -2.253163 0.112285 23 8 0 -1.909651 2.347835 0.092166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199888 0.7857099 0.6015432 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 461.0436222548 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=899367. SCF Done: E(RAM1) = -0.253705738498E-01 A.U. after 14 cycles Convg = 0.4777D-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 6 -0.010335089 0.004496762 -0.013738543 2 6 -0.018239783 -0.005707616 -0.012206655 3 6 -0.026559730 0.015321014 -0.017716540 4 6 -0.010440241 -0.005820610 -0.013647171 5 6 0.039765101 -0.015085681 0.032949403 6 6 0.049237482 0.006154204 0.038483284 7 1 -0.009645122 -0.009688355 -0.009471218 8 1 -0.012302873 0.011711284 -0.011287812 9 6 -0.013373534 -0.006301366 -0.006495354 10 1 0.000177073 -0.000436020 -0.000519532 11 1 0.000096360 0.000849917 0.000151775 12 6 -0.013866473 0.005134653 -0.006900937 13 1 0.000374575 0.000412881 -0.000493596 14 1 0.000129170 -0.000896477 0.000147037 15 1 -0.002296500 0.000398873 0.000658917 16 1 -0.002249212 -0.000397921 0.000608370 17 6 0.009933168 0.010924010 -0.013030058 18 6 0.007810492 0.132664150 0.029327653 19 8 -0.005325545 -0.024858012 0.038792463 20 1 0.007862132 0.001212800 0.003377768 21 1 0.006044683 -0.001671040 0.003969366 22 8 -0.000400859 -0.052798769 0.007552328 23 8 0.003604723 -0.065618681 -0.050510948 ------------------------------------------------------------------- Cartesian Forces: Max 0.132664150 RMS 0.024491695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.081777525 RMS 0.011190968 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11889 -0.03884 -0.01369 0.00033 0.00182 Eigenvalues --- 0.00278 0.00640 0.00730 0.00884 0.00946 Eigenvalues --- 0.01118 0.01200 0.01320 0.01598 0.01812 Eigenvalues --- 0.01842 0.02100 0.02331 0.02572 0.02722 Eigenvalues --- 0.03138 0.03233 0.03586 0.03769 0.05136 Eigenvalues --- 0.05420 0.05770 0.05839 0.06521 0.06683 Eigenvalues --- 0.06796 0.07143 0.08292 0.08935 0.09231 Eigenvalues --- 0.10065 0.10332 0.10432 0.11316 0.12963 Eigenvalues --- 0.15733 0.17749 0.22918 0.23625 0.25959 Eigenvalues --- 0.26681 0.26766 0.27845 0.28017 0.31241 Eigenvalues --- 0.32269 0.32364 0.32986 0.33812 0.34083 Eigenvalues --- 0.36011 0.36644 0.38035 0.38071 0.42812 Eigenvalues --- 0.55117 0.68918 1.12774 Eigenvectors required to have negative eigenvalues: R9 R18 R12 R27 R28 1 0.44785 0.30827 0.28018 0.24122 -0.20489 A55 R15 A11 A56 R7 1 -0.16831 -0.13282 0.12361 0.12094 -0.12051 RFO step: Lambda0=2.287674300D-02 Lambda=-1.06374799D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.02122344 RMS(Int)= 0.00028449 Iteration 2 RMS(Cart)= 0.00027929 RMS(Int)= 0.00008895 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79036 -0.00725 0.00000 0.01254 0.01253 2.80289 R2 2.55232 0.00362 0.00000 -0.00441 -0.00443 2.54788 R3 2.06760 0.00038 0.00000 -0.00037 -0.00037 2.06723 R4 3.86859 -0.03529 0.00000 -0.16943 -0.16961 3.69897 R5 2.12869 0.00172 0.00000 0.00591 0.00572 2.13441 R6 2.86206 -0.00543 0.00000 0.00605 0.00606 2.86812 R7 4.78947 -0.01998 0.00000 -0.11391 -0.11380 4.67567 R8 2.79666 -0.00706 0.00000 0.00514 0.00513 2.80179 R9 3.69942 -0.03776 0.00000 -0.04284 -0.04279 3.65663 R10 2.12876 0.00141 0.00000 0.00163 0.00163 2.13039 R11 2.86561 -0.00543 0.00000 0.00023 0.00017 2.86578 R12 4.70646 -0.02273 0.00000 -0.02570 -0.02572 4.68074 R13 2.06772 0.00034 0.00000 -0.00039 -0.00039 2.06733 R14 2.80465 -0.01526 0.00000 0.01990 0.02009 2.82474 R15 5.01768 -0.02187 0.00000 -0.13184 -0.13166 4.88602 R16 2.80307 -0.00731 0.00000 0.02043 0.02050 2.82357 R17 2.09292 0.00976 0.00000 0.00708 0.00697 2.09989 R18 4.77762 -0.02038 0.00000 -0.01569 -0.01569 4.76193 R19 2.83657 -0.01028 0.00000 -0.00004 -0.00005 2.83652 R20 2.09795 0.01048 0.00000 0.00351 0.00354 2.10149 R21 2.11659 0.00034 0.00000 0.00008 0.00008 2.11667 R22 2.11665 0.00045 0.00000 -0.00003 -0.00003 2.11662 R23 2.88744 0.00065 0.00000 -0.00016 -0.00022 2.88722 R24 2.11640 0.00032 0.00000 0.00006 0.00006 2.11647 R25 2.11744 0.00047 0.00000 -0.00071 -0.00071 2.11673 R26 2.64311 -0.03183 0.00000 0.00298 0.00287 2.64599 R27 2.35886 -0.05204 0.00000 -0.00275 -0.00275 2.35611 R28 2.97251 -0.05983 0.00000 -0.13960 -0.13966 2.83285 R29 2.21459 0.08178 0.00000 0.01239 0.01239 2.22699 A1 1.99797 0.00153 0.00000 0.00052 0.00054 1.99851 A2 2.08475 0.00014 0.00000 -0.00142 -0.00144 2.08332 A3 2.20006 -0.00170 0.00000 0.00074 0.00073 2.20079 A4 1.87476 -0.00906 0.00000 0.00726 0.00724 1.88200 A5 1.94092 0.00017 0.00000 -0.01166 -0.01185 1.92907 A6 1.91753 0.00722 0.00000 -0.00970 -0.00982 1.90771 A7 1.68142 -0.00846 0.00000 0.00376 0.00372 1.68514 A8 1.85354 -0.00741 0.00000 0.01428 0.01428 1.86782 A9 1.95072 0.00229 0.00000 -0.01086 -0.01115 1.93957 A10 1.65065 0.00121 0.00000 0.00261 0.00260 1.65325 A11 2.29218 -0.00383 0.00000 0.02453 0.02463 2.31681 A12 1.92341 -0.00980 0.00000 -0.01406 -0.01408 1.90934 A13 1.92668 -0.00007 0.00000 0.00357 0.00359 1.93027 A14 1.91283 0.00736 0.00000 -0.00029 -0.00039 1.91244 A15 1.71152 -0.00869 0.00000 -0.00953 -0.00952 1.70199 A16 1.89766 -0.00775 0.00000 -0.00654 -0.00663 1.89103 A17 1.93495 0.00176 0.00000 0.00328 0.00328 1.93823 A18 1.60011 0.00239 0.00000 0.00877 0.00880 1.60891 A19 2.34022 -0.00371 0.00000 -0.00401 -0.00408 2.33614 A20 1.99847 0.00150 0.00000 -0.00129 -0.00127 1.99720 A21 2.19892 -0.00163 0.00000 0.00181 0.00180 2.20072 A22 2.08534 0.00009 0.00000 -0.00058 -0.00060 2.08474 A23 1.86670 0.00410 0.00000 0.01531 0.01529 1.88199 A24 1.92266 -0.00345 0.00000 0.00650 0.00657 1.92923 A25 2.27562 0.00534 0.00000 0.02586 0.02602 2.30165 A26 1.89657 -0.00850 0.00000 -0.02447 -0.02446 1.87211 A27 2.02368 0.00106 0.00000 -0.00952 -0.01006 2.01363 A28 1.72954 -0.00011 0.00000 0.00669 0.00678 1.73632 A29 1.54887 0.00066 0.00000 0.01123 0.01114 1.56001 A30 1.95427 0.00373 0.00000 -0.00417 -0.00469 1.94958 A31 1.82605 0.00703 0.00000 -0.00333 -0.00320 1.82285 A32 1.95427 -0.00431 0.00000 0.00883 0.00867 1.96294 A33 2.26562 0.00815 0.00000 -0.00343 -0.00336 2.26227 A34 1.87245 -0.01024 0.00000 -0.01758 -0.01752 1.85493 A35 2.01656 0.00165 0.00000 0.00557 0.00549 2.02204 A36 1.75441 -0.00043 0.00000 0.01496 0.01486 1.76927 A37 1.57291 -0.00059 0.00000 0.00365 0.00365 1.57657 A38 1.95601 0.00339 0.00000 0.00088 0.00086 1.95687 A39 1.91001 0.00006 0.00000 0.00036 0.00036 1.91037 A40 1.89885 -0.00096 0.00000 0.00059 0.00061 1.89946 A41 1.92393 0.00146 0.00000 -0.00124 -0.00126 1.92267 A42 1.88109 0.00022 0.00000 -0.00016 -0.00016 1.88093 A43 1.93078 0.00030 0.00000 -0.00032 -0.00032 1.93047 A44 1.91841 -0.00114 0.00000 0.00080 0.00081 1.91922 A45 1.92393 0.00170 0.00000 0.00086 0.00091 1.92485 A46 1.91198 -0.00009 0.00000 -0.00285 -0.00286 1.90912 A47 1.89681 -0.00089 0.00000 0.00235 0.00233 1.89913 A48 1.92993 0.00023 0.00000 0.00007 0.00003 1.92996 A49 1.92008 -0.00121 0.00000 -0.00113 -0.00113 1.91895 A50 1.88031 0.00020 0.00000 0.00072 0.00073 1.88104 A51 1.92916 0.00630 0.00000 -0.00331 -0.00334 1.92583 A52 2.23864 0.01064 0.00000 0.02044 0.02045 2.25910 A53 2.11533 -0.01694 0.00000 -0.01714 -0.01713 2.09821 A54 1.84302 0.01015 0.00000 0.02865 0.02874 1.87175 A55 2.38666 0.00989 0.00000 -0.03416 -0.03420 2.35246 A56 2.05350 -0.02004 0.00000 0.00549 0.00545 2.05895 A57 1.88347 0.00228 0.00000 0.01669 0.01656 1.90003 D1 -1.04242 0.00092 0.00000 -0.00960 -0.00953 -1.05194 D2 3.13550 -0.00083 0.00000 -0.02282 -0.02276 3.11274 D3 0.96650 -0.00906 0.00000 0.00622 0.00620 0.97270 D4 -1.44734 -0.00292 0.00000 -0.02036 -0.02041 -1.46775 D5 2.12766 0.00243 0.00000 -0.00406 -0.00400 2.12366 D6 0.02239 0.00068 0.00000 -0.01728 -0.01723 0.00515 D7 -2.14661 -0.00755 0.00000 0.01177 0.01172 -2.13488 D8 1.72274 -0.00141 0.00000 -0.01481 -0.01488 1.70785 D9 0.00226 -0.00005 0.00000 -0.00282 -0.00284 -0.00058 D10 -3.10640 0.00158 0.00000 -0.00060 -0.00061 -3.10701 D11 3.11317 -0.00164 0.00000 -0.00883 -0.00884 3.10433 D12 0.00451 0.00000 0.00000 -0.00661 -0.00661 -0.00210 D13 0.97414 0.00056 0.00000 0.00156 0.00160 0.97574 D14 3.03236 -0.00909 0.00000 -0.01532 -0.01524 3.01712 D15 -1.07692 0.00039 0.00000 0.00202 0.00206 -1.07486 D16 0.98130 -0.00926 0.00000 -0.01486 -0.01478 0.96652 D17 -0.92381 0.00831 0.00000 -0.00949 -0.00946 -0.93327 D18 -3.05127 0.00698 0.00000 -0.00826 -0.00823 -3.05950 D19 1.18173 0.00730 0.00000 -0.00887 -0.00883 1.17291 D20 1.09855 -0.00275 0.00000 0.00194 0.00183 1.10038 D21 -1.02891 -0.00408 0.00000 0.00317 0.00307 -1.02584 D22 -3.07909 -0.00376 0.00000 0.00256 0.00247 -3.07662 D23 -3.08711 0.00124 0.00000 0.02019 0.02009 -3.06702 D24 1.06861 -0.00009 0.00000 0.02142 0.02132 1.08994 D25 -0.98157 0.00023 0.00000 0.02081 0.02073 -0.96084 D26 1.14096 0.00002 0.00000 0.00662 0.00673 1.14769 D27 -0.98650 -0.00130 0.00000 0.00785 0.00797 -0.97854 D28 -3.03668 -0.00099 0.00000 0.00725 0.00737 -3.02931 D29 1.11859 -0.00194 0.00000 -0.01983 -0.01983 1.09877 D30 -2.05361 -0.00349 0.00000 -0.02185 -0.02184 -2.07545 D31 -3.10518 0.00201 0.00000 -0.00915 -0.00915 -3.11432 D32 0.00580 0.00045 0.00000 -0.01117 -0.01116 -0.00536 D33 -0.96908 0.00907 0.00000 -0.00288 -0.00291 -0.97200 D34 2.14190 0.00752 0.00000 -0.00490 -0.00493 2.13697 D35 1.52288 0.00279 0.00000 -0.01558 -0.01558 1.50729 D36 -1.64933 0.00123 0.00000 -0.01760 -0.01760 -1.66693 D37 -1.00023 0.00020 0.00000 0.00477 0.00472 -0.99551 D38 -3.02258 0.01036 0.00000 0.02318 0.02311 -2.99948 D39 1.09662 -0.00153 0.00000 -0.00818 -0.00811 1.08851 D40 -0.92573 0.00863 0.00000 0.01023 0.01028 -0.91545 D41 3.05413 -0.00720 0.00000 -0.00184 -0.00182 3.05230 D42 -1.17788 -0.00745 0.00000 -0.00149 -0.00146 -1.17934 D43 0.92689 -0.00856 0.00000 -0.00088 -0.00085 0.92604 D44 0.95072 0.00507 0.00000 0.01951 0.01951 0.97023 D45 3.00190 0.00482 0.00000 0.01987 0.01987 3.02177 D46 -1.17651 0.00372 0.00000 0.02047 0.02048 -1.15603 D47 -1.09789 -0.00116 0.00000 0.00461 0.00461 -1.09329 D48 0.95329 -0.00141 0.00000 0.00497 0.00497 0.95825 D49 3.05805 -0.00252 0.00000 0.00557 0.00558 3.06363 D50 0.89846 0.00173 0.00000 0.01957 0.01956 0.91801 D51 2.94964 0.00148 0.00000 0.01993 0.01992 2.96956 D52 -1.22878 0.00037 0.00000 0.02053 0.02053 -1.20825 D53 0.00186 0.00021 0.00000 0.00061 0.00056 0.00241 D54 -0.02364 -0.00053 0.00000 0.00068 0.00060 -0.02304 D55 2.08033 -0.00604 0.00000 0.00080 0.00076 2.08109 D56 -2.00740 -0.00868 0.00000 -0.00827 -0.00832 -2.01572 D57 0.02841 0.00108 0.00000 0.00219 0.00221 0.03062 D58 0.00292 0.00033 0.00000 0.00226 0.00225 0.00517 D59 2.10689 -0.00517 0.00000 0.00238 0.00241 2.10929 D60 -1.98084 -0.00781 0.00000 -0.00669 -0.00667 -1.98751 D61 -2.07336 0.00658 0.00000 -0.00247 -0.00237 -2.07573 D62 -2.09885 0.00583 0.00000 -0.00241 -0.00233 -2.10118 D63 0.00511 0.00032 0.00000 -0.00229 -0.00216 0.00295 D64 2.20057 -0.00232 0.00000 -0.01136 -0.01124 2.18933 D65 1.99105 0.00800 0.00000 0.03196 0.03183 2.02289 D66 1.96556 0.00725 0.00000 0.03202 0.03188 1.99743 D67 -2.21366 0.00174 0.00000 0.03214 0.03204 -2.18162 D68 -0.01820 -0.00089 0.00000 0.02307 0.02296 0.00476 D69 -2.03639 0.00204 0.00000 -0.00492 -0.00486 -2.04124 D70 1.10867 0.00231 0.00000 -0.00035 -0.00029 1.10838 D71 0.00332 0.00008 0.00000 0.00295 0.00291 0.00623 D72 -3.13481 0.00035 0.00000 0.00752 0.00748 -3.12733 D73 -2.41050 -0.00111 0.00000 -0.01813 -0.01829 -2.42880 D74 0.73455 -0.00084 0.00000 -0.01357 -0.01373 0.72083 D75 2.26123 -0.00244 0.00000 -0.03241 -0.03239 2.22885 D76 -0.87689 -0.00218 0.00000 -0.02784 -0.02782 -0.90471 D77 1.98120 -0.00048 0.00000 -0.00873 -0.00870 1.97250 D78 -1.17042 -0.00123 0.00000 -0.01003 -0.01000 -1.18042 D79 -0.01278 -0.00069 0.00000 0.00088 0.00087 -0.01190 D80 3.11879 -0.00144 0.00000 -0.00042 -0.00043 3.11836 D81 2.39075 0.00261 0.00000 -0.00418 -0.00422 2.38654 D82 -0.76086 0.00186 0.00000 -0.00548 -0.00552 -0.76638 D83 -2.24393 0.00252 0.00000 0.00634 0.00630 -2.23763 D84 0.88764 0.00176 0.00000 0.00503 0.00500 0.89264 D85 -0.00340 0.00016 0.00000 0.00919 0.00917 0.00577 D86 2.11340 0.00133 0.00000 0.00623 0.00621 2.11961 D87 -2.09493 0.00096 0.00000 0.00645 0.00643 -2.08850 D88 -2.11830 -0.00107 0.00000 0.00977 0.00976 -2.10853 D89 -0.00149 0.00009 0.00000 0.00680 0.00681 0.00531 D90 2.07337 -0.00028 0.00000 0.00702 0.00702 2.08039 D91 2.08958 -0.00082 0.00000 0.00966 0.00965 2.09923 D92 -2.07680 0.00034 0.00000 0.00669 0.00669 -2.07011 D93 -0.00194 -0.00003 0.00000 0.00691 0.00690 0.00497 D94 0.01473 0.00082 0.00000 0.00127 0.00127 0.01600 D95 -3.11766 0.00134 0.00000 0.00223 0.00219 -3.11547 D96 -0.01121 -0.00055 0.00000 -0.00262 -0.00261 -0.01382 D97 3.12771 -0.00070 0.00000 -0.00625 -0.00638 3.12132 Item Value Threshold Converged? Maximum Force 0.081778 0.000450 NO RMS Force 0.011191 0.000300 NO Maximum Displacement 0.082073 0.001800 NO RMS Displacement 0.021257 0.001200 NO Predicted change in Energy=-2.553830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901613 -0.664690 1.378510 2 6 0 0.998228 -1.277898 0.031438 3 6 0 1.011397 1.298804 0.035997 4 6 0 0.908083 0.683574 1.381008 5 6 0 -0.544136 -0.676378 -1.012952 6 6 0 -0.542996 0.818409 -1.011540 7 1 0 1.039892 2.423005 0.115251 8 1 0 1.017488 -2.404508 0.109580 9 6 0 2.245027 0.771069 -0.670714 10 1 0 2.271155 1.164167 -1.719236 11 1 0 3.155648 1.150798 -0.140502 12 6 0 2.239636 -0.756769 -0.669191 13 1 0 2.268554 -1.151584 -1.716880 14 1 0 3.145049 -1.141582 -0.133628 15 1 0 0.865680 -1.310640 2.260635 16 1 0 0.876476 1.326543 2.265537 17 6 0 -0.420297 1.240442 -2.446776 18 6 0 -0.419093 -1.118564 -2.434706 19 8 0 -0.334642 0.117459 -3.278713 20 1 0 -1.405801 1.303546 -0.504700 21 1 0 -1.412913 -1.152343 -0.509483 22 8 0 -0.400057 2.386983 -2.936208 23 8 0 -0.383917 -2.163103 -2.979218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483227 0.000000 3 C 2.381113 2.576740 0.000000 4 C 1.348282 2.382612 1.482645 0.000000 5 C 2.794533 1.957413 2.724210 3.112789 0.000000 6 C 3.162091 2.803156 1.935007 2.801446 1.494788 7 H 3.338983 3.702087 1.127352 2.155258 3.658984 8 H 2.156519 1.129481 3.704048 3.341370 2.585572 9 C 2.839979 2.499158 1.516505 2.450436 3.160958 10 H 3.849206 3.263263 2.164708 3.420591 3.436903 11 H 3.268650 3.253089 2.156587 2.754059 4.217599 12 C 2.447829 1.517745 2.496246 2.837418 2.806069 13 H 3.418631 2.164786 3.264571 3.849104 2.938122 14 H 2.747179 2.157468 3.246032 3.260266 3.820957 15 H 1.093932 2.233374 3.432120 2.180008 3.620255 16 H 2.180014 3.433531 2.233791 1.093983 4.096135 17 C 4.473230 3.807335 2.866587 4.089820 2.396953 18 C 4.060896 2.848868 3.740901 4.423660 1.494171 19 O 4.881578 3.831536 3.767586 4.855703 2.409924 20 H 3.569957 3.568005 2.476939 3.048659 2.218307 21 H 3.026442 2.474260 3.490408 3.511633 1.111214 22 O 5.442778 4.918686 3.465594 4.821948 3.619923 23 O 4.784101 3.428989 4.798253 5.365110 2.470268 6 7 8 9 10 6 C 0.000000 7 H 2.519905 0.000000 8 H 3.752229 4.827569 0.000000 9 C 2.809177 2.190658 3.492849 0.000000 10 H 2.922298 2.542838 4.201391 1.120092 0.000000 11 H 3.814336 2.482005 4.156256 1.120067 1.809670 12 C 3.215810 3.487937 2.194350 1.527848 2.189425 13 H 3.504739 4.200477 2.543804 2.188975 2.315754 14 H 4.267783 4.147278 2.486091 2.180994 2.931607 15 H 4.150223 4.309656 2.417981 3.850833 4.892791 16 H 3.607262 2.419228 4.311470 3.286800 4.224915 17 C 1.501023 3.177198 4.678445 3.237076 2.789094 18 C 2.406785 4.601481 3.192304 3.712130 3.600027 19 O 2.382187 4.327110 4.434986 3.726065 3.212125 20 H 1.112060 2.760243 4.472062 3.693188 3.874859 21 H 2.211941 4.380600 2.803213 4.135943 4.516865 22 O 2.487006 3.374337 5.851892 3.839285 3.179886 23 O 3.575819 5.712737 3.400425 4.566170 4.439335 11 12 13 14 15 11 H 0.000000 12 C 2.181147 0.000000 13 H 2.927946 1.119986 0.000000 14 H 2.292415 1.120126 1.809705 0.000000 15 H 4.131355 3.283049 4.220662 3.310076 0.000000 16 H 3.318816 3.848510 4.892714 4.122385 2.637210 17 C 4.256092 3.771459 3.672119 4.872000 5.506494 18 C 4.815822 3.211974 2.782051 4.242475 4.871731 19 O 4.806067 3.768393 3.290353 4.856439 5.845051 20 H 4.578514 4.190605 4.582350 5.179439 4.431780 21 H 5.129557 3.677376 3.874404 4.573445 3.590348 22 O 4.689047 4.689405 4.596705 5.733498 6.502436 23 O 5.618609 3.767895 3.106810 4.646987 5.453829 16 17 18 19 20 16 H 0.000000 17 C 4.888244 0.000000 18 C 5.454294 2.359037 0.000000 19 O 5.802362 1.400195 1.499077 0.000000 20 H 3.589364 2.178729 3.250405 3.201458 0.000000 21 H 4.368857 3.234782 2.166864 3.231671 2.455904 22 O 5.460056 1.246799 3.541288 2.296155 2.845626 23 O 6.424459 3.445133 1.178471 2.300671 4.380085 21 22 23 21 H 0.000000 22 O 4.409274 0.000000 23 O 2.860080 4.550318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.473507 0.584921 -0.742252 2 6 0 1.352418 1.262923 -0.046959 3 6 0 1.233573 -1.310786 -0.008387 4 6 0 2.411229 -0.761777 -0.722495 5 6 0 -0.310470 0.733940 -0.933779 6 6 0 -0.383481 -0.758965 -0.916618 7 1 0 1.260726 -2.437809 -0.006680 8 1 0 1.486971 2.383924 -0.078241 9 6 0 1.196863 -0.764607 1.405871 10 1 0 0.258243 -1.105493 1.913212 11 1 0 2.065164 -1.181908 1.977240 12 6 0 1.272189 0.761215 1.383217 13 1 0 0.375004 1.207128 1.883805 14 1 0 2.181110 1.107252 1.938917 15 1 0 3.272562 1.186711 -1.185026 16 1 0 3.149911 -1.447386 -1.148042 17 6 0 -1.622708 -1.110805 -0.146167 18 6 0 -1.493416 1.244483 -0.177122 19 8 0 -2.265957 0.050880 0.297982 20 1 0 -0.352457 -1.257473 -1.910200 21 1 0 -0.237085 1.195515 -1.941926 22 8 0 -2.105343 -2.231811 0.108622 23 8 0 -1.908498 2.314216 0.091531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2379128 0.7978889 0.6116398 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 463.0965486749 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=899367. SCF Done: E(RAM1) = -0.496580468690E-01 A.U. after 14 cycles Convg = 0.3162D-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 6 -0.009511383 0.003633901 -0.013144855 2 6 -0.024647789 -0.003014270 -0.015703489 3 6 -0.029758374 0.013085861 -0.019432842 4 6 -0.009878000 -0.004660498 -0.013362232 5 6 0.043454033 -0.016774414 0.037145903 6 6 0.051240575 0.006489404 0.039560373 7 1 -0.009549119 -0.010380628 -0.009262745 8 1 -0.012020092 0.012662862 -0.011106470 9 6 -0.012671664 -0.005801752 -0.005915467 10 1 0.000192590 -0.000396518 -0.000457420 11 1 0.000119387 0.000776852 0.000118769 12 6 -0.012572192 0.004789461 -0.006179465 13 1 0.000359406 0.000419976 -0.000484050 14 1 0.000111012 -0.000883120 0.000098664 15 1 -0.002061139 0.000343332 0.000625919 16 1 -0.001945160 -0.000297215 0.000566233 17 6 0.008641656 0.021531412 -0.009471926 18 6 0.005978564 0.114746163 0.030774933 19 8 -0.003735149 -0.020312059 0.025317131 20 1 0.008326995 -0.000002673 0.002210046 21 1 0.006749992 -0.000669835 0.002582372 22 8 -0.000015199 -0.052376337 0.010789456 23 8 0.003191051 -0.062909904 -0.045268839 ------------------------------------------------------------------- Cartesian Forces: Max 0.114746163 RMS 0.023054911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076771998 RMS 0.010393050 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 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 DSYEVD returned Info= 2111 IAlg= 4 N= 63 NDim= 63 NE2= 27019211 trying DSYEV. Eigenvalues --- -0.12755 -0.03432 -0.01493 0.00033 0.00182 Eigenvalues --- 0.00323 0.00639 0.00810 0.00884 0.01116 Eigenvalues --- 0.01156 0.01319 0.01596 0.01683 0.01816 Eigenvalues --- 0.01856 0.02105 0.02335 0.02627 0.03005 Eigenvalues --- 0.03197 0.03243 0.03620 0.03842 0.05146 Eigenvalues --- 0.05419 0.05779 0.05817 0.06520 0.06682 Eigenvalues --- 0.06795 0.07133 0.08296 0.09204 0.09480 Eigenvalues --- 0.10063 0.10332 0.10761 0.11357 0.13591 Eigenvalues --- 0.15732 0.17996 0.22707 0.23608 0.25946 Eigenvalues --- 0.26656 0.26771 0.27858 0.28019 0.31226 Eigenvalues --- 0.32269 0.32364 0.32991 0.33803 0.34042 Eigenvalues --- 0.36012 0.36644 0.38042 0.38075 0.42825 Eigenvalues --- 0.55547 0.68911 1.13544 Eigenvectors required to have negative eigenvalues: R9 R18 R12 R27 D56 1 0.54025 0.36249 0.33581 0.25600 0.12010 A33 D60 A55 R29 A8 1 -0.11873 0.11112 -0.10727 -0.10565 0.10562 RFO step: Lambda0=4.030172892D-02 Lambda=-7.46352895D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.294 Iteration 1 RMS(Cart)= 0.02263972 RMS(Int)= 0.00027357 Iteration 2 RMS(Cart)= 0.00030368 RMS(Int)= 0.00013448 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80289 -0.00780 0.00000 0.00408 0.00408 2.80697 R2 2.54788 0.00287 0.00000 0.00002 0.00018 2.54806 R3 2.06723 0.00037 0.00000 0.00002 0.00002 2.06726 R4 3.69897 -0.03745 0.00000 -0.17403 -0.17432 3.52465 R5 2.13441 0.00202 0.00000 0.00511 0.00482 2.13923 R6 2.86812 -0.00503 0.00000 0.00569 0.00567 2.87379 R7 4.67567 -0.02082 0.00000 -0.12843 -0.12818 4.54749 R8 2.80179 -0.00752 0.00000 -0.00825 -0.00812 2.79367 R9 3.65663 -0.03877 0.00000 0.06163 0.06145 3.71808 R10 2.13039 0.00141 0.00000 -0.00314 -0.00325 2.12714 R11 2.86578 -0.00515 0.00000 -0.00551 -0.00553 2.86025 R12 4.68074 -0.02310 0.00000 0.03564 0.03562 4.71636 R13 2.06733 0.00034 0.00000 0.00028 0.00028 2.06761 R14 2.82474 -0.01312 0.00000 -0.00321 -0.00325 2.82149 R15 4.88602 -0.02342 0.00000 -0.14712 -0.14686 4.73916 R16 2.82357 -0.00589 0.00000 0.00905 0.00906 2.83264 R17 2.09989 0.00913 0.00000 0.00738 0.00708 2.10697 R18 4.76193 -0.02123 0.00000 0.05778 0.05792 4.81985 R19 2.83652 -0.00958 0.00000 -0.00509 -0.00508 2.83144 R20 2.10149 0.00964 0.00000 -0.00053 -0.00053 2.10096 R21 2.11667 0.00029 0.00000 0.00025 0.00025 2.11692 R22 2.11662 0.00042 0.00000 0.00046 0.00046 2.11708 R23 2.88722 0.00066 0.00000 0.00003 -0.00003 2.88718 R24 2.11647 0.00031 0.00000 0.00011 0.00011 2.11657 R25 2.11673 0.00044 0.00000 -0.00065 -0.00065 2.11608 R26 2.64599 -0.02216 0.00000 -0.02604 -0.02609 2.61990 R27 2.35611 -0.05240 0.00000 0.02748 0.02748 2.38358 R28 2.83285 -0.04577 0.00000 -0.04559 -0.04563 2.78722 R29 2.22699 0.07677 0.00000 0.00811 0.00811 2.23510 A1 1.99851 0.00137 0.00000 0.00248 0.00262 2.00113 A2 2.08332 0.00012 0.00000 -0.00016 -0.00022 2.08309 A3 2.20079 -0.00153 0.00000 -0.00239 -0.00246 2.19833 A4 1.88200 -0.00821 0.00000 0.01253 0.01253 1.89452 A5 1.92907 -0.00031 0.00000 -0.01265 -0.01272 1.91635 A6 1.90771 0.00696 0.00000 -0.00785 -0.00831 1.89939 A7 1.68514 -0.00781 0.00000 0.00616 0.00606 1.69120 A8 1.86782 -0.00710 0.00000 0.01672 0.01682 1.88464 A9 1.93957 0.00205 0.00000 -0.01268 -0.01287 1.92670 A10 1.65325 0.00148 0.00000 -0.00577 -0.00585 1.64740 A11 2.31681 -0.00356 0.00000 0.02949 0.02976 2.34658 A12 1.90934 -0.00916 0.00000 -0.02467 -0.02472 1.88462 A13 1.93027 -0.00066 0.00000 0.01717 0.01697 1.94724 A14 1.91244 0.00716 0.00000 0.00847 0.00790 1.92034 A15 1.70199 -0.00825 0.00000 -0.01618 -0.01624 1.68576 A16 1.89103 -0.00761 0.00000 -0.02030 -0.02030 1.87073 A17 1.93823 0.00159 0.00000 0.01501 0.01484 1.95307 A18 1.60891 0.00280 0.00000 0.00170 0.00186 1.61077 A19 2.33614 -0.00376 0.00000 -0.02230 -0.02235 2.31380 A20 1.99720 0.00144 0.00000 -0.00062 -0.00036 1.99684 A21 2.20072 -0.00149 0.00000 -0.00140 -0.00153 2.19919 A22 2.08474 0.00001 0.00000 0.00217 0.00204 2.08678 A23 1.88199 0.00397 0.00000 0.02699 0.02689 1.90888 A24 1.92923 -0.00426 0.00000 -0.00288 -0.00275 1.92649 A25 2.30165 0.00544 0.00000 0.04056 0.04080 2.34244 A26 1.87211 -0.00628 0.00000 -0.01619 -0.01618 1.85593 A27 2.01363 -0.00024 0.00000 -0.01273 -0.01333 2.00030 A28 1.73632 -0.00147 0.00000 -0.00761 -0.00762 1.72869 A29 1.56001 0.00137 0.00000 0.00320 0.00307 1.56308 A30 1.94958 0.00262 0.00000 -0.00715 -0.00744 1.94214 A31 1.82285 0.00676 0.00000 -0.01467 -0.01462 1.80823 A32 1.96294 -0.00524 0.00000 0.00259 0.00248 1.96541 A33 2.26227 0.00788 0.00000 -0.02146 -0.02138 2.24088 A34 1.85493 -0.00773 0.00000 -0.00323 -0.00326 1.85167 A35 2.02204 0.00054 0.00000 0.01727 0.01710 2.03914 A36 1.76927 -0.00197 0.00000 0.00973 0.00958 1.77885 A37 1.57657 0.00019 0.00000 -0.00953 -0.00944 1.56712 A38 1.95687 0.00233 0.00000 0.00910 0.00901 1.96589 A39 1.91037 0.00018 0.00000 0.00171 0.00162 1.91199 A40 1.89946 -0.00083 0.00000 -0.00002 -0.00005 1.89941 A41 1.92267 0.00109 0.00000 -0.00150 -0.00129 1.92138 A42 1.88093 0.00015 0.00000 -0.00084 -0.00080 1.88012 A43 1.93047 0.00045 0.00000 -0.00028 -0.00030 1.93016 A44 1.91922 -0.00107 0.00000 0.00096 0.00085 1.92007 A45 1.92485 0.00134 0.00000 0.00255 0.00275 1.92760 A46 1.90912 -0.00004 0.00000 -0.00311 -0.00315 1.90597 A47 1.89913 -0.00072 0.00000 0.00136 0.00127 1.90041 A48 1.92996 0.00043 0.00000 0.00031 0.00028 1.93024 A49 1.91895 -0.00120 0.00000 -0.00204 -0.00213 1.91682 A50 1.88104 0.00014 0.00000 0.00089 0.00093 1.88196 A51 1.92583 0.00547 0.00000 0.00517 0.00518 1.93101 A52 2.25910 0.00984 0.00000 0.00787 0.00786 2.26696 A53 2.09821 -0.01532 0.00000 -0.01303 -0.01304 2.08517 A54 1.87175 0.00852 0.00000 0.01182 0.01184 1.88359 A55 2.35246 0.00810 0.00000 -0.01167 -0.01168 2.34078 A56 2.05895 -0.01662 0.00000 -0.00019 -0.00020 2.05874 A57 1.90003 0.00001 0.00000 0.00247 0.00242 1.90244 D1 -1.05194 0.00107 0.00000 -0.02170 -0.02165 -1.07359 D2 3.11274 -0.00112 0.00000 -0.02863 -0.02866 3.08408 D3 0.97270 -0.00813 0.00000 0.00080 0.00074 0.97344 D4 -1.46775 -0.00264 0.00000 -0.03453 -0.03475 -1.50249 D5 2.12366 0.00242 0.00000 -0.01977 -0.01968 2.10398 D6 0.00515 0.00022 0.00000 -0.02670 -0.02668 -0.02153 D7 -2.13488 -0.00679 0.00000 0.00273 0.00272 -2.13217 D8 1.70785 -0.00130 0.00000 -0.03260 -0.03277 1.67508 D9 -0.00058 -0.00015 0.00000 -0.00477 -0.00478 -0.00536 D10 -3.10701 0.00131 0.00000 -0.01018 -0.01014 -3.11716 D11 3.10433 -0.00155 0.00000 -0.00679 -0.00684 3.09749 D12 -0.00210 -0.00009 0.00000 -0.01220 -0.01221 -0.01431 D13 0.97574 0.00034 0.00000 0.00438 0.00437 0.98011 D14 3.01712 -0.00724 0.00000 -0.00091 -0.00091 3.01621 D15 -1.07486 0.00011 0.00000 -0.00158 -0.00147 -1.07633 D16 0.96652 -0.00747 0.00000 -0.00688 -0.00675 0.95976 D17 -0.93327 0.00756 0.00000 -0.00683 -0.00677 -0.94005 D18 -3.05950 0.00618 0.00000 -0.00682 -0.00683 -3.06633 D19 1.17291 0.00645 0.00000 -0.00691 -0.00689 1.16601 D20 1.10038 -0.00238 0.00000 0.01298 0.01288 1.11327 D21 -1.02584 -0.00376 0.00000 0.01299 0.01282 -1.01302 D22 -3.07662 -0.00349 0.00000 0.01290 0.01276 -3.06386 D23 -3.06702 0.00188 0.00000 0.02275 0.02270 -3.04432 D24 1.08994 0.00051 0.00000 0.02275 0.02264 1.11258 D25 -0.96084 0.00078 0.00000 0.02267 0.02258 -0.93826 D26 1.14769 0.00019 0.00000 0.02052 0.02085 1.16854 D27 -0.97854 -0.00118 0.00000 0.02052 0.02078 -0.95775 D28 -3.02931 -0.00091 0.00000 0.02044 0.02073 -3.00859 D29 1.09877 -0.00215 0.00000 -0.03027 -0.03017 1.06860 D30 -2.07545 -0.00354 0.00000 -0.02533 -0.02526 -2.10071 D31 -3.11432 0.00194 0.00000 -0.03187 -0.03198 3.13688 D32 -0.00536 0.00054 0.00000 -0.02693 -0.02707 -0.03243 D33 -0.97200 0.00833 0.00000 0.00414 0.00424 -0.96776 D34 2.13697 0.00693 0.00000 0.00908 0.00915 2.14612 D35 1.50729 0.00224 0.00000 -0.03027 -0.03023 1.47706 D36 -1.66693 0.00084 0.00000 -0.02533 -0.02531 -1.69224 D37 -0.99551 0.00022 0.00000 0.00790 0.00771 -0.98780 D38 -2.99948 0.00796 0.00000 0.01892 0.01874 -2.98074 D39 1.08851 -0.00094 0.00000 -0.00816 -0.00799 1.08052 D40 -0.91545 0.00681 0.00000 0.00285 0.00303 -0.91242 D41 3.05230 -0.00662 0.00000 -0.01065 -0.01067 3.04164 D42 -1.17934 -0.00682 0.00000 -0.01070 -0.01074 -1.19008 D43 0.92604 -0.00799 0.00000 -0.01045 -0.01052 0.91552 D44 0.97023 0.00483 0.00000 0.02633 0.02638 0.99661 D45 3.02177 0.00463 0.00000 0.02629 0.02631 3.04808 D46 -1.15603 0.00345 0.00000 0.02653 0.02653 -1.12951 D47 -1.09329 -0.00151 0.00000 0.02680 0.02693 -1.06636 D48 0.95825 -0.00171 0.00000 0.02675 0.02686 0.98511 D49 3.06363 -0.00288 0.00000 0.02700 0.02708 3.09071 D50 0.91801 0.00175 0.00000 0.02867 0.02850 0.94651 D51 2.96956 0.00154 0.00000 0.02862 0.02842 2.99798 D52 -1.20825 0.00037 0.00000 0.02886 0.02865 -1.17961 D53 0.00241 0.00020 0.00000 0.00030 0.00024 0.00266 D54 -0.02304 -0.00079 0.00000 0.00122 0.00112 -0.02192 D55 2.08109 -0.00607 0.00000 -0.00523 -0.00527 2.07582 D56 -2.01572 -0.00882 0.00000 0.01623 0.01626 -1.99946 D57 0.03062 0.00128 0.00000 0.00212 0.00214 0.03276 D58 0.00517 0.00029 0.00000 0.00304 0.00301 0.00818 D59 2.10929 -0.00498 0.00000 -0.00341 -0.00337 2.10592 D60 -1.98751 -0.00774 0.00000 0.01804 0.01816 -1.96935 D61 -2.07573 0.00650 0.00000 -0.00197 -0.00189 -2.07762 D62 -2.10118 0.00551 0.00000 -0.00105 -0.00102 -2.10220 D63 0.00295 0.00023 0.00000 -0.00750 -0.00740 -0.00446 D64 2.18933 -0.00252 0.00000 0.01396 0.01413 2.20345 D65 2.02289 0.00824 0.00000 0.02949 0.02932 2.05220 D66 1.99743 0.00725 0.00000 0.03040 0.03019 2.02762 D67 -2.18162 0.00197 0.00000 0.02396 0.02381 -2.15782 D68 0.00476 -0.00078 0.00000 0.04541 0.04534 0.05009 D69 -2.04124 0.00155 0.00000 -0.01539 -0.01530 -2.05655 D70 1.10838 0.00192 0.00000 -0.01005 -0.00994 1.09845 D71 0.00623 0.00034 0.00000 0.00595 0.00595 0.01218 D72 -3.12733 0.00071 0.00000 0.01129 0.01132 -3.11601 D73 -2.42880 -0.00139 0.00000 -0.02824 -0.02846 -2.45726 D74 0.72083 -0.00102 0.00000 -0.02290 -0.02309 0.69774 D75 2.22885 -0.00278 0.00000 -0.02728 -0.02736 2.20149 D76 -0.90471 -0.00241 0.00000 -0.02194 -0.02199 -0.92670 D77 1.97250 0.00021 0.00000 -0.01154 -0.01153 1.96098 D78 -1.18042 -0.00068 0.00000 -0.01141 -0.01141 -1.19182 D79 -0.01190 -0.00075 0.00000 0.00652 0.00652 -0.00538 D80 3.11836 -0.00164 0.00000 0.00665 0.00664 3.12500 D81 2.38654 0.00275 0.00000 -0.01509 -0.01511 2.37143 D82 -0.76638 0.00186 0.00000 -0.01497 -0.01499 -0.78137 D83 -2.23763 0.00268 0.00000 -0.01931 -0.01926 -2.25689 D84 0.89264 0.00179 0.00000 -0.01919 -0.01914 0.87350 D85 0.00577 0.00021 0.00000 0.01552 0.01545 0.02122 D86 2.11961 0.00133 0.00000 0.01351 0.01351 2.13313 D87 -2.08850 0.00102 0.00000 0.01352 0.01349 -2.07501 D88 -2.10853 -0.00102 0.00000 0.01454 0.01447 -2.09406 D89 0.00531 0.00010 0.00000 0.01253 0.01253 0.01784 D90 2.08039 -0.00022 0.00000 0.01254 0.01251 2.09290 D91 2.09923 -0.00081 0.00000 0.01515 0.01511 2.11434 D92 -2.07011 0.00031 0.00000 0.01314 0.01317 -2.05694 D93 0.00497 0.00000 0.00000 0.01315 0.01315 0.01812 D94 0.01600 0.00102 0.00000 -0.00279 -0.00277 0.01324 D95 -3.11547 0.00165 0.00000 -0.00304 -0.00301 -3.11848 D96 -0.01382 -0.00083 0.00000 -0.00203 -0.00207 -0.01589 D97 3.12132 -0.00102 0.00000 -0.00639 -0.00651 3.11481 Item Value Threshold Converged? Maximum Force 0.076772 0.000450 NO RMS Force 0.010393 0.000300 NO Maximum Displacement 0.086045 0.001800 NO RMS Displacement 0.022636 0.001200 NO Predicted change in Energy=-1.302781D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879263 -0.660417 1.360065 2 6 0 0.959277 -1.257827 0.002469 3 6 0 1.035338 1.319558 0.053701 4 6 0 0.915410 0.687252 1.384611 5 6 0 -0.512663 -0.681045 -0.987258 6 6 0 -0.543651 0.811599 -1.004566 7 1 0 1.056265 2.442446 0.129424 8 1 0 0.983316 -2.386861 0.081191 9 6 0 2.250671 0.779661 -0.669067 10 1 0 2.276004 1.183996 -1.713470 11 1 0 3.172770 1.136932 -0.142582 12 6 0 2.216246 -0.747702 -0.684893 13 1 0 2.242519 -1.131499 -1.736798 14 1 0 3.112173 -1.153344 -0.149462 15 1 0 0.832912 -1.317725 2.233284 16 1 0 0.890881 1.315114 2.280330 17 6 0 -0.426174 1.212799 -2.443400 18 6 0 -0.384303 -1.116707 -2.415763 19 8 0 -0.323531 0.094090 -3.255826 20 1 0 -1.399955 1.301776 -0.492193 21 1 0 -1.392774 -1.158044 -0.496328 22 8 0 -0.421536 2.361167 -2.965133 23 8 0 -0.338384 -2.168479 -2.954831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485384 0.000000 3 C 2.377235 2.579015 0.000000 4 C 1.348377 2.386540 1.478349 0.000000 5 C 2.729067 1.865166 2.735382 3.088267 0.000000 6 C 3.127778 2.748716 1.967526 2.802230 1.493066 7 H 3.342688 3.703720 1.125633 2.162415 3.669429 8 H 2.151036 1.132031 3.706886 3.339714 2.507857 9 C 2.841119 2.503999 1.513578 2.451338 3.141802 10 H 3.846993 3.262010 2.163451 3.419952 3.432553 11 H 3.278503 3.264270 2.154181 2.762282 4.195347 12 C 2.444789 1.520745 2.492715 2.834451 2.746419 13 H 3.416276 2.165113 3.266627 3.848671 2.890631 14 H 2.739987 2.160777 3.235701 3.250683 3.750254 15 H 1.093945 2.235194 3.427364 2.178758 3.547933 16 H 2.179391 3.437055 2.231314 1.094131 4.078200 17 C 4.436152 3.742424 2.895328 4.090198 2.390497 18 C 4.007702 2.770012 3.748201 4.402995 1.498968 19 O 4.829331 3.753633 3.781701 4.839470 2.404788 20 H 3.532124 3.515997 2.495790 3.043181 2.227994 21 H 2.975900 2.406429 3.512373 3.502965 1.114960 22 O 5.434095 4.879592 3.510098 4.848679 3.629786 23 O 4.730248 3.355419 4.806742 5.343965 2.472686 6 7 8 9 10 6 C 0.000000 7 H 2.550554 0.000000 8 H 3.706838 4.830099 0.000000 9 C 2.814572 2.197510 3.492268 0.000000 10 H 2.931156 2.543170 4.200342 1.120225 0.000000 11 H 3.828922 2.501589 4.154624 1.120311 1.809446 12 C 3.186008 3.490804 2.189485 1.527832 2.189292 13 H 3.474844 4.202745 2.542953 2.189212 2.315855 14 H 4.237600 4.151414 2.471193 2.179147 2.934017 15 H 4.112496 4.314511 2.407733 3.851326 4.890602 16 H 3.619661 2.434055 4.306898 3.291608 4.229207 17 C 1.498334 3.213889 4.617117 3.240580 2.799176 18 C 2.394835 4.606602 3.117443 3.686494 3.586597 19 O 2.373066 4.344943 4.358744 3.713198 3.213151 20 H 1.111780 2.778589 4.428859 3.692013 3.875314 21 H 2.204271 4.399191 2.736663 4.130282 4.519570 22 O 2.501978 3.430275 5.813559 3.861835 3.198298 23 O 3.567427 5.719992 3.318435 4.540864 4.428892 11 12 13 14 15 11 H 0.000000 12 C 2.181945 0.000000 13 H 2.924495 1.120043 0.000000 14 H 2.291088 1.119784 1.810086 0.000000 15 H 4.140654 3.279375 4.217016 3.301443 0.000000 16 H 3.333057 3.847641 4.893889 4.114767 2.633897 17 C 4.272226 3.730723 3.621731 4.835357 5.464451 18 C 4.785290 3.145621 2.713190 4.166869 4.809954 19 O 4.796241 3.710631 3.223992 4.796837 5.784541 20 H 4.589032 4.161058 4.553843 5.148240 4.390411 21 H 5.122132 3.637164 3.841200 4.518283 3.525615 22 O 4.731234 4.671451 4.561218 5.724237 6.490873 23 O 5.582355 3.700995 3.036444 4.561462 5.386303 16 17 18 19 20 16 H 0.000000 17 C 4.904969 0.000000 18 C 5.439957 2.330046 0.000000 19 O 5.797819 1.386391 1.474933 0.000000 20 H 3.596525 2.182516 3.252803 3.202321 0.000000 21 H 4.363647 3.216567 2.168629 3.213401 2.459834 22 O 5.507408 1.261339 3.521193 2.287738 2.862699 23 O 6.407294 3.420864 1.182763 2.282550 4.385680 21 22 23 21 H 0.000000 22 O 4.407170 0.000000 23 O 2.859538 4.530420 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.442463 0.597890 -0.743363 2 6 0 1.294337 1.253103 -0.065964 3 6 0 1.266704 -1.324534 0.013688 4 6 0 2.424378 -0.749790 -0.703931 5 6 0 -0.277490 0.729852 -0.922943 6 6 0 -0.369297 -0.760389 -0.922474 7 1 0 1.296709 -2.449767 0.013343 8 1 0 1.422512 2.377467 -0.095476 9 6 0 1.195436 -0.762056 1.417061 10 1 0 0.259691 -1.120842 1.917619 11 1 0 2.066771 -1.148108 2.005988 12 6 0 1.229578 0.764753 1.372780 13 1 0 0.320504 1.193658 1.866865 14 1 0 2.128913 1.140667 1.923960 15 1 0 3.226784 1.216977 -1.188657 16 1 0 3.184917 -1.415756 -1.122491 17 6 0 -1.614557 -1.099549 -0.161355 18 6 0 -1.473659 1.226223 -0.168158 19 8 0 -2.245044 0.052644 0.282513 20 1 0 -0.320888 -1.266505 -1.911189 21 1 0 -0.218544 1.191070 -1.936323 22 8 0 -2.125181 -2.224194 0.094404 23 8 0 -1.889116 2.300065 0.102372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2466637 0.8067431 0.6181781 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 464.3713139121 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=899367. SCF Done: E(RAM1) = -0.608905462942E-01 A.U. after 13 cycles Convg = 0.4169D-08 -V/T = 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008887846 0.004657790 -0.010295532 2 6 -0.029990206 -0.001374734 -0.019909419 3 6 -0.029704533 0.011757887 -0.020588383 4 6 -0.009653030 -0.005280402 -0.011346162 5 6 0.046352082 -0.022388455 0.040942210 6 6 0.050265801 0.013401255 0.039404373 7 1 -0.009283437 -0.010559149 -0.008964691 8 1 -0.011377301 0.012726349 -0.010771963 9 6 -0.011879249 -0.005316139 -0.005725801 10 1 0.000166007 -0.000346415 -0.000435558 11 1 0.000211597 0.000688135 0.000067532 12 6 -0.010762352 0.004694601 -0.005945815 13 1 0.000453857 0.000473931 -0.000508969 14 1 0.000109207 -0.000963110 0.000056136 15 1 -0.002005803 0.000331163 0.000592049 16 1 -0.001671242 -0.000243034 0.000555167 17 6 0.007104688 0.056975610 -0.014567273 18 6 0.003345482 0.096378989 0.028562310 19 8 -0.001866760 -0.023505853 0.012710018 20 1 0.008461040 -0.000856159 0.001478113 21 1 0.006498435 -0.000387711 0.001531225 22 8 0.000503661 -0.073600209 0.023788140 23 8 0.003609905 -0.057264341 -0.040627707 ------------------------------------------------------------------- Cartesian Forces: Max 0.096378989 RMS 0.023542191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076845994 RMS 0.010427046 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 --- -0.10402 -0.03947 -0.00212 0.00032 0.00182 Eigenvalues --- 0.00349 0.00635 0.00798 0.00883 0.01117 Eigenvalues --- 0.01138 0.01317 0.01449 0.01598 0.01813 Eigenvalues --- 0.01850 0.02106 0.02333 0.02390 0.02713 Eigenvalues --- 0.03106 0.03234 0.03522 0.03782 0.05138 Eigenvalues --- 0.05414 0.05753 0.05804 0.06517 0.06679 Eigenvalues --- 0.06793 0.07097 0.08288 0.09192 0.09496 Eigenvalues --- 0.10065 0.10319 0.10526 0.11338 0.14250 Eigenvalues --- 0.15725 0.18696 0.22708 0.23645 0.25943 Eigenvalues --- 0.26651 0.26997 0.27871 0.28032 0.31218 Eigenvalues --- 0.32269 0.32364 0.32992 0.33848 0.34081 Eigenvalues --- 0.36010 0.36643 0.38042 0.38076 0.42816 Eigenvalues --- 0.57721 0.68887 1.13512 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R18 R15 1 0.51592 0.34787 0.32518 0.32404 0.21743 R27 R7 D56 A55 D60 1 0.20411 0.18115 0.10940 -0.09980 0.09669 RFO step: Lambda0=6.120170645D-02 Lambda=-5.28754788D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.02605141 RMS(Int)= 0.00048149 Iteration 2 RMS(Cart)= 0.00043460 RMS(Int)= 0.00012964 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80697 -0.00559 0.00000 0.01324 0.01339 2.82036 R2 2.54806 0.00189 0.00000 -0.00113 -0.00104 2.54703 R3 2.06726 0.00036 0.00000 -0.00061 -0.00061 2.06664 R4 3.52465 -0.03881 0.00000 -0.05764 -0.05784 3.46682 R5 2.13923 0.00294 0.00000 0.00444 0.00434 2.14357 R6 2.87379 -0.00372 0.00000 0.00971 0.00980 2.88359 R7 4.54749 -0.02073 0.00000 -0.04425 -0.04426 4.50324 R8 2.79367 -0.00554 0.00000 0.00105 0.00098 2.79465 R9 3.71808 -0.03813 0.00000 0.13602 0.13583 3.85391 R10 2.12714 0.00143 0.00000 -0.00632 -0.00638 2.12076 R11 2.86025 -0.00422 0.00000 -0.00156 -0.00164 2.85860 R12 4.71636 -0.02269 0.00000 0.09514 0.09539 4.81175 R13 2.06761 0.00035 0.00000 -0.00057 -0.00057 2.06704 R14 2.82149 -0.00608 0.00000 0.01838 0.01850 2.83998 R15 4.73916 -0.02437 0.00000 -0.05484 -0.05469 4.68447 R16 2.83264 -0.00253 0.00000 0.02489 0.02497 2.85761 R17 2.10697 0.00893 0.00000 -0.00128 -0.00130 2.10567 R18 4.81985 -0.02121 0.00000 0.09937 0.09940 4.91925 R19 2.83144 -0.00913 0.00000 -0.00699 -0.00695 2.82449 R20 2.10096 0.00853 0.00000 -0.01067 -0.01088 2.09008 R21 2.11692 0.00028 0.00000 -0.00036 -0.00036 2.11656 R22 2.11708 0.00043 0.00000 -0.00002 -0.00002 2.11706 R23 2.88718 0.00105 0.00000 0.00064 0.00065 2.88784 R24 2.11657 0.00033 0.00000 -0.00020 -0.00020 2.11637 R25 2.11608 0.00046 0.00000 -0.00103 -0.00103 2.11506 R26 2.61990 -0.00783 0.00000 0.08201 0.08181 2.70171 R27 2.38358 -0.07685 0.00000 -0.02125 -0.02125 2.36234 R28 2.78722 -0.03555 0.00000 -0.14189 -0.14205 2.64517 R29 2.23510 0.06958 0.00000 0.00906 0.00906 2.24416 A1 2.00113 0.00139 0.00000 -0.00055 -0.00033 2.00080 A2 2.08309 0.00005 0.00000 -0.00195 -0.00206 2.08104 A3 2.19833 -0.00149 0.00000 0.00245 0.00234 2.20067 A4 1.89452 -0.00712 0.00000 0.02557 0.02561 1.92013 A5 1.91635 -0.00042 0.00000 -0.01291 -0.01332 1.90302 A6 1.89939 0.00618 0.00000 -0.01952 -0.02005 1.87934 A7 1.69120 -0.00696 0.00000 0.01920 0.01902 1.71023 A8 1.88464 -0.00651 0.00000 0.02818 0.02828 1.91292 A9 1.92670 0.00182 0.00000 -0.01659 -0.01688 1.90982 A10 1.64740 0.00142 0.00000 -0.00485 -0.00464 1.64275 A11 2.34658 -0.00297 0.00000 0.03196 0.03206 2.37864 A12 1.88462 -0.00850 0.00000 -0.00494 -0.00487 1.87975 A13 1.94724 -0.00101 0.00000 0.01177 0.01181 1.95905 A14 1.92034 0.00660 0.00000 -0.00282 -0.00311 1.91723 A15 1.68576 -0.00776 0.00000 0.00225 0.00237 1.68813 A16 1.87073 -0.00730 0.00000 -0.00162 -0.00160 1.86913 A17 1.95307 0.00157 0.00000 0.00900 0.00899 1.96206 A18 1.61077 0.00296 0.00000 -0.00553 -0.00563 1.60514 A19 2.31380 -0.00378 0.00000 -0.01186 -0.01176 2.30204 A20 1.99684 0.00158 0.00000 -0.00387 -0.00387 1.99297 A21 2.19919 -0.00150 0.00000 0.00450 0.00449 2.20368 A22 2.08678 -0.00012 0.00000 -0.00056 -0.00057 2.08621 A23 1.90888 0.00324 0.00000 0.01161 0.01160 1.92048 A24 1.92649 -0.00452 0.00000 0.01569 0.01572 1.94220 A25 2.34244 0.00516 0.00000 0.01869 0.01868 2.36113 A26 1.85593 -0.00407 0.00000 -0.01775 -0.01768 1.83825 A27 2.00030 -0.00137 0.00000 -0.00917 -0.00942 1.99087 A28 1.72869 -0.00250 0.00000 0.01213 0.01207 1.74076 A29 1.56308 0.00201 0.00000 0.00172 0.00183 1.56491 A30 1.94214 0.00155 0.00000 -0.00347 -0.00378 1.93836 A31 1.80823 0.00611 0.00000 -0.02474 -0.02476 1.78347 A32 1.96541 -0.00561 0.00000 0.01587 0.01571 1.98113 A33 2.24088 0.00722 0.00000 -0.03370 -0.03358 2.20730 A34 1.85167 -0.00615 0.00000 -0.00330 -0.00303 1.84864 A35 2.03914 0.00012 0.00000 0.01736 0.01713 2.05627 A36 1.77885 -0.00279 0.00000 0.02234 0.02208 1.80094 A37 1.56712 0.00082 0.00000 -0.00683 -0.00683 1.56029 A38 1.96589 0.00177 0.00000 0.00655 0.00634 1.97223 A39 1.91199 0.00024 0.00000 0.00328 0.00330 1.91529 A40 1.89941 -0.00086 0.00000 -0.00076 -0.00078 1.89863 A41 1.92138 0.00111 0.00000 -0.00420 -0.00420 1.91719 A42 1.88012 0.00014 0.00000 -0.00100 -0.00100 1.87912 A43 1.93016 0.00051 0.00000 -0.00060 -0.00057 1.92960 A44 1.92007 -0.00118 0.00000 0.00338 0.00335 1.92342 A45 1.92760 0.00130 0.00000 0.00036 0.00055 1.92815 A46 1.90597 -0.00009 0.00000 -0.00355 -0.00363 1.90234 A47 1.90041 -0.00060 0.00000 0.00229 0.00225 1.90266 A48 1.93024 0.00065 0.00000 0.00125 0.00122 1.93147 A49 1.91682 -0.00141 0.00000 -0.00090 -0.00099 1.91583 A50 1.88196 0.00011 0.00000 0.00056 0.00060 1.88256 A51 1.93101 0.00423 0.00000 -0.02236 -0.02241 1.90860 A52 2.26696 0.00841 0.00000 0.02617 0.02620 2.29316 A53 2.08517 -0.01264 0.00000 -0.00380 -0.00378 2.08139 A54 1.88359 0.00691 0.00000 0.03197 0.03199 1.91558 A55 2.34078 0.00782 0.00000 -0.06040 -0.06041 2.28037 A56 2.05874 -0.01473 0.00000 0.02841 0.02840 2.08714 A57 1.90244 -0.00093 0.00000 0.01140 0.01104 1.91348 D1 -1.07359 0.00076 0.00000 -0.02065 -0.02063 -1.09422 D2 3.08408 -0.00171 0.00000 -0.02406 -0.02389 3.06019 D3 0.97344 -0.00755 0.00000 0.01639 0.01620 0.98964 D4 -1.50249 -0.00288 0.00000 -0.02418 -0.02416 -1.52665 D5 2.10398 0.00216 0.00000 -0.01927 -0.01927 2.08471 D6 -0.02153 -0.00031 0.00000 -0.02268 -0.02254 -0.04407 D7 -2.13217 -0.00615 0.00000 0.01777 0.01756 -2.11461 D8 1.67508 -0.00148 0.00000 -0.02280 -0.02280 1.65228 D9 -0.00536 -0.00032 0.00000 -0.00681 -0.00690 -0.01226 D10 -3.11716 0.00122 0.00000 -0.00901 -0.00903 -3.12619 D11 3.09749 -0.00179 0.00000 -0.00841 -0.00847 3.08901 D12 -0.01431 -0.00024 0.00000 -0.01060 -0.01061 -0.02492 D13 0.98011 -0.00007 0.00000 0.00413 0.00437 0.98448 D14 3.01621 -0.00571 0.00000 -0.00145 -0.00096 3.01525 D15 -1.07633 0.00006 0.00000 -0.00214 -0.00246 -1.07879 D16 0.95976 -0.00559 0.00000 -0.00771 -0.00779 0.95198 D17 -0.94005 0.00706 0.00000 -0.02000 -0.01980 -0.95984 D18 -3.06633 0.00548 0.00000 -0.01946 -0.01930 -3.08563 D19 1.16601 0.00575 0.00000 -0.01943 -0.01924 1.14678 D20 1.11327 -0.00165 0.00000 0.01540 0.01534 1.12861 D21 -1.01302 -0.00323 0.00000 0.01594 0.01585 -0.99718 D22 -3.06386 -0.00296 0.00000 0.01597 0.01591 -3.04795 D23 -3.04432 0.00254 0.00000 0.01847 0.01830 -3.02602 D24 1.11258 0.00096 0.00000 0.01901 0.01880 1.13137 D25 -0.93826 0.00123 0.00000 0.01904 0.01886 -0.91940 D26 1.16854 0.00057 0.00000 0.01797 0.01814 1.18668 D27 -0.95775 -0.00101 0.00000 0.01851 0.01864 -0.93911 D28 -3.00859 -0.00075 0.00000 0.01854 0.01870 -2.98989 D29 1.06860 -0.00198 0.00000 -0.01570 -0.01571 1.05288 D30 -2.10071 -0.00344 0.00000 -0.01356 -0.01364 -2.11434 D31 3.13688 0.00185 0.00000 -0.02744 -0.02736 3.10952 D32 -0.03243 0.00039 0.00000 -0.02530 -0.02528 -0.05771 D33 -0.96776 0.00801 0.00000 -0.00941 -0.00937 -0.97713 D34 2.14612 0.00655 0.00000 -0.00727 -0.00729 2.13883 D35 1.47706 0.00195 0.00000 -0.02413 -0.02402 1.45305 D36 -1.69224 0.00049 0.00000 -0.02199 -0.02194 -1.71418 D37 -0.98780 0.00006 0.00000 0.00276 0.00288 -0.98492 D38 -2.98074 0.00636 0.00000 0.01345 0.01358 -2.96716 D39 1.08052 -0.00060 0.00000 -0.00403 -0.00417 1.07635 D40 -0.91242 0.00571 0.00000 0.00665 0.00653 -0.90589 D41 3.04164 -0.00625 0.00000 0.00318 0.00321 3.04484 D42 -1.19008 -0.00645 0.00000 0.00340 0.00343 -1.18666 D43 0.91552 -0.00776 0.00000 0.00450 0.00448 0.92000 D44 0.99661 0.00450 0.00000 0.01149 0.01155 1.00816 D45 3.04808 0.00431 0.00000 0.01171 0.01177 3.05985 D46 -1.12951 0.00300 0.00000 0.01281 0.01282 -1.11668 D47 -1.06636 -0.00154 0.00000 0.02284 0.02284 -1.04352 D48 0.98511 -0.00174 0.00000 0.02306 0.02306 1.00817 D49 3.09071 -0.00304 0.00000 0.02416 0.02411 3.11483 D50 0.94651 0.00182 0.00000 0.01432 0.01422 0.96073 D51 2.99798 0.00162 0.00000 0.01454 0.01444 3.01242 D52 -1.17961 0.00032 0.00000 0.01564 0.01549 -1.16411 D53 0.00266 0.00030 0.00000 0.00048 0.00046 0.00312 D54 -0.02192 -0.00075 0.00000 0.00229 0.00222 -0.01970 D55 2.07582 -0.00587 0.00000 0.00551 0.00557 2.08138 D56 -1.99946 -0.00860 0.00000 0.02422 0.02436 -1.97510 D57 0.03276 0.00150 0.00000 0.00008 0.00010 0.03286 D58 0.00818 0.00045 0.00000 0.00188 0.00187 0.01005 D59 2.10592 -0.00468 0.00000 0.00510 0.00521 2.11113 D60 -1.96935 -0.00740 0.00000 0.02382 0.02400 -1.94535 D61 -2.07762 0.00624 0.00000 -0.01425 -0.01421 -2.09183 D62 -2.10220 0.00520 0.00000 -0.01245 -0.01244 -2.11464 D63 -0.00446 0.00007 0.00000 -0.00923 -0.00910 -0.01356 D64 2.20345 -0.00265 0.00000 0.00949 0.00969 2.21315 D65 2.05220 0.00818 0.00000 0.00933 0.00921 2.06141 D66 2.02762 0.00713 0.00000 0.01114 0.01097 2.03859 D67 -2.15782 0.00201 0.00000 0.01436 0.01431 -2.14351 D68 0.05009 -0.00072 0.00000 0.03308 0.03311 0.08320 D69 -2.05655 0.00152 0.00000 -0.00384 -0.00374 -2.06029 D70 1.09845 0.00180 0.00000 -0.00192 -0.00187 1.09658 D71 0.01218 0.00060 0.00000 0.00809 0.00806 0.02024 D72 -3.11601 0.00088 0.00000 0.01002 0.00994 -3.10607 D73 -2.45726 -0.00145 0.00000 -0.01167 -0.01161 -2.46887 D74 0.69774 -0.00117 0.00000 -0.00974 -0.00974 0.68800 D75 2.20149 -0.00292 0.00000 -0.01774 -0.01769 2.18380 D76 -0.92670 -0.00264 0.00000 -0.01582 -0.01582 -0.94252 D77 1.96098 0.00039 0.00000 -0.01516 -0.01526 1.94572 D78 -1.19182 -0.00051 0.00000 -0.01457 -0.01466 -1.20648 D79 -0.00538 -0.00062 0.00000 0.00839 0.00836 0.00297 D80 3.12500 -0.00152 0.00000 0.00898 0.00896 3.13396 D81 2.37143 0.00257 0.00000 -0.01996 -0.01994 2.35149 D82 -0.78137 0.00167 0.00000 -0.01937 -0.01934 -0.80071 D83 -2.25689 0.00270 0.00000 -0.01620 -0.01617 -2.27306 D84 0.87350 0.00180 0.00000 -0.01560 -0.01557 0.85793 D85 0.02122 0.00036 0.00000 0.01410 0.01415 0.03537 D86 2.13313 0.00154 0.00000 0.01070 0.01076 2.14389 D87 -2.07501 0.00119 0.00000 0.01161 0.01164 -2.06337 D88 -2.09406 -0.00100 0.00000 0.01315 0.01316 -2.08090 D89 0.01784 0.00017 0.00000 0.00976 0.00977 0.02761 D90 2.09290 -0.00018 0.00000 0.01067 0.01065 2.10354 D91 2.11434 -0.00075 0.00000 0.01264 0.01265 2.12699 D92 -2.05694 0.00043 0.00000 0.00924 0.00926 -2.04768 D93 0.01812 0.00008 0.00000 0.01015 0.01014 0.02825 D94 0.01324 0.00104 0.00000 -0.00319 -0.00327 0.00997 D95 -3.11848 0.00169 0.00000 -0.00395 -0.00402 -3.12250 D96 -0.01589 -0.00099 0.00000 -0.00314 -0.00309 -0.01898 D97 3.11481 -0.00105 0.00000 -0.00550 -0.00552 3.10929 Item Value Threshold Converged? Maximum Force 0.076846 0.000450 NO RMS Force 0.010427 0.000300 NO Maximum Displacement 0.120251 0.001800 NO RMS Displacement 0.025966 0.001200 NO Predicted change in Energy=-8.602442D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879660 -0.660148 1.355086 2 6 0 0.937808 -1.237054 -0.020147 3 6 0 1.066539 1.333807 0.079798 4 6 0 0.938644 0.685542 1.402839 5 6 0 -0.512700 -0.681117 -0.996147 6 6 0 -0.570265 0.820392 -1.023124 7 1 0 1.079573 2.453481 0.154781 8 1 0 0.968608 -2.368515 0.054301 9 6 0 2.278607 0.789936 -0.643650 10 1 0 2.317132 1.206012 -1.682821 11 1 0 3.201506 1.129579 -0.107022 12 6 0 2.220166 -0.736722 -0.678700 13 1 0 2.257411 -1.109537 -1.734106 14 1 0 3.100126 -1.161871 -0.133157 15 1 0 0.831417 -1.333769 2.215269 16 1 0 0.925004 1.302081 2.306255 17 6 0 -0.465075 1.208881 -2.462570 18 6 0 -0.394423 -1.102585 -2.443582 19 8 0 -0.354917 0.030456 -3.264552 20 1 0 -1.412133 1.314032 -0.502678 21 1 0 -1.393062 -1.160977 -0.510038 22 8 0 -0.470216 2.328278 -3.019042 23 8 0 -0.349336 -2.183444 -2.933484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492470 0.000000 3 C 2.374266 2.576021 0.000000 4 C 1.347829 2.391917 1.478865 0.000000 5 C 2.732655 1.834561 2.776971 3.119181 0.000000 6 C 3.154388 2.741045 2.039401 2.860120 1.502854 7 H 3.342960 3.697397 1.122257 2.168667 3.699415 8 H 2.149063 1.134327 3.703705 3.338671 2.478917 9 C 2.838088 2.509021 1.512707 2.448371 3.174846 10 H 3.844184 3.261225 2.164980 3.419417 3.469975 11 H 3.275950 3.276099 2.152835 2.756337 4.226640 12 C 2.437028 1.525931 2.488627 2.828063 2.751803 13 H 3.412221 2.166856 3.267775 3.847321 2.898559 14 H 2.719754 2.166574 3.226335 3.231752 3.745449 15 H 1.093621 2.240035 3.425125 2.179256 3.542004 16 H 2.181083 3.443765 2.231177 1.093831 4.111681 17 C 4.458259 3.730429 2.970703 4.145563 2.392646 18 C 4.030995 2.768747 3.799719 4.446282 1.512182 19 O 4.831374 3.715358 3.860562 4.887431 2.382624 20 H 3.549788 3.501871 2.546269 3.090656 2.243460 21 H 2.982412 2.383009 3.552674 3.536324 1.114273 22 O 5.466795 4.866980 3.599083 4.923058 3.626344 23 O 4.714095 3.322638 4.843100 5.356647 2.457020 6 7 8 9 10 6 C 0.000000 7 H 2.603153 0.000000 8 H 3.701095 4.824319 0.000000 9 C 2.874196 2.200581 3.489849 0.000000 10 H 2.986799 2.542540 4.196826 1.120035 0.000000 11 H 3.893725 2.514728 4.153134 1.120299 1.808618 12 C 3.213991 3.488988 2.183217 1.528178 2.189035 13 H 3.496551 4.201225 2.538590 2.190329 2.316887 14 H 4.265346 4.151664 2.456522 2.178313 2.936223 15 H 4.134284 4.318617 2.399855 3.844203 4.883946 16 H 3.681388 2.445087 4.306562 3.285799 4.226106 17 C 1.494655 3.284127 4.603026 3.318399 2.889410 18 C 2.397178 4.644325 3.114459 3.737176 3.641553 19 O 2.386289 4.429521 4.303669 3.792280 3.320189 20 H 1.106023 2.817658 4.420330 3.730431 3.913033 21 H 2.205918 4.429471 2.711847 4.159936 4.554514 22 O 2.503482 3.534215 5.794439 3.945252 3.288507 23 O 3.566695 5.751541 3.270793 4.581530 4.490281 11 12 13 14 15 11 H 0.000000 12 C 2.184702 0.000000 13 H 2.924441 1.119937 0.000000 14 H 2.293840 1.119241 1.809958 0.000000 15 H 4.132607 3.264988 4.204913 3.269815 0.000000 16 H 3.322067 3.839807 4.890371 4.093036 2.639080 17 C 4.358751 3.765379 3.649336 4.874145 5.479793 18 C 4.834540 3.175648 2.745110 4.189684 4.822968 19 O 4.881210 3.729108 3.235136 4.812962 5.770350 20 H 4.634246 4.174946 4.566799 5.160148 4.408129 21 H 5.149672 3.641958 3.850576 4.508966 3.522139 22 O 4.837177 4.702082 4.572699 5.766872 6.519421 23 O 5.619029 3.712061 3.063807 4.558973 5.350306 16 17 18 19 20 16 H 0.000000 17 C 4.968168 0.000000 18 C 5.484912 2.312623 0.000000 19 O 5.855691 1.429685 1.399762 0.000000 20 H 3.654101 2.179255 3.262343 3.223852 0.000000 21 H 4.401317 3.207767 2.176989 3.175627 2.475094 22 O 5.599867 1.250095 3.479614 2.313775 2.871932 23 O 6.420879 3.426810 1.187558 2.238524 4.389839 21 22 23 21 H 0.000000 22 O 4.395640 0.000000 23 O 2.829821 4.514152 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.427741 0.629605 -0.763583 2 6 0 1.251880 1.247256 -0.082902 3 6 0 1.330246 -1.325624 0.017268 4 6 0 2.460830 -0.716994 -0.716484 5 6 0 -0.299397 0.722793 -0.910000 6 6 0 -0.390699 -0.777156 -0.929670 7 1 0 1.372324 -2.447055 0.008196 8 1 0 1.362808 2.375944 -0.104272 9 6 0 1.265132 -0.762108 1.419585 10 1 0 0.350984 -1.147006 1.939839 11 1 0 2.158586 -1.118945 1.993586 12 6 0 1.248460 0.764997 1.364814 13 1 0 0.340747 1.169124 1.881532 14 1 0 2.150693 1.172404 1.887016 15 1 0 3.185800 1.277294 -1.212861 16 1 0 3.238195 -1.360229 -1.138881 17 6 0 -1.627876 -1.122616 -0.165442 18 6 0 -1.515611 1.187148 -0.140655 19 8 0 -2.255443 0.079086 0.288509 20 1 0 -0.332707 -1.284926 -1.910533 21 1 0 -0.263224 1.189169 -1.921330 22 8 0 -2.153664 -2.224879 0.101578 23 8 0 -1.899449 2.282096 0.112427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511097 0.7924887 0.6113088 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 463.4506260531 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=899367. SCF Done: E(RAM1) = -0.561612998876E-01 A.U. after 14 cycles Convg = 0.2720D-08 -V/T = 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010425918 0.003326667 -0.013246339 2 6 -0.028802738 -0.001262919 -0.018354502 3 6 -0.024601880 0.011563481 -0.016458071 4 6 -0.010880165 -0.003700176 -0.014521858 5 6 0.048302234 -0.012941215 0.041802294 6 6 0.050815442 0.002921793 0.034455136 7 1 -0.009695819 -0.009623451 -0.008875058 8 1 -0.011725244 0.013155751 -0.010770937 9 6 -0.014357242 -0.005665435 -0.006884882 10 1 0.000211238 -0.000292146 -0.000388265 11 1 0.000187629 0.000640750 0.000260655 12 6 -0.012704831 0.004991686 -0.007056627 13 1 0.000519657 0.000645199 -0.000493170 14 1 -0.000093818 -0.001150618 0.000258520 15 1 -0.002095469 0.000326868 0.000678406 16 1 -0.001580346 -0.000242903 0.000635909 17 6 0.008522262 0.031733579 -0.017452783 18 6 0.002431667 0.068513254 0.049766644 19 8 -0.002033987 0.025667439 0.001530000 20 1 0.007028433 -0.000335915 0.002858617 21 1 0.006212840 -0.000649615 0.001697413 22 8 0.001186707 -0.064674962 0.019767639 23 8 0.003579348 -0.062947112 -0.039208742 ------------------------------------------------------------------- Cartesian Forces: Max 0.068513254 RMS 0.021359616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073602131 RMS 0.010254535 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 --- -0.09006 -0.04720 -0.01330 0.00036 0.00183 Eigenvalues --- 0.00363 0.00642 0.00857 0.00884 0.01118 Eigenvalues --- 0.01186 0.01317 0.01595 0.01809 0.01847 Eigenvalues --- 0.02095 0.02131 0.02333 0.02672 0.03092 Eigenvalues --- 0.03233 0.03499 0.03752 0.05117 0.05401 Eigenvalues --- 0.05734 0.05761 0.06514 0.06676 0.06791 Eigenvalues --- 0.07069 0.07300 0.08368 0.09186 0.09845 Eigenvalues --- 0.10068 0.10345 0.11301 0.13739 0.15680 Eigenvalues --- 0.17012 0.19806 0.22960 0.24112 0.25953 Eigenvalues --- 0.26657 0.27311 0.27881 0.28031 0.31224 Eigenvalues --- 0.32269 0.32364 0.33000 0.33865 0.34068 Eigenvalues --- 0.36030 0.36642 0.38050 0.38088 0.42935 Eigenvalues --- 0.57982 0.68887 1.14776 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R12 R15 1 0.51572 0.38505 0.32793 0.32180 0.24834 R27 R7 R26 R28 D56 1 0.22278 0.20366 -0.13673 0.13482 0.11132 RFO step: Lambda0=6.064331663D-02 Lambda=-5.73818392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01904540 RMS(Int)= 0.00031955 Iteration 2 RMS(Cart)= 0.00030274 RMS(Int)= 0.00016273 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82036 -0.00925 0.00000 -0.01014 -0.01019 2.81017 R2 2.54703 0.00180 0.00000 0.00626 0.00640 2.55343 R3 2.06664 0.00042 0.00000 0.00080 0.00080 2.06744 R4 3.46682 -0.04043 0.00000 -0.03491 -0.03493 3.43189 R5 2.14357 0.00271 0.00000 0.00331 0.00333 2.14690 R6 2.88359 -0.00535 0.00000 -0.00192 -0.00205 2.88154 R7 4.50324 -0.02118 0.00000 -0.03337 -0.03331 4.46992 R8 2.79465 -0.00854 0.00000 -0.02096 -0.02080 2.77385 R9 3.85391 -0.03825 0.00000 0.18021 0.17980 4.03371 R10 2.12076 0.00164 0.00000 -0.00708 -0.00731 2.11345 R11 2.85860 -0.00559 0.00000 -0.01263 -0.01249 2.84611 R12 4.81175 -0.02187 0.00000 0.12071 0.12084 4.93260 R13 2.06704 0.00041 0.00000 0.00115 0.00115 2.06819 R14 2.83998 -0.01072 0.00000 -0.02220 -0.02221 2.81777 R15 4.68447 -0.02508 0.00000 -0.03716 -0.03720 4.64727 R16 2.85761 -0.00552 0.00000 -0.00548 -0.00555 2.85206 R17 2.10567 0.00985 0.00000 0.00664 0.00657 2.11224 R18 4.91925 -0.02074 0.00000 0.13662 0.13693 5.05617 R19 2.82449 -0.00857 0.00000 -0.00952 -0.00938 2.81510 R20 2.09008 0.00994 0.00000 -0.00220 -0.00233 2.08775 R21 2.11656 0.00026 0.00000 0.00002 0.00002 2.11658 R22 2.11706 0.00047 0.00000 0.00160 0.00160 2.11866 R23 2.88784 0.00096 0.00000 0.00218 0.00218 2.89002 R24 2.11637 0.00027 0.00000 -0.00016 -0.00016 2.11622 R25 2.11506 0.00049 0.00000 0.00060 0.00060 2.11566 R26 2.70171 -0.02818 0.00000 -0.06866 -0.06870 2.63301 R27 2.36234 -0.06672 0.00000 0.01002 0.01002 2.37236 R28 2.64517 -0.00050 0.00000 0.05537 0.05521 2.70038 R29 2.24416 0.07360 0.00000 0.00873 0.00873 2.25289 A1 2.00080 0.00136 0.00000 0.00561 0.00564 2.00643 A2 2.08104 0.00009 0.00000 -0.00018 -0.00021 2.08083 A3 2.20067 -0.00151 0.00000 -0.00561 -0.00563 2.19504 A4 1.92013 -0.00755 0.00000 0.00729 0.00735 1.92748 A5 1.90302 -0.00093 0.00000 -0.00689 -0.00675 1.89627 A6 1.87934 0.00765 0.00000 0.00282 0.00245 1.88179 A7 1.71023 -0.00760 0.00000 0.00215 0.00217 1.71239 A8 1.91292 -0.00767 0.00000 0.00643 0.00653 1.91945 A9 1.90982 0.00219 0.00000 -0.00412 -0.00410 1.90572 A10 1.64275 0.00162 0.00000 -0.01003 -0.01005 1.63271 A11 2.37864 -0.00386 0.00000 0.01188 0.01198 2.39063 A12 1.87975 -0.00897 0.00000 -0.02566 -0.02559 1.85416 A13 1.95905 -0.00138 0.00000 0.02043 0.01958 1.97863 A14 1.91723 0.00788 0.00000 0.01858 0.01785 1.93508 A15 1.68813 -0.00864 0.00000 -0.01617 -0.01615 1.67198 A16 1.86913 -0.00857 0.00000 -0.02656 -0.02641 1.84272 A17 1.96206 0.00184 0.00000 0.02198 0.02131 1.98336 A18 1.60514 0.00335 0.00000 -0.00991 -0.00975 1.59539 A19 2.30204 -0.00491 0.00000 -0.03578 -0.03564 2.26640 A20 1.99297 0.00187 0.00000 0.00294 0.00317 1.99614 A21 2.20368 -0.00170 0.00000 -0.00505 -0.00517 2.19851 A22 2.08621 -0.00021 0.00000 0.00212 0.00201 2.08822 A23 1.92048 0.00410 0.00000 0.02139 0.02137 1.94185 A24 1.94220 -0.00586 0.00000 0.00001 -0.00005 1.94215 A25 2.36113 0.00600 0.00000 0.02678 0.02682 2.38795 A26 1.83825 -0.00306 0.00000 -0.00718 -0.00718 1.83107 A27 1.99087 -0.00200 0.00000 -0.00633 -0.00643 1.98444 A28 1.74076 -0.00389 0.00000 -0.00377 -0.00391 1.73685 A29 1.56491 0.00207 0.00000 -0.00851 -0.00847 1.55644 A30 1.93836 0.00126 0.00000 -0.00297 -0.00297 1.93540 A31 1.78347 0.00582 0.00000 -0.02247 -0.02261 1.76086 A32 1.98113 -0.00735 0.00000 0.00314 0.00318 1.98431 A33 2.20730 0.00687 0.00000 -0.03452 -0.03448 2.17283 A34 1.84864 -0.00267 0.00000 0.00671 0.00675 1.85539 A35 2.05627 -0.00072 0.00000 0.02253 0.02205 2.07832 A36 1.80094 -0.00533 0.00000 0.01066 0.01059 1.81152 A37 1.56029 0.00121 0.00000 -0.01869 -0.01856 1.54173 A38 1.97223 0.00082 0.00000 0.01193 0.01129 1.98351 A39 1.91529 0.00040 0.00000 0.00406 0.00395 1.91924 A40 1.89863 -0.00092 0.00000 -0.00446 -0.00450 1.89413 A41 1.91719 0.00085 0.00000 0.00132 0.00157 1.91875 A42 1.87912 0.00012 0.00000 0.00000 0.00005 1.87917 A43 1.92960 0.00090 0.00000 0.00147 0.00142 1.93101 A44 1.92342 -0.00139 0.00000 -0.00251 -0.00262 1.92080 A45 1.92815 0.00120 0.00000 0.00513 0.00512 1.93327 A46 1.90234 0.00005 0.00000 -0.00122 -0.00121 1.90114 A47 1.90266 -0.00079 0.00000 -0.00270 -0.00272 1.89994 A48 1.93147 0.00094 0.00000 0.00277 0.00280 1.93427 A49 1.91583 -0.00158 0.00000 -0.00550 -0.00553 1.91030 A50 1.88256 0.00014 0.00000 0.00138 0.00138 1.88394 A51 1.90860 0.00917 0.00000 0.01808 0.01825 1.92685 A52 2.29316 0.00856 0.00000 0.00669 0.00661 2.29977 A53 2.08139 -0.01774 0.00000 -0.02477 -0.02486 2.05653 A54 1.91558 0.00083 0.00000 -0.00730 -0.00744 1.90814 A55 2.28037 0.01055 0.00000 0.02016 0.02023 2.30059 A56 2.08714 -0.01138 0.00000 -0.01288 -0.01282 2.07432 A57 1.91348 -0.00429 0.00000 -0.01041 -0.01056 1.90292 D1 -1.09422 0.00081 0.00000 -0.02603 -0.02609 -1.12031 D2 3.06019 -0.00176 0.00000 -0.01953 -0.01963 3.04056 D3 0.98964 -0.00820 0.00000 -0.01241 -0.01242 0.97723 D4 -1.52665 -0.00297 0.00000 -0.03079 -0.03086 -1.55751 D5 2.08471 0.00230 0.00000 -0.02076 -0.02075 2.06396 D6 -0.04407 -0.00027 0.00000 -0.01426 -0.01428 -0.05835 D7 -2.11461 -0.00670 0.00000 -0.00715 -0.00708 -2.12168 D8 1.65228 -0.00148 0.00000 -0.02552 -0.02552 1.62676 D9 -0.01226 -0.00029 0.00000 -0.00566 -0.00557 -0.01783 D10 -3.12619 0.00123 0.00000 -0.00612 -0.00603 -3.13222 D11 3.08901 -0.00186 0.00000 -0.01119 -0.01116 3.07785 D12 -0.02492 -0.00034 0.00000 -0.01165 -0.01162 -0.03653 D13 0.98448 0.00008 0.00000 0.00584 0.00573 0.99021 D14 3.01525 -0.00467 0.00000 0.01017 0.01013 3.02537 D15 -1.07879 -0.00010 0.00000 -0.00587 -0.00577 -1.08456 D16 0.95198 -0.00485 0.00000 -0.00153 -0.00138 0.95060 D17 -0.95984 0.00767 0.00000 0.00656 0.00660 -0.95324 D18 -3.08563 0.00570 0.00000 0.00065 0.00063 -3.08500 D19 1.14678 0.00595 0.00000 0.00122 0.00120 1.14798 D20 1.12861 -0.00127 0.00000 0.02067 0.02074 1.14935 D21 -0.99718 -0.00324 0.00000 0.01477 0.01477 -0.98241 D22 -3.04795 -0.00299 0.00000 0.01534 0.01534 -3.03261 D23 -3.02602 0.00319 0.00000 0.01546 0.01553 -3.01050 D24 1.13137 0.00123 0.00000 0.00955 0.00956 1.14093 D25 -0.91940 0.00148 0.00000 0.01013 0.01013 -0.90928 D26 1.18668 0.00109 0.00000 0.02709 0.02719 1.21387 D27 -0.93911 -0.00088 0.00000 0.02119 0.02122 -0.91788 D28 -2.98989 -0.00063 0.00000 0.02176 0.02180 -2.96809 D29 1.05288 -0.00223 0.00000 -0.01691 -0.01688 1.03600 D30 -2.11434 -0.00367 0.00000 -0.01661 -0.01658 -2.13093 D31 3.10952 0.00137 0.00000 -0.03901 -0.03925 3.07027 D32 -0.05771 -0.00007 0.00000 -0.03871 -0.03895 -0.09666 D33 -0.97713 0.00879 0.00000 0.01915 0.01941 -0.95772 D34 2.13883 0.00735 0.00000 0.01945 0.01971 2.15854 D35 1.45305 0.00156 0.00000 -0.02453 -0.02443 1.42861 D36 -1.71418 0.00012 0.00000 -0.02423 -0.02414 -1.73831 D37 -0.98492 0.00043 0.00000 0.00399 0.00382 -0.98110 D38 -2.96716 0.00337 0.00000 0.00758 0.00740 -2.95976 D39 1.07635 0.00049 0.00000 -0.00155 -0.00140 1.07496 D40 -0.90589 0.00343 0.00000 0.00204 0.00219 -0.90371 D41 3.04484 -0.00685 0.00000 -0.01874 -0.01891 3.02594 D42 -1.18666 -0.00701 0.00000 -0.01902 -0.01922 -1.20588 D43 0.92000 -0.00877 0.00000 -0.02405 -0.02426 0.89574 D44 1.00816 0.00443 0.00000 0.01677 0.01688 1.02504 D45 3.05985 0.00427 0.00000 0.01649 0.01657 3.07641 D46 -1.11668 0.00251 0.00000 0.01146 0.01153 -1.10516 D47 -1.04352 -0.00125 0.00000 0.03864 0.03894 -1.00458 D48 1.00817 -0.00141 0.00000 0.03837 0.03862 1.04679 D49 3.11483 -0.00317 0.00000 0.03333 0.03358 -3.13478 D50 0.96073 0.00202 0.00000 0.01760 0.01739 0.97812 D51 3.01242 0.00185 0.00000 0.01733 0.01707 3.02949 D52 -1.16411 0.00010 0.00000 0.01229 0.01203 -1.15208 D53 0.00312 0.00001 0.00000 0.00012 0.00012 0.00323 D54 -0.01970 -0.00141 0.00000 0.00027 0.00022 -0.01948 D55 2.08138 -0.00668 0.00000 -0.00367 -0.00371 2.07768 D56 -1.97510 -0.00848 0.00000 0.03582 0.03602 -1.93908 D57 0.03286 0.00147 0.00000 0.00217 0.00222 0.03509 D58 0.01005 0.00005 0.00000 0.00232 0.00232 0.01237 D59 2.11113 -0.00522 0.00000 -0.00162 -0.00160 2.10953 D60 -1.94535 -0.00701 0.00000 0.03787 0.03812 -1.90723 D61 -2.09183 0.00658 0.00000 -0.00700 -0.00693 -2.09876 D62 -2.11464 0.00515 0.00000 -0.00685 -0.00684 -2.12148 D63 -0.01356 -0.00012 0.00000 -0.01080 -0.01076 -0.02432 D64 2.21315 -0.00191 0.00000 0.02869 0.02896 2.24211 D65 2.06141 0.00835 0.00000 0.00554 0.00549 2.06690 D66 2.03859 0.00692 0.00000 0.00569 0.00559 2.04418 D67 -2.14351 0.00165 0.00000 0.00174 0.00166 -2.14184 D68 0.08320 -0.00014 0.00000 0.04123 0.04138 0.12458 D69 -2.06029 0.00084 0.00000 -0.01513 -0.01507 -2.07535 D70 1.09658 0.00126 0.00000 -0.01261 -0.01258 1.08400 D71 0.02024 0.00081 0.00000 0.00618 0.00619 0.02644 D72 -3.10607 0.00122 0.00000 0.00870 0.00868 -3.09739 D73 -2.46887 -0.00192 0.00000 -0.01932 -0.01926 -2.48813 D74 0.68800 -0.00151 0.00000 -0.01679 -0.01677 0.67122 D75 2.18380 -0.00288 0.00000 -0.00797 -0.00794 2.17585 D76 -0.94252 -0.00246 0.00000 -0.00545 -0.00545 -0.94797 D77 1.94572 0.00130 0.00000 -0.00964 -0.00964 1.93608 D78 -1.20648 0.00032 0.00000 -0.00917 -0.00924 -1.21572 D79 0.00297 -0.00059 0.00000 0.01172 0.01186 0.01483 D80 3.13396 -0.00156 0.00000 0.01219 0.01226 -3.13696 D81 2.35149 0.00270 0.00000 -0.01908 -0.01893 2.33256 D82 -0.80071 0.00172 0.00000 -0.01860 -0.01853 -0.81924 D83 -2.27306 0.00189 0.00000 -0.03200 -0.03188 -2.30494 D84 0.85793 0.00092 0.00000 -0.03152 -0.03148 0.82644 D85 0.03537 0.00038 0.00000 0.01492 0.01484 0.05021 D86 2.14389 0.00186 0.00000 0.01860 0.01860 2.16248 D87 -2.06337 0.00162 0.00000 0.01855 0.01854 -2.04483 D88 -2.08090 -0.00126 0.00000 0.00801 0.00792 -2.07298 D89 0.02761 0.00022 0.00000 0.01170 0.01168 0.03930 D90 2.10354 -0.00002 0.00000 0.01165 0.01163 2.11517 D91 2.12699 -0.00110 0.00000 0.00867 0.00863 2.13562 D92 -2.04768 0.00038 0.00000 0.01236 0.01239 -2.03529 D93 0.02825 0.00014 0.00000 0.01231 0.01233 0.04059 D94 0.00997 0.00112 0.00000 -0.00808 -0.00803 0.00194 D95 -3.12250 0.00180 0.00000 -0.00866 -0.00854 -3.13104 D96 -0.01898 -0.00121 0.00000 0.00100 0.00095 -0.01803 D97 3.10929 -0.00136 0.00000 -0.00087 -0.00084 3.10845 Item Value Threshold Converged? Maximum Force 0.073602 0.000450 NO RMS Force 0.010255 0.000300 NO Maximum Displacement 0.085727 0.001800 NO RMS Displacement 0.019107 0.001200 NO Predicted change in Energy= 2.256838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870710 -0.656230 1.348669 2 6 0 0.927948 -1.223058 -0.024953 3 6 0 1.111904 1.351312 0.112203 4 6 0 0.954904 0.690795 1.413619 5 6 0 -0.508539 -0.681086 -0.994955 6 6 0 -0.597905 0.806534 -1.043679 7 1 0 1.107050 2.467758 0.177943 8 1 0 0.957219 -2.356255 0.050599 9 6 0 2.297281 0.795359 -0.632190 10 1 0 2.332675 1.221127 -1.667549 11 1 0 3.232275 1.113207 -0.101407 12 6 0 2.214228 -0.730982 -0.679558 13 1 0 2.247585 -1.098901 -1.736722 14 1 0 3.088348 -1.169040 -0.134189 15 1 0 0.808056 -1.335010 2.204391 16 1 0 0.939926 1.292412 2.327745 17 6 0 -0.494242 1.184925 -2.480776 18 6 0 -0.389242 -1.110457 -2.436907 19 8 0 -0.371582 0.046758 -3.275071 20 1 0 -1.422638 1.312652 -0.510560 21 1 0 -1.387461 -1.168183 -0.505466 22 8 0 -0.509274 2.301335 -3.054731 23 8 0 -0.329151 -2.188234 -2.942947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487080 0.000000 3 C 2.370073 2.584576 0.000000 4 C 1.351215 2.394378 1.467861 0.000000 5 C 2.719470 1.816076 2.825292 3.134477 0.000000 6 C 3.165413 2.735923 2.134547 2.909110 1.491098 7 H 3.344511 3.700725 1.118391 2.169710 3.728409 8 H 2.140690 1.136090 3.711304 3.338014 2.459232 9 C 2.840073 2.513527 1.506095 2.449131 3.191256 10 H 3.841793 3.262731 2.162116 3.416591 3.484722 11 H 3.287950 3.282363 2.144365 2.767699 4.244009 12 C 2.433995 1.524848 2.485549 2.826435 2.741427 13 H 3.407547 2.164950 3.272895 3.846906 2.884616 14 H 2.716571 2.163834 3.212354 3.225877 3.730498 15 H 1.094043 2.235371 3.418465 2.179627 3.520916 16 H 2.181877 3.444259 2.222988 1.094439 4.127115 17 C 4.462913 3.721837 3.054657 4.184555 2.385344 18 C 4.015519 2.750490 3.848598 4.458451 1.509245 19 O 4.839055 3.723503 3.921251 4.915095 2.397383 20 H 3.548616 3.491546 2.610217 3.121198 2.246154 21 H 2.966353 2.365380 3.602249 3.553218 1.117751 22 O 5.481011 4.864824 3.682422 4.970293 3.624571 23 O 4.712183 3.320625 4.892746 5.377478 2.469484 6 7 8 9 10 6 C 0.000000 7 H 2.675611 0.000000 8 H 3.690405 4.828019 0.000000 9 C 2.924304 2.206781 3.492082 0.000000 10 H 3.024797 2.542063 4.200187 1.120044 0.000000 11 H 3.956287 2.535632 4.151645 1.121148 1.809345 12 C 3.225621 3.491861 2.180530 1.529333 2.191092 13 H 3.493967 4.205689 2.537814 2.193327 2.322618 14 H 4.280015 4.153224 2.446495 2.175467 2.938560 15 H 4.136774 4.319368 2.388307 3.847396 4.883668 16 H 3.737312 2.455813 4.300984 3.294039 4.231691 17 C 1.489689 3.358360 4.588524 3.370703 2.941786 18 C 2.378966 4.677601 3.090738 3.755868 3.665655 19 O 2.368035 4.468881 4.312803 3.829890 3.358016 20 H 1.104787 2.864896 4.409025 3.757684 3.930569 21 H 2.193760 4.462029 2.686680 4.177186 4.571504 22 O 2.507313 3.618064 5.786780 4.001678 3.341826 23 O 3.556415 5.786267 3.262560 4.597779 4.509512 11 12 13 14 15 11 H 0.000000 12 C 2.184426 0.000000 13 H 2.921865 1.119854 0.000000 14 H 2.287016 1.119558 1.811054 0.000000 15 H 4.145759 3.264863 4.202424 3.270510 0.000000 16 H 3.344811 3.842115 4.893695 4.090915 2.633620 17 C 4.421931 3.775036 3.645146 4.886980 5.476937 18 C 4.849189 3.163911 2.728232 4.171280 4.798499 19 O 4.919069 3.745394 3.246396 4.828501 5.772809 20 H 4.677115 4.175140 4.559561 5.162311 4.399667 21 H 5.168169 3.632301 3.838535 4.491182 3.491625 22 O 4.912532 4.717400 4.571545 5.789297 6.528149 23 O 5.626511 3.703415 3.046505 4.539513 5.340067 16 17 18 19 20 16 H 0.000000 17 C 5.018991 0.000000 18 C 5.499307 2.298201 0.000000 19 O 5.887551 1.393331 1.428977 0.000000 20 H 3.692980 2.181739 3.263461 3.217099 0.000000 21 H 4.415693 3.199501 2.174912 3.190424 2.481090 22 O 5.664730 1.255398 3.469357 2.269499 2.878287 23 O 6.442488 3.408674 1.192179 2.259933 4.400957 21 22 23 21 H 0.000000 22 O 4.394033 0.000000 23 O 2.846373 4.494571 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.415492 0.635440 -0.779750 2 6 0 1.240090 1.238635 -0.097112 3 6 0 1.390653 -1.337874 0.040604 4 6 0 2.482619 -0.712560 -0.715180 5 6 0 -0.299740 0.718036 -0.907069 6 6 0 -0.417193 -0.768045 -0.940865 7 1 0 1.421994 -2.455679 0.022556 8 1 0 1.345441 2.369520 -0.123614 9 6 0 1.297757 -0.758672 1.427766 10 1 0 0.389454 -1.156750 1.948361 11 1 0 2.196353 -1.087529 2.012018 12 6 0 1.250645 0.768120 1.353289 13 1 0 0.339545 1.164017 1.870236 14 1 0 2.150339 1.194323 1.865454 15 1 0 3.157797 1.291114 -1.244514 16 1 0 3.270688 -1.338226 -1.145626 17 6 0 -1.647819 -1.107906 -0.173252 18 6 0 -1.509623 1.185827 -0.135593 19 8 0 -2.267904 0.051282 0.288429 20 1 0 -0.341738 -1.290699 -1.911275 21 1 0 -0.266331 1.189230 -1.920097 22 8 0 -2.186845 -2.208762 0.098022 23 8 0 -1.905354 2.276815 0.137232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558763 0.7819807 0.6070201 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 462.8285864991 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=899367. SCF Done: E(RAM1) = -0.500197160396E-01 A.U. after 13 cycles Convg = 0.5241D-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 6 -0.009752103 0.006417316 -0.009767283 2 6 -0.029103144 -0.003377959 -0.020222093 3 6 -0.023755843 0.011653983 -0.016948913 4 6 -0.010432783 -0.006717011 -0.011698228 5 6 0.045069980 -0.017523130 0.041405388 6 6 0.047396954 0.010393244 0.035916030 7 1 -0.009218080 -0.008515178 -0.008855131 8 1 -0.011375240 0.013226990 -0.011002057 9 6 -0.013369040 -0.006409480 -0.007244652 10 1 0.000167639 -0.000367389 -0.000429207 11 1 0.000418694 0.000665619 -0.000053882 12 6 -0.011131191 0.005785515 -0.007284949 13 1 0.000667765 0.000960064 -0.000557440 14 1 -0.000027921 -0.001365804 -0.000004160 15 1 -0.002648676 0.000485117 0.000719512 16 1 -0.002001623 -0.000325153 0.000692193 17 6 0.006716455 0.054961999 -0.014237304 18 6 0.003020401 0.063002241 0.030989742 19 8 -0.000185553 -0.012564667 0.001897813 20 1 0.007712250 -0.000819041 0.003016532 21 1 0.006965681 -0.000677770 0.000996236 22 8 0.001311093 -0.062472332 0.025190448 23 8 0.003554286 -0.046417171 -0.032518595 ------------------------------------------------------------------- Cartesian Forces: Max 0.063002241 RMS 0.020103798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067088441 RMS 0.009169592 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 --- -0.07224 -0.02222 -0.01155 0.00036 0.00183 Eigenvalues --- 0.00342 0.00643 0.00853 0.00884 0.01118 Eigenvalues --- 0.01185 0.01317 0.01594 0.01811 0.01846 Eigenvalues --- 0.02019 0.02101 0.02330 0.02667 0.03083 Eigenvalues --- 0.03232 0.03486 0.03750 0.05111 0.05388 Eigenvalues --- 0.05714 0.05757 0.06511 0.06673 0.06788 Eigenvalues --- 0.07054 0.07318 0.08363 0.09181 0.09858 Eigenvalues --- 0.10067 0.10342 0.11292 0.13755 0.15687 Eigenvalues --- 0.17492 0.21470 0.23113 0.25456 0.25995 Eigenvalues --- 0.26674 0.27872 0.27956 0.29209 0.31224 Eigenvalues --- 0.32269 0.32364 0.32998 0.33898 0.34141 Eigenvalues --- 0.36058 0.36641 0.38052 0.38097 0.43023 Eigenvalues --- 0.58197 0.68846 1.14810 Eigenvectors required to have negative eigenvalues: R4 R15 R7 R9 R27 1 0.57588 0.40860 0.33287 0.30262 0.18251 R12 R18 D65 D66 R26 1 0.16893 0.16120 -0.11416 -0.10361 -0.09041 RFO step: Lambda0=6.133962446D-02 Lambda=-6.15170401D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.02139590 RMS(Int)= 0.00035729 Iteration 2 RMS(Cart)= 0.00039539 RMS(Int)= 0.00017961 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00017961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81017 -0.00538 0.00000 -0.02107 -0.02082 2.78935 R2 2.55343 0.00024 0.00000 0.00539 0.00563 2.55906 R3 2.06744 0.00041 0.00000 0.00099 0.00099 2.06844 R4 3.43189 -0.03920 0.00000 0.17164 0.17129 3.60318 R5 2.14690 0.00274 0.00000 -0.00571 -0.00602 2.14088 R6 2.88154 -0.00362 0.00000 -0.01309 -0.01289 2.86865 R7 4.46992 -0.02037 0.00000 0.10736 0.10741 4.57733 R8 2.77385 -0.00490 0.00000 -0.00729 -0.00733 2.76653 R9 4.03371 -0.03676 0.00000 -0.05728 -0.05736 3.97635 R10 2.11345 0.00227 0.00000 0.00374 0.00378 2.11723 R11 2.84611 -0.00344 0.00000 -0.00004 -0.00023 2.84587 R12 4.93260 -0.02158 0.00000 -0.05037 -0.05034 4.88225 R13 2.06819 0.00043 0.00000 0.00065 0.00065 2.06884 R14 2.81777 -0.00447 0.00000 -0.02968 -0.02992 2.78785 R15 4.64727 -0.02503 0.00000 0.13809 0.13848 4.78576 R16 2.85206 -0.00251 0.00000 -0.01414 -0.01411 2.83795 R17 2.11224 0.00840 0.00000 -0.00267 -0.00276 2.10948 R18 5.05617 -0.01998 0.00000 -0.05126 -0.05131 5.00486 R19 2.81510 -0.00782 0.00000 0.00133 0.00131 2.81641 R20 2.08775 0.00868 0.00000 0.00823 0.00815 2.09590 R21 2.11658 0.00026 0.00000 0.00006 0.00006 2.11664 R22 2.11866 0.00051 0.00000 0.00035 0.00035 2.11901 R23 2.89002 0.00092 0.00000 0.00135 0.00136 2.89138 R24 2.11622 0.00023 0.00000 0.00020 0.00020 2.11642 R25 2.11566 0.00051 0.00000 0.00150 0.00150 2.11716 R26 2.63301 -0.00216 0.00000 -0.05190 -0.05193 2.58108 R27 2.37236 -0.06709 0.00000 -0.00412 -0.00412 2.36823 R28 2.70038 -0.01688 0.00000 -0.06519 -0.06519 2.63518 R29 2.25289 0.05595 0.00000 0.01522 0.01522 2.26811 A1 2.00643 0.00170 0.00000 0.00141 0.00173 2.00817 A2 2.08083 0.00007 0.00000 0.00297 0.00282 2.08364 A3 2.19504 -0.00183 0.00000 -0.00444 -0.00461 2.19043 A4 1.92748 -0.00698 0.00000 -0.03077 -0.03068 1.89680 A5 1.89627 -0.00045 0.00000 0.02394 0.02317 1.91944 A6 1.88179 0.00688 0.00000 0.02312 0.02221 1.90400 A7 1.71239 -0.00696 0.00000 -0.01977 -0.01981 1.69258 A8 1.91945 -0.00706 0.00000 -0.02925 -0.02907 1.89038 A9 1.90572 0.00217 0.00000 0.02345 0.02285 1.92857 A10 1.63271 0.00137 0.00000 -0.00352 -0.00330 1.62941 A11 2.39063 -0.00364 0.00000 -0.03828 -0.03818 2.35245 A12 1.85416 -0.00848 0.00000 0.00605 0.00607 1.86023 A13 1.97863 -0.00129 0.00000 -0.00784 -0.00764 1.97099 A14 1.93508 0.00696 0.00000 0.00392 0.00347 1.93855 A15 1.67198 -0.00820 0.00000 0.00211 0.00211 1.67409 A16 1.84272 -0.00815 0.00000 0.00760 0.00774 1.85046 A17 1.98336 0.00197 0.00000 -0.00700 -0.00695 1.97641 A18 1.59539 0.00324 0.00000 -0.00651 -0.00656 1.58883 A19 2.26640 -0.00485 0.00000 0.01372 0.01389 2.28029 A20 1.99614 0.00198 0.00000 0.00523 0.00527 2.00142 A21 2.19851 -0.00193 0.00000 -0.00573 -0.00576 2.19275 A22 2.08822 -0.00008 0.00000 0.00034 0.00031 2.08852 A23 1.94185 0.00295 0.00000 -0.01774 -0.01788 1.92396 A24 1.94215 -0.00644 0.00000 0.00604 0.00601 1.94816 A25 2.38795 0.00506 0.00000 -0.03168 -0.03157 2.35638 A26 1.83107 -0.00063 0.00000 -0.00263 -0.00266 1.82841 A27 1.98444 -0.00237 0.00000 0.02665 0.02626 2.01070 A28 1.73685 -0.00516 0.00000 0.01666 0.01647 1.75333 A29 1.55644 0.00248 0.00000 -0.01890 -0.01883 1.53761 A30 1.93540 0.00045 0.00000 0.01655 0.01623 1.95163 A31 1.76086 0.00544 0.00000 0.02159 0.02151 1.78237 A32 1.98431 -0.00702 0.00000 0.00473 0.00488 1.98919 A33 2.17283 0.00661 0.00000 0.02688 0.02689 2.19971 A34 1.85539 -0.00341 0.00000 -0.01821 -0.01821 1.83718 A35 2.07832 -0.00042 0.00000 -0.00243 -0.00265 2.07567 A36 1.81152 -0.00499 0.00000 0.00438 0.00445 1.81597 A37 1.54173 0.00135 0.00000 -0.00667 -0.00667 1.53506 A38 1.98351 0.00140 0.00000 0.00051 0.00044 1.98395 A39 1.91924 0.00032 0.00000 -0.00230 -0.00224 1.91700 A40 1.89413 -0.00092 0.00000 -0.00154 -0.00159 1.89254 A41 1.91875 0.00126 0.00000 0.00521 0.00517 1.92393 A42 1.87917 0.00012 0.00000 0.00145 0.00144 1.88061 A43 1.93101 0.00075 0.00000 0.00139 0.00144 1.93246 A44 1.92080 -0.00160 0.00000 -0.00439 -0.00442 1.91638 A45 1.93327 0.00127 0.00000 0.00030 0.00069 1.93396 A46 1.90114 0.00010 0.00000 0.00418 0.00400 1.90513 A47 1.89994 -0.00068 0.00000 -0.00395 -0.00400 1.89594 A48 1.93427 0.00091 0.00000 0.00014 0.00008 1.93435 A49 1.91030 -0.00173 0.00000 -0.00059 -0.00078 1.90953 A50 1.88394 0.00008 0.00000 -0.00018 -0.00010 1.88384 A51 1.92685 0.00305 0.00000 0.00901 0.00896 1.93581 A52 2.29977 0.00581 0.00000 0.00201 0.00204 2.30180 A53 2.05653 -0.00887 0.00000 -0.01104 -0.01101 2.04552 A54 1.90814 0.00268 0.00000 0.00887 0.00889 1.91703 A55 2.30059 0.00964 0.00000 0.01996 0.01994 2.32054 A56 2.07432 -0.01232 0.00000 -0.02880 -0.02881 2.04551 A57 1.90292 -0.00170 0.00000 0.00336 0.00331 1.90623 D1 -1.12031 0.00026 0.00000 0.01937 0.01930 -1.10101 D2 3.04056 -0.00204 0.00000 0.03367 0.03396 3.07452 D3 0.97723 -0.00820 0.00000 -0.02010 -0.02047 0.95676 D4 -1.55751 -0.00314 0.00000 0.02722 0.02713 -1.53038 D5 2.06396 0.00179 0.00000 0.02087 0.02082 2.08478 D6 -0.05835 -0.00052 0.00000 0.03516 0.03547 -0.02288 D7 -2.12168 -0.00667 0.00000 -0.01861 -0.01896 -2.14064 D8 1.62676 -0.00161 0.00000 0.02871 0.02865 1.65541 D9 -0.01783 -0.00018 0.00000 0.00704 0.00695 -0.01088 D10 -3.13222 0.00128 0.00000 0.01388 0.01387 -3.11835 D11 3.07785 -0.00176 0.00000 0.00566 0.00555 3.08341 D12 -0.03653 -0.00030 0.00000 0.01250 0.01247 -0.02406 D13 0.99021 -0.00044 0.00000 -0.00462 -0.00430 0.98592 D14 3.02537 -0.00342 0.00000 -0.01528 -0.01507 3.01030 D15 -1.08456 -0.00018 0.00000 0.00425 0.00409 -1.08047 D16 0.95060 -0.00316 0.00000 -0.00641 -0.00668 0.94392 D17 -0.95324 0.00777 0.00000 0.02555 0.02582 -0.92742 D18 -3.08500 0.00575 0.00000 0.02241 0.02260 -3.06240 D19 1.14798 0.00598 0.00000 0.02249 0.02274 1.17072 D20 1.14935 -0.00065 0.00000 -0.01488 -0.01497 1.13438 D21 -0.98241 -0.00267 0.00000 -0.01802 -0.01819 -1.00059 D22 -3.03261 -0.00243 0.00000 -0.01794 -0.01805 -3.05066 D23 -3.01050 0.00323 0.00000 -0.02885 -0.02912 -3.03962 D24 1.14093 0.00122 0.00000 -0.03200 -0.03234 1.10859 D25 -0.90928 0.00145 0.00000 -0.03191 -0.03221 -0.94148 D26 1.21387 0.00131 0.00000 -0.01859 -0.01819 1.19569 D27 -0.91788 -0.00071 0.00000 -0.02173 -0.02140 -0.93929 D28 -2.96809 -0.00047 0.00000 -0.02165 -0.02127 -2.98936 D29 1.03600 -0.00182 0.00000 0.02705 0.02714 1.06314 D30 -2.13093 -0.00322 0.00000 0.02058 0.02056 -2.11037 D31 3.07027 0.00135 0.00000 0.02572 0.02583 3.09610 D32 -0.09666 -0.00005 0.00000 0.01924 0.01926 -0.07741 D33 -0.95772 0.00901 0.00000 0.01286 0.01288 -0.94484 D34 2.15854 0.00762 0.00000 0.00639 0.00630 2.16484 D35 1.42861 0.00157 0.00000 0.03297 0.03311 1.46172 D36 -1.73831 0.00018 0.00000 0.02649 0.02653 -1.71178 D37 -0.98110 0.00011 0.00000 -0.00643 -0.00622 -0.98732 D38 -2.95976 0.00382 0.00000 0.00074 0.00082 -2.95894 D39 1.07496 0.00020 0.00000 0.00450 0.00441 1.07936 D40 -0.90371 0.00392 0.00000 0.01167 0.01146 -0.89225 D41 3.02594 -0.00696 0.00000 -0.00260 -0.00259 3.02334 D42 -1.20588 -0.00717 0.00000 -0.00306 -0.00305 -1.20893 D43 0.89574 -0.00893 0.00000 -0.00624 -0.00632 0.88941 D44 1.02504 0.00411 0.00000 -0.01575 -0.01574 1.00930 D45 3.07641 0.00390 0.00000 -0.01621 -0.01620 3.06022 D46 -1.10516 0.00213 0.00000 -0.01939 -0.01947 -1.12463 D47 -1.00458 -0.00100 0.00000 -0.01592 -0.01593 -1.02051 D48 1.04679 -0.00121 0.00000 -0.01638 -0.01639 1.03041 D49 -3.13478 -0.00298 0.00000 -0.01956 -0.01966 3.12875 D50 0.97812 0.00211 0.00000 -0.02217 -0.02220 0.95592 D51 3.02949 0.00190 0.00000 -0.02263 -0.02266 3.00683 D52 -1.15208 0.00013 0.00000 -0.02581 -0.02593 -1.17801 D53 0.00323 0.00021 0.00000 -0.00032 -0.00033 0.00290 D54 -0.01948 -0.00098 0.00000 -0.00098 -0.00102 -0.02050 D55 2.07768 -0.00648 0.00000 0.00749 0.00737 2.08505 D56 -1.93908 -0.00815 0.00000 -0.01148 -0.01145 -1.95053 D57 0.03509 0.00173 0.00000 -0.00209 -0.00200 0.03309 D58 0.01237 0.00053 0.00000 -0.00275 -0.00268 0.00968 D59 2.10953 -0.00497 0.00000 0.00572 0.00571 2.11524 D60 -1.90723 -0.00663 0.00000 -0.01325 -0.01311 -1.92034 D61 -2.09876 0.00673 0.00000 0.00357 0.00353 -2.09523 D62 -2.12148 0.00554 0.00000 0.00291 0.00285 -2.11863 D63 -0.02432 0.00004 0.00000 0.01138 0.01124 -0.01308 D64 2.24211 -0.00163 0.00000 -0.00759 -0.00758 2.23453 D65 2.06690 0.00797 0.00000 -0.03054 -0.03070 2.03620 D66 2.04418 0.00677 0.00000 -0.03120 -0.03139 2.01279 D67 -2.14184 0.00127 0.00000 -0.02273 -0.02300 -2.16484 D68 0.12458 -0.00039 0.00000 -0.04170 -0.04182 0.08277 D69 -2.07535 0.00096 0.00000 0.00594 0.00606 -2.06929 D70 1.08400 0.00122 0.00000 0.00429 0.00445 1.08845 D71 0.02644 0.00066 0.00000 -0.01371 -0.01379 0.01265 D72 -3.09739 0.00092 0.00000 -0.01535 -0.01540 -3.11279 D73 -2.48813 -0.00159 0.00000 0.01536 0.01531 -2.47282 D74 0.67122 -0.00132 0.00000 0.01372 0.01370 0.68493 D75 2.17585 -0.00235 0.00000 0.02631 0.02615 2.20200 D76 -0.94797 -0.00209 0.00000 0.02467 0.02454 -0.92344 D77 1.93608 0.00061 0.00000 0.01264 0.01251 1.94859 D78 -1.21572 -0.00012 0.00000 0.01114 0.01105 -1.20466 D79 0.01483 -0.00059 0.00000 -0.00482 -0.00483 0.01000 D80 -3.13696 -0.00132 0.00000 -0.00632 -0.00629 3.13993 D81 2.33256 0.00219 0.00000 0.01928 0.01924 2.35179 D82 -0.81924 0.00146 0.00000 0.01779 0.01778 -0.80146 D83 -2.30494 0.00182 0.00000 0.01391 0.01388 -2.29106 D84 0.82644 0.00109 0.00000 0.01241 0.01243 0.83887 D85 0.05021 0.00045 0.00000 -0.01738 -0.01723 0.03298 D86 2.16248 0.00204 0.00000 -0.01180 -0.01166 2.15083 D87 -2.04483 0.00161 0.00000 -0.01230 -0.01222 -2.05705 D88 -2.07298 -0.00128 0.00000 -0.01887 -0.01884 -2.09181 D89 0.03930 0.00030 0.00000 -0.01329 -0.01326 0.02604 D90 2.11517 -0.00013 0.00000 -0.01379 -0.01382 2.10135 D91 2.13562 -0.00089 0.00000 -0.01876 -0.01873 2.11689 D92 -2.03529 0.00069 0.00000 -0.01318 -0.01315 -2.04844 D93 0.04059 0.00026 0.00000 -0.01368 -0.01372 0.02687 D94 0.00194 0.00099 0.00000 -0.00403 -0.00404 -0.00209 D95 -3.13104 0.00152 0.00000 -0.00283 -0.00288 -3.13393 D96 -0.01803 -0.00101 0.00000 0.01128 0.01130 -0.00672 D97 3.10845 -0.00100 0.00000 0.01318 0.01313 3.12158 Item Value Threshold Converged? Maximum Force 0.067088 0.000450 NO RMS Force 0.009170 0.000300 NO Maximum Displacement 0.100275 0.001800 NO RMS Displacement 0.021441 0.001200 NO Predicted change in Energy= 2.004875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.882823 -0.662706 1.360716 2 6 0 0.972533 -1.247951 0.008609 3 6 0 1.096801 1.337933 0.102191 4 6 0 0.940568 0.689518 1.405416 5 6 0 -0.531648 -0.667286 -1.009155 6 6 0 -0.589325 0.806552 -1.038969 7 1 0 1.094564 2.456385 0.168055 8 1 0 0.986885 -2.378728 0.076499 9 6 0 2.288642 0.788553 -0.636489 10 1 0 2.317868 1.206692 -1.675181 11 1 0 3.218894 1.122832 -0.107082 12 6 0 2.232068 -0.740095 -0.669665 13 1 0 2.259128 -1.116838 -1.724011 14 1 0 3.121579 -1.157324 -0.131261 15 1 0 0.820194 -1.325338 2.229669 16 1 0 0.910931 1.299525 2.314022 17 6 0 -0.485844 1.174179 -2.479587 18 6 0 -0.415605 -1.074876 -2.449898 19 8 0 -0.388826 0.058632 -3.261692 20 1 0 -1.414125 1.322048 -0.505979 21 1 0 -1.393254 -1.166641 -0.504792 22 8 0 -0.484781 2.283890 -3.061900 23 8 0 -0.359997 -2.142220 -2.996010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476060 0.000000 3 C 2.373232 2.590559 0.000000 4 C 1.354194 2.388698 1.463983 0.000000 5 C 2.759899 1.906719 2.812088 3.136636 0.000000 6 C 3.175599 2.785283 2.104194 2.886050 1.475268 7 H 3.346043 3.709773 1.120391 2.162544 3.713180 8 H 2.145874 1.132904 3.718375 3.343994 2.532513 9 C 2.841005 2.509112 1.505972 2.448773 3.195682 10 H 3.843264 3.266550 2.160389 3.413869 3.474928 11 H 3.286306 3.268048 2.143208 2.768787 4.252626 12 C 2.439037 1.518025 2.490541 2.831559 2.785441 13 H 3.408224 2.162056 3.272907 3.846405 2.915741 14 H 2.735447 2.155498 3.221883 3.244843 3.789050 15 H 1.094569 2.227623 3.419895 2.180258 3.570783 16 H 2.181727 3.436329 2.219959 1.094784 4.122243 17 C 4.471613 3.766257 3.032682 4.166868 2.356960 18 C 4.046799 2.828628 3.823896 4.451487 1.501777 19 O 4.848101 3.775623 3.893509 4.893588 2.370924 20 H 3.563674 3.544832 2.583577 3.098080 2.233696 21 H 2.985733 2.422219 3.583531 3.541319 1.116290 22 O 5.487468 4.901601 3.661654 4.952833 3.595191 23 O 4.765987 3.406331 4.881862 5.392843 2.480421 6 7 8 9 10 6 C 0.000000 7 H 2.648458 0.000000 8 H 3.724878 4.837178 0.000000 9 C 2.906029 2.203356 3.497798 0.000000 10 H 3.002773 2.540811 4.206559 1.120078 0.000000 11 H 3.933316 2.523260 4.156500 1.121331 1.810473 12 C 3.238635 3.494735 2.189146 1.530054 2.192807 13 H 3.504625 4.207617 2.540237 2.194103 2.324785 14 H 4.295526 4.154187 2.468179 2.176115 2.935679 15 H 4.149179 4.315896 2.402823 3.852238 4.888973 16 H 3.706256 2.444835 4.306021 3.296163 4.231055 17 C 1.490382 3.339423 4.617970 3.353131 2.917006 18 C 2.358108 4.648020 3.170124 3.751503 3.643846 19 O 2.353738 4.439913 4.356240 3.820119 3.340846 20 H 1.109102 2.834530 4.449704 3.743278 3.912558 21 H 2.196620 4.446153 2.733517 4.170910 4.557955 22 O 2.507131 3.599541 5.809935 3.976245 3.307292 23 O 3.546528 5.768381 3.363085 4.601311 4.486732 11 12 13 14 15 11 H 0.000000 12 C 2.181931 0.000000 13 H 2.924334 1.119961 0.000000 14 H 2.282360 1.120352 1.811715 0.000000 15 H 4.148217 3.277505 4.212551 3.301302 0.000000 16 H 3.349575 3.848095 4.895115 4.111262 2.627784 17 C 4.399602 3.785142 3.654384 4.895307 5.489117 18 C 4.850597 3.208033 2.771799 4.230194 4.846470 19 O 4.909147 3.771691 3.279917 4.858095 5.790695 20 H 4.654424 4.192129 4.574336 5.182692 4.414136 21 H 5.164472 3.654051 3.850828 4.530268 3.521621 22 O 4.878136 4.716835 4.569894 5.782423 6.536833 23 O 5.640473 3.754549 3.086942 4.614995 5.419213 16 17 18 19 20 16 H 0.000000 17 C 4.994534 0.000000 18 C 5.485655 2.250347 0.000000 19 O 5.858137 1.365850 1.394478 0.000000 20 H 3.654969 2.186023 3.243625 3.200220 0.000000 21 H 4.397380 3.194158 2.178912 3.179728 2.488776 22 O 5.640703 1.253215 3.414768 2.236268 2.884710 23 O 6.454247 3.358724 1.200231 2.217018 4.394609 21 22 23 21 H 0.000000 22 O 4.389794 0.000000 23 O 2.868021 4.428358 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.438138 0.629686 -0.776827 2 6 0 1.301586 1.257045 -0.074385 3 6 0 1.370748 -1.330496 0.029768 4 6 0 2.467177 -0.723271 -0.726782 5 6 0 -0.316916 0.708499 -0.920037 6 6 0 -0.411037 -0.763682 -0.935423 7 1 0 1.396923 -2.450463 0.013463 8 1 0 1.399597 2.385138 -0.110045 9 6 0 1.290416 -0.758161 1.420427 10 1 0 0.374730 -1.143524 1.937717 11 1 0 2.183787 -1.108827 2.000345 12 6 0 1.276992 0.770772 1.363438 13 1 0 0.368476 1.180392 1.874440 14 1 0 2.180080 1.170961 1.892086 15 1 0 3.195002 1.264742 -1.247935 16 1 0 3.239256 -1.361470 -1.168537 17 6 0 -1.645748 -1.085950 -0.165442 18 6 0 -1.524395 1.161071 -0.150291 19 8 0 -2.260555 0.053576 0.269342 20 1 0 -0.339935 -1.295680 -1.906006 21 1 0 -0.260206 1.191749 -1.924705 22 8 0 -2.190505 -2.176856 0.123888 23 8 0 -1.951375 2.245017 0.138332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2722392 0.7750093 0.6070833 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 463.1400204569 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=899367. SCF Done: E(RAM1) = -0.437095120978E-01 A.U. after 13 cycles Convg = 0.9412D-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 6 -0.008551676 0.009033448 -0.007414323 2 6 -0.026827321 -0.005144700 -0.020320728 3 6 -0.023983944 0.013791119 -0.018418896 4 6 -0.009754596 -0.009641957 -0.008920780 5 6 0.039562283 -0.027967443 0.044856786 6 6 0.042831249 0.018854546 0.040950502 7 1 -0.009098493 -0.009007668 -0.009096260 8 1 -0.011259740 0.013430306 -0.011091302 9 6 -0.012147297 -0.007044225 -0.007272847 10 1 0.000289664 -0.000572988 -0.000427681 11 1 0.000408678 0.000845166 -0.000256039 12 6 -0.010483377 0.006119723 -0.006981871 13 1 0.000585278 0.000941677 -0.000497526 14 1 0.000172088 -0.001262784 -0.000297753 15 1 -0.003004259 0.000555713 0.000693392 16 1 -0.002601178 -0.000362298 0.000623797 17 6 0.006101985 0.083286236 -0.002650852 18 6 0.005108853 0.017964530 0.033618322 19 8 0.002496806 -0.011045522 -0.030535076 20 1 0.009435831 -0.001103433 0.001784752 21 1 0.008197469 -0.000413932 0.000912903 22 8 0.000095034 -0.053075747 0.024155861 23 8 0.002426661 -0.038179768 -0.023414382 ------------------------------------------------------------------- Cartesian Forces: Max 0.083286236 RMS 0.019857090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058222175 RMS 0.008506659 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11535 -0.01926 -0.00358 0.00036 0.00183 Eigenvalues --- 0.00313 0.00643 0.00844 0.00884 0.01120 Eigenvalues --- 0.01174 0.01322 0.01594 0.01808 0.01837 Eigenvalues --- 0.01923 0.02095 0.02328 0.02658 0.03093 Eigenvalues --- 0.03232 0.03483 0.03750 0.05116 0.05411 Eigenvalues --- 0.05737 0.05751 0.06514 0.06676 0.06790 Eigenvalues --- 0.07063 0.07319 0.08372 0.09207 0.09854 Eigenvalues --- 0.10073 0.10340 0.11303 0.15429 0.15698 Eigenvalues --- 0.21349 0.22798 0.24707 0.25886 0.26363 Eigenvalues --- 0.26780 0.27963 0.28045 0.31234 0.32269 Eigenvalues --- 0.32364 0.32997 0.33334 0.33965 0.36038 Eigenvalues --- 0.36642 0.38049 0.38082 0.42338 0.44119 Eigenvalues --- 0.57942 0.68896 1.14807 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.52607 0.41853 0.35843 0.29365 0.24889 R12 R28 R27 D65 D66 1 0.24804 0.13502 0.13119 -0.11197 -0.10617 RFO step: Lambda0=3.672166436D-02 Lambda=-5.40897012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03081910 RMS(Int)= 0.00104185 Iteration 2 RMS(Cart)= 0.00102545 RMS(Int)= 0.00067024 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00067024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78935 -0.00264 0.00000 -0.03490 -0.03449 2.75486 R2 2.55906 -0.00196 0.00000 0.00400 0.00474 2.56380 R3 2.06844 0.00039 0.00000 0.00390 0.00390 2.07234 R4 3.60318 -0.03712 0.00000 0.11077 0.11033 3.71350 R5 2.14088 0.00266 0.00000 -0.00545 -0.00531 2.13556 R6 2.86865 -0.00194 0.00000 -0.02339 -0.02306 2.84559 R7 4.57733 -0.01906 0.00000 0.05274 0.05273 4.63006 R8 2.76653 -0.00228 0.00000 -0.02957 -0.02933 2.73719 R9 3.97635 -0.03527 0.00000 0.08226 0.08201 4.05836 R10 2.11723 0.00251 0.00000 -0.00411 -0.00388 2.11336 R11 2.84587 -0.00177 0.00000 -0.01817 -0.01803 2.82785 R12 4.88225 -0.02036 0.00000 0.03713 0.03711 4.91936 R13 2.06884 0.00039 0.00000 0.00371 0.00371 2.07256 R14 2.78785 0.01230 0.00000 -0.00061 -0.00184 2.78601 R15 4.78576 -0.02510 0.00000 0.06952 0.06954 4.85530 R16 2.83795 0.00413 0.00000 -0.01377 -0.01372 2.82423 R17 2.10948 0.00620 0.00000 0.00091 0.00082 2.11030 R18 5.00486 -0.02084 0.00000 0.05416 0.05402 5.05888 R19 2.81641 -0.00018 0.00000 -0.00977 -0.00974 2.80667 R20 2.09590 0.00600 0.00000 0.00333 0.00323 2.09913 R21 2.11664 0.00019 0.00000 0.00006 0.00006 2.11670 R22 2.11901 0.00047 0.00000 0.00433 0.00433 2.12334 R23 2.89138 0.00232 0.00000 0.00178 0.00243 2.89381 R24 2.11642 0.00017 0.00000 0.00036 0.00036 2.11677 R25 2.11716 0.00046 0.00000 0.00446 0.00446 2.12161 R26 2.58108 0.02996 0.00000 0.09148 0.09134 2.67242 R27 2.36823 -0.05822 0.00000 -0.05600 -0.05600 2.31223 R28 2.63518 0.01665 0.00000 0.02823 0.02811 2.66329 R29 2.26811 0.04472 0.00000 0.02359 0.02359 2.29170 A1 2.00817 0.00258 0.00000 0.02000 0.01943 2.02760 A2 2.08364 -0.00026 0.00000 0.00311 0.00339 2.08703 A3 2.19043 -0.00239 0.00000 -0.02337 -0.02313 2.16730 A4 1.89680 -0.00565 0.00000 -0.05021 -0.04895 1.84785 A5 1.91944 -0.00042 0.00000 0.02971 0.02719 1.94663 A6 1.90400 0.00531 0.00000 0.04908 0.04544 1.94944 A7 1.69258 -0.00577 0.00000 -0.04175 -0.04095 1.65164 A8 1.89038 -0.00656 0.00000 -0.05398 -0.05287 1.83751 A9 1.92857 0.00269 0.00000 0.04136 0.03968 1.96825 A10 1.62941 0.00123 0.00000 -0.01990 -0.01928 1.61013 A11 2.35245 -0.00383 0.00000 -0.05640 -0.05552 2.29693 A12 1.86023 -0.00684 0.00000 -0.04636 -0.04512 1.81511 A13 1.97099 -0.00089 0.00000 0.01884 0.01705 1.98804 A14 1.93855 0.00539 0.00000 0.04274 0.03920 1.97775 A15 1.67409 -0.00672 0.00000 -0.03842 -0.03746 1.63663 A16 1.85046 -0.00737 0.00000 -0.04968 -0.04861 1.80185 A17 1.97641 0.00249 0.00000 0.03217 0.03107 2.00748 A18 1.58883 0.00276 0.00000 -0.01672 -0.01645 1.57238 A19 2.28029 -0.00471 0.00000 -0.05061 -0.04972 2.23057 A20 2.00142 0.00282 0.00000 0.02289 0.02213 2.02355 A21 2.19275 -0.00241 0.00000 -0.02384 -0.02349 2.16926 A22 2.08852 -0.00045 0.00000 0.00077 0.00114 2.08966 A23 1.92396 0.00109 0.00000 0.00083 0.00044 1.92440 A24 1.94816 -0.00855 0.00000 -0.04169 -0.04148 1.90668 A25 2.35638 0.00326 0.00000 -0.00419 -0.00463 2.35175 A26 1.82841 0.00450 0.00000 0.02122 0.02116 1.84957 A27 2.01070 -0.00301 0.00000 0.01962 0.01869 2.02939 A28 1.75333 -0.00849 0.00000 -0.03396 -0.03370 1.71962 A29 1.53761 0.00347 0.00000 -0.02868 -0.02793 1.50968 A30 1.95163 -0.00105 0.00000 0.02575 0.02445 1.97608 A31 1.78237 0.00361 0.00000 0.00787 0.00735 1.78973 A32 1.98919 -0.00849 0.00000 -0.03356 -0.03349 1.95570 A33 2.19971 0.00513 0.00000 0.00348 0.00302 2.20273 A34 1.83718 0.00227 0.00000 0.01148 0.01178 1.84897 A35 2.07567 -0.00204 0.00000 0.01492 0.01432 2.08999 A36 1.81597 -0.00806 0.00000 -0.02698 -0.02690 1.78907 A37 1.53506 0.00239 0.00000 -0.02600 -0.02548 1.50959 A38 1.98395 -0.00071 0.00000 0.01714 0.01628 2.00023 A39 1.91700 0.00022 0.00000 0.00372 0.00381 1.92081 A40 1.89254 -0.00086 0.00000 -0.01105 -0.01074 1.88180 A41 1.92393 0.00152 0.00000 0.01910 0.01826 1.94219 A42 1.88061 0.00010 0.00000 -0.00005 -0.00017 1.88045 A43 1.93246 0.00124 0.00000 0.00349 0.00382 1.93628 A44 1.91638 -0.00230 0.00000 -0.01609 -0.01607 1.90031 A45 1.93396 0.00167 0.00000 0.01750 0.01690 1.95086 A46 1.90513 -0.00006 0.00000 0.00405 0.00404 1.90917 A47 1.89594 -0.00064 0.00000 -0.01018 -0.00991 1.88603 A48 1.93435 0.00129 0.00000 0.00375 0.00403 1.93838 A49 1.90953 -0.00243 0.00000 -0.01534 -0.01540 1.89413 A50 1.88384 0.00009 0.00000 -0.00053 -0.00060 1.88324 A51 1.93581 -0.00154 0.00000 -0.01790 -0.01800 1.91781 A52 2.30180 0.00465 0.00000 0.03382 0.03387 2.33568 A53 2.04552 -0.00312 0.00000 -0.01594 -0.01589 2.02963 A54 1.91703 -0.00120 0.00000 -0.00482 -0.00489 1.91214 A55 2.32054 0.00454 0.00000 0.01335 0.01338 2.33392 A56 2.04551 -0.00334 0.00000 -0.00850 -0.00847 2.03705 A57 1.90623 -0.00403 0.00000 -0.00981 -0.01022 1.89601 D1 -1.10101 -0.00031 0.00000 -0.01325 -0.01379 -1.11479 D2 3.07452 -0.00197 0.00000 0.02201 0.02212 3.09664 D3 0.95676 -0.00840 0.00000 -0.07891 -0.08045 0.87630 D4 -1.53038 -0.00290 0.00000 -0.01041 -0.01093 -1.54130 D5 2.08478 0.00122 0.00000 -0.00635 -0.00639 2.07839 D6 -0.02288 -0.00044 0.00000 0.02890 0.02951 0.00664 D7 -2.14064 -0.00688 0.00000 -0.07201 -0.07306 -2.21370 D8 1.65541 -0.00137 0.00000 -0.00351 -0.00353 1.65188 D9 -0.01088 -0.00017 0.00000 0.00179 0.00174 -0.00914 D10 -3.11835 0.00138 0.00000 0.00806 0.00849 -3.10986 D11 3.08341 -0.00173 0.00000 -0.00472 -0.00520 3.07821 D12 -0.02406 -0.00019 0.00000 0.00155 0.00155 -0.02251 D13 0.98592 -0.00103 0.00000 -0.00098 -0.00079 0.98512 D14 3.01030 0.00004 0.00000 0.00056 0.00073 3.01103 D15 -1.08047 -0.00052 0.00000 -0.00114 -0.00142 -1.08188 D16 0.94392 0.00056 0.00000 0.00040 0.00010 0.94402 D17 -0.92742 0.00834 0.00000 0.07734 0.07883 -0.84859 D18 -3.06240 0.00568 0.00000 0.05853 0.05966 -3.00273 D19 1.17072 0.00597 0.00000 0.06266 0.06375 1.23447 D20 1.13438 0.00081 0.00000 0.01398 0.01452 1.14890 D21 -1.00059 -0.00185 0.00000 -0.00483 -0.00465 -1.00524 D22 -3.05066 -0.00156 0.00000 -0.00070 -0.00056 -3.05123 D23 -3.03962 0.00375 0.00000 -0.01709 -0.01757 -3.05719 D24 1.10859 0.00108 0.00000 -0.03591 -0.03673 1.07185 D25 -0.94148 0.00137 0.00000 -0.03178 -0.03265 -0.97413 D26 1.19569 0.00173 0.00000 0.01502 0.01524 1.21093 D27 -0.93929 -0.00093 0.00000 -0.00380 -0.00393 -0.94322 D28 -2.98936 -0.00065 0.00000 0.00033 0.00016 -2.98920 D29 1.06314 -0.00082 0.00000 0.01678 0.01731 1.08045 D30 -2.11037 -0.00231 0.00000 0.01036 0.01034 -2.10003 D31 3.09610 0.00180 0.00000 -0.01557 -0.01529 3.08081 D32 -0.07741 0.00031 0.00000 -0.02200 -0.02226 -0.09966 D33 -0.94484 0.00903 0.00000 0.08014 0.08144 -0.86339 D34 2.16484 0.00754 0.00000 0.07372 0.07447 2.23931 D35 1.46172 0.00180 0.00000 0.01679 0.01733 1.47905 D36 -1.71178 0.00031 0.00000 0.01037 0.01035 -1.70143 D37 -0.98732 0.00109 0.00000 0.00114 0.00118 -0.98614 D38 -2.95894 -0.00007 0.00000 -0.00269 -0.00260 -2.96154 D39 1.07936 0.00033 0.00000 0.00321 0.00335 1.08271 D40 -0.89225 -0.00083 0.00000 -0.00061 -0.00044 -0.89269 D41 3.02334 -0.00659 0.00000 -0.05675 -0.05769 2.96565 D42 -1.20893 -0.00685 0.00000 -0.06112 -0.06198 -1.27091 D43 0.88941 -0.00928 0.00000 -0.07619 -0.07749 0.81192 D44 1.00930 0.00295 0.00000 0.00465 0.00440 1.01370 D45 3.06022 0.00269 0.00000 0.00028 0.00011 3.06033 D46 -1.12463 0.00025 0.00000 -0.01479 -0.01540 -1.14003 D47 -1.02051 -0.00115 0.00000 0.03215 0.03272 -0.98779 D48 1.03041 -0.00141 0.00000 0.02778 0.02843 1.05883 D49 3.12875 -0.00384 0.00000 0.01271 0.01292 -3.14152 D50 0.95592 0.00201 0.00000 -0.00028 -0.00005 0.95587 D51 3.00683 0.00175 0.00000 -0.00465 -0.00434 3.00250 D52 -1.17801 -0.00069 0.00000 -0.01972 -0.01985 -1.19786 D53 0.00290 0.00016 0.00000 -0.00064 -0.00065 0.00225 D54 -0.02050 -0.00128 0.00000 -0.00509 -0.00522 -0.02572 D55 2.08505 -0.00680 0.00000 -0.02993 -0.02999 2.05506 D56 -1.95053 -0.00730 0.00000 0.01643 0.01658 -1.93394 D57 0.03309 0.00182 0.00000 0.00307 0.00320 0.03629 D58 0.00968 0.00038 0.00000 -0.00138 -0.00137 0.00832 D59 2.11524 -0.00514 0.00000 -0.02622 -0.02614 2.08910 D60 -1.92034 -0.00564 0.00000 0.02014 0.02044 -1.89990 D61 -2.09523 0.00711 0.00000 0.03604 0.03614 -2.05909 D62 -2.11863 0.00568 0.00000 0.03159 0.03157 -2.08706 D63 -0.01308 0.00015 0.00000 0.00676 0.00680 -0.00628 D64 2.23453 -0.00035 0.00000 0.05311 0.05337 2.28790 D65 2.03620 0.00702 0.00000 -0.02451 -0.02475 2.01144 D66 2.01279 0.00558 0.00000 -0.02896 -0.02932 1.98347 D67 -2.16484 0.00006 0.00000 -0.05379 -0.05409 -2.21893 D68 0.08277 -0.00045 0.00000 -0.00744 -0.00752 0.07525 D69 -2.06929 0.00069 0.00000 -0.01147 -0.01110 -2.08039 D70 1.08845 0.00078 0.00000 -0.01317 -0.01286 1.07559 D71 0.01265 0.00022 0.00000 -0.01955 -0.01995 -0.00730 D72 -3.11279 0.00032 0.00000 -0.02126 -0.02171 -3.13450 D73 -2.47282 -0.00095 0.00000 -0.00532 -0.00528 -2.47810 D74 0.68493 -0.00086 0.00000 -0.00703 -0.00705 0.67788 D75 2.20200 -0.00109 0.00000 0.03480 0.03516 2.23716 D76 -0.92344 -0.00100 0.00000 0.03309 0.03340 -0.89004 D77 1.94859 0.00106 0.00000 0.00822 0.00776 1.95635 D78 -1.20466 0.00046 0.00000 0.00668 0.00630 -1.19836 D79 0.01000 -0.00062 0.00000 0.00775 0.00794 0.01795 D80 3.13993 -0.00121 0.00000 0.00621 0.00649 -3.13676 D81 2.35179 0.00193 0.00000 0.00217 0.00203 2.35383 D82 -0.80146 0.00134 0.00000 0.00063 0.00058 -0.80088 D83 -2.29106 0.00075 0.00000 -0.03466 -0.03484 -2.32590 D84 0.83887 0.00015 0.00000 -0.03620 -0.03629 0.80258 D85 0.03298 0.00038 0.00000 -0.00360 -0.00355 0.02943 D86 2.15083 0.00232 0.00000 0.01592 0.01614 2.16697 D87 -2.05705 0.00168 0.00000 0.00791 0.00821 -2.04884 D88 -2.09181 -0.00174 0.00000 -0.02347 -0.02363 -2.11544 D89 0.02604 0.00020 0.00000 -0.00396 -0.00394 0.02209 D90 2.10135 -0.00044 0.00000 -0.01197 -0.01187 2.08947 D91 2.11689 -0.00118 0.00000 -0.01543 -0.01570 2.10119 D92 -2.04844 0.00076 0.00000 0.00408 0.00398 -2.04446 D93 0.02687 0.00012 0.00000 -0.00392 -0.00395 0.02292 D94 -0.00209 0.00075 0.00000 -0.02064 -0.02082 -0.02291 D95 -3.13393 0.00119 0.00000 -0.01972 -0.02002 3.12924 D96 -0.00672 -0.00060 0.00000 0.02526 0.02542 0.01869 D97 3.12158 -0.00060 0.00000 0.02688 0.02707 -3.13454 Item Value Threshold Converged? Maximum Force 0.058222 0.000450 NO RMS Force 0.008507 0.000300 NO Maximum Displacement 0.123215 0.001800 NO RMS Displacement 0.030638 0.001200 NO Predicted change in Energy=-7.890879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865171 -0.665206 1.352045 2 6 0 1.005268 -1.271149 0.033557 3 6 0 1.127061 1.357691 0.128422 4 6 0 0.922226 0.689547 1.397147 5 6 0 -0.546369 -0.660517 -1.006239 6 6 0 -0.597214 0.812709 -1.030034 7 1 0 1.107209 2.473834 0.195601 8 1 0 0.993135 -2.399649 0.092270 9 6 0 2.264219 0.791378 -0.662446 10 1 0 2.260942 1.216862 -1.698591 11 1 0 3.220553 1.108543 -0.165088 12 6 0 2.208335 -0.738507 -0.698855 13 1 0 2.198850 -1.115984 -1.753443 14 1 0 3.128111 -1.141114 -0.196464 15 1 0 0.772271 -1.307646 2.235926 16 1 0 0.860997 1.280198 2.319232 17 6 0 -0.456811 1.202654 -2.456264 18 6 0 -0.385750 -1.089511 -2.428825 19 8 0 -0.351470 0.045938 -3.263002 20 1 0 -1.403501 1.345291 -0.482170 21 1 0 -1.387823 -1.175830 -0.483285 22 8 0 -0.427972 2.276456 -3.042155 23 8 0 -0.297365 -2.169249 -2.973830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457809 0.000000 3 C 2.378645 2.633369 0.000000 4 C 1.356704 2.389687 1.448460 0.000000 5 C 2.748449 1.965101 2.856743 3.123412 0.000000 6 C 3.161819 2.835778 2.147590 2.866194 1.474295 7 H 3.354031 3.749873 1.118340 2.159077 3.742045 8 H 2.147487 1.130091 3.759899 3.354231 2.569313 9 C 2.852569 2.514637 1.496433 2.460333 3.182075 10 H 3.846653 3.281349 2.154877 3.413768 3.447448 11 H 3.315977 3.257281 2.128599 2.810417 4.245799 12 C 2.452683 1.505824 2.499517 2.843702 2.772897 13 H 3.409686 2.154549 3.287737 3.849146 2.881318 14 H 2.783032 2.139224 3.217729 3.279762 3.793219 15 H 1.096633 2.214960 3.416353 2.171362 3.559384 16 H 2.172571 3.428483 2.208267 1.096749 4.099489 17 C 4.442944 3.802181 3.035339 4.124778 2.362626 18 C 4.004974 2.833945 3.849273 4.417455 1.494519 19 O 4.825412 3.800362 3.925367 4.873758 2.372771 20 H 3.543066 3.593591 2.603213 3.061182 2.243343 21 H 2.950450 2.450122 3.621816 3.514538 1.116724 22 O 5.443766 4.909142 3.648947 4.903949 3.575582 23 O 4.725128 3.398207 4.908387 5.363353 2.491925 6 7 8 9 10 6 C 0.000000 7 H 2.677046 0.000000 8 H 3.756064 4.875913 0.000000 9 C 2.885026 2.214853 3.516803 0.000000 10 H 2.962998 2.549321 4.230091 1.120109 0.000000 11 H 3.925683 2.541720 4.163536 1.123625 1.812242 12 C 3.222895 3.511647 2.204990 1.531339 2.196750 13 H 3.472917 4.228149 2.551117 2.198313 2.334317 14 H 4.288392 4.160001 2.495075 2.167481 2.927187 15 H 4.127697 4.309838 2.415888 3.877160 4.906089 16 H 3.682730 2.448509 4.303266 3.331423 4.255204 17 C 1.485228 3.330832 4.644777 3.284956 2.821427 18 C 2.370607 4.670542 3.158117 3.698672 3.585746 19 O 2.373705 4.470387 4.364253 3.763031 3.262383 20 H 1.110809 2.834899 4.483126 3.713690 3.863200 21 H 2.208684 4.472820 2.738240 4.152038 4.529396 22 O 2.493959 3.588705 5.806042 3.887977 3.187186 23 O 3.572160 5.794510 3.334583 4.546375 4.431356 11 12 13 14 15 11 H 0.000000 12 C 2.172806 0.000000 13 H 2.918093 1.120149 0.000000 14 H 2.251774 1.122710 1.813378 0.000000 15 H 4.194868 3.316495 4.241099 3.390315 0.000000 16 H 3.430571 3.872898 4.911031 4.163086 2.590704 17 C 4.333745 3.736254 3.594799 4.842686 5.461583 18 C 4.791802 3.137718 2.671516 4.163330 4.811288 19 O 4.846189 3.707129 3.183232 4.787508 5.773490 20 H 4.640956 4.175467 4.544331 5.176808 4.377225 21 H 5.153323 3.629060 3.805405 4.525166 3.475268 22 O 4.790957 4.640169 4.479913 5.694161 6.491880 23 O 5.568545 3.674380 2.971498 4.528213 5.387768 16 17 18 19 20 16 H 0.000000 17 C 4.954592 0.000000 18 C 5.451050 2.293430 0.000000 19 O 5.844212 1.414184 1.409351 0.000000 20 H 3.602782 2.193995 3.279260 3.244706 0.000000 21 H 4.352397 3.227478 2.190144 3.208359 2.521169 22 O 5.603431 1.223581 3.421650 2.242730 2.893484 23 O 6.423161 3.415118 1.212715 2.234637 4.447909 21 22 23 21 H 0.000000 22 O 4.403113 0.000000 23 O 2.894615 4.448148 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.422086 0.637583 -0.760211 2 6 0 1.325272 1.282448 -0.048625 3 6 0 1.401777 -1.347472 0.062274 4 6 0 2.455550 -0.717642 -0.706435 5 6 0 -0.319168 0.695572 -0.950298 6 6 0 -0.398846 -0.776540 -0.959459 7 1 0 1.425798 -2.465180 0.033385 8 1 0 1.399232 2.408682 -0.105476 9 6 0 1.226038 -0.753203 1.424357 10 1 0 0.291031 -1.148210 1.898038 11 1 0 2.095014 -1.080508 2.057039 12 6 0 1.205062 0.776829 1.364670 13 1 0 0.270119 1.184942 1.827336 14 1 0 2.079265 1.168669 1.950082 15 1 0 3.183043 1.253475 -1.254402 16 1 0 3.235248 -1.335277 -1.168450 17 6 0 -1.615479 -1.123974 -0.181644 18 6 0 -1.503696 1.166702 -0.170224 19 8 0 -2.258788 0.056301 0.257697 20 1 0 -0.288879 -1.328510 -1.917130 21 1 0 -0.222134 1.191609 -1.946092 22 8 0 -2.150311 -2.180041 0.127917 23 8 0 -1.923315 2.262302 0.136790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557226 0.7877254 0.6125658 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 463.3095433921 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=899367. SCF Done: E(RAM1) = -0.442523400629E-01 A.U. after 14 cycles Convg = 0.3493D-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 6 -0.003761221 0.007693490 -0.000616599 2 6 -0.030497703 -0.003602248 -0.021831677 3 6 -0.028485727 0.010421418 -0.020211749 4 6 -0.005637883 -0.007914727 -0.002602619 5 6 0.031466021 -0.022037435 0.040114861 6 6 0.037169127 0.010675781 0.035462223 7 1 -0.006980579 -0.008641722 -0.008971219 8 1 -0.008760852 0.013522274 -0.010688890 9 6 -0.006631513 -0.007036379 -0.005036928 10 1 -0.000038076 -0.000873900 -0.000625900 11 1 0.000598633 0.001282223 -0.001188737 12 6 -0.004273285 0.005887193 -0.004260749 13 1 0.000318767 0.001253191 -0.000749686 14 1 0.000423425 -0.001573778 -0.001269258 15 1 -0.004124483 0.000366517 0.000082881 16 1 -0.003741319 -0.000035311 0.000022592 17 6 0.007004104 0.001573650 -0.001545581 18 6 0.003538240 0.018838711 0.008237193 19 8 0.000892164 0.002538007 0.004167034 20 1 0.010548219 -0.002963548 0.000343870 21 1 0.009283512 0.001212628 -0.000488614 22 8 0.000143659 -0.007618694 0.000936158 23 8 0.001546771 -0.012967341 -0.009278607 ------------------------------------------------------------------- Cartesian Forces: Max 0.040114861 RMS 0.012399489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030978924 RMS 0.005183634 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 --- -0.11262 -0.00837 -0.00002 0.00034 0.00182 Eigenvalues --- 0.00439 0.00644 0.00852 0.00884 0.01125 Eigenvalues --- 0.01195 0.01322 0.01593 0.01811 0.01839 Eigenvalues --- 0.02089 0.02322 0.02575 0.02718 0.03222 Eigenvalues --- 0.03241 0.03685 0.03859 0.05100 0.05407 Eigenvalues --- 0.05762 0.05875 0.06508 0.06679 0.06783 Eigenvalues --- 0.07196 0.07317 0.08363 0.09225 0.10060 Eigenvalues --- 0.10332 0.10335 0.11285 0.15425 0.15671 Eigenvalues --- 0.21926 0.22822 0.24720 0.25902 0.26506 Eigenvalues --- 0.26898 0.27941 0.28025 0.31224 0.32269 Eigenvalues --- 0.32364 0.32999 0.33343 0.33992 0.36076 Eigenvalues --- 0.36641 0.38050 0.38085 0.43293 0.46815 Eigenvalues --- 0.62707 0.68865 1.15380 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R12 1 0.53147 0.40153 0.36076 0.29580 0.23418 R18 R27 R28 D65 D66 1 0.23214 0.17899 0.12647 -0.11319 -0.10441 RFO step: Lambda0=2.987512040D-02 Lambda=-1.93055725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.02486026 RMS(Int)= 0.00060731 Iteration 2 RMS(Cart)= 0.00061941 RMS(Int)= 0.00035251 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00035251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75486 0.00286 0.00000 -0.00959 -0.00919 2.74567 R2 2.56380 -0.00118 0.00000 0.00110 0.00132 2.56512 R3 2.07234 0.00020 0.00000 0.00112 0.00112 2.07346 R4 3.71350 -0.03098 0.00000 0.18503 0.18429 3.89780 R5 2.13556 0.00053 0.00000 -0.01734 -0.01747 2.11809 R6 2.84559 0.00191 0.00000 -0.00741 -0.00717 2.83842 R7 4.63006 -0.01797 0.00000 0.10030 0.10080 4.73086 R8 2.73719 0.00248 0.00000 0.00052 0.00031 2.73750 R9 4.05836 -0.03004 0.00000 -0.04286 -0.04294 4.01541 R10 2.11336 0.00127 0.00000 -0.00159 -0.00149 2.11186 R11 2.82785 0.00140 0.00000 0.00327 0.00306 2.83091 R12 4.91936 -0.01939 0.00000 -0.05948 -0.05940 4.85996 R13 2.07256 0.00021 0.00000 0.00093 0.00093 2.07349 R14 2.78601 -0.00244 0.00000 -0.01141 -0.01140 2.77461 R15 4.85530 -0.02172 0.00000 0.11621 0.11648 4.97178 R16 2.82423 -0.00031 0.00000 -0.00429 -0.00401 2.82022 R17 2.11030 0.00301 0.00000 -0.01604 -0.01629 2.09401 R18 5.05888 -0.01817 0.00000 -0.06080 -0.06095 4.99794 R19 2.80667 -0.00092 0.00000 0.01144 0.01130 2.81797 R20 2.09913 0.00277 0.00000 -0.00467 -0.00475 2.09437 R21 2.11670 0.00025 0.00000 0.00107 0.00107 2.11777 R22 2.12334 0.00035 0.00000 0.00072 0.00072 2.12407 R23 2.89381 -0.00056 0.00000 -0.00532 -0.00528 2.88853 R24 2.11677 0.00028 0.00000 0.00150 0.00150 2.11827 R25 2.12161 0.00034 0.00000 0.00143 0.00143 2.12304 R26 2.67242 -0.00721 0.00000 -0.01252 -0.01286 2.65956 R27 2.31223 -0.00713 0.00000 0.03363 0.03363 2.34586 R28 2.66329 -0.00458 0.00000 0.02127 0.02119 2.68447 R29 2.29170 0.01583 0.00000 -0.00681 -0.00681 2.28489 A1 2.02760 0.00035 0.00000 0.00617 0.00648 2.03408 A2 2.08703 0.00046 0.00000 0.00183 0.00160 2.08863 A3 2.16730 -0.00082 0.00000 -0.00712 -0.00736 2.15994 A4 1.84785 -0.00471 0.00000 -0.04041 -0.04009 1.80776 A5 1.94663 -0.00056 0.00000 0.03578 0.03408 1.98071 A6 1.94944 0.00412 0.00000 0.02422 0.02278 1.97221 A7 1.65164 -0.00467 0.00000 -0.02672 -0.02668 1.62496 A8 1.83751 -0.00432 0.00000 -0.03207 -0.03179 1.80572 A9 1.96825 0.00097 0.00000 0.02786 0.02614 1.99439 A10 1.61013 0.00136 0.00000 -0.01935 -0.01870 1.59143 A11 2.29693 -0.00229 0.00000 -0.04341 -0.04336 2.25357 A12 1.81511 -0.00551 0.00000 -0.00589 -0.00580 1.80931 A13 1.98804 -0.00082 0.00000 0.00843 0.00861 1.99665 A14 1.97775 0.00433 0.00000 0.00836 0.00783 1.98558 A15 1.63663 -0.00553 0.00000 -0.00829 -0.00818 1.62845 A16 1.80185 -0.00508 0.00000 0.00066 0.00087 1.80272 A17 2.00748 0.00066 0.00000 -0.00259 -0.00255 2.00493 A18 1.57238 0.00282 0.00000 -0.01469 -0.01469 1.55770 A19 2.23057 -0.00310 0.00000 0.00578 0.00602 2.23659 A20 2.02355 0.00083 0.00000 0.00888 0.00864 2.03219 A21 2.16926 -0.00096 0.00000 -0.00786 -0.00777 2.16149 A22 2.08966 0.00013 0.00000 -0.00061 -0.00052 2.08914 A23 1.92440 0.00222 0.00000 -0.02321 -0.02323 1.90118 A24 1.90668 -0.00521 0.00000 -0.02741 -0.02751 1.87917 A25 2.35175 0.00372 0.00000 -0.03348 -0.03355 2.31820 A26 1.84957 -0.00149 0.00000 0.00484 0.00387 1.85345 A27 2.02939 -0.00160 0.00000 0.03733 0.03631 2.06569 A28 1.71962 -0.00396 0.00000 -0.01386 -0.01424 1.70539 A29 1.50968 0.00266 0.00000 -0.02726 -0.02653 1.48315 A30 1.97608 0.00119 0.00000 0.03493 0.03346 2.00954 A31 1.78973 0.00408 0.00000 0.02463 0.02438 1.81411 A32 1.95570 -0.00646 0.00000 -0.02741 -0.02743 1.92827 A33 2.20273 0.00525 0.00000 0.03129 0.03113 2.23387 A34 1.84897 -0.00090 0.00000 0.00164 0.00220 1.85117 A35 2.08999 -0.00145 0.00000 -0.00099 -0.00116 2.08882 A36 1.78907 -0.00563 0.00000 -0.03192 -0.03196 1.75711 A37 1.50959 0.00201 0.00000 -0.01329 -0.01316 1.49643 A38 2.00023 0.00084 0.00000 0.01003 0.00968 2.00991 A39 1.92081 0.00032 0.00000 -0.00266 -0.00249 1.91831 A40 1.88180 -0.00026 0.00000 -0.00125 -0.00133 1.88047 A41 1.94219 0.00073 0.00000 0.01010 0.00989 1.95209 A42 1.88045 -0.00021 0.00000 -0.00334 -0.00338 1.87706 A43 1.93628 -0.00005 0.00000 -0.00206 -0.00199 1.93429 A44 1.90031 -0.00058 0.00000 -0.00118 -0.00115 1.89916 A45 1.95086 0.00057 0.00000 0.00571 0.00599 1.95685 A46 1.90917 0.00021 0.00000 0.00177 0.00156 1.91073 A47 1.88603 0.00008 0.00000 -0.00082 -0.00080 1.88523 A48 1.93838 -0.00002 0.00000 -0.00490 -0.00489 1.93349 A49 1.89413 -0.00058 0.00000 0.00271 0.00251 1.89664 A50 1.88324 -0.00029 0.00000 -0.00473 -0.00468 1.87856 A51 1.91781 0.00142 0.00000 -0.00147 -0.00166 1.91616 A52 2.33568 0.00259 0.00000 -0.01209 -0.01200 2.32368 A53 2.02963 -0.00401 0.00000 0.01360 0.01370 2.04333 A54 1.91214 0.00080 0.00000 -0.00575 -0.00533 1.90682 A55 2.33392 0.00243 0.00000 -0.01124 -0.01149 2.32243 A56 2.03705 -0.00323 0.00000 0.01714 0.01689 2.05394 A57 1.89601 0.00021 0.00000 0.00049 0.00026 1.89627 D1 -1.11479 0.00031 0.00000 0.01127 0.01114 -1.10365 D2 3.09664 -0.00129 0.00000 0.04770 0.04838 -3.13816 D3 0.87630 -0.00543 0.00000 -0.03754 -0.03805 0.83825 D4 -1.54130 -0.00176 0.00000 0.02001 0.02004 -1.52127 D5 2.07839 0.00039 0.00000 -0.00659 -0.00681 2.07159 D6 0.00664 -0.00121 0.00000 0.02984 0.03044 0.03707 D7 -2.21370 -0.00535 0.00000 -0.05540 -0.05600 -2.26969 D8 1.65188 -0.00168 0.00000 0.00215 0.00209 1.65397 D9 -0.00914 -0.00023 0.00000 0.00497 0.00479 -0.00435 D10 -3.10986 -0.00010 0.00000 -0.00650 -0.00655 -3.11641 D11 3.07821 -0.00027 0.00000 0.02406 0.02387 3.10208 D12 -0.02251 -0.00014 0.00000 0.01260 0.01253 -0.00998 D13 0.98512 0.00053 0.00000 0.00014 0.00046 0.98559 D14 3.01103 -0.00304 0.00000 -0.02317 -0.02265 2.98838 D15 -1.08188 0.00006 0.00000 0.00645 0.00612 -1.07576 D16 0.94402 -0.00352 0.00000 -0.01686 -0.01698 0.92704 D17 -0.84859 0.00489 0.00000 0.04184 0.04227 -0.80632 D18 -3.00273 0.00438 0.00000 0.04292 0.04328 -2.95945 D19 1.23447 0.00457 0.00000 0.04806 0.04846 1.28293 D20 1.14890 -0.00110 0.00000 -0.01215 -0.01206 1.13684 D21 -1.00524 -0.00161 0.00000 -0.01106 -0.01105 -1.01629 D22 -3.05123 -0.00142 0.00000 -0.00592 -0.00587 -3.05710 D23 -3.05719 0.00150 0.00000 -0.04878 -0.04917 -3.10636 D24 1.07185 0.00099 0.00000 -0.04769 -0.04815 1.02370 D25 -0.97413 0.00118 0.00000 -0.04256 -0.04297 -1.01711 D26 1.21093 0.00021 0.00000 -0.01215 -0.01190 1.19903 D27 -0.94322 -0.00030 0.00000 -0.01107 -0.01088 -0.95410 D28 -2.98920 -0.00012 0.00000 -0.00593 -0.00571 -2.99491 D29 1.08045 -0.00115 0.00000 0.03280 0.03284 1.11329 D30 -2.10003 -0.00130 0.00000 0.04351 0.04348 -2.05655 D31 3.08081 0.00138 0.00000 0.01825 0.01827 3.09908 D32 -0.09966 0.00123 0.00000 0.02897 0.02892 -0.07075 D33 -0.86339 0.00600 0.00000 0.03167 0.03168 -0.83171 D34 2.23931 0.00585 0.00000 0.04239 0.04233 2.28164 D35 1.47905 0.00081 0.00000 0.03739 0.03747 1.51651 D36 -1.70143 0.00066 0.00000 0.04810 0.04811 -1.65332 D37 -0.98614 -0.00028 0.00000 -0.00555 -0.00515 -0.99130 D38 -2.96154 0.00125 0.00000 -0.00926 -0.00888 -2.97042 D39 1.08271 0.00020 0.00000 0.00160 0.00152 1.08423 D40 -0.89269 0.00174 0.00000 -0.00210 -0.00221 -0.89490 D41 2.96565 -0.00505 0.00000 -0.02099 -0.02101 2.94464 D42 -1.27091 -0.00528 0.00000 -0.02718 -0.02718 -1.29809 D43 0.81192 -0.00573 0.00000 -0.02348 -0.02358 0.78834 D44 1.01370 0.00238 0.00000 -0.01804 -0.01805 0.99565 D45 3.06033 0.00215 0.00000 -0.02423 -0.02422 3.03611 D46 -1.14003 0.00171 0.00000 -0.02053 -0.02062 -1.16065 D47 -0.98779 -0.00105 0.00000 -0.00211 -0.00220 -0.98999 D48 1.05883 -0.00128 0.00000 -0.00830 -0.00837 1.05046 D49 -3.14152 -0.00172 0.00000 -0.00460 -0.00477 3.13689 D50 0.95587 0.00136 0.00000 -0.02212 -0.02199 0.93388 D51 3.00250 0.00113 0.00000 -0.02831 -0.02816 2.97434 D52 -1.19786 0.00069 0.00000 -0.02461 -0.02456 -1.22242 D53 0.00225 -0.00006 0.00000 -0.00196 -0.00193 0.00032 D54 -0.02572 -0.00068 0.00000 0.00028 0.00035 -0.02537 D55 2.05506 -0.00584 0.00000 -0.02105 -0.02092 2.03415 D56 -1.93394 -0.00682 0.00000 -0.00568 -0.00557 -1.93951 D57 0.03629 0.00059 0.00000 -0.00720 -0.00698 0.02931 D58 0.00832 -0.00003 0.00000 -0.00496 -0.00470 0.00362 D59 2.08910 -0.00518 0.00000 -0.02629 -0.02596 2.06314 D60 -1.89990 -0.00616 0.00000 -0.01092 -0.01062 -1.91052 D61 -2.05909 0.00582 0.00000 0.03991 0.03999 -2.01910 D62 -2.08706 0.00520 0.00000 0.04215 0.04228 -2.04479 D63 -0.00628 0.00005 0.00000 0.02082 0.02101 0.01473 D64 2.28790 -0.00094 0.00000 0.03619 0.03636 2.32426 D65 2.01144 0.00663 0.00000 -0.03772 -0.03818 1.97326 D66 1.98347 0.00601 0.00000 -0.03548 -0.03590 1.94757 D67 -2.21893 0.00086 0.00000 -0.05680 -0.05717 -2.27610 D68 0.07525 -0.00012 0.00000 -0.04144 -0.04182 0.03343 D69 -2.08039 0.00160 0.00000 0.01132 0.01117 -2.06922 D70 1.07559 0.00127 0.00000 -0.00222 -0.00239 1.07320 D71 -0.00730 0.00069 0.00000 -0.02757 -0.02766 -0.03496 D72 -3.13450 0.00036 0.00000 -0.04111 -0.04123 3.10745 D73 -2.47810 -0.00031 0.00000 0.01875 0.01881 -2.45930 D74 0.67788 -0.00064 0.00000 0.00521 0.00524 0.68312 D75 2.23716 -0.00170 0.00000 0.04943 0.04997 2.28713 D76 -0.89004 -0.00203 0.00000 0.03589 0.03640 -0.85364 D77 1.95635 0.00058 0.00000 0.00949 0.00934 1.96570 D78 -1.19836 0.00018 0.00000 0.01451 0.01438 -1.18398 D79 0.01795 -0.00073 0.00000 -0.00764 -0.00765 0.01030 D80 -3.13676 -0.00113 0.00000 -0.00262 -0.00261 -3.13937 D81 2.35383 0.00157 0.00000 0.01117 0.01126 2.36509 D82 -0.80088 0.00117 0.00000 0.01618 0.01630 -0.78458 D83 -2.32590 0.00140 0.00000 -0.01626 -0.01639 -2.34229 D84 0.80258 0.00100 0.00000 -0.01125 -0.01136 0.79122 D85 0.02943 0.00040 0.00000 -0.01553 -0.01526 0.01417 D86 2.16697 0.00106 0.00000 -0.01271 -0.01252 2.15445 D87 -2.04884 0.00033 0.00000 -0.01970 -0.01956 -2.06840 D88 -2.11544 -0.00049 0.00000 -0.01778 -0.01766 -2.13310 D89 0.02209 0.00017 0.00000 -0.01496 -0.01491 0.00718 D90 2.08947 -0.00056 0.00000 -0.02196 -0.02196 2.06752 D91 2.10119 0.00015 0.00000 -0.01172 -0.01163 2.08956 D92 -2.04446 0.00081 0.00000 -0.00891 -0.00889 -2.05334 D93 0.02292 0.00009 0.00000 -0.01590 -0.01593 0.00699 D94 -0.02291 0.00117 0.00000 -0.00962 -0.00967 -0.03258 D95 3.12924 0.00145 0.00000 -0.01347 -0.01360 3.11563 D96 0.01869 -0.00115 0.00000 0.02325 0.02333 0.04202 D97 -3.13454 -0.00084 0.00000 0.03398 0.03429 -3.10025 Item Value Threshold Converged? Maximum Force 0.030979 0.000450 NO RMS Force 0.005184 0.000300 NO Maximum Displacement 0.102194 0.001800 NO RMS Displacement 0.024910 0.001200 NO Predicted change in Energy= 2.613120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874388 -0.670054 1.364276 2 6 0 1.050363 -1.302001 0.067847 3 6 0 1.113689 1.348459 0.115182 4 6 0 0.904146 0.686837 1.386741 5 6 0 -0.584697 -0.656689 -1.011308 6 6 0 -0.601211 0.811462 -1.018751 7 1 0 1.089490 2.464591 0.165998 8 1 0 1.013591 -2.421526 0.107951 9 6 0 2.246315 0.778419 -0.682544 10 1 0 2.224144 1.189832 -1.724736 11 1 0 3.205961 1.116701 -0.205011 12 6 0 2.216686 -0.749728 -0.700774 13 1 0 2.186588 -1.134392 -1.753219 14 1 0 3.159357 -1.133402 -0.225024 15 1 0 0.759324 -1.292276 2.260662 16 1 0 0.806918 1.285150 2.301348 17 6 0 -0.433293 1.218801 -2.443385 18 6 0 -0.386499 -1.077911 -2.429241 19 8 0 -0.334745 0.075034 -3.257512 20 1 0 -1.392114 1.354214 -0.463587 21 1 0 -1.391944 -1.189352 -0.470464 22 8 0 -0.375693 2.322020 -3.009608 23 8 0 -0.270690 -2.157454 -2.961333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452945 0.000000 3 C 2.385768 2.651639 0.000000 4 C 1.357403 2.390886 1.448624 0.000000 5 C 2.787921 2.062625 2.859040 3.126076 0.000000 6 C 3.170347 2.893980 2.124865 2.840427 1.468263 7 H 3.362757 3.768074 1.117551 2.164480 3.732471 8 H 2.159950 1.120846 3.771320 3.362916 2.630953 9 C 2.858273 2.514266 1.498050 2.468146 3.190963 10 H 3.850066 3.286388 2.154895 3.417116 3.436307 11 H 3.330373 3.251334 2.129282 2.831397 4.261938 12 C 2.464252 1.502030 2.506945 2.853804 2.820076 13 H 3.414125 2.152994 3.287337 3.849789 2.908376 14 H 2.821639 2.135896 3.234212 3.316177 3.855312 15 H 1.097228 2.212066 3.420839 2.168318 3.593904 16 H 2.169211 3.426534 2.208492 1.097241 4.084240 17 C 4.447030 3.855122 2.992696 4.091649 2.364578 18 C 4.018327 2.889678 3.822555 4.397934 1.492396 19 O 4.835089 3.856523 3.885182 4.845435 2.375569 20 H 3.546234 3.647410 2.571781 3.023560 2.235096 21 H 2.961791 2.503465 3.614092 3.498761 1.108102 22 O 5.444820 4.963658 3.595886 4.862067 3.592993 23 O 4.715343 3.413637 4.865478 5.326911 2.480624 6 7 8 9 10 6 C 0.000000 7 H 2.644794 0.000000 8 H 3.785400 4.887051 0.000000 9 C 2.867496 2.213921 3.519110 0.000000 10 H 2.936701 2.547023 4.226829 1.120676 0.000000 11 H 3.905113 2.536515 4.174144 1.124008 1.810767 12 C 3.237123 3.514785 2.212776 1.528543 2.193273 13 H 3.478163 4.223706 2.548841 2.192888 2.324702 14 H 4.307479 4.169268 2.524766 2.167494 2.919105 15 H 4.126902 4.314010 2.444182 3.893762 4.918329 16 H 3.637344 2.455738 4.311977 3.351456 4.269305 17 C 1.491208 3.267987 4.674908 3.236479 2.753047 18 C 2.367555 4.632832 3.194197 3.664509 3.529086 19 O 2.371789 4.411219 4.401950 3.713096 3.184351 20 H 1.108294 2.790641 4.513345 3.690210 3.833385 21 H 2.220166 4.462500 2.763949 4.141743 4.506641 22 O 2.509214 3.500223 5.843844 3.830517 3.113182 23 O 3.563332 5.744005 3.337606 4.488601 4.354044 11 12 13 14 15 11 H 0.000000 12 C 2.169794 0.000000 13 H 2.916074 1.120942 0.000000 14 H 2.250674 1.123465 1.811535 0.000000 15 H 4.227144 3.344902 4.263010 3.458907 0.000000 16 H 3.473560 3.891132 4.919063 4.214963 2.578186 17 C 4.273747 3.732852 3.588541 4.833334 5.464055 18 C 4.761229 3.141954 2.661010 4.175494 4.832603 19 O 4.789513 3.704988 3.175331 4.781741 5.789367 20 H 4.611461 4.184049 4.545704 5.192402 4.365104 21 H 5.150639 3.642598 3.801891 4.558258 3.478160 22 O 4.706040 4.635383 4.482252 5.673661 6.490543 23 O 5.514028 3.644017 2.923083 4.505696 5.392467 16 17 18 19 20 16 H 0.000000 17 C 4.904591 0.000000 18 C 5.420957 2.297233 0.000000 19 O 5.802474 1.407380 1.420562 0.000000 20 H 3.533466 2.203922 3.284858 3.249669 0.000000 21 H 4.317534 3.257396 2.204574 3.237898 2.543576 22 O 5.538946 1.241378 3.449127 2.260991 2.907230 23 O 6.380327 3.419621 1.209109 2.252960 4.452880 21 22 23 21 H 0.000000 22 O 4.450815 0.000000 23 O 2.898079 4.480965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.448918 0.591062 -0.745883 2 6 0 1.398543 1.286335 -0.021757 3 6 0 1.346828 -1.363381 0.064944 4 6 0 2.419674 -0.765351 -0.703088 5 6 0 -0.326106 0.701174 -0.990051 6 6 0 -0.407886 -0.764713 -0.973145 7 1 0 1.329905 -2.480571 0.042162 8 1 0 1.469596 2.402580 -0.094181 9 6 0 1.166695 -0.758036 1.423349 10 1 0 0.206740 -1.116842 1.876846 11 1 0 2.006611 -1.122945 2.075098 12 6 0 1.207683 0.769207 1.375471 13 1 0 0.271760 1.206019 1.811081 14 1 0 2.071734 1.125496 1.998887 15 1 0 3.227006 1.168151 -1.261107 16 1 0 3.165690 -1.408238 -1.186921 17 6 0 -1.624354 -1.100999 -0.178905 18 6 0 -1.484822 1.191976 -0.187719 19 8 0 -2.254844 0.081640 0.250706 20 1 0 -0.290458 -1.331843 -1.918073 21 1 0 -0.179152 1.208881 -1.963975 22 8 0 -2.155364 -2.174769 0.146772 23 8 0 -1.858600 2.296336 0.132632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417594 0.7935504 0.6150393 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 463.0953332035 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=899367. SCF Done: E(RAM1) = -0.395010993369E-01 A.U. after 14 cycles Convg = 0.5045D-08 -V/T = 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002655637 0.002643389 -0.004747238 2 6 -0.025991449 0.001913464 -0.015044569 3 6 -0.027217798 0.006137696 -0.016974142 4 6 -0.003614584 -0.003046016 -0.005315031 5 6 0.030812008 -0.014284929 0.031005819 6 6 0.034259353 0.009106943 0.030009536 7 1 -0.006366408 -0.008511765 -0.007805417 8 1 -0.007627483 0.010363449 -0.009163103 9 6 -0.006369630 -0.004686961 -0.003344298 10 1 -0.000241198 -0.000783928 -0.000580110 11 1 0.000393656 0.001217801 -0.001049647 12 6 -0.005537804 0.003790736 -0.003681944 13 1 0.000090567 0.000847523 -0.000645651 14 1 0.000216991 -0.001440317 -0.000974817 15 1 -0.004045010 0.000138275 -0.000298033 16 1 -0.003825560 0.000000141 -0.000281044 17 6 0.007452108 0.028678292 -0.011154666 18 6 0.001149125 0.028293524 0.013624112 19 8 0.001865300 -0.002364844 0.004624664 20 1 0.009231996 -0.001805194 0.000423967 21 1 0.007316910 0.000454876 0.000309281 22 8 -0.001676540 -0.040399401 0.016039850 23 8 0.002381087 -0.016262751 -0.014977520 ------------------------------------------------------------------- Cartesian Forces: Max 0.040399401 RMS 0.012896329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043297127 RMS 0.005945709 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 --- -0.08849 -0.01456 -0.00259 0.00035 0.00182 Eigenvalues --- 0.00350 0.00647 0.00842 0.00884 0.01126 Eigenvalues --- 0.01192 0.01322 0.01594 0.01818 0.01834 Eigenvalues --- 0.02088 0.02320 0.02510 0.02685 0.03213 Eigenvalues --- 0.03236 0.03668 0.03826 0.05091 0.05401 Eigenvalues --- 0.05769 0.05859 0.06504 0.06675 0.06778 Eigenvalues --- 0.07203 0.07321 0.08354 0.09222 0.10069 Eigenvalues --- 0.10345 0.10562 0.11279 0.15422 0.15653 Eigenvalues --- 0.21984 0.22829 0.24863 0.25921 0.26640 Eigenvalues --- 0.27098 0.27931 0.28026 0.31223 0.32269 Eigenvalues --- 0.32364 0.33008 0.33378 0.34015 0.36079 Eigenvalues --- 0.36641 0.38053 0.38106 0.43366 0.47261 Eigenvalues --- 0.65372 0.68868 1.15398 Eigenvectors required to have negative eigenvalues: R9 R18 R12 R4 R15 1 0.51193 0.34827 0.34327 0.32962 0.23442 R7 R27 D61 A32 R28 1 0.18399 0.14887 -0.11284 0.11266 0.11072 RFO step: Lambda0=3.662088705D-02 Lambda=-2.24387203D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.02445106 RMS(Int)= 0.00029562 Iteration 2 RMS(Cart)= 0.00032183 RMS(Int)= 0.00014998 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74567 -0.00206 0.00000 0.01205 0.01217 2.75784 R2 2.56512 0.00115 0.00000 -0.00229 -0.00210 2.56302 R3 2.07346 0.00010 0.00000 -0.00018 -0.00018 2.07328 R4 3.89780 -0.02785 0.00000 -0.08932 -0.08966 3.80814 R5 2.11809 0.00149 0.00000 0.00602 0.00596 2.12405 R6 2.83842 -0.00025 0.00000 0.00793 0.00787 2.84630 R7 4.73086 -0.01595 0.00000 -0.06131 -0.06114 4.66972 R8 2.73750 -0.00183 0.00000 -0.00087 -0.00083 2.73667 R9 4.01541 -0.02794 0.00000 0.16560 0.16531 4.18073 R10 2.11186 0.00069 0.00000 -0.00504 -0.00531 2.10656 R11 2.83091 -0.00046 0.00000 -0.00267 -0.00266 2.82824 R12 4.85996 -0.01791 0.00000 0.12010 0.12037 4.98033 R13 2.07349 0.00010 0.00000 0.00024 0.00024 2.07372 R14 2.77461 -0.00606 0.00000 0.00351 0.00347 2.77808 R15 4.97178 -0.01869 0.00000 -0.07316 -0.07309 4.89869 R16 2.82022 -0.00139 0.00000 0.00974 0.00986 2.83008 R17 2.09401 0.00356 0.00000 0.00527 0.00514 2.09915 R18 4.99794 -0.01684 0.00000 0.13803 0.13828 5.13622 R19 2.81797 -0.00593 0.00000 -0.00026 -0.00033 2.81764 R20 2.09437 0.00325 0.00000 -0.00764 -0.00792 2.08645 R21 2.11777 0.00026 0.00000 -0.00049 -0.00049 2.11728 R22 2.12407 0.00026 0.00000 0.00103 0.00103 2.12509 R23 2.88853 -0.00014 0.00000 -0.00026 -0.00032 2.88820 R24 2.11827 0.00031 0.00000 -0.00069 -0.00069 2.11758 R25 2.12304 0.00026 0.00000 -0.00023 -0.00023 2.12281 R26 2.65956 -0.00807 0.00000 0.00393 0.00380 2.66336 R27 2.34586 -0.04330 0.00000 0.02037 0.02037 2.36624 R28 2.68447 -0.01117 0.00000 0.00447 0.00445 2.68892 R29 2.28489 0.02134 0.00000 -0.00459 -0.00459 2.28030 A1 2.03408 0.00031 0.00000 0.00098 0.00121 2.03529 A2 2.08863 0.00013 0.00000 -0.00172 -0.00188 2.08675 A3 2.15994 -0.00043 0.00000 0.00030 0.00014 2.16008 A4 1.80776 -0.00420 0.00000 0.02221 0.02223 1.82999 A5 1.98071 -0.00069 0.00000 -0.01536 -0.01559 1.96512 A6 1.97221 0.00382 0.00000 -0.00941 -0.00992 1.96229 A7 1.62496 -0.00434 0.00000 0.01395 0.01389 1.63884 A8 1.80572 -0.00388 0.00000 0.02033 0.02042 1.82614 A9 1.99439 0.00048 0.00000 -0.01189 -0.01227 1.98212 A10 1.59143 0.00130 0.00000 -0.00046 -0.00031 1.59112 A11 2.25357 -0.00191 0.00000 0.02706 0.02714 2.28071 A12 1.80931 -0.00506 0.00000 -0.01610 -0.01611 1.79320 A13 1.99665 -0.00105 0.00000 0.01184 0.01165 2.00830 A14 1.98558 0.00391 0.00000 0.00680 0.00626 1.99184 A15 1.62845 -0.00496 0.00000 -0.00929 -0.00932 1.61913 A16 1.80272 -0.00441 0.00000 -0.01901 -0.01891 1.78381 A17 2.00493 0.00054 0.00000 0.01306 0.01281 2.01774 A18 1.55770 0.00239 0.00000 0.00272 0.00265 1.56034 A19 2.23659 -0.00238 0.00000 -0.03044 -0.03023 2.20636 A20 2.03219 0.00045 0.00000 -0.00080 -0.00063 2.03156 A21 2.16149 -0.00052 0.00000 0.00052 0.00042 2.16191 A22 2.08914 0.00007 0.00000 0.00011 0.00001 2.08915 A23 1.90118 0.00201 0.00000 0.02294 0.02289 1.92407 A24 1.87917 -0.00456 0.00000 0.01390 0.01379 1.89296 A25 2.31820 0.00344 0.00000 0.03023 0.03026 2.34846 A26 1.85345 -0.00145 0.00000 -0.00340 -0.00377 1.84967 A27 2.06569 -0.00142 0.00000 -0.01885 -0.01916 2.04654 A28 1.70539 -0.00349 0.00000 0.00495 0.00467 1.71005 A29 1.48315 0.00229 0.00000 0.00555 0.00575 1.48890 A30 2.00954 0.00125 0.00000 -0.01658 -0.01697 1.99257 A31 1.81411 0.00405 0.00000 -0.02783 -0.02790 1.78621 A32 1.92827 -0.00570 0.00000 0.01971 0.01970 1.94797 A33 2.23387 0.00508 0.00000 -0.04048 -0.04029 2.19358 A34 1.85117 -0.00212 0.00000 0.00539 0.00565 1.85682 A35 2.08882 -0.00080 0.00000 0.01337 0.01294 2.10176 A36 1.75711 -0.00440 0.00000 0.02382 0.02380 1.78090 A37 1.49643 0.00146 0.00000 -0.00549 -0.00560 1.49083 A38 2.00991 0.00128 0.00000 0.00148 0.00131 2.01122 A39 1.91831 0.00024 0.00000 0.00335 0.00327 1.92159 A40 1.88047 -0.00015 0.00000 -0.00287 -0.00293 1.87754 A41 1.95209 0.00032 0.00000 -0.00085 -0.00061 1.95147 A42 1.87706 -0.00019 0.00000 0.00042 0.00047 1.87753 A43 1.93429 0.00009 0.00000 0.00055 0.00051 1.93480 A44 1.89916 -0.00036 0.00000 -0.00071 -0.00083 1.89834 A45 1.95685 0.00032 0.00000 0.00126 0.00145 1.95830 A46 1.91073 0.00012 0.00000 -0.00077 -0.00083 1.90990 A47 1.88523 -0.00005 0.00000 -0.00084 -0.00090 1.88433 A48 1.93349 0.00019 0.00000 0.00153 0.00150 1.93499 A49 1.89664 -0.00039 0.00000 -0.00294 -0.00302 1.89361 A50 1.87856 -0.00024 0.00000 0.00171 0.00174 1.88030 A51 1.91616 0.00331 0.00000 -0.00287 -0.00296 1.91319 A52 2.32368 0.00326 0.00000 -0.01030 -0.01025 2.31343 A53 2.04333 -0.00658 0.00000 0.01316 0.01321 2.05653 A54 1.90682 0.00168 0.00000 -0.00159 -0.00141 1.90540 A55 2.32243 0.00630 0.00000 -0.00544 -0.00555 2.31688 A56 2.05394 -0.00798 0.00000 0.00703 0.00692 2.06086 A57 1.89627 -0.00137 0.00000 0.00282 0.00275 1.89902 D1 -1.10365 0.00042 0.00000 -0.02640 -0.02644 -1.13009 D2 -3.13816 -0.00106 0.00000 -0.03577 -0.03569 3.10933 D3 0.83825 -0.00480 0.00000 0.00552 0.00543 0.84368 D4 -1.52127 -0.00159 0.00000 -0.03131 -0.03135 -1.55262 D5 2.07159 0.00030 0.00000 -0.01238 -0.01239 2.05919 D6 0.03707 -0.00118 0.00000 -0.02176 -0.02165 0.01542 D7 -2.26969 -0.00491 0.00000 0.01954 0.01947 -2.25022 D8 1.65397 -0.00170 0.00000 -0.01730 -0.01731 1.63666 D9 -0.00435 -0.00018 0.00000 -0.00523 -0.00520 -0.00955 D10 -3.11641 -0.00025 0.00000 0.00168 0.00176 -3.11465 D11 3.10208 -0.00005 0.00000 -0.01992 -0.01993 3.08215 D12 -0.00998 -0.00012 0.00000 -0.01301 -0.01297 -0.02295 D13 0.98559 0.00048 0.00000 0.00256 0.00263 0.98822 D14 2.98838 -0.00259 0.00000 0.01753 0.01777 3.00616 D15 -1.07576 -0.00050 0.00000 -0.00411 -0.00429 -1.08005 D16 0.92704 -0.00357 0.00000 0.01086 0.01086 0.93789 D17 -0.80632 0.00443 0.00000 -0.01279 -0.01269 -0.81901 D18 -2.95945 0.00387 0.00000 -0.01507 -0.01502 -2.97447 D19 1.28293 0.00411 0.00000 -0.01621 -0.01614 1.26679 D20 1.13684 -0.00099 0.00000 0.02029 0.02029 1.15712 D21 -1.01629 -0.00154 0.00000 0.01801 0.01795 -0.99833 D22 -3.05710 -0.00130 0.00000 0.01686 0.01683 -3.04026 D23 -3.10636 0.00121 0.00000 0.03054 0.03047 -3.07589 D24 1.02370 0.00066 0.00000 0.02826 0.02813 1.05184 D25 -1.01711 0.00090 0.00000 0.02712 0.02701 -0.99009 D26 1.19903 0.00030 0.00000 0.02131 0.02148 1.22050 D27 -0.95410 -0.00026 0.00000 0.01903 0.01914 -0.93496 D28 -2.99491 -0.00001 0.00000 0.01788 0.01802 -2.97688 D29 1.11329 -0.00117 0.00000 -0.02463 -0.02462 1.08866 D30 -2.05655 -0.00111 0.00000 -0.03123 -0.03127 -2.08781 D31 3.09908 0.00128 0.00000 -0.03610 -0.03609 3.06300 D32 -0.07075 0.00134 0.00000 -0.04269 -0.04273 -0.11348 D33 -0.83171 0.00519 0.00000 0.00392 0.00398 -0.82773 D34 2.28164 0.00525 0.00000 -0.00268 -0.00266 2.27898 D35 1.51651 0.00097 0.00000 -0.03561 -0.03538 1.48113 D36 -1.65332 0.00103 0.00000 -0.04221 -0.04203 -1.69534 D37 -0.99130 -0.00045 0.00000 0.00360 0.00356 -0.98774 D38 -2.97042 0.00237 0.00000 0.00320 0.00329 -2.96713 D39 1.08423 0.00003 0.00000 -0.00314 -0.00320 1.08102 D40 -0.89490 0.00284 0.00000 -0.00355 -0.00348 -0.89837 D41 2.94464 -0.00444 0.00000 -0.00860 -0.00857 2.93608 D42 -1.29809 -0.00461 0.00000 -0.00791 -0.00791 -1.30599 D43 0.78834 -0.00496 0.00000 -0.01113 -0.01116 0.77718 D44 0.99565 0.00233 0.00000 0.01818 0.01831 1.01396 D45 3.03611 0.00215 0.00000 0.01887 0.01897 3.05508 D46 -1.16065 0.00181 0.00000 0.01565 0.01572 -1.14493 D47 -0.98999 -0.00124 0.00000 0.03103 0.03116 -0.95883 D48 1.05046 -0.00141 0.00000 0.03172 0.03182 1.08229 D49 3.13689 -0.00176 0.00000 0.02850 0.02857 -3.11773 D50 0.93388 0.00101 0.00000 0.02440 0.02410 0.95798 D51 2.97434 0.00083 0.00000 0.02509 0.02476 2.99910 D52 -1.22242 0.00049 0.00000 0.02187 0.02151 -1.20091 D53 0.00032 0.00018 0.00000 0.00094 0.00100 0.00132 D54 -0.02537 -0.00040 0.00000 0.00235 0.00235 -0.02302 D55 2.03415 -0.00530 0.00000 0.01293 0.01295 2.04710 D56 -1.93951 -0.00633 0.00000 0.03282 0.03298 -1.90653 D57 0.02931 0.00079 0.00000 0.00354 0.00371 0.03302 D58 0.00362 0.00020 0.00000 0.00494 0.00506 0.00868 D59 2.06314 -0.00469 0.00000 0.01553 0.01566 2.07880 D60 -1.91052 -0.00573 0.00000 0.03542 0.03569 -1.87483 D61 -2.01910 0.00527 0.00000 -0.02464 -0.02455 -2.04366 D62 -2.04479 0.00468 0.00000 -0.02324 -0.02321 -2.06800 D63 0.01473 -0.00021 0.00000 -0.01265 -0.01260 0.00212 D64 2.32426 -0.00125 0.00000 0.00724 0.00742 2.33168 D65 1.97326 0.00612 0.00000 0.01849 0.01836 1.99162 D66 1.94757 0.00553 0.00000 0.01990 0.01970 1.96727 D67 -2.27610 0.00064 0.00000 0.03048 0.03031 -2.24579 D68 0.03343 -0.00040 0.00000 0.05037 0.05034 0.08377 D69 -2.06922 0.00155 0.00000 -0.01879 -0.01880 -2.08802 D70 1.07320 0.00119 0.00000 -0.01028 -0.01032 1.06288 D71 -0.03496 0.00094 0.00000 0.01274 0.01267 -0.02229 D72 3.10745 0.00057 0.00000 0.02125 0.02115 3.12861 D73 -2.45930 -0.00024 0.00000 -0.02384 -0.02381 -2.48311 D74 0.68312 -0.00060 0.00000 -0.01533 -0.01533 0.66779 D75 2.28713 -0.00131 0.00000 -0.03033 -0.03020 2.25694 D76 -0.85364 -0.00168 0.00000 -0.02182 -0.02172 -0.87535 D77 1.96570 0.00031 0.00000 -0.01176 -0.01181 1.95389 D78 -1.18398 -0.00005 0.00000 -0.01172 -0.01182 -1.19580 D79 0.01030 -0.00067 0.00000 0.00870 0.00865 0.01895 D80 -3.13937 -0.00103 0.00000 0.00875 0.00864 -3.13073 D81 2.36509 0.00153 0.00000 -0.02186 -0.02158 2.34351 D82 -0.78458 0.00116 0.00000 -0.02181 -0.02159 -0.80617 D83 -2.34229 0.00134 0.00000 -0.01652 -0.01638 -2.35867 D84 0.79122 0.00098 0.00000 -0.01647 -0.01639 0.77483 D85 0.01417 0.00022 0.00000 0.01870 0.01870 0.03287 D86 2.15445 0.00074 0.00000 0.01971 0.01975 2.17420 D87 -2.06840 0.00033 0.00000 0.02090 0.02090 -2.04750 D88 -2.13310 -0.00040 0.00000 0.01458 0.01453 -2.11857 D89 0.00718 0.00013 0.00000 0.01559 0.01558 0.02277 D90 2.06752 -0.00028 0.00000 0.01678 0.01674 2.08426 D91 2.08956 0.00000 0.00000 0.01418 0.01417 2.10373 D92 -2.05334 0.00053 0.00000 0.01519 0.01522 -2.03813 D93 0.00699 0.00011 0.00000 0.01637 0.01637 0.02336 D94 -0.03258 0.00126 0.00000 -0.00089 -0.00082 -0.03340 D95 3.11563 0.00152 0.00000 -0.00082 -0.00070 3.11493 D96 0.04202 -0.00141 0.00000 -0.00734 -0.00734 0.03468 D97 -3.10025 -0.00111 0.00000 -0.01436 -0.01441 -3.11466 Item Value Threshold Converged? Maximum Force 0.043297 0.000450 NO RMS Force 0.005946 0.000300 NO Maximum Displacement 0.125769 0.001800 NO RMS Displacement 0.024472 0.001200 NO Predicted change in Energy= 5.108425D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862460 -0.663559 1.360674 2 6 0 1.025445 -1.282197 0.048985 3 6 0 1.156102 1.366801 0.146246 4 6 0 0.923555 0.690610 1.405582 5 6 0 -0.569185 -0.662623 -1.016020 6 6 0 -0.622330 0.806242 -1.044312 7 1 0 1.124110 2.480019 0.194957 8 1 0 0.996448 -2.404904 0.094447 9 6 0 2.273891 0.786553 -0.662329 10 1 0 2.259498 1.210704 -1.699261 11 1 0 3.240187 1.100598 -0.180393 12 6 0 2.215736 -0.740292 -0.698125 13 1 0 2.194792 -1.114279 -1.754244 14 1 0 3.143856 -1.143798 -0.210608 15 1 0 0.745587 -1.298409 2.247808 16 1 0 0.841020 1.276179 2.329980 17 6 0 -0.474496 1.205094 -2.473382 18 6 0 -0.387143 -1.096027 -2.437947 19 8 0 -0.363839 0.052748 -3.277269 20 1 0 -1.403168 1.348360 -0.482668 21 1 0 -1.386523 -1.191067 -0.480637 22 8 0 -0.442247 2.320070 -3.042321 23 8 0 -0.273682 -2.180085 -2.955658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459385 0.000000 3 C 2.383993 2.654002 0.000000 4 C 1.356290 2.396394 1.448185 0.000000 5 C 2.774578 2.015181 2.906207 3.150185 0.000000 6 C 3.185730 2.876116 2.212346 2.899157 1.470098 7 H 3.362951 3.766339 1.114741 2.169751 3.769603 8 H 2.157213 1.124001 3.775439 3.362528 2.592274 9 C 2.861381 2.518792 1.496641 2.471613 3.210652 10 H 3.850685 3.285393 2.155863 3.419838 3.460869 11 H 3.337772 3.261198 2.126257 2.837286 4.280016 12 C 2.464933 1.506196 2.505121 2.853558 2.804082 13 H 3.417744 2.155738 3.293402 3.854629 2.896296 14 H 2.811463 2.138740 3.222052 3.302554 3.829738 15 H 1.097133 2.216620 3.418835 2.167306 3.575671 16 H 2.168547 3.432527 2.208208 1.097367 4.116230 17 C 4.469821 3.846918 3.089895 4.155190 2.370914 18 C 4.022196 2.866164 3.889111 4.436520 1.497616 19 O 4.850507 3.843977 3.969561 4.898300 2.380582 20 H 3.546660 3.619482 2.635476 3.067860 2.241438 21 H 2.954084 2.471112 3.660684 3.526327 1.110824 22 O 5.476374 4.968564 3.691938 4.929949 3.608111 23 O 4.713957 3.394380 4.924073 5.356742 2.480365 6 7 8 9 10 6 C 0.000000 7 H 2.717971 0.000000 8 H 3.772092 4.887624 0.000000 9 C 2.921368 2.219180 3.519939 0.000000 10 H 2.982864 2.547219 4.229102 1.120419 0.000000 11 H 3.968884 2.553717 4.171145 1.124551 1.811307 12 C 3.250574 3.515628 2.210377 1.528372 2.193302 13 H 3.482611 4.226667 2.553312 2.193558 2.326533 14 H 4.322254 4.168441 2.508946 2.164982 2.922645 15 H 4.139905 4.316711 2.433974 3.892516 4.915987 16 H 3.707840 2.467325 4.309541 3.353620 4.272136 17 C 1.491033 3.361697 4.667923 3.317939 2.841482 18 C 2.369844 4.690860 3.168675 3.711877 3.587670 19 O 2.370795 4.490210 4.388497 3.786027 3.273052 20 H 1.104103 2.850782 4.492016 3.724066 3.861887 21 H 2.211552 4.498507 2.735447 4.164447 4.532882 22 O 2.513195 3.599865 5.851029 3.923448 3.214644 23 O 3.562717 5.796272 3.311633 4.533258 4.415086 11 12 13 14 15 11 H 0.000000 12 C 2.169429 0.000000 13 H 2.911278 1.120577 0.000000 14 H 2.246665 1.123341 1.812293 0.000000 15 H 4.227815 3.339364 4.260343 3.437937 0.000000 16 H 3.476895 3.889141 4.922182 4.196895 2.577667 17 C 4.366646 3.764760 3.608566 4.871336 5.481402 18 C 4.804086 3.150954 2.670987 4.175078 4.824970 19 O 4.865967 3.732976 3.198148 4.810411 5.795078 20 H 4.659775 4.183940 4.541675 5.192330 4.367842 21 H 5.171877 3.636862 3.801814 4.538665 3.464365 22 O 4.820589 4.682516 4.517507 5.733857 6.518421 23 O 5.550879 3.656045 2.944945 4.504304 5.375158 16 17 18 19 20 16 H 0.000000 17 C 4.980755 0.000000 18 C 5.465242 2.303051 0.000000 19 O 5.864274 1.409391 1.422916 0.000000 20 H 3.598969 2.201340 3.290965 3.250940 0.000000 21 H 4.353023 3.247216 2.199740 3.227090 2.539482 22 O 5.621219 1.252160 3.469586 2.280811 2.901623 23 O 6.412978 3.425253 1.206682 2.257677 4.454362 21 22 23 21 H 0.000000 22 O 4.447692 0.000000 23 O 2.888305 4.504145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.432794 0.608740 -0.775659 2 6 0 1.361925 1.280515 -0.046439 3 6 0 1.416247 -1.369827 0.081852 4 6 0 2.453687 -0.745938 -0.712957 5 6 0 -0.333645 0.699608 -0.967603 6 6 0 -0.433903 -0.767064 -0.970810 7 1 0 1.406433 -2.484198 0.054851 8 1 0 1.428021 2.400363 -0.116806 9 6 0 1.226758 -0.753806 1.432609 10 1 0 0.283280 -1.135644 1.900997 11 1 0 2.084996 -1.084091 2.079875 12 6 0 1.221290 0.773047 1.364704 13 1 0 0.285402 1.189444 1.819039 14 1 0 2.091938 1.159373 1.960204 15 1 0 3.190504 1.206763 -1.297144 16 1 0 3.217926 -1.368730 -1.194915 17 6 0 -1.651313 -1.107231 -0.180003 18 6 0 -1.500285 1.190828 -0.167287 19 8 0 -2.275924 0.077075 0.260066 20 1 0 -0.309110 -1.333929 -1.910030 21 1 0 -0.211769 1.203370 -1.950101 22 8 0 -2.181231 -2.198138 0.131470 23 8 0 -1.871463 2.295318 0.146413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2364431 0.7799922 0.6058054 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 461.6466862777 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=899367. SCF Done: E(RAM1) = -0.323330889075E-01 A.U. after 13 cycles Convg = 0.9323D-08 -V/T = 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001572723 -0.000211779 -0.008070446 2 6 -0.026017459 0.002644110 -0.013668167 3 6 -0.025591497 0.003493399 -0.014319269 4 6 -0.003005059 0.000025396 -0.008785577 5 6 0.029452178 -0.011487889 0.030849083 6 6 0.035495361 0.006154013 0.025768247 7 1 -0.006446194 -0.007800112 -0.007863010 8 1 -0.007823366 0.011481503 -0.009576141 9 6 -0.008257526 -0.004403521 -0.002960127 10 1 -0.000284271 -0.000654628 -0.000536880 11 1 0.000366287 0.001384691 -0.001139974 12 6 -0.006643956 0.003532366 -0.002699467 13 1 0.000058928 0.000934614 -0.000599552 14 1 0.000116687 -0.001632533 -0.001092187 15 1 -0.004584269 0.000137381 -0.000420595 16 1 -0.004240971 0.000225676 -0.000429012 17 6 0.007837068 0.041583584 -0.015141208 18 6 0.001112308 0.035794738 0.016676590 19 8 0.001716571 -0.000702472 0.005563990 20 1 0.008743541 -0.001174107 0.001872956 21 1 0.007853418 0.000238202 0.000440971 22 8 -0.001166250 -0.059938605 0.023520971 23 8 0.002881192 -0.019624026 -0.017391197 ------------------------------------------------------------------- Cartesian Forces: Max 0.059938605 RMS 0.014777941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064089056 RMS 0.007243223 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 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06843 -0.02663 0.00034 0.00173 0.00202 Eigenvalues --- 0.00345 0.00648 0.00834 0.00885 0.01124 Eigenvalues --- 0.01187 0.01321 0.01592 0.01798 0.01831 Eigenvalues --- 0.02077 0.02319 0.02350 0.02661 0.03196 Eigenvalues --- 0.03234 0.03646 0.03803 0.05086 0.05390 Eigenvalues --- 0.05764 0.05847 0.06502 0.06674 0.06777 Eigenvalues --- 0.07240 0.07361 0.08356 0.09222 0.10066 Eigenvalues --- 0.10338 0.10953 0.11272 0.15424 0.15652 Eigenvalues --- 0.22105 0.22826 0.25019 0.25950 0.26718 Eigenvalues --- 0.27326 0.27954 0.28028 0.31225 0.32269 Eigenvalues --- 0.32364 0.33026 0.33463 0.34007 0.36092 Eigenvalues --- 0.36640 0.38055 0.38175 0.43523 0.48595 Eigenvalues --- 0.68843 0.73451 1.15469 Eigenvectors required to have negative eigenvalues: R9 D34 D7 D64 R18 1 0.28342 0.22491 -0.19902 0.19540 0.19354 D42 D33 D43 D41 D3 1 -0.18578 0.18271 -0.18162 -0.16040 -0.15800 RFO step: Lambda0=2.817374996D-03 Lambda=-7.83670822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.292 Iteration 1 RMS(Cart)= 0.03354223 RMS(Int)= 0.00023504 Iteration 2 RMS(Cart)= 0.00019184 RMS(Int)= 0.00012114 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75784 -0.00572 0.00000 0.00583 0.00573 2.76357 R2 2.56302 0.00300 0.00000 -0.00396 -0.00417 2.55885 R3 2.07328 0.00007 0.00000 0.00015 0.00015 2.07343 R4 3.80814 -0.02844 0.00000 -0.16040 -0.16039 3.64775 R5 2.12405 0.00084 0.00000 0.00741 0.00716 2.13121 R6 2.84630 -0.00208 0.00000 -0.00013 -0.00026 2.84604 R7 4.66972 -0.01634 0.00000 -0.08989 -0.08987 4.57986 R8 2.73667 -0.00554 0.00000 0.00581 0.00572 2.74240 R9 4.18073 -0.02836 0.00000 -0.14548 -0.14540 4.03533 R10 2.10656 0.00103 0.00000 0.00445 0.00425 2.11081 R11 2.82824 -0.00219 0.00000 -0.00134 -0.00145 2.82679 R12 4.98033 -0.01817 0.00000 -0.08997 -0.08992 4.89041 R13 2.07372 0.00008 0.00000 0.00021 0.00021 2.07393 R14 2.77808 -0.01001 0.00000 0.00550 0.00599 2.78407 R15 4.89869 -0.01937 0.00000 -0.11120 -0.11102 4.78767 R16 2.83008 -0.00310 0.00000 -0.00081 -0.00081 2.82927 R17 2.09915 0.00365 0.00000 0.01182 0.01181 2.11096 R18 5.13622 -0.01663 0.00000 -0.09067 -0.09055 5.04567 R19 2.81764 -0.00982 0.00000 -0.00276 -0.00277 2.81488 R20 2.08645 0.00444 0.00000 0.01100 0.01095 2.09741 R21 2.11728 0.00025 0.00000 0.00060 0.00060 2.11788 R22 2.12509 0.00021 0.00000 0.00025 0.00025 2.12534 R23 2.88820 -0.00024 0.00000 -0.00107 -0.00138 2.88682 R24 2.11758 0.00025 0.00000 0.00069 0.00069 2.11828 R25 2.12281 0.00021 0.00000 0.00015 0.00015 2.12296 R26 2.66336 -0.01215 0.00000 -0.01101 -0.01100 2.65236 R27 2.36624 -0.06409 0.00000 -0.01645 -0.01645 2.34979 R28 2.68892 -0.01431 0.00000 -0.02422 -0.02420 2.66472 R29 2.28030 0.02536 0.00000 0.01351 0.01351 2.29381 A1 2.03529 0.00032 0.00000 0.00059 0.00046 2.03575 A2 2.08675 0.00004 0.00000 -0.00018 -0.00012 2.08663 A3 2.16008 -0.00034 0.00000 -0.00035 -0.00029 2.15979 A4 1.82999 -0.00445 0.00000 -0.00754 -0.00770 1.82229 A5 1.96512 -0.00063 0.00000 -0.00607 -0.00608 1.95904 A6 1.96229 0.00399 0.00000 0.00330 0.00344 1.96573 A7 1.63884 -0.00446 0.00000 -0.00890 -0.00887 1.62998 A8 1.82614 -0.00401 0.00000 -0.00669 -0.00671 1.81944 A9 1.98212 0.00060 0.00000 -0.00153 -0.00167 1.98045 A10 1.59112 0.00122 0.00000 0.00900 0.00900 1.60012 A11 2.28071 -0.00195 0.00000 0.00276 0.00271 2.28342 A12 1.79320 -0.00542 0.00000 -0.01313 -0.01331 1.77989 A13 2.00830 -0.00115 0.00000 -0.00492 -0.00492 2.00338 A14 1.99184 0.00412 0.00000 0.00429 0.00440 1.99623 A15 1.61913 -0.00541 0.00000 -0.01355 -0.01354 1.60558 A16 1.78381 -0.00473 0.00000 -0.01176 -0.01180 1.77201 A17 2.01774 0.00056 0.00000 0.00084 0.00072 2.01846 A18 1.56034 0.00249 0.00000 0.01475 0.01472 1.57506 A19 2.20636 -0.00249 0.00000 -0.00300 -0.00301 2.20335 A20 2.03156 0.00044 0.00000 0.00165 0.00153 2.03309 A21 2.16191 -0.00040 0.00000 -0.00101 -0.00095 2.16096 A22 2.08915 -0.00003 0.00000 -0.00058 -0.00052 2.08863 A23 1.92407 0.00219 0.00000 0.00755 0.00777 1.93184 A24 1.89296 -0.00482 0.00000 -0.01810 -0.01825 1.87471 A25 2.34846 0.00357 0.00000 0.01653 0.01678 2.36524 A26 1.84967 -0.00175 0.00000 -0.00470 -0.00478 1.84489 A27 2.04654 -0.00133 0.00000 -0.01223 -0.01244 2.03410 A28 1.71005 -0.00348 0.00000 -0.01586 -0.01581 1.69424 A29 1.48890 0.00218 0.00000 0.01831 0.01811 1.50701 A30 1.99257 0.00149 0.00000 0.00013 0.00015 1.99272 A31 1.78621 0.00444 0.00000 0.01478 0.01510 1.80131 A32 1.94797 -0.00597 0.00000 -0.02360 -0.02373 1.92424 A33 2.19358 0.00543 0.00000 0.02048 0.02070 2.21428 A34 1.85682 -0.00284 0.00000 -0.00481 -0.00487 1.85195 A35 2.10176 -0.00048 0.00000 -0.00844 -0.00863 2.09313 A36 1.78090 -0.00448 0.00000 -0.02066 -0.02060 1.76031 A37 1.49083 0.00125 0.00000 0.01403 0.01386 1.50468 A38 2.01122 0.00183 0.00000 0.00152 0.00158 2.01280 A39 1.92159 0.00022 0.00000 -0.00053 -0.00050 1.92109 A40 1.87754 -0.00025 0.00000 0.00109 0.00111 1.87865 A41 1.95147 0.00035 0.00000 0.00161 0.00153 1.95301 A42 1.87753 -0.00022 0.00000 -0.00077 -0.00078 1.87674 A43 1.93480 0.00010 0.00000 -0.00137 -0.00140 1.93340 A44 1.89834 -0.00023 0.00000 -0.00004 0.00004 1.89837 A45 1.95830 0.00028 0.00000 0.00153 0.00143 1.95973 A46 1.90990 0.00006 0.00000 -0.00115 -0.00111 1.90880 A47 1.88433 -0.00003 0.00000 0.00161 0.00164 1.88597 A48 1.93499 0.00018 0.00000 -0.00069 -0.00072 1.93427 A49 1.89361 -0.00027 0.00000 -0.00030 -0.00022 1.89340 A50 1.88030 -0.00026 0.00000 -0.00103 -0.00105 1.87925 A51 1.91319 0.00535 0.00000 0.00121 0.00123 1.91442 A52 2.31343 0.00479 0.00000 0.00314 0.00313 2.31656 A53 2.05653 -0.01015 0.00000 -0.00436 -0.00437 2.05216 A54 1.90540 0.00219 0.00000 0.00382 0.00385 1.90925 A55 2.31688 0.00718 0.00000 0.00547 0.00546 2.32234 A56 2.06086 -0.00937 0.00000 -0.00929 -0.00930 2.05156 A57 1.89902 -0.00290 0.00000 0.00475 0.00483 1.90385 D1 -1.13009 0.00049 0.00000 0.00414 0.00425 -1.12583 D2 3.10933 -0.00105 0.00000 -0.01103 -0.01103 3.09830 D3 0.84368 -0.00488 0.00000 -0.00645 -0.00637 0.83731 D4 -1.55262 -0.00166 0.00000 -0.00553 -0.00548 -1.55810 D5 2.05919 0.00018 0.00000 0.00286 0.00293 2.06212 D6 0.01542 -0.00137 0.00000 -0.01231 -0.01235 0.00307 D7 -2.25022 -0.00519 0.00000 -0.00773 -0.00769 -2.25791 D8 1.63666 -0.00197 0.00000 -0.00681 -0.00681 1.62986 D9 -0.00955 -0.00024 0.00000 -0.00103 -0.00102 -0.01056 D10 -3.11465 -0.00047 0.00000 -0.00295 -0.00298 -3.11763 D11 3.08215 0.00010 0.00000 0.00031 0.00038 3.08252 D12 -0.02295 -0.00013 0.00000 -0.00160 -0.00159 -0.02454 D13 0.98822 0.00040 0.00000 -0.00049 -0.00036 0.98786 D14 3.00616 -0.00324 0.00000 -0.01228 -0.01224 2.99392 D15 -1.08005 -0.00035 0.00000 0.00210 0.00206 -1.07799 D16 0.93789 -0.00399 0.00000 -0.00970 -0.00982 0.92807 D17 -0.81901 0.00448 0.00000 0.00505 0.00495 -0.81406 D18 -2.97447 0.00400 0.00000 0.00570 0.00568 -2.96879 D19 1.26679 0.00429 0.00000 0.00665 0.00662 1.27340 D20 1.15712 -0.00117 0.00000 -0.00606 -0.00628 1.15084 D21 -0.99833 -0.00164 0.00000 -0.00540 -0.00555 -1.00389 D22 -3.04026 -0.00135 0.00000 -0.00445 -0.00462 -3.04488 D23 -3.07589 0.00123 0.00000 0.01198 0.01190 -3.06399 D24 1.05184 0.00075 0.00000 0.01264 0.01263 1.06447 D25 -0.99009 0.00105 0.00000 0.01359 0.01357 -0.97653 D26 1.22050 0.00030 0.00000 -0.00280 -0.00274 1.21776 D27 -0.93496 -0.00018 0.00000 -0.00215 -0.00201 -0.93696 D28 -2.97688 0.00012 0.00000 -0.00120 -0.00107 -2.97796 D29 1.08866 -0.00138 0.00000 -0.01051 -0.01066 1.07800 D30 -2.08781 -0.00117 0.00000 -0.00869 -0.00880 -2.09661 D31 3.06300 0.00112 0.00000 0.00816 0.00816 3.07116 D32 -0.11348 0.00134 0.00000 0.00998 0.01003 -0.10345 D33 -0.82773 0.00550 0.00000 0.00881 0.00873 -0.81900 D34 2.27898 0.00572 0.00000 0.01063 0.01060 2.28958 D35 1.48113 0.00097 0.00000 -0.00154 -0.00154 1.47959 D36 -1.69534 0.00118 0.00000 0.00028 0.00033 -1.69502 D37 -0.98774 -0.00057 0.00000 0.00222 0.00201 -0.98572 D38 -2.96713 0.00281 0.00000 0.00965 0.00959 -2.95755 D39 1.08102 0.00015 0.00000 -0.00236 -0.00226 1.07876 D40 -0.89837 0.00352 0.00000 0.00508 0.00531 -0.89306 D41 2.93608 -0.00474 0.00000 -0.00993 -0.00992 2.92616 D42 -1.30599 -0.00503 0.00000 -0.01051 -0.01049 -1.31648 D43 0.77718 -0.00527 0.00000 -0.00892 -0.00883 0.76835 D44 1.01396 0.00257 0.00000 0.01021 0.01039 1.02435 D45 3.05508 0.00228 0.00000 0.00962 0.00981 3.06489 D46 -1.14493 0.00205 0.00000 0.01122 0.01147 -1.13346 D47 -0.95883 -0.00108 0.00000 -0.01180 -0.01181 -0.97064 D48 1.08229 -0.00137 0.00000 -0.01239 -0.01239 1.06990 D49 -3.11773 -0.00161 0.00000 -0.01080 -0.01073 -3.12845 D50 0.95798 0.00118 0.00000 0.00828 0.00814 0.96612 D51 2.99910 0.00088 0.00000 0.00770 0.00756 3.00666 D52 -1.20091 0.00065 0.00000 0.00929 0.00922 -1.19169 D53 0.00132 0.00015 0.00000 -0.00005 -0.00006 0.00126 D54 -0.02302 -0.00043 0.00000 -0.00238 -0.00241 -0.02544 D55 2.04710 -0.00567 0.00000 -0.02174 -0.02184 2.02526 D56 -1.90653 -0.00646 0.00000 -0.03279 -0.03285 -1.93938 D57 0.03302 0.00083 0.00000 0.00230 0.00235 0.03537 D58 0.00868 0.00025 0.00000 -0.00002 -0.00001 0.00867 D59 2.07880 -0.00499 0.00000 -0.01938 -0.01943 2.05936 D60 -1.87483 -0.00578 0.00000 -0.03044 -0.03044 -1.90527 D61 -2.04366 0.00570 0.00000 0.02012 0.02024 -2.02341 D62 -2.06800 0.00513 0.00000 0.01780 0.01788 -2.05011 D63 0.00212 -0.00011 0.00000 -0.00157 -0.00154 0.00058 D64 2.33168 -0.00090 0.00000 -0.01262 -0.01255 2.31913 D65 1.99162 0.00626 0.00000 0.03369 0.03372 2.02533 D66 1.96727 0.00568 0.00000 0.03136 0.03136 1.99863 D67 -2.24579 0.00044 0.00000 0.01200 0.01193 -2.23386 D68 0.08377 -0.00035 0.00000 0.00095 0.00093 0.08469 D69 -2.08802 0.00163 0.00000 0.00835 0.00813 -2.07989 D70 1.06288 0.00122 0.00000 0.00758 0.00743 1.07031 D71 -0.02229 0.00082 0.00000 0.00552 0.00562 -0.01668 D72 3.12861 0.00041 0.00000 0.00475 0.00492 3.13353 D73 -2.48311 -0.00024 0.00000 -0.00147 -0.00177 -2.48488 D74 0.66779 -0.00064 0.00000 -0.00224 -0.00246 0.66533 D75 2.25694 -0.00128 0.00000 -0.01463 -0.01471 2.24223 D76 -0.87535 -0.00169 0.00000 -0.01540 -0.01541 -0.89076 D77 1.95389 0.00026 0.00000 0.00069 0.00100 1.95489 D78 -1.19580 -0.00009 0.00000 -0.00079 -0.00057 -1.19637 D79 0.01895 -0.00064 0.00000 -0.00306 -0.00316 0.01579 D80 -3.13073 -0.00100 0.00000 -0.00455 -0.00473 -3.13547 D81 2.34351 0.00149 0.00000 0.00606 0.00635 2.34986 D82 -0.80617 0.00113 0.00000 0.00457 0.00477 -0.80140 D83 -2.35867 0.00117 0.00000 0.01242 0.01249 -2.34618 D84 0.77483 0.00082 0.00000 0.01093 0.01092 0.78575 D85 0.03287 0.00034 0.00000 0.00207 0.00206 0.03493 D86 2.17420 0.00076 0.00000 0.00117 0.00112 2.17532 D87 -2.04750 0.00039 0.00000 -0.00067 -0.00070 -2.04820 D88 -2.11857 -0.00026 0.00000 0.00259 0.00263 -2.11594 D89 0.02277 0.00016 0.00000 0.00170 0.00169 0.02446 D90 2.08426 -0.00022 0.00000 -0.00015 -0.00014 2.08412 D91 2.10373 0.00010 0.00000 0.00436 0.00439 2.10812 D92 -2.03813 0.00051 0.00000 0.00347 0.00345 -2.03467 D93 0.02336 0.00014 0.00000 0.00162 0.00162 0.02499 D94 -0.03340 0.00118 0.00000 0.00645 0.00664 -0.02676 D95 3.11493 0.00141 0.00000 0.00765 0.00791 3.12284 D96 0.03468 -0.00132 0.00000 -0.00741 -0.00760 0.02708 D97 -3.11466 -0.00090 0.00000 -0.00669 -0.00695 -3.12161 Item Value Threshold Converged? Maximum Force 0.064089 0.000450 NO RMS Force 0.007243 0.000300 NO Maximum Displacement 0.134092 0.001800 NO RMS Displacement 0.033573 0.001200 NO Predicted change in Energy=-2.177112D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839129 -0.659951 1.344173 2 6 0 0.996468 -1.279575 0.028887 3 6 0 1.133844 1.372086 0.129104 4 6 0 0.902840 0.691856 1.390034 5 6 0 -0.534130 -0.668589 -0.976124 6 6 0 -0.585370 0.803546 -1.002714 7 1 0 1.110888 2.487309 0.187600 8 1 0 0.975877 -2.405909 0.082341 9 6 0 2.239239 0.789438 -0.693247 10 1 0 2.211564 1.213309 -1.730365 11 1 0 3.213125 1.101907 -0.225467 12 6 0 2.178765 -0.736570 -0.729754 13 1 0 2.145177 -1.108909 -1.786517 14 1 0 3.112965 -1.141492 -0.255010 15 1 0 0.722982 -1.295129 2.231267 16 1 0 0.821933 1.276038 2.315584 17 6 0 -0.416753 1.197266 -2.429378 18 6 0 -0.334909 -1.092898 -2.398038 19 8 0 -0.292880 0.048054 -3.225607 20 1 0 -1.387330 1.339710 -0.453837 21 1 0 -1.376045 -1.188136 -0.457372 22 8 0 -0.378623 2.300742 -3.001272 23 8 0 -0.218681 -2.177365 -2.930779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462418 0.000000 3 C 2.385880 2.657107 0.000000 4 C 1.354084 2.397504 1.451213 0.000000 5 C 2.696237 1.930306 2.857976 3.084542 0.000000 6 C 3.111093 2.811726 2.135403 2.820015 1.473267 7 H 3.364039 3.771962 1.116993 2.170895 3.744334 8 H 2.158539 1.127790 3.781585 3.363264 2.533525 9 C 2.865679 2.519280 1.495873 2.477003 3.146020 10 H 3.852981 3.284189 2.155067 3.423677 3.413101 11 H 3.347203 3.263391 2.126529 2.848755 4.211896 12 C 2.470155 1.506060 2.505179 2.856901 2.724908 13 H 3.421775 2.155076 3.293590 3.857024 2.833603 14 H 2.821276 2.139912 3.222194 3.309378 3.747659 15 H 1.097213 2.219350 3.420809 2.165210 3.501462 16 H 2.166100 3.433745 2.210704 1.097478 4.056578 17 C 4.389325 3.764970 2.996789 4.072428 2.367940 18 C 3.945878 2.774415 3.823589 4.366562 1.497187 19 O 4.760840 3.743895 3.878490 4.811275 2.373173 20 H 3.491217 3.574376 2.587893 3.010722 2.243657 21 H 2.903711 2.423556 3.632937 3.484335 1.117073 22 O 5.397362 4.887884 3.598502 4.849147 3.597546 23 O 4.657974 3.322986 4.877582 5.306568 2.489294 6 7 8 9 10 6 C 0.000000 7 H 2.670056 0.000000 8 H 3.730340 4.896212 0.000000 9 C 2.841546 2.220773 3.522480 0.000000 10 H 2.918941 2.552089 4.232205 1.120735 0.000000 11 H 3.888662 2.551346 4.171906 1.124682 1.811147 12 C 3.175989 3.517854 2.212042 1.527642 2.191877 13 H 3.424576 4.230802 2.557753 2.192672 2.323845 14 H 4.244987 4.168023 2.505933 2.164241 2.921350 15 H 4.071223 4.316698 2.432215 3.898363 4.919620 16 H 3.635224 2.465561 4.309038 3.361339 4.278401 17 C 1.489569 3.293399 4.607713 3.199182 2.719729 18 C 2.367734 4.646907 3.097489 3.616039 3.499843 19 O 2.365918 4.423857 4.309779 3.657065 3.140988 20 H 1.109900 2.823033 4.461154 3.675883 3.820672 21 H 2.211191 4.484387 2.702923 4.127555 4.500931 22 O 2.505708 3.524536 5.787565 3.803186 3.083307 23 O 3.568995 5.766387 3.249322 4.455315 4.340938 11 12 13 14 15 11 H 0.000000 12 C 2.168917 0.000000 13 H 2.909484 1.120944 0.000000 14 H 2.245827 1.123420 1.811958 0.000000 15 H 4.240535 3.346481 4.266135 3.452129 0.000000 16 H 3.493575 3.894312 4.926072 4.207283 2.574451 17 C 4.247627 3.655839 3.506451 4.759892 5.406721 18 C 4.703805 3.037878 2.554416 4.059897 4.752946 19 O 4.733235 3.599160 3.058376 4.673248 5.710830 20 H 4.612254 4.135710 4.500042 5.142815 4.313417 21 H 5.134058 3.593714 3.764559 4.493810 3.412643 22 O 4.694992 4.574417 4.412586 5.619797 6.443856 23 O 5.463481 3.559234 2.835270 4.396889 5.320882 16 17 18 19 20 16 H 0.000000 17 C 4.904612 0.000000 18 C 5.400776 2.291840 0.000000 19 O 5.784077 1.403571 1.410110 0.000000 20 H 3.543245 2.205691 3.287110 3.247907 0.000000 21 H 4.311907 3.240246 2.204364 3.219400 2.527874 22 O 5.546198 1.243454 3.447114 2.265454 2.903532 23 O 6.366568 3.417421 1.213832 2.246089 4.457667 21 22 23 21 H 0.000000 22 O 4.431541 0.000000 23 O 2.904446 4.481516 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404926 0.623763 -0.739114 2 6 0 1.306125 1.287722 -0.038784 3 6 0 1.382982 -1.364986 0.093310 4 6 0 2.436653 -0.728440 -0.675199 5 6 0 -0.280320 0.701906 -0.969426 6 6 0 -0.367063 -0.768794 -0.975263 7 1 0 1.394960 -2.481651 0.069051 8 1 0 1.376332 2.411518 -0.102545 9 6 0 1.138728 -0.749041 1.434424 10 1 0 0.181275 -1.138290 1.867802 11 1 0 1.974256 -1.071407 2.114777 12 6 0 1.121627 0.776970 1.365961 13 1 0 0.165849 1.184098 1.786972 14 1 0 1.965949 1.171129 1.993520 15 1 0 3.170661 1.228382 -1.241072 16 1 0 3.218731 -1.343567 -1.138264 17 6 0 -1.589155 -1.113827 -0.196636 18 6 0 -1.462312 1.174449 -0.181286 19 8 0 -2.220576 0.061944 0.237969 20 1 0 -0.235960 -1.327460 -1.925306 21 1 0 -0.164614 1.199125 -1.963025 22 8 0 -2.117887 -2.197414 0.107434 23 8 0 -1.861609 2.276694 0.133368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2457609 0.8142614 0.6265596 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 465.1066247435 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=899367. SCF Done: E(RAM1) = -0.530540808756E-01 A.U. after 13 cycles Convg = 0.9895D-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 6 -0.000154634 0.002740318 -0.003100965 2 6 -0.036033985 0.004808388 -0.020706645 3 6 -0.033121864 0.002385880 -0.020005385 4 6 -0.002131932 -0.003048347 -0.004484111 5 6 0.034289562 -0.024710977 0.037834877 6 6 0.037394635 0.016726327 0.031994749 7 1 -0.005977240 -0.008837403 -0.007772302 8 1 -0.007052585 0.012914697 -0.009300039 9 6 -0.004239141 -0.003678091 -0.001447885 10 1 -0.000467394 -0.000520391 -0.000510277 11 1 0.000495524 0.001130416 -0.001372040 12 6 -0.002341840 0.002570932 -0.001019458 13 1 0.000272643 0.000863067 -0.000575594 14 1 0.000203614 -0.001435363 -0.001242488 15 1 -0.003860365 0.000083542 -0.000528732 16 1 -0.003383386 0.000253091 -0.000492767 17 6 0.004789539 0.035671467 -0.008560664 18 6 -0.000390057 0.015335728 0.010923878 19 8 0.002444908 0.000435712 -0.003793826 20 1 0.009647528 -0.003000343 -0.000670239 21 1 0.008516562 0.001720689 -0.002111996 22 8 -0.000614751 -0.044342464 0.016717222 23 8 0.001714661 -0.008066875 -0.009775311 ------------------------------------------------------------------- Cartesian Forces: Max 0.044342464 RMS 0.014305164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.047058276 RMS 0.005936914 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 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02918 -0.00614 0.00029 0.00182 0.00282 Eigenvalues --- 0.00642 0.00806 0.00882 0.01061 0.01150 Eigenvalues --- 0.01318 0.01439 0.01591 0.01796 0.01856 Eigenvalues --- 0.02068 0.02321 0.02592 0.02759 0.03231 Eigenvalues --- 0.03345 0.03708 0.04645 0.05088 0.05379 Eigenvalues --- 0.05760 0.06084 0.06501 0.06698 0.06775 Eigenvalues --- 0.07239 0.07363 0.08343 0.09233 0.10083 Eigenvalues --- 0.10338 0.11052 0.11265 0.15622 0.15857 Eigenvalues --- 0.22173 0.22829 0.24995 0.25938 0.26705 Eigenvalues --- 0.27442 0.27947 0.28043 0.31205 0.32269 Eigenvalues --- 0.32364 0.33025 0.33535 0.33969 0.36093 Eigenvalues --- 0.36640 0.38054 0.38171 0.43529 0.48500 Eigenvalues --- 0.68816 0.78803 1.16061 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.48839 0.39386 0.29673 0.24901 0.23159 R12 D64 D67 D75 D83 1 0.20036 0.13877 -0.12206 0.11854 -0.11772 RFO step: Lambda0=3.122064437D-02 Lambda=-3.45574789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04345146 RMS(Int)= 0.00155087 Iteration 2 RMS(Cart)= 0.00169000 RMS(Int)= 0.00077231 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00077231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76357 -0.00161 0.00000 -0.01634 -0.01624 2.74733 R2 2.55885 0.00037 0.00000 0.00556 0.00623 2.56508 R3 2.07343 -0.00007 0.00000 0.00158 0.00158 2.07502 R4 3.64775 -0.02982 0.00000 0.01089 0.01092 3.65867 R5 2.13121 0.00101 0.00000 -0.01428 -0.01382 2.11740 R6 2.84604 0.00065 0.00000 -0.00031 -0.00056 2.84548 R7 4.57986 -0.01712 0.00000 -0.02368 -0.02312 4.55674 R8 2.74240 -0.00183 0.00000 -0.02716 -0.02664 2.71576 R9 4.03533 -0.02867 0.00000 0.14771 0.14706 4.18239 R10 2.11081 0.00116 0.00000 -0.00992 -0.00979 2.10102 R11 2.82679 -0.00003 0.00000 -0.00807 -0.00784 2.81895 R12 4.89041 -0.01855 0.00000 0.04643 0.04654 4.93695 R13 2.07393 -0.00003 0.00000 0.00217 0.00217 2.07610 R14 2.78407 -0.00111 0.00000 -0.00856 -0.00867 2.77540 R15 4.78767 -0.02094 0.00000 -0.07212 -0.07262 4.71505 R16 2.82927 -0.00009 0.00000 0.01144 0.01151 2.84078 R17 2.11096 0.00202 0.00000 -0.00940 -0.00974 2.10122 R18 5.04567 -0.01775 0.00000 0.08407 0.08402 5.12970 R19 2.81488 -0.00509 0.00000 -0.01490 -0.01471 2.80017 R20 2.09741 0.00214 0.00000 -0.01420 -0.01421 2.08320 R21 2.11788 0.00029 0.00000 0.00331 0.00331 2.12119 R22 2.12534 0.00017 0.00000 0.00258 0.00258 2.12792 R23 2.88682 0.00002 0.00000 -0.00711 -0.00714 2.87968 R24 2.11828 0.00025 0.00000 0.00357 0.00357 2.12185 R25 2.12296 0.00016 0.00000 0.00049 0.00049 2.12344 R26 2.65236 -0.00373 0.00000 -0.00627 -0.00662 2.64574 R27 2.34979 -0.04706 0.00000 -0.04984 -0.04984 2.29995 R28 2.66472 -0.00439 0.00000 -0.00262 -0.00304 2.66168 R29 2.29381 0.01166 0.00000 0.00249 0.00249 2.29630 A1 2.03575 0.00029 0.00000 0.01286 0.01200 2.04776 A2 2.08663 -0.00012 0.00000 -0.00023 -0.00040 2.08623 A3 2.15979 -0.00016 0.00000 -0.01043 -0.01060 2.14919 A4 1.82229 -0.00330 0.00000 -0.03828 -0.03769 1.78459 A5 1.95904 -0.00058 0.00000 0.03728 0.03608 1.99511 A6 1.96573 0.00242 0.00000 0.03261 0.03065 1.99638 A7 1.62998 -0.00324 0.00000 -0.02778 -0.02674 1.60324 A8 1.81944 -0.00226 0.00000 -0.00640 -0.00540 1.81403 A9 1.98045 -0.00010 0.00000 0.00933 0.00766 1.98811 A10 1.60012 0.00136 0.00000 -0.05216 -0.05177 1.54834 A11 2.28342 -0.00055 0.00000 -0.00663 -0.00623 2.27719 A12 1.77989 -0.00436 0.00000 -0.07517 -0.07378 1.70611 A13 2.00338 -0.00091 0.00000 0.04494 0.04160 2.04498 A14 1.99623 0.00279 0.00000 0.04683 0.04320 2.03944 A15 1.60558 -0.00430 0.00000 -0.07079 -0.07018 1.53541 A16 1.77201 -0.00306 0.00000 -0.03931 -0.03808 1.73393 A17 2.01846 0.00004 0.00000 0.01291 0.00890 2.02736 A18 1.57506 0.00252 0.00000 -0.02000 -0.01845 1.55661 A19 2.20335 -0.00127 0.00000 -0.04272 -0.04199 2.16135 A20 2.03309 0.00052 0.00000 0.01218 0.01181 2.04490 A21 2.16096 -0.00025 0.00000 -0.01181 -0.01212 2.14883 A22 2.08863 -0.00026 0.00000 0.00106 0.00075 2.08937 A23 1.93184 0.00142 0.00000 -0.00374 -0.00443 1.92742 A24 1.87471 -0.00366 0.00000 -0.04267 -0.04301 1.83170 A25 2.36524 0.00309 0.00000 0.00780 0.00690 2.37214 A26 1.84489 -0.00143 0.00000 -0.01151 -0.01151 1.83338 A27 2.03410 -0.00184 0.00000 0.03163 0.03111 2.06521 A28 1.69424 -0.00279 0.00000 -0.03141 -0.03133 1.66291 A29 1.50701 0.00296 0.00000 -0.02961 -0.02884 1.47816 A30 1.99272 0.00049 0.00000 0.03590 0.03496 2.02768 A31 1.80131 0.00365 0.00000 0.00483 0.00430 1.80561 A32 1.92424 -0.00508 0.00000 -0.05386 -0.05357 1.87067 A33 2.21428 0.00481 0.00000 -0.00030 -0.00112 2.21316 A34 1.85195 -0.00184 0.00000 0.00490 0.00450 1.85645 A35 2.09313 -0.00115 0.00000 0.03055 0.02888 2.12202 A36 1.76031 -0.00413 0.00000 -0.05220 -0.05232 1.70799 A37 1.50468 0.00198 0.00000 -0.03670 -0.03513 1.46956 A38 2.01280 0.00082 0.00000 0.04239 0.04002 2.05282 A39 1.92109 0.00016 0.00000 -0.00078 -0.00092 1.92017 A40 1.87865 0.00000 0.00000 -0.00346 -0.00325 1.87540 A41 1.95301 0.00018 0.00000 0.01311 0.01281 1.96581 A42 1.87674 -0.00026 0.00000 -0.01096 -0.01101 1.86573 A43 1.93340 0.00004 0.00000 -0.00428 -0.00382 1.92958 A44 1.89837 -0.00014 0.00000 0.00550 0.00518 1.90355 A45 1.95973 0.00004 0.00000 0.00858 0.00784 1.96756 A46 1.90880 0.00008 0.00000 -0.00181 -0.00138 1.90742 A47 1.88597 0.00032 0.00000 0.00441 0.00430 1.89027 A48 1.93427 0.00009 0.00000 -0.00890 -0.00847 1.92580 A49 1.89340 -0.00015 0.00000 0.00885 0.00876 1.90216 A50 1.87925 -0.00039 0.00000 -0.01156 -0.01164 1.86761 A51 1.91442 0.00436 0.00000 0.01095 0.01134 1.92577 A52 2.31656 0.00443 0.00000 0.02263 0.02237 2.33893 A53 2.05216 -0.00880 0.00000 -0.03345 -0.03370 2.01846 A54 1.90925 0.00203 0.00000 0.00860 0.00870 1.91796 A55 2.32234 0.00501 0.00000 0.01235 0.01207 2.33441 A56 2.05156 -0.00704 0.00000 -0.02073 -0.02099 2.03057 A57 1.90385 -0.00309 0.00000 -0.01314 -0.01337 1.89048 D1 -1.12583 0.00030 0.00000 -0.04823 -0.04845 -1.17428 D2 3.09830 -0.00163 0.00000 0.01186 0.01270 3.11100 D3 0.83731 -0.00310 0.00000 -0.06239 -0.06286 0.77445 D4 -1.55810 -0.00154 0.00000 -0.05307 -0.05328 -1.61138 D5 2.06212 -0.00001 0.00000 -0.09854 -0.09880 1.96332 D6 0.00307 -0.00194 0.00000 -0.03846 -0.03765 -0.03458 D7 -2.25791 -0.00341 0.00000 -0.11270 -0.11322 -2.37113 D8 1.62986 -0.00185 0.00000 -0.10339 -0.10363 1.52622 D9 -0.01056 -0.00033 0.00000 -0.00810 -0.00792 -0.01849 D10 -3.11763 -0.00051 0.00000 -0.05646 -0.05619 3.10937 D11 3.08252 0.00000 0.00000 0.04488 0.04473 3.12725 D12 -0.02454 -0.00018 0.00000 -0.00349 -0.00354 -0.02808 D13 0.98786 0.00021 0.00000 0.00600 0.00465 0.99251 D14 2.99392 -0.00280 0.00000 -0.03363 -0.03413 2.95979 D15 -1.07799 -0.00012 0.00000 -0.01133 -0.01142 -1.08941 D16 0.92807 -0.00313 0.00000 -0.05096 -0.05020 0.87787 D17 -0.81406 0.00290 0.00000 0.05144 0.05199 -0.76207 D18 -2.96879 0.00271 0.00000 0.05824 0.05845 -2.91034 D19 1.27340 0.00295 0.00000 0.07052 0.07066 1.34407 D20 1.15084 -0.00114 0.00000 0.01761 0.01812 1.16896 D21 -1.00389 -0.00133 0.00000 0.02440 0.02458 -0.97931 D22 -3.04488 -0.00110 0.00000 0.03669 0.03679 -3.00809 D23 -3.06399 0.00164 0.00000 -0.03837 -0.03788 -3.10187 D24 1.06447 0.00145 0.00000 -0.03158 -0.03142 1.03305 D25 -0.97653 0.00168 0.00000 -0.01929 -0.01920 -0.99573 D26 1.21776 0.00008 0.00000 0.03937 0.03943 1.25719 D27 -0.93696 -0.00011 0.00000 0.04617 0.04589 -0.89107 D28 -2.97796 0.00013 0.00000 0.05846 0.05811 -2.91985 D29 1.07800 -0.00117 0.00000 0.01470 0.01452 1.09252 D30 -2.09661 -0.00100 0.00000 0.06067 0.06079 -2.03582 D31 3.07116 0.00149 0.00000 -0.04353 -0.04563 3.02553 D32 -0.10345 0.00165 0.00000 0.00244 0.00064 -0.10281 D33 -0.81900 0.00373 0.00000 0.08402 0.08532 -0.73368 D34 2.28958 0.00390 0.00000 0.12998 0.13158 2.42116 D35 1.47959 0.00074 0.00000 0.00927 0.00928 1.48887 D36 -1.69502 0.00091 0.00000 0.05523 0.05554 -1.63948 D37 -0.98572 -0.00041 0.00000 -0.02386 -0.02435 -1.01007 D38 -2.95755 0.00195 0.00000 -0.00972 -0.01013 -2.96768 D39 1.07876 0.00002 0.00000 -0.01310 -0.01238 1.06639 D40 -0.89306 0.00238 0.00000 0.00103 0.00184 -0.89122 D41 2.92616 -0.00348 0.00000 -0.08495 -0.08586 2.84030 D42 -1.31648 -0.00371 0.00000 -0.10044 -0.10131 -1.41779 D43 0.76835 -0.00377 0.00000 -0.08813 -0.08936 0.67899 D44 1.02435 0.00221 0.00000 0.00637 0.00632 1.03067 D45 3.06489 0.00199 0.00000 -0.00912 -0.00912 3.05577 D46 -1.13346 0.00192 0.00000 0.00319 0.00283 -1.13064 D47 -0.97064 -0.00162 0.00000 0.05801 0.05797 -0.91267 D48 1.06990 -0.00184 0.00000 0.04252 0.04253 1.11243 D49 -3.12845 -0.00191 0.00000 0.05483 0.05447 -3.07398 D50 0.96612 0.00112 0.00000 0.00709 0.00744 0.97357 D51 3.00666 0.00090 0.00000 -0.00840 -0.00800 2.99866 D52 -1.19169 0.00083 0.00000 0.00391 0.00395 -1.18774 D53 0.00126 0.00014 0.00000 0.01139 0.01122 0.01248 D54 -0.02544 -0.00034 0.00000 0.02590 0.02602 0.00058 D55 2.02526 -0.00467 0.00000 -0.04463 -0.04480 1.98046 D56 -1.93938 -0.00645 0.00000 0.05164 0.05206 -1.88732 D57 0.03537 0.00069 0.00000 0.00936 0.00900 0.04437 D58 0.00867 0.00021 0.00000 0.02388 0.02380 0.03247 D59 2.05936 -0.00412 0.00000 -0.04665 -0.04702 2.01234 D60 -1.90527 -0.00590 0.00000 0.04962 0.04983 -1.85544 D61 -2.02341 0.00455 0.00000 0.06996 0.06969 -1.95372 D62 -2.05011 0.00406 0.00000 0.08447 0.08449 -1.96562 D63 0.00058 -0.00027 0.00000 0.01395 0.01367 0.01425 D64 2.31913 -0.00205 0.00000 0.11021 0.11053 2.42966 D65 2.02533 0.00648 0.00000 0.00787 0.00736 2.03270 D66 1.99863 0.00599 0.00000 0.02238 0.02217 2.02080 D67 -2.23386 0.00166 0.00000 -0.04815 -0.04865 -2.28251 D68 0.08469 -0.00012 0.00000 0.04812 0.04820 0.13289 D69 -2.07989 0.00196 0.00000 0.01552 0.01484 -2.06505 D70 1.07031 0.00145 0.00000 -0.01834 -0.01900 1.05131 D71 -0.01668 0.00110 0.00000 -0.01543 -0.01537 -0.03204 D72 3.13353 0.00059 0.00000 -0.04928 -0.04921 3.08432 D73 -2.48488 -0.00005 0.00000 0.00079 0.00039 -2.48448 D74 0.66533 -0.00056 0.00000 -0.03307 -0.03345 0.63188 D75 2.24223 -0.00213 0.00000 0.04326 0.04381 2.28604 D76 -0.89076 -0.00263 0.00000 0.00940 0.00997 -0.88078 D77 1.95489 0.00036 0.00000 -0.02447 -0.02446 1.93043 D78 -1.19637 -0.00006 0.00000 -0.00662 -0.00645 -1.20282 D79 0.01579 -0.00064 0.00000 -0.00822 -0.00799 0.00780 D80 -3.13547 -0.00107 0.00000 0.00964 0.01001 -3.12545 D81 2.34986 0.00161 0.00000 -0.03636 -0.03589 2.31397 D82 -0.80140 0.00118 0.00000 -0.01850 -0.01789 -0.81929 D83 -2.34618 0.00203 0.00000 -0.09402 -0.09518 -2.44135 D84 0.78575 0.00160 0.00000 -0.07617 -0.07717 0.70858 D85 0.03493 0.00046 0.00000 0.02395 0.02353 0.05846 D86 2.17532 0.00065 0.00000 0.02123 0.02112 2.19645 D87 -2.04820 0.00015 0.00000 0.00738 0.00734 -2.04086 D88 -2.11594 0.00011 0.00000 0.01868 0.01831 -2.09763 D89 0.02446 0.00030 0.00000 0.01596 0.01590 0.04035 D90 2.08412 -0.00021 0.00000 0.00210 0.00211 2.08623 D91 2.10812 0.00049 0.00000 0.03120 0.03082 2.13894 D92 -2.03467 0.00068 0.00000 0.02848 0.02841 -2.00627 D93 0.02499 0.00017 0.00000 0.01462 0.01462 0.03961 D94 -0.02676 0.00138 0.00000 -0.00127 -0.00151 -0.02827 D95 3.12284 0.00166 0.00000 -0.01637 -0.01618 3.10667 D96 0.02708 -0.00159 0.00000 0.01037 0.01050 0.03757 D97 -3.12161 -0.00111 0.00000 0.03843 0.03793 -3.08368 Item Value Threshold Converged? Maximum Force 0.047058 0.000450 NO RMS Force 0.005937 0.000300 NO Maximum Displacement 0.231313 0.001800 NO RMS Displacement 0.043515 0.001200 NO Predicted change in Energy=-2.900180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810867 -0.646226 1.331517 2 6 0 1.003105 -1.279531 0.037078 3 6 0 1.193107 1.392230 0.153580 4 6 0 0.896533 0.707515 1.381796 5 6 0 -0.553444 -0.682656 -0.947465 6 6 0 -0.613790 0.784597 -0.970815 7 1 0 1.151520 2.503159 0.168851 8 1 0 0.952511 -2.398652 0.058994 9 6 0 2.238142 0.785199 -0.720863 10 1 0 2.163101 1.206586 -1.758543 11 1 0 3.241126 1.095113 -0.313477 12 6 0 2.163152 -0.736445 -0.754545 13 1 0 2.091673 -1.100327 -1.814375 14 1 0 3.111860 -1.158804 -0.325335 15 1 0 0.602407 -1.267650 2.212479 16 1 0 0.738445 1.285192 2.302813 17 6 0 -0.407931 1.188567 -2.381530 18 6 0 -0.289292 -1.085054 -2.371595 19 8 0 -0.240657 0.059038 -3.191695 20 1 0 -1.362991 1.341029 -0.384023 21 1 0 -1.363392 -1.235770 -0.423620 22 8 0 -0.349701 2.260935 -2.954175 23 8 0 -0.096275 -2.151305 -2.921543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453824 0.000000 3 C 2.385151 2.681040 0.000000 4 C 1.357380 2.401661 1.437118 0.000000 5 C 2.656395 1.936086 2.927096 3.075788 0.000000 6 C 3.062293 2.809060 2.213223 2.796748 1.468679 7 H 3.374384 3.787893 1.111813 2.181878 3.781863 8 H 2.170339 1.120478 3.799686 3.376568 2.495096 9 C 2.880687 2.522479 1.491723 2.495422 3.162104 10 H 3.848366 3.278814 2.152107 3.422718 3.406860 11 H 3.412393 3.281853 2.121510 2.919127 4.238062 12 C 2.487664 1.505762 2.509370 2.872856 2.723969 13 H 3.426851 2.155220 3.300470 3.861627 2.814716 14 H 2.881400 2.143074 3.227808 3.362308 3.748095 15 H 1.098052 2.212029 3.415107 2.162827 3.415181 16 H 2.163108 3.432405 2.199404 1.098624 4.013192 17 C 4.317251 3.732585 3.005259 4.011940 2.362031 18 C 3.887925 2.740404 3.835486 4.325209 1.503279 19 O 4.697079 3.709944 3.876073 4.757158 2.384222 20 H 3.408507 3.555709 2.612522 2.936819 2.251251 21 H 2.855779 2.411320 3.711499 3.484702 1.111919 22 O 5.307134 4.828310 3.576737 4.771464 3.568351 23 O 4.601814 3.274457 4.865750 5.260918 2.502582 6 7 8 9 10 6 C 0.000000 7 H 2.714520 0.000000 8 H 3.694168 4.907079 0.000000 9 C 2.862865 2.218948 3.521069 0.000000 10 H 2.917141 2.533624 4.215057 1.122487 0.000000 11 H 3.922868 2.565481 4.193195 1.126049 1.806317 12 C 3.173602 3.517258 2.211431 1.523863 2.187094 13 H 3.403536 4.219264 2.548107 2.184588 2.308693 14 H 4.251343 4.182957 2.519468 2.167711 2.923918 15 H 3.977966 4.323996 2.457486 3.936282 4.932203 16 H 3.577119 2.491559 4.318709 3.411994 4.304699 17 C 1.481785 3.265652 4.546988 3.149956 2.645494 18 C 2.358618 4.626563 3.029088 3.551153 3.411990 19 O 2.366003 4.382369 4.246277 3.574460 3.024705 20 H 1.102381 2.824709 4.420749 3.659313 3.786912 21 H 2.223333 4.544821 2.636023 4.140497 4.492579 22 O 2.486571 3.473562 5.699710 3.723227 2.975796 23 O 3.562679 5.724646 3.169343 4.349201 4.211031 11 12 13 14 15 11 H 0.000000 12 C 2.170524 0.000000 13 H 2.897222 1.122835 0.000000 14 H 2.257652 1.123679 1.805946 0.000000 15 H 4.350395 3.394310 4.296681 3.570673 0.000000 16 H 3.625536 3.932461 4.947036 4.302717 2.558060 17 C 4.195378 3.600447 3.436382 4.703936 5.306478 18 C 4.631720 2.958185 2.445347 3.969943 4.673565 19 O 4.634696 3.514370 2.946337 4.575864 5.628140 20 H 4.611220 4.109364 4.465515 5.126099 4.172507 21 H 5.162048 3.577059 3.726932 4.476993 3.288526 22 O 4.607220 4.487438 4.307846 5.530626 6.328645 23 O 5.336618 3.435509 2.667863 4.244701 5.256158 16 17 18 19 20 16 H 0.000000 17 C 4.823545 0.000000 18 C 5.340824 2.276736 0.000000 19 O 5.714168 1.400065 1.408502 0.000000 20 H 3.411486 2.219329 3.314989 3.284228 0.000000 21 H 4.266897 3.259406 2.229577 3.255657 2.577103 22 O 5.456378 1.217082 3.396866 2.217354 2.911815 23 O 6.308738 3.397571 1.215150 2.231467 4.498886 21 22 23 21 H 0.000000 22 O 4.433760 0.000000 23 O 2.946763 4.419633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.368958 0.625266 -0.738799 2 6 0 1.284744 1.302123 -0.046016 3 6 0 1.425731 -1.366135 0.174213 4 6 0 2.428008 -0.726710 -0.633180 5 6 0 -0.270967 0.695225 -1.025746 6 6 0 -0.341804 -0.771723 -1.017782 7 1 0 1.403732 -2.477723 0.170192 8 1 0 1.302035 2.418390 -0.141510 9 6 0 1.079573 -0.706176 1.466446 10 1 0 0.099020 -1.097837 1.847360 11 1 0 1.864371 -1.002229 2.217732 12 6 0 1.042851 0.813345 1.357517 13 1 0 0.056719 1.207093 1.722570 14 1 0 1.836890 1.246925 2.023973 15 1 0 3.091809 1.214212 -1.318753 16 1 0 3.188411 -1.335826 -1.140860 17 6 0 -1.543105 -1.127458 -0.226571 18 6 0 -1.446644 1.147132 -0.205130 19 8 0 -2.189854 0.029963 0.223178 20 1 0 -0.132066 -1.364792 -1.923056 21 1 0 -0.125398 1.211156 -1.999907 22 8 0 -2.056438 -2.180185 0.104405 23 8 0 -1.847407 2.234134 0.161485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2473751 0.8319131 0.6434434 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 467.0395891532 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=899367. SCF Done: E(RAM1) = -0.525266109824E-01 A.U. after 14 cycles Convg = 0.7015D-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 6 0.001389332 -0.002351885 -0.002701846 2 6 -0.033615121 0.008177309 -0.019003535 3 6 -0.031734354 -0.002153017 -0.019405231 4 6 -0.000092839 0.001011200 -0.003010578 5 6 0.034016172 -0.015820404 0.025838056 6 6 0.033124222 0.008476947 0.027521734 7 1 -0.004661597 -0.006986872 -0.004883898 8 1 -0.004410055 0.009388336 -0.005881615 9 6 -0.002279667 -0.000961953 0.000533558 10 1 -0.000885297 -0.000447205 -0.000256666 11 1 0.000225918 0.000417890 -0.000982192 12 6 -0.002605686 0.000161821 0.000190883 13 1 0.000590768 0.000497982 -0.000155337 14 1 -0.000237904 -0.000702246 -0.000215586 15 1 -0.002840637 0.000204408 -0.000657745 16 1 -0.002453970 0.000087890 -0.000598819 17 6 0.001473538 -0.000886364 0.011520871 18 6 -0.002237219 0.010709555 0.008441859 19 8 0.002480976 -0.010029068 -0.000313040 20 1 0.006915068 -0.002239535 -0.000635697 21 1 0.006527277 0.001892185 -0.002856672 22 8 0.000522473 0.010929030 -0.006057034 23 8 0.000788603 -0.009376003 -0.006431467 ------------------------------------------------------------------- Cartesian Forces: Max 0.034016172 RMS 0.010813447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025018566 RMS 0.004036197 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 --- -0.02770 -0.00615 0.00026 0.00184 0.00273 Eigenvalues --- 0.00651 0.00758 0.00884 0.01085 0.01171 Eigenvalues --- 0.01319 0.01579 0.01635 0.01816 0.01917 Eigenvalues --- 0.02074 0.02311 0.02591 0.02862 0.03232 Eigenvalues --- 0.03364 0.03705 0.04638 0.05025 0.05333 Eigenvalues --- 0.05750 0.06029 0.06471 0.06678 0.06755 Eigenvalues --- 0.07199 0.07364 0.08310 0.09213 0.10089 Eigenvalues --- 0.10345 0.11052 0.11211 0.15542 0.16058 Eigenvalues --- 0.22265 0.22820 0.25025 0.25934 0.26716 Eigenvalues --- 0.27459 0.27883 0.28004 0.31165 0.32268 Eigenvalues --- 0.32364 0.33012 0.33528 0.33946 0.36092 Eigenvalues --- 0.36636 0.38049 0.38155 0.43574 0.48549 Eigenvalues --- 0.68695 0.81845 1.16111 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.49925 0.38559 0.32697 0.24898 0.23335 R12 D75 D64 D67 D76 1 0.19484 0.12840 0.12562 -0.12518 0.11461 RFO step: Lambda0=2.837612737D-02 Lambda=-1.99973438D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.03631923 RMS(Int)= 0.00151991 Iteration 2 RMS(Cart)= 0.00162018 RMS(Int)= 0.00071291 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00071291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74733 -0.00333 0.00000 -0.03219 -0.03208 2.71525 R2 2.56508 0.00115 0.00000 0.01710 0.01795 2.58303 R3 2.07502 -0.00010 0.00000 0.00146 0.00146 2.07647 R4 3.65867 -0.02502 0.00000 0.02518 0.02526 3.68394 R5 2.11740 0.00138 0.00000 -0.00572 -0.00527 2.11213 R6 2.84548 -0.00133 0.00000 -0.00944 -0.00951 2.83597 R7 4.55674 -0.01402 0.00000 -0.04599 -0.04582 4.51091 R8 2.71576 -0.00243 0.00000 -0.03586 -0.03517 2.68058 R9 4.18239 -0.02430 0.00000 0.16547 0.16468 4.34707 R10 2.10102 0.00122 0.00000 -0.00669 -0.00627 2.09475 R11 2.81895 -0.00103 0.00000 -0.01279 -0.01269 2.80626 R12 4.93695 -0.01517 0.00000 0.04099 0.04131 4.97826 R13 2.07610 -0.00010 0.00000 0.00191 0.00191 2.07801 R14 2.77540 -0.00144 0.00000 -0.05055 -0.05091 2.72449 R15 4.71505 -0.01653 0.00000 -0.02700 -0.02735 4.68770 R16 2.84078 -0.00350 0.00000 -0.01714 -0.01722 2.82356 R17 2.10122 0.00145 0.00000 -0.00741 -0.00748 2.09374 R18 5.12970 -0.01491 0.00000 0.10784 0.10752 5.23722 R19 2.80017 -0.00150 0.00000 -0.01827 -0.01792 2.78225 R20 2.08320 0.00219 0.00000 -0.01325 -0.01316 2.07003 R21 2.12119 0.00013 0.00000 0.00233 0.00233 2.12352 R22 2.12792 -0.00004 0.00000 0.00172 0.00172 2.12965 R23 2.87968 0.00068 0.00000 -0.00215 -0.00212 2.87756 R24 2.12185 -0.00005 0.00000 0.00116 0.00116 2.12301 R25 2.12344 -0.00002 0.00000 0.00124 0.00124 2.12468 R26 2.64574 0.00712 0.00000 0.03265 0.03241 2.67815 R27 2.29995 0.01250 0.00000 0.02702 0.02702 2.32697 R28 2.66168 -0.00383 0.00000 -0.00976 -0.01027 2.65141 R29 2.29630 0.01126 0.00000 0.00770 0.00770 2.30400 A1 2.04776 -0.00004 0.00000 0.00749 0.00663 2.05439 A2 2.08623 -0.00006 0.00000 0.00544 0.00501 2.09125 A3 2.14919 0.00010 0.00000 -0.01315 -0.01354 2.13565 A4 1.78459 -0.00142 0.00000 -0.03244 -0.03216 1.75243 A5 1.99511 -0.00132 0.00000 0.02543 0.02497 2.02008 A6 1.99638 0.00163 0.00000 0.03153 0.02999 2.02637 A7 1.60324 -0.00180 0.00000 -0.02668 -0.02590 1.57734 A8 1.81403 -0.00166 0.00000 -0.01050 -0.00952 1.80451 A9 1.98811 -0.00042 0.00000 -0.00010 -0.00121 1.98690 A10 1.54834 0.00173 0.00000 -0.03622 -0.03600 1.51234 A11 2.27719 -0.00028 0.00000 -0.00606 -0.00573 2.27147 A12 1.70611 -0.00239 0.00000 -0.06898 -0.06785 1.63826 A13 2.04498 -0.00156 0.00000 0.02859 0.02564 2.07062 A14 2.03944 0.00148 0.00000 0.03991 0.03668 2.07612 A15 1.53541 -0.00277 0.00000 -0.06996 -0.06923 1.46618 A16 1.73393 -0.00211 0.00000 -0.03523 -0.03413 1.69980 A17 2.02736 0.00038 0.00000 0.00965 0.00647 2.03383 A18 1.55661 0.00221 0.00000 -0.01566 -0.01433 1.54228 A19 2.16135 -0.00049 0.00000 -0.03766 -0.03737 2.12398 A20 2.04490 0.00012 0.00000 0.01017 0.00991 2.05481 A21 2.14883 -0.00007 0.00000 -0.01648 -0.01712 2.13171 A22 2.08937 -0.00005 0.00000 0.00559 0.00490 2.09427 A23 1.92742 0.00109 0.00000 0.00788 0.00743 1.93485 A24 1.83170 -0.00348 0.00000 -0.02086 -0.02098 1.81072 A25 2.37214 0.00259 0.00000 0.01317 0.01268 2.38482 A26 1.83338 0.00186 0.00000 0.01532 0.01591 1.84929 A27 2.06521 -0.00261 0.00000 0.02041 0.01989 2.08511 A28 1.66291 -0.00382 0.00000 -0.02249 -0.02266 1.64025 A29 1.47816 0.00290 0.00000 -0.04398 -0.04340 1.43476 A30 2.02768 -0.00142 0.00000 0.00849 0.00709 2.03478 A31 1.80561 0.00269 0.00000 -0.00362 -0.00424 1.80136 A32 1.87067 -0.00450 0.00000 -0.04934 -0.04878 1.82189 A33 2.21316 0.00373 0.00000 -0.01101 -0.01174 2.20142 A34 1.85645 0.00057 0.00000 0.01349 0.01272 1.86918 A35 2.12202 -0.00160 0.00000 0.03664 0.03445 2.15647 A36 1.70799 -0.00426 0.00000 -0.05174 -0.05152 1.65646 A37 1.46956 0.00196 0.00000 -0.04558 -0.04396 1.42560 A38 2.05282 -0.00038 0.00000 0.03193 0.02804 2.08086 A39 1.92017 0.00015 0.00000 -0.00119 -0.00125 1.91892 A40 1.87540 0.00017 0.00000 -0.00173 -0.00146 1.87395 A41 1.96581 -0.00030 0.00000 0.00940 0.00900 1.97481 A42 1.86573 -0.00008 0.00000 -0.00468 -0.00475 1.86098 A43 1.92958 0.00016 0.00000 -0.00295 -0.00265 1.92693 A44 1.90355 -0.00009 0.00000 0.00047 0.00040 1.90395 A45 1.96756 -0.00013 0.00000 0.00492 0.00441 1.97197 A46 1.90742 0.00021 0.00000 0.00680 0.00714 1.91456 A47 1.89027 0.00004 0.00000 -0.00336 -0.00339 1.88688 A48 1.92580 0.00013 0.00000 -0.00563 -0.00544 1.92036 A49 1.90216 -0.00007 0.00000 0.00398 0.00408 1.90624 A50 1.86761 -0.00020 0.00000 -0.00736 -0.00744 1.86017 A51 1.92577 -0.00309 0.00000 -0.01873 -0.01821 1.90755 A52 2.33893 0.00175 0.00000 0.00706 0.00680 2.34573 A53 2.01846 0.00135 0.00000 0.01164 0.01136 2.02982 A54 1.91796 -0.00003 0.00000 -0.00880 -0.00896 1.90900 A55 2.33441 0.00150 0.00000 0.00280 0.00286 2.33728 A56 2.03057 -0.00147 0.00000 0.00576 0.00580 2.03637 A57 1.89048 0.00075 0.00000 -0.00044 -0.00089 1.88959 D1 -1.17428 0.00071 0.00000 -0.04175 -0.04187 -1.21615 D2 3.11100 -0.00170 0.00000 0.00073 0.00140 3.11240 D3 0.77445 -0.00138 0.00000 -0.05965 -0.05989 0.71456 D4 -1.61138 -0.00064 0.00000 -0.05036 -0.05035 -1.66173 D5 1.96332 0.00022 0.00000 -0.10229 -0.10258 1.86074 D6 -0.03458 -0.00220 0.00000 -0.05980 -0.05931 -0.09389 D7 -2.37113 -0.00188 0.00000 -0.12018 -0.12061 -2.49174 D8 1.52622 -0.00114 0.00000 -0.11089 -0.11107 1.41516 D9 -0.01849 -0.00017 0.00000 -0.00277 -0.00267 -0.02116 D10 3.10937 -0.00061 0.00000 -0.06392 -0.06338 3.04599 D11 3.12725 0.00035 0.00000 0.06008 0.05965 -3.09629 D12 -0.02808 -0.00009 0.00000 -0.00107 -0.00106 -0.02914 D13 0.99251 -0.00003 0.00000 -0.00866 -0.00963 0.98288 D14 2.95979 0.00081 0.00000 0.00182 0.00113 2.96092 D15 -1.08941 -0.00060 0.00000 -0.02611 -0.02622 -1.11563 D16 0.87787 0.00024 0.00000 -0.01564 -0.01546 0.86241 D17 -0.76207 0.00121 0.00000 0.04273 0.04311 -0.71897 D18 -2.91034 0.00097 0.00000 0.04162 0.04182 -2.86852 D19 1.34407 0.00107 0.00000 0.04856 0.04870 1.39277 D20 1.16896 -0.00072 0.00000 0.01209 0.01220 1.18116 D21 -0.97931 -0.00096 0.00000 0.01097 0.01091 -0.96839 D22 -3.00809 -0.00086 0.00000 0.01791 0.01780 -2.99029 D23 -3.10187 0.00195 0.00000 -0.02917 -0.02884 -3.13071 D24 1.03305 0.00171 0.00000 -0.03028 -0.03013 1.00292 D25 -0.99573 0.00181 0.00000 -0.02335 -0.02325 -1.01898 D26 1.25719 -0.00004 0.00000 0.03121 0.03113 1.28832 D27 -0.89107 -0.00028 0.00000 0.03009 0.02984 -0.86123 D28 -2.91985 -0.00018 0.00000 0.03703 0.03673 -2.88312 D29 1.09252 -0.00140 0.00000 0.01114 0.01084 1.10336 D30 -2.03582 -0.00097 0.00000 0.07030 0.07038 -1.96545 D31 3.02553 0.00135 0.00000 -0.04886 -0.05013 2.97540 D32 -0.10281 0.00177 0.00000 0.01030 0.00941 -0.09341 D33 -0.73368 0.00197 0.00000 0.07944 0.08045 -0.65323 D34 2.42116 0.00239 0.00000 0.13860 0.13998 2.56114 D35 1.48887 0.00021 0.00000 0.00629 0.00587 1.49474 D36 -1.63948 0.00064 0.00000 0.06545 0.06540 -1.57407 D37 -1.01007 -0.00025 0.00000 -0.03467 -0.03506 -1.04513 D38 -2.96768 -0.00032 0.00000 -0.02920 -0.02936 -2.99704 D39 1.06639 0.00015 0.00000 -0.01992 -0.01940 1.04698 D40 -0.89122 0.00008 0.00000 -0.01444 -0.01370 -0.90493 D41 2.84030 -0.00199 0.00000 -0.08774 -0.08852 2.75178 D42 -1.41779 -0.00192 0.00000 -0.09489 -0.09562 -1.51341 D43 0.67899 -0.00210 0.00000 -0.08977 -0.09061 0.58838 D44 1.03067 0.00152 0.00000 0.00026 0.00030 1.03097 D45 3.05577 0.00160 0.00000 -0.00690 -0.00680 3.04897 D46 -1.13064 0.00142 0.00000 -0.00177 -0.00180 -1.13243 D47 -0.91267 -0.00207 0.00000 0.04584 0.04587 -0.86680 D48 1.11243 -0.00200 0.00000 0.03868 0.03877 1.15120 D49 -3.07398 -0.00218 0.00000 0.04381 0.04378 -3.03020 D50 0.97357 0.00101 0.00000 0.00439 0.00467 0.97824 D51 2.99866 0.00108 0.00000 -0.00276 -0.00243 2.99624 D52 -1.18774 0.00090 0.00000 0.00236 0.00258 -1.18517 D53 0.01248 0.00038 0.00000 0.02527 0.02501 0.03749 D54 0.00058 -0.00022 0.00000 0.04123 0.04099 0.04157 D55 1.98046 -0.00327 0.00000 -0.02586 -0.02608 1.95437 D56 -1.88732 -0.00498 0.00000 0.08479 0.08545 -1.80188 D57 0.04437 0.00107 0.00000 0.03069 0.03060 0.07496 D58 0.03247 0.00047 0.00000 0.04665 0.04657 0.07904 D59 2.01234 -0.00258 0.00000 -0.02044 -0.02050 1.99184 D60 -1.85544 -0.00429 0.00000 0.09021 0.09103 -1.76441 D61 -1.95372 0.00296 0.00000 0.03797 0.03772 -1.91601 D62 -1.96562 0.00236 0.00000 0.05394 0.05369 -1.91193 D63 0.01425 -0.00069 0.00000 -0.01316 -0.01338 0.00087 D64 2.42966 -0.00240 0.00000 0.09749 0.09815 2.52781 D65 2.03270 0.00537 0.00000 -0.00581 -0.00635 2.02634 D66 2.02080 0.00476 0.00000 0.01015 0.00962 2.03042 D67 -2.28251 0.00172 0.00000 -0.05694 -0.05745 -2.33996 D68 0.13289 0.00001 0.00000 0.05371 0.05408 0.18697 D69 -2.06505 0.00099 0.00000 0.01469 0.01518 -2.04987 D70 1.05131 0.00094 0.00000 0.00260 0.00291 1.05422 D71 -0.03204 0.00151 0.00000 0.02112 0.02108 -0.01097 D72 3.08432 0.00146 0.00000 0.00903 0.00881 3.09312 D73 -2.48448 -0.00027 0.00000 0.01094 0.01139 -2.47310 D74 0.63188 -0.00033 0.00000 -0.00115 -0.00089 0.63099 D75 2.28604 -0.00156 0.00000 0.07044 0.07073 2.35677 D76 -0.88078 -0.00161 0.00000 0.05835 0.05845 -0.82233 D77 1.93043 0.00097 0.00000 -0.01795 -0.01847 1.91196 D78 -1.20282 0.00025 0.00000 -0.01197 -0.01235 -1.21517 D79 0.00780 -0.00040 0.00000 0.00128 0.00158 0.00938 D80 -3.12545 -0.00112 0.00000 0.00726 0.00770 -3.11775 D81 2.31397 0.00188 0.00000 -0.03208 -0.03199 2.28197 D82 -0.81929 0.00115 0.00000 -0.02610 -0.02587 -0.84516 D83 -2.44135 0.00185 0.00000 -0.10689 -0.10770 -2.54905 D84 0.70858 0.00112 0.00000 -0.10091 -0.10158 0.60700 D85 0.05846 0.00030 0.00000 0.02840 0.02803 0.08649 D86 2.19645 0.00058 0.00000 0.03655 0.03638 2.23282 D87 -2.04086 0.00038 0.00000 0.02673 0.02664 -2.01422 D88 -2.09763 0.00020 0.00000 0.02534 0.02510 -2.07253 D89 0.04035 0.00049 0.00000 0.03349 0.03345 0.07381 D90 2.08623 0.00028 0.00000 0.02367 0.02371 2.10995 D91 2.13894 0.00026 0.00000 0.03246 0.03217 2.17111 D92 -2.00627 0.00055 0.00000 0.04061 0.04052 -1.96574 D93 0.03961 0.00034 0.00000 0.03079 0.03078 0.07040 D94 -0.02827 0.00137 0.00000 0.01224 0.01189 -0.01639 D95 3.10667 0.00196 0.00000 0.00748 0.00701 3.11368 D96 0.03757 -0.00181 0.00000 -0.02107 -0.02065 0.01693 D97 -3.08368 -0.00181 0.00000 -0.01132 -0.01075 -3.09444 Item Value Threshold Converged? Maximum Force 0.025019 0.000450 NO RMS Force 0.004036 0.000300 NO Maximum Displacement 0.242244 0.001800 NO RMS Displacement 0.036384 0.001200 NO Predicted change in Energy= 2.966130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787697 -0.638336 1.310297 2 6 0 1.019163 -1.276150 0.043747 3 6 0 1.254617 1.405566 0.174751 4 6 0 0.895934 0.723136 1.365461 5 6 0 -0.554999 -0.683632 -0.941803 6 6 0 -0.641563 0.755455 -0.953772 7 1 0 1.191690 2.512131 0.157093 8 1 0 0.950762 -2.391743 0.042336 9 6 0 2.244540 0.782801 -0.740380 10 1 0 2.124598 1.200715 -1.776577 11 1 0 3.269549 1.088939 -0.385868 12 6 0 2.160621 -0.737374 -0.768033 13 1 0 2.074968 -1.098775 -1.828312 14 1 0 3.114877 -1.168248 -0.358312 15 1 0 0.474217 -1.238993 2.175372 16 1 0 0.648707 1.293320 2.272635 17 6 0 -0.409402 1.191498 -2.340726 18 6 0 -0.265576 -1.089458 -2.350372 19 8 0 -0.198986 0.054449 -3.160086 20 1 0 -1.331248 1.325840 -0.322164 21 1 0 -1.325392 -1.271552 -0.404758 22 8 0 -0.350870 2.286314 -2.901304 23 8 0 -0.053829 -2.159162 -2.895719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436848 0.000000 3 C 2.384327 2.695218 0.000000 4 C 1.366881 2.399845 1.418504 0.000000 5 C 2.622373 1.949454 2.980965 3.067192 0.000000 6 C 3.018517 2.807218 2.300371 2.782765 1.441738 7 H 3.379132 3.793901 1.108494 2.179020 3.804129 8 H 2.169966 1.117689 3.811747 3.384691 2.480623 9 C 2.889169 2.521048 1.485008 2.501373 3.166768 10 H 3.833823 3.266562 2.146278 3.407359 3.380510 11 H 3.466993 3.292788 2.115301 2.972375 4.251852 12 C 2.492827 1.500731 2.510354 2.878249 2.721706 13 H 3.423439 2.156569 3.310129 3.861303 2.806238 14 H 2.912187 2.136660 3.220130 3.387098 3.747440 15 H 1.098823 2.200493 3.406640 2.164197 3.329338 16 H 2.162570 3.421602 2.186514 1.099635 3.961043 17 C 4.255737 3.716960 3.023641 3.957155 2.343991 18 C 3.835804 2.723456 3.861654 4.294417 1.494165 19 O 4.630099 3.676809 3.880671 4.703888 2.364801 20 H 3.318560 3.525432 2.634384 2.858613 2.241538 21 H 2.794194 2.387072 3.762876 3.470842 1.107959 22 O 5.252379 4.820940 3.579862 4.712040 3.563971 23 O 4.551005 3.251381 4.883349 5.231380 2.499229 6 7 8 9 10 6 C 0.000000 7 H 2.771416 0.000000 8 H 3.665049 4.911129 0.000000 9 C 2.894110 2.214618 3.516281 0.000000 10 H 2.920087 2.515791 4.194292 1.123717 0.000000 11 H 3.966173 2.576389 4.204198 1.126962 1.804849 12 C 3.180452 3.514821 2.203950 1.522740 2.185096 13 H 3.403311 4.214339 2.536716 2.180063 2.300607 14 H 4.262165 4.184433 2.518106 2.170266 2.933276 15 H 3.874832 4.319623 2.470985 3.965262 4.928877 16 H 3.516219 2.501170 4.318004 3.447546 4.310794 17 C 1.472302 3.247562 4.513163 3.125947 2.596055 18 C 2.344262 4.624116 2.983366 3.521095 3.359622 19 O 2.356926 4.356357 4.190618 3.515151 2.937187 20 H 1.095415 2.828814 4.377311 3.640887 3.751513 21 H 2.208574 4.579043 2.575965 4.132484 4.460541 22 O 2.494175 3.432823 5.678334 3.696795 2.927709 23 O 3.551278 5.717687 3.113753 4.310815 4.157739 11 12 13 14 15 11 H 0.000000 12 C 2.170528 0.000000 13 H 2.879889 1.123449 0.000000 14 H 2.262647 1.124334 1.801981 0.000000 15 H 4.448943 3.429170 4.314110 3.660279 0.000000 16 H 3.738746 3.956674 4.957227 4.366142 2.540180 17 C 4.167333 3.577559 3.417603 4.681763 5.204152 18 C 4.593670 2.917909 2.398078 3.924535 4.588247 19 O 4.560394 3.452050 2.876528 4.508505 5.531121 20 H 4.607333 4.080295 4.444046 5.098020 4.009458 21 H 5.165826 3.545364 3.690367 4.441714 3.145905 22 O 4.568212 4.472262 4.300561 5.514726 6.235478 23 O 5.281510 3.384127 2.606828 4.178641 5.180878 16 17 18 19 20 16 H 0.000000 17 C 4.734243 0.000000 18 C 5.280695 2.285506 0.000000 19 O 5.636296 1.417217 1.403066 0.000000 20 H 3.264086 2.223160 3.329107 3.309419 0.000000 21 H 4.200484 3.263989 2.223013 3.258666 2.598712 22 O 5.362353 1.231380 3.421496 2.251945 2.921577 23 O 6.255004 3.414875 1.219223 2.234062 4.516661 21 22 23 21 H 0.000000 22 O 4.454306 0.000000 23 O 2.934214 4.455392 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322294 0.634732 -0.754629 2 6 0 1.272224 1.311864 -0.045137 3 6 0 1.469616 -1.361897 0.230979 4 6 0 2.407485 -0.722832 -0.619991 5 6 0 -0.284092 0.686963 -1.038993 6 6 0 -0.341688 -0.753582 -1.049971 7 1 0 1.419158 -2.469241 0.229357 8 1 0 1.250679 2.423906 -0.155254 9 6 0 1.054985 -0.680851 1.483778 10 1 0 0.060032 -1.076972 1.824215 11 1 0 1.802181 -0.958087 2.280573 12 6 0 1.006110 0.835465 1.352869 13 1 0 0.009319 1.219748 1.700536 14 1 0 1.779447 1.290566 2.030336 15 1 0 2.982406 1.201851 -1.425480 16 1 0 3.124823 -1.324039 -1.197202 17 6 0 -1.508849 -1.146241 -0.242985 18 6 0 -1.440811 1.137979 -0.207661 19 8 0 -2.157519 0.017751 0.239566 20 1 0 -0.059247 -1.364291 -1.914377 21 1 0 -0.112682 1.232834 -1.987790 22 8 0 -2.002096 -2.223914 0.091116 23 8 0 -1.840353 2.227928 0.165010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2311412 0.8467979 0.6523255 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 467.8289945912 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=899367. SCF Done: E(RAM1) = -0.480132402531E-01 A.U. after 14 cycles Convg = 0.8224D-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 6 0.001312645 -0.003463776 -0.000405460 2 6 -0.024309488 0.003331595 -0.014285881 3 6 -0.025333071 -0.001533374 -0.012767396 4 6 -0.000850940 0.003215225 -0.001717064 5 6 0.020776457 -0.019711191 0.025870926 6 6 0.024992843 0.014197791 0.019850783 7 1 -0.003395000 -0.005114458 -0.003272461 8 1 -0.003628614 0.007553807 -0.004209042 9 6 -0.000144987 -0.000836925 -0.000605391 10 1 -0.000719908 -0.000385672 -0.000236902 11 1 0.000078686 0.000281980 -0.000773115 12 6 -0.000312848 0.000720728 -0.000185549 13 1 0.000639403 0.000133870 -0.000011610 14 1 -0.000125135 -0.000168981 0.000148454 15 1 -0.001633078 0.000252930 -0.000542931 16 1 -0.001398124 0.000044239 -0.000576635 17 6 0.004149265 0.015609932 -0.009178059 18 6 0.001298395 0.003983361 0.000283273 19 8 0.001032161 0.005260074 -0.000609386 20 1 0.004717362 -0.000526828 0.000806618 21 1 0.004264981 0.000696614 -0.001100564 22 8 -0.000531141 -0.020589558 0.006898319 23 8 -0.000879865 -0.002951384 -0.003380928 ------------------------------------------------------------------- Cartesian Forces: Max 0.025870926 RMS 0.008866039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021471780 RMS 0.003213527 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 --- -0.03437 -0.00269 0.00059 0.00177 0.00294 Eigenvalues --- 0.00649 0.00846 0.00883 0.01089 0.01203 Eigenvalues --- 0.01319 0.01576 0.01709 0.01812 0.01892 Eigenvalues --- 0.02105 0.02300 0.02571 0.02857 0.03231 Eigenvalues --- 0.03360 0.03688 0.04593 0.04910 0.05269 Eigenvalues --- 0.05726 0.05940 0.06429 0.06654 0.06734 Eigenvalues --- 0.07121 0.07364 0.08274 0.09187 0.10055 Eigenvalues --- 0.10278 0.11039 0.11140 0.15436 0.16230 Eigenvalues --- 0.22534 0.22831 0.25040 0.25916 0.26711 Eigenvalues --- 0.27514 0.27811 0.28011 0.31108 0.32268 Eigenvalues --- 0.32363 0.32997 0.33476 0.33910 0.36092 Eigenvalues --- 0.36630 0.38042 0.38132 0.43545 0.48529 Eigenvalues --- 0.68569 0.82932 1.16130 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.48289 0.39035 0.30375 0.23842 0.23231 R12 D64 D75 D67 D76 1 0.18596 0.14047 0.13411 -0.13131 0.12674 RFO step: Lambda0=1.570118802D-02 Lambda=-1.43613935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03370170 RMS(Int)= 0.00079300 Iteration 2 RMS(Cart)= 0.00079640 RMS(Int)= 0.00035527 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00035527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71525 -0.00048 0.00000 -0.02140 -0.02102 2.69423 R2 2.58303 0.00412 0.00000 0.00957 0.00968 2.59272 R3 2.07647 -0.00010 0.00000 0.00071 0.00071 2.07719 R4 3.68394 -0.01734 0.00000 0.15834 0.15770 3.84164 R5 2.11213 0.00048 0.00000 -0.00964 -0.00963 2.10250 R6 2.83597 0.00074 0.00000 -0.00934 -0.00911 2.82686 R7 4.51091 -0.00983 0.00000 0.06697 0.06727 4.57818 R8 2.68058 -0.00084 0.00000 -0.01210 -0.01237 2.66822 R9 4.34707 -0.01733 0.00000 -0.08016 -0.08013 4.26695 R10 2.09475 0.00078 0.00000 0.00089 0.00091 2.09566 R11 2.80626 0.00103 0.00000 0.00194 0.00178 2.80804 R12 4.97826 -0.01130 0.00000 -0.10395 -0.10374 4.87453 R13 2.07801 -0.00014 0.00000 0.00049 0.00049 2.07849 R14 2.72449 0.00448 0.00000 -0.00769 -0.00764 2.71685 R15 4.68770 -0.01185 0.00000 0.10469 0.10477 4.79247 R16 2.82356 0.00388 0.00000 0.00275 0.00301 2.82657 R17 2.09374 0.00160 0.00000 -0.01037 -0.01033 2.08341 R18 5.23722 -0.01092 0.00000 -0.09145 -0.09159 5.14562 R19 2.78225 0.00229 0.00000 0.01126 0.01116 2.79341 R20 2.07003 0.00251 0.00000 -0.00040 -0.00058 2.06945 R21 2.12352 0.00015 0.00000 0.00127 0.00127 2.12479 R22 2.12965 -0.00010 0.00000 -0.00038 -0.00038 2.12927 R23 2.87756 0.00064 0.00000 -0.00155 -0.00145 2.87612 R24 2.12301 -0.00008 0.00000 0.00070 0.00070 2.12371 R25 2.12468 0.00001 0.00000 0.00153 0.00153 2.12622 R26 2.67815 -0.00430 0.00000 -0.01324 -0.01358 2.66457 R27 2.32697 -0.02147 0.00000 -0.01894 -0.01894 2.30803 R28 2.65141 0.00085 0.00000 -0.00112 -0.00124 2.65017 R29 2.30400 0.00395 0.00000 0.00252 0.00252 2.30651 A1 2.05439 -0.00019 0.00000 0.00240 0.00265 2.05704 A2 2.09125 0.00003 0.00000 0.00304 0.00251 2.09376 A3 2.13565 0.00015 0.00000 -0.00790 -0.00841 2.12723 A4 1.75243 -0.00115 0.00000 -0.04184 -0.04139 1.71104 A5 2.02008 -0.00060 0.00000 0.02589 0.02414 2.04422 A6 2.02637 0.00030 0.00000 0.02540 0.02417 2.05054 A7 1.57734 -0.00114 0.00000 -0.02589 -0.02549 1.55185 A8 1.80451 -0.00073 0.00000 -0.02975 -0.02941 1.77511 A9 1.98690 0.00012 0.00000 0.01440 0.01281 1.99972 A10 1.51234 0.00070 0.00000 -0.01978 -0.01930 1.49304 A11 2.27147 0.00048 0.00000 -0.03875 -0.03894 2.23253 A12 1.63826 -0.00152 0.00000 -0.01087 -0.01075 1.62750 A13 2.07062 -0.00063 0.00000 0.00285 0.00288 2.07351 A14 2.07612 0.00038 0.00000 0.01227 0.01181 2.08793 A15 1.46618 -0.00183 0.00000 -0.01800 -0.01817 1.44801 A16 1.69980 -0.00108 0.00000 0.00826 0.00845 1.70825 A17 2.03383 0.00021 0.00000 -0.00828 -0.00805 2.02578 A18 1.54228 0.00130 0.00000 -0.01375 -0.01365 1.52863 A19 2.12398 0.00040 0.00000 0.01821 0.01855 2.14254 A20 2.05481 0.00014 0.00000 0.00388 0.00361 2.05842 A21 2.13171 0.00003 0.00000 -0.00846 -0.00854 2.12318 A22 2.09427 -0.00016 0.00000 0.00254 0.00245 2.09671 A23 1.93485 0.00041 0.00000 -0.02260 -0.02273 1.91212 A24 1.81072 -0.00084 0.00000 -0.01690 -0.01692 1.79380 A25 2.38482 0.00147 0.00000 -0.03323 -0.03323 2.35158 A26 1.84929 -0.00196 0.00000 -0.00095 -0.00170 1.84760 A27 2.08511 -0.00052 0.00000 0.04091 0.04015 2.12525 A28 1.64025 -0.00016 0.00000 -0.00170 -0.00203 1.63822 A29 1.43476 0.00147 0.00000 -0.03682 -0.03626 1.39850 A30 2.03478 0.00053 0.00000 0.02458 0.02282 2.05759 A31 1.80136 0.00189 0.00000 0.02329 0.02288 1.82424 A32 1.82189 -0.00241 0.00000 -0.04660 -0.04636 1.77553 A33 2.20142 0.00267 0.00000 0.03184 0.03152 2.23294 A34 1.86918 -0.00124 0.00000 -0.00191 -0.00146 1.86771 A35 2.15647 -0.00049 0.00000 0.00956 0.00910 2.16557 A36 1.65646 -0.00194 0.00000 -0.05014 -0.04989 1.60657 A37 1.42560 0.00095 0.00000 -0.01872 -0.01840 1.40720 A38 2.08086 0.00080 0.00000 0.01673 0.01600 2.09687 A39 1.91892 0.00001 0.00000 -0.00351 -0.00331 1.91561 A40 1.87395 -0.00004 0.00000 0.00125 0.00119 1.87513 A41 1.97481 0.00030 0.00000 0.00433 0.00409 1.97891 A42 1.86098 0.00004 0.00000 -0.00090 -0.00093 1.86005 A43 1.92693 -0.00014 0.00000 -0.00088 -0.00078 1.92614 A44 1.90395 -0.00017 0.00000 -0.00051 -0.00047 1.90348 A45 1.97197 0.00049 0.00000 0.00111 0.00130 1.97327 A46 1.91456 -0.00001 0.00000 0.00552 0.00533 1.91988 A47 1.88688 -0.00011 0.00000 -0.00392 -0.00384 1.88304 A48 1.92036 -0.00018 0.00000 -0.00223 -0.00220 1.91816 A49 1.90624 -0.00019 0.00000 0.00279 0.00263 1.90887 A50 1.86017 -0.00003 0.00000 -0.00359 -0.00355 1.85662 A51 1.90755 0.00229 0.00000 0.00163 0.00149 1.90904 A52 2.34573 0.00267 0.00000 0.00113 0.00120 2.34693 A53 2.02982 -0.00494 0.00000 -0.00279 -0.00272 2.02711 A54 1.90900 0.00065 0.00000 0.00148 0.00188 1.91088 A55 2.33728 0.00138 0.00000 0.00929 0.00909 2.34637 A56 2.03637 -0.00203 0.00000 -0.01083 -0.01103 2.02534 A57 1.88959 0.00028 0.00000 0.00018 -0.00007 1.88952 D1 -1.21615 0.00047 0.00000 0.01023 0.01020 -1.20595 D2 3.11240 -0.00114 0.00000 0.04806 0.04874 -3.12204 D3 0.71456 -0.00095 0.00000 -0.03991 -0.04038 0.67418 D4 -1.66173 -0.00089 0.00000 0.01300 0.01333 -1.64840 D5 1.86074 0.00031 0.00000 -0.03177 -0.03196 1.82878 D6 -0.09389 -0.00129 0.00000 0.00606 0.00659 -0.08731 D7 -2.49174 -0.00111 0.00000 -0.08191 -0.08253 -2.57427 D8 1.41516 -0.00104 0.00000 -0.02901 -0.02882 1.38633 D9 -0.02116 -0.00024 0.00000 0.00682 0.00681 -0.01435 D10 3.04599 -0.00008 0.00000 -0.02473 -0.02459 3.02140 D11 -3.09629 -0.00008 0.00000 0.04952 0.04937 -3.04691 D12 -0.02914 0.00009 0.00000 0.01797 0.01798 -0.01116 D13 0.98288 0.00027 0.00000 -0.00813 -0.00753 0.97535 D14 2.96092 -0.00226 0.00000 -0.02775 -0.02722 2.93370 D15 -1.11563 0.00064 0.00000 -0.00926 -0.00952 -1.12515 D16 0.86241 -0.00189 0.00000 -0.02888 -0.02921 0.83320 D17 -0.71897 0.00069 0.00000 0.03859 0.03895 -0.68002 D18 -2.86852 0.00060 0.00000 0.03661 0.03691 -2.83161 D19 1.39277 0.00070 0.00000 0.04009 0.04043 1.43319 D20 1.18116 -0.00098 0.00000 -0.01838 -0.01832 1.16284 D21 -0.96839 -0.00108 0.00000 -0.02036 -0.02036 -0.98875 D22 -2.99029 -0.00098 0.00000 -0.01687 -0.01684 -3.00713 D23 -3.13071 0.00118 0.00000 -0.05243 -0.05254 3.09993 D24 1.00292 0.00108 0.00000 -0.05441 -0.05458 0.94834 D25 -1.01898 0.00118 0.00000 -0.05093 -0.05106 -1.07004 D26 1.28832 -0.00034 0.00000 -0.00978 -0.00973 1.27860 D27 -0.86123 -0.00043 0.00000 -0.01176 -0.01176 -0.87299 D28 -2.88312 -0.00033 0.00000 -0.00828 -0.00825 -2.89137 D29 1.10336 -0.00058 0.00000 0.03905 0.03908 1.14245 D30 -1.96545 -0.00074 0.00000 0.07039 0.07048 -1.89497 D31 2.97540 0.00152 0.00000 0.02081 0.02072 2.99612 D32 -0.09341 0.00136 0.00000 0.05215 0.05211 -0.04129 D33 -0.65323 0.00148 0.00000 0.03364 0.03354 -0.61969 D34 2.56114 0.00132 0.00000 0.06498 0.06494 2.62608 D35 1.49474 0.00095 0.00000 0.04711 0.04717 1.54191 D36 -1.57407 0.00079 0.00000 0.07845 0.07857 -1.49551 D37 -1.04513 -0.00022 0.00000 -0.02110 -0.02085 -1.06598 D38 -2.99704 0.00129 0.00000 -0.01108 -0.01064 -3.00768 D39 1.04698 -0.00029 0.00000 -0.00938 -0.00960 1.03738 D40 -0.90493 0.00122 0.00000 0.00065 0.00061 -0.90431 D41 2.75178 -0.00126 0.00000 -0.03210 -0.03205 2.71973 D42 -1.51341 -0.00124 0.00000 -0.03430 -0.03422 -1.54763 D43 0.58838 -0.00130 0.00000 -0.03143 -0.03147 0.55690 D44 1.03097 0.00104 0.00000 -0.02688 -0.02704 1.00393 D45 3.04897 0.00107 0.00000 -0.02908 -0.02922 3.01975 D46 -1.13243 0.00101 0.00000 -0.02621 -0.02647 -1.15890 D47 -0.86680 -0.00154 0.00000 -0.01664 -0.01676 -0.88356 D48 1.15120 -0.00151 0.00000 -0.01884 -0.01893 1.13227 D49 -3.03020 -0.00157 0.00000 -0.01597 -0.01618 -3.04639 D50 0.97824 0.00068 0.00000 -0.02928 -0.02904 0.94920 D51 2.99624 0.00071 0.00000 -0.03147 -0.03121 2.96502 D52 -1.18517 0.00064 0.00000 -0.02860 -0.02846 -1.21363 D53 0.03749 0.00004 0.00000 0.01315 0.01321 0.05071 D54 0.04157 -0.00010 0.00000 0.02219 0.02266 0.06423 D55 1.95437 -0.00229 0.00000 -0.02952 -0.02936 1.92501 D56 -1.80188 -0.00346 0.00000 0.01332 0.01357 -1.78831 D57 0.07496 0.00024 0.00000 0.01362 0.01349 0.08845 D58 0.07904 0.00010 0.00000 0.02267 0.02294 0.10198 D59 1.99184 -0.00210 0.00000 -0.02904 -0.02908 1.96276 D60 -1.76441 -0.00327 0.00000 0.01380 0.01385 -1.75056 D61 -1.91601 0.00187 0.00000 0.04377 0.04378 -1.87223 D62 -1.91193 0.00173 0.00000 0.05282 0.05323 -1.85870 D63 0.00087 -0.00046 0.00000 0.00111 0.00121 0.00208 D64 2.52781 -0.00163 0.00000 0.04395 0.04413 2.57194 D65 2.02634 0.00366 0.00000 -0.03051 -0.03111 1.99523 D66 2.03042 0.00352 0.00000 -0.02146 -0.02167 2.00876 D67 -2.33996 0.00133 0.00000 -0.07317 -0.07368 -2.41365 D68 0.18697 0.00016 0.00000 -0.03033 -0.03076 0.15621 D69 -2.04987 0.00165 0.00000 0.04639 0.04631 -2.00356 D70 1.05422 0.00179 0.00000 0.04417 0.04408 1.09830 D71 -0.01097 0.00092 0.00000 0.01315 0.01301 0.00205 D72 3.09312 0.00106 0.00000 0.01093 0.01079 3.10391 D73 -2.47310 0.00024 0.00000 0.05236 0.05244 -2.42066 D74 0.63099 0.00038 0.00000 0.05014 0.05021 0.68120 D75 2.35677 -0.00133 0.00000 0.09411 0.09431 2.45108 D76 -0.82233 -0.00119 0.00000 0.09189 0.09209 -0.73024 D77 1.91196 0.00053 0.00000 -0.00893 -0.00900 1.90296 D78 -1.21517 -0.00011 0.00000 -0.00678 -0.00684 -1.22202 D79 0.00938 -0.00010 0.00000 -0.01484 -0.01494 -0.00556 D80 -3.11775 -0.00075 0.00000 -0.01269 -0.01278 -3.13053 D81 2.28197 0.00147 0.00000 -0.00402 -0.00347 2.27850 D82 -0.84516 0.00082 0.00000 -0.00187 -0.00132 -0.84648 D83 -2.54905 0.00150 0.00000 -0.05288 -0.05330 -2.60235 D84 0.60700 0.00085 0.00000 -0.05073 -0.05114 0.55586 D85 0.08649 0.00029 0.00000 -0.00707 -0.00678 0.07971 D86 2.23282 0.00048 0.00000 -0.00078 -0.00057 2.23225 D87 -2.01422 0.00024 0.00000 -0.00476 -0.00459 -2.01882 D88 -2.07253 0.00017 0.00000 -0.00497 -0.00484 -2.07737 D89 0.07381 0.00037 0.00000 0.00132 0.00137 0.07517 D90 2.10995 0.00012 0.00000 -0.00267 -0.00265 2.10729 D91 2.17111 0.00031 0.00000 -0.00308 -0.00298 2.16812 D92 -1.96574 0.00050 0.00000 0.00322 0.00322 -1.96252 D93 0.07040 0.00026 0.00000 -0.00077 -0.00079 0.06960 D94 -0.01639 0.00068 0.00000 0.02326 0.02326 0.00687 D95 3.11368 0.00125 0.00000 0.02158 0.02158 3.13526 D96 0.01693 -0.00098 0.00000 -0.02251 -0.02247 -0.00554 D97 -3.09444 -0.00116 0.00000 -0.02116 -0.02113 -3.11556 Item Value Threshold Converged? Maximum Force 0.021472 0.000450 NO RMS Force 0.003214 0.000300 NO Maximum Displacement 0.143707 0.001800 NO RMS Displacement 0.033751 0.001200 NO Predicted change in Energy=-4.387514D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796241 -0.642462 1.315315 2 6 0 1.065975 -1.300647 0.079707 3 6 0 1.235657 1.392962 0.151151 4 6 0 0.875308 0.726986 1.342894 5 6 0 -0.581803 -0.681897 -0.937485 6 6 0 -0.643563 0.754423 -0.925523 7 1 0 1.168755 2.499363 0.116171 8 1 0 0.979672 -2.409809 0.066377 9 6 0 2.220292 0.768849 -0.770278 10 1 0 2.069243 1.163803 -1.812128 11 1 0 3.245997 1.103387 -0.445315 12 6 0 2.169708 -0.752283 -0.768121 13 1 0 2.071358 -1.133287 -1.820801 14 1 0 3.142440 -1.157453 -0.373681 15 1 0 0.437661 -1.220788 2.178565 16 1 0 0.572660 1.304831 2.228480 17 6 0 -0.369529 1.210590 -2.304623 18 6 0 -0.263468 -1.065615 -2.347703 19 8 0 -0.140368 0.091217 -3.130864 20 1 0 -1.307531 1.334661 -0.276116 21 1 0 -1.311263 -1.298841 -0.387255 22 8 0 -0.290080 2.303268 -2.844490 23 8 0 -0.063289 -2.124519 -2.920769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425725 0.000000 3 C 2.385648 2.699894 0.000000 4 C 1.372006 2.396517 1.411959 0.000000 5 C 2.641149 2.032906 2.965355 3.050943 0.000000 6 C 3.007603 2.855928 2.257970 2.730099 1.437697 7 H 3.383457 3.801575 1.108974 2.175381 3.780881 8 H 2.171867 1.112594 3.812320 3.388195 2.536064 9 C 2.892995 2.517486 1.485952 2.505241 3.159803 10 H 3.829364 3.264828 2.145191 3.401538 3.346588 11 H 3.485558 3.287481 2.116859 2.993249 4.252238 12 C 2.497835 1.495908 2.513879 2.884458 2.757617 13 H 3.420827 2.156556 3.311937 3.860067 2.832537 14 H 2.936422 2.130204 3.227365 3.411397 3.796579 15 H 1.099200 2.192341 3.402777 2.164186 3.322571 16 H 2.162362 3.413078 2.182344 1.099892 3.911932 17 C 4.230458 3.748602 2.939508 3.884311 2.344277 18 C 3.836632 2.777586 3.812643 4.258020 1.495758 19 O 4.602611 3.701394 3.789407 4.631448 2.367167 20 H 3.296593 3.564406 2.579489 2.784825 2.242899 21 H 2.787679 2.422668 3.744661 3.446518 1.102491 22 O 5.211660 4.835083 3.482872 4.623525 3.554291 23 O 4.569430 3.310115 4.847332 5.214486 2.506677 6 7 8 9 10 6 C 0.000000 7 H 2.722947 0.000000 8 H 3.692034 4.913064 0.000000 9 C 2.868096 2.210475 3.513260 0.000000 10 H 2.883224 2.512556 4.181704 1.124391 0.000000 11 H 3.934598 2.564946 4.211960 1.126760 1.804599 12 C 3.195220 3.515264 2.204533 1.521975 2.184360 13 H 3.425751 4.214582 2.526406 2.178050 2.297107 14 H 4.277104 4.184219 2.537639 2.172162 2.934128 15 H 3.834822 4.315958 2.483724 3.978958 4.926861 16 H 3.424892 2.498817 4.317279 3.463310 4.311167 17 C 1.478208 3.144439 4.533130 3.042453 2.488443 18 C 2.340855 4.564099 3.029858 3.467361 3.270884 19 O 2.357239 4.249259 4.210934 3.406503 2.787810 20 H 1.095107 2.764491 4.401097 3.606920 3.713641 21 H 2.225185 4.564020 2.586197 4.110223 4.418450 22 O 2.491246 3.306383 5.683178 3.599828 2.816125 23 O 3.550497 5.667558 3.176822 4.267426 4.073062 11 12 13 14 15 11 H 0.000000 12 C 2.169359 0.000000 13 H 2.876535 1.123819 0.000000 14 H 2.264345 1.125146 1.800543 0.000000 15 H 4.491469 3.449992 4.321059 3.719382 0.000000 16 H 3.786356 3.970126 4.958547 4.408838 2.529717 17 C 4.067007 3.558291 3.418446 4.655114 5.163538 18 C 4.543126 2.917807 2.394498 3.937690 4.582877 19 O 4.438934 3.410351 2.847351 4.465205 5.499592 20 H 4.562536 4.085168 4.460237 5.101215 3.949870 21 H 5.151961 3.544142 3.677579 4.455967 3.106165 22 O 4.438423 4.438272 4.293512 5.464767 6.178969 23 O 5.243913 3.391636 2.597920 4.207085 5.202969 16 17 18 19 20 16 H 0.000000 17 C 4.630942 0.000000 18 C 5.221071 2.279082 0.000000 19 O 5.541104 1.410031 1.402410 0.000000 20 H 3.131934 2.238322 3.338093 3.325359 0.000000 21 H 4.143712 3.295513 2.235090 3.290995 2.635849 22 O 5.241777 1.221358 3.405419 2.235530 2.927449 23 O 6.219296 3.405345 1.220555 2.227008 4.528604 21 22 23 21 H 0.000000 22 O 4.478394 0.000000 23 O 2.942427 4.434248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337999 0.613159 -0.727386 2 6 0 1.332324 1.325397 -0.010432 3 6 0 1.410712 -1.361980 0.237125 4 6 0 2.366941 -0.753032 -0.604562 5 6 0 -0.278950 0.691187 -1.075457 6 6 0 -0.322851 -0.745834 -1.071902 7 1 0 1.328670 -2.467911 0.240108 8 1 0 1.308071 2.430854 -0.133891 9 6 0 0.981681 -0.672000 1.481276 10 1 0 -0.039669 -1.032631 1.783012 11 1 0 1.688172 -0.984550 2.301503 12 6 0 0.994615 0.845516 1.365580 13 1 0 0.000843 1.262020 1.684820 14 1 0 1.758388 1.267435 2.075924 15 1 0 2.993021 1.146854 -1.430490 16 1 0 3.041136 -1.373077 -1.213469 17 6 0 -1.480955 -1.141090 -0.242643 18 6 0 -1.430098 1.137395 -0.231034 19 8 0 -2.119560 0.015193 0.250691 20 1 0 -0.011208 -1.371338 -1.915041 21 1 0 -0.059715 1.262933 -1.992261 22 8 0 -1.964543 -2.209710 0.097810 23 8 0 -1.850424 2.222904 0.136047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2293652 0.8601627 0.6620580 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 468.9491071707 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=899367. SCF Done: E(RAM1) = -0.480864867900E-01 A.U. after 15 cycles Convg = 0.2740D-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 6 0.000192811 -0.006614945 -0.002884524 2 6 -0.015733180 0.002213217 -0.006807712 3 6 -0.019749851 -0.000008986 -0.008271573 4 6 -0.000382841 0.005357832 -0.001833518 5 6 0.013176869 -0.008186848 0.013276743 6 6 0.019179781 0.004688430 0.014786140 7 1 -0.003065816 -0.005080192 -0.002742545 8 1 -0.003586207 0.005744811 -0.003597452 9 6 0.000607065 -0.000264342 -0.000086390 10 1 -0.000060684 -0.000475508 -0.000123701 11 1 -0.000014100 0.000225308 -0.000623004 12 6 -0.000351868 0.000607931 -0.000280213 13 1 0.000453296 -0.000134962 0.000089123 14 1 -0.000121212 0.000097238 0.000206931 15 1 -0.000662160 0.000115079 -0.000349839 16 1 -0.000720304 0.000023659 -0.000465415 17 6 0.001514131 0.002415167 0.002978207 18 6 0.002104519 -0.000916682 0.002933409 19 8 0.000566555 0.001901255 -0.003033258 20 1 0.004067560 -0.000580776 -0.000231330 21 1 0.003923594 0.000888622 -0.000454862 22 8 0.000161257 -0.000464463 -0.001630224 23 8 -0.001499214 -0.001550844 -0.000854994 ------------------------------------------------------------------- Cartesian Forces: Max 0.019749851 RMS 0.005460589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012209961 RMS 0.001940721 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03836 -0.00421 0.00067 0.00200 0.00399 Eigenvalues --- 0.00671 0.00808 0.00883 0.01142 0.01240 Eigenvalues --- 0.01335 0.01577 0.01796 0.01825 0.01955 Eigenvalues --- 0.02153 0.02294 0.02586 0.02819 0.03231 Eigenvalues --- 0.03373 0.03699 0.04569 0.04879 0.05243 Eigenvalues --- 0.05709 0.05918 0.06409 0.06648 0.06722 Eigenvalues --- 0.07119 0.07366 0.08247 0.09183 0.10016 Eigenvalues --- 0.10200 0.11029 0.11108 0.15383 0.16265 Eigenvalues --- 0.22630 0.22849 0.25037 0.25911 0.26712 Eigenvalues --- 0.27482 0.27786 0.27994 0.31085 0.32268 Eigenvalues --- 0.32363 0.32994 0.33486 0.33889 0.36090 Eigenvalues --- 0.36629 0.38040 0.38126 0.43553 0.48518 Eigenvalues --- 0.68544 0.83417 1.16130 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.50529 0.35315 0.31472 0.23929 0.19720 R12 D75 D76 D67 D64 1 0.15173 0.14133 0.14022 -0.13929 0.13554 RFO step: Lambda0=7.421100955D-03 Lambda=-1.07594806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.02536586 RMS(Int)= 0.00064444 Iteration 2 RMS(Cart)= 0.00055653 RMS(Int)= 0.00033313 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00033313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69423 -0.00339 0.00000 -0.02868 -0.02834 2.66589 R2 2.59272 0.00484 0.00000 0.01305 0.01319 2.60590 R3 2.07719 -0.00012 0.00000 0.00059 0.00059 2.07777 R4 3.84164 -0.01132 0.00000 0.13836 0.13777 3.97940 R5 2.10250 -0.00026 0.00000 -0.01154 -0.01148 2.09102 R6 2.82686 0.00067 0.00000 -0.00582 -0.00572 2.82114 R7 4.57818 -0.00699 0.00000 0.03943 0.03935 4.61753 R8 2.66822 -0.00199 0.00000 -0.00968 -0.00990 2.65832 R9 4.26695 -0.01221 0.00000 -0.10752 -0.10740 4.15954 R10 2.09566 -0.00062 0.00000 -0.00462 -0.00473 2.09093 R11 2.80804 0.00123 0.00000 0.00523 0.00515 2.81319 R12 4.87453 -0.00844 0.00000 -0.12854 -0.12843 4.74610 R13 2.07849 -0.00016 0.00000 -0.00015 -0.00015 2.07835 R14 2.71685 0.00003 0.00000 -0.03265 -0.03270 2.68415 R15 4.79247 -0.00834 0.00000 0.07498 0.07515 4.86762 R16 2.82657 -0.00011 0.00000 -0.01588 -0.01569 2.81089 R17 2.08341 0.00047 0.00000 -0.00948 -0.00927 2.07413 R18 5.14562 -0.00831 0.00000 -0.12355 -0.12340 5.02222 R19 2.79341 0.00099 0.00000 0.00413 0.00402 2.79743 R20 2.06945 0.00105 0.00000 0.00156 0.00132 2.07077 R21 2.12479 -0.00004 0.00000 0.00026 0.00026 2.12505 R22 2.12927 -0.00013 0.00000 -0.00108 -0.00108 2.12819 R23 2.87612 0.00081 0.00000 -0.00017 -0.00013 2.87598 R24 2.12371 -0.00008 0.00000 0.00041 0.00041 2.12412 R25 2.12622 -0.00007 0.00000 0.00074 0.00074 2.12696 R26 2.66457 0.00093 0.00000 0.00567 0.00545 2.67002 R27 2.30803 0.00032 0.00000 0.00740 0.00740 2.31543 R28 2.65017 0.00258 0.00000 0.00931 0.00928 2.65945 R29 2.30651 0.00150 0.00000 0.00117 0.00117 2.30769 A1 2.05704 -0.00010 0.00000 0.00133 0.00174 2.05878 A2 2.09376 -0.00003 0.00000 0.00552 0.00522 2.09897 A3 2.12723 0.00011 0.00000 -0.00900 -0.00934 2.11790 A4 1.71104 -0.00091 0.00000 -0.04404 -0.04383 1.66721 A5 2.04422 -0.00055 0.00000 0.02729 0.02561 2.06983 A6 2.05054 0.00059 0.00000 0.01955 0.01849 2.06903 A7 1.55185 -0.00115 0.00000 -0.03819 -0.03781 1.51404 A8 1.77511 -0.00050 0.00000 -0.01913 -0.01893 1.75618 A9 1.99972 0.00007 0.00000 0.00997 0.00833 2.00805 A10 1.49304 0.00052 0.00000 -0.02035 -0.01966 1.47337 A11 2.23253 0.00026 0.00000 -0.02303 -0.02336 2.20917 A12 1.62750 -0.00125 0.00000 -0.00963 -0.00957 1.61794 A13 2.07351 -0.00041 0.00000 0.00761 0.00758 2.08108 A14 2.08793 0.00031 0.00000 0.00138 0.00104 2.08897 A15 1.44801 -0.00146 0.00000 -0.01616 -0.01621 1.43181 A16 1.70825 -0.00053 0.00000 0.02119 0.02136 1.72962 A17 2.02578 0.00005 0.00000 -0.00805 -0.00774 2.01805 A18 1.52863 0.00098 0.00000 -0.01768 -0.01770 1.51093 A19 2.14254 0.00045 0.00000 0.03446 0.03491 2.17745 A20 2.05842 -0.00017 0.00000 0.00315 0.00303 2.06145 A21 2.12318 0.00024 0.00000 -0.00726 -0.00727 2.11591 A22 2.09671 -0.00008 0.00000 0.00232 0.00228 2.09899 A23 1.91212 0.00047 0.00000 -0.02028 -0.02035 1.89177 A24 1.79380 -0.00138 0.00000 -0.01033 -0.01003 1.78377 A25 2.35158 0.00108 0.00000 -0.02693 -0.02711 2.32448 A26 1.84760 0.00031 0.00000 0.01309 0.01255 1.86014 A27 2.12525 -0.00067 0.00000 0.03184 0.03087 2.15612 A28 1.63822 -0.00141 0.00000 -0.01088 -0.01074 1.62748 A29 1.39850 0.00102 0.00000 -0.03680 -0.03623 1.36227 A30 2.05759 -0.00034 0.00000 0.01160 0.00974 2.06733 A31 1.82424 0.00171 0.00000 0.02923 0.02906 1.85329 A32 1.77553 -0.00201 0.00000 -0.01737 -0.01742 1.75811 A33 2.23294 0.00209 0.00000 0.03974 0.03974 2.27268 A34 1.86771 0.00020 0.00000 0.00232 0.00273 1.87044 A35 2.16557 -0.00052 0.00000 0.00422 0.00403 2.16960 A36 1.60657 -0.00195 0.00000 -0.02778 -0.02795 1.57862 A37 1.40720 0.00067 0.00000 -0.02020 -0.02018 1.38703 A38 2.09687 -0.00031 0.00000 -0.00292 -0.00314 2.09373 A39 1.91561 0.00033 0.00000 0.00102 0.00118 1.91679 A40 1.87513 0.00015 0.00000 0.00179 0.00162 1.87675 A41 1.97891 -0.00024 0.00000 0.00110 0.00111 1.98002 A42 1.86005 -0.00016 0.00000 -0.00266 -0.00266 1.85739 A43 1.92614 -0.00029 0.00000 -0.00369 -0.00373 1.92241 A44 1.90348 0.00021 0.00000 0.00237 0.00239 1.90588 A45 1.97327 0.00028 0.00000 0.00192 0.00215 1.97542 A46 1.91988 0.00005 0.00000 0.00234 0.00210 1.92198 A47 1.88304 -0.00017 0.00000 -0.00390 -0.00380 1.87923 A48 1.91816 -0.00024 0.00000 -0.00147 -0.00144 1.91671 A49 1.90887 0.00007 0.00000 0.00244 0.00228 1.91115 A50 1.85662 -0.00001 0.00000 -0.00157 -0.00153 1.85509 A51 1.90904 0.00015 0.00000 -0.00618 -0.00634 1.90270 A52 2.34693 0.00184 0.00000 0.00427 0.00433 2.35126 A53 2.02711 -0.00198 0.00000 0.00202 0.00209 2.02919 A54 1.91088 0.00012 0.00000 -0.00513 -0.00483 1.90605 A55 2.34637 -0.00034 0.00000 0.00348 0.00331 2.34969 A56 2.02534 0.00024 0.00000 0.00195 0.00178 2.02711 A57 1.88952 -0.00077 0.00000 -0.00411 -0.00422 1.88529 D1 -1.20595 0.00047 0.00000 0.01067 0.01080 -1.19515 D2 -3.12204 -0.00028 0.00000 0.05848 0.05940 -3.06265 D3 0.67418 -0.00047 0.00000 -0.03160 -0.03196 0.64221 D4 -1.64840 -0.00026 0.00000 0.01396 0.01415 -1.63425 D5 1.82878 0.00031 0.00000 -0.01207 -0.01210 1.81668 D6 -0.08731 -0.00044 0.00000 0.03574 0.03649 -0.05082 D7 -2.57427 -0.00063 0.00000 -0.05434 -0.05487 -2.62914 D8 1.38633 -0.00042 0.00000 -0.00877 -0.00875 1.37758 D9 -0.01435 -0.00004 0.00000 0.01092 0.01101 -0.00334 D10 3.02140 -0.00014 0.00000 -0.00833 -0.00819 3.01321 D11 -3.04691 0.00014 0.00000 0.03316 0.03322 -3.01369 D12 -0.01116 0.00003 0.00000 0.01391 0.01402 0.00286 D13 0.97535 0.00045 0.00000 0.00307 0.00362 0.97897 D14 2.93370 0.00033 0.00000 0.00504 0.00535 2.93905 D15 -1.12515 0.00026 0.00000 0.00200 0.00208 -1.12307 D16 0.83320 0.00014 0.00000 0.00397 0.00381 0.83701 D17 -0.68002 0.00026 0.00000 0.03421 0.03447 -0.64555 D18 -2.83161 0.00034 0.00000 0.03300 0.03323 -2.79838 D19 1.43319 0.00042 0.00000 0.03580 0.03606 1.46925 D20 1.16284 -0.00090 0.00000 -0.02230 -0.02242 1.14042 D21 -0.98875 -0.00082 0.00000 -0.02351 -0.02366 -1.01241 D22 -3.00713 -0.00075 0.00000 -0.02071 -0.02083 -3.02796 D23 3.09993 0.00031 0.00000 -0.05987 -0.05993 3.04000 D24 0.94834 0.00039 0.00000 -0.06108 -0.06117 0.88717 D25 -1.07004 0.00047 0.00000 -0.05828 -0.05834 -1.12838 D26 1.27860 -0.00067 0.00000 -0.02439 -0.02418 1.25441 D27 -0.87299 -0.00059 0.00000 -0.02560 -0.02542 -0.89842 D28 -2.89137 -0.00051 0.00000 -0.02279 -0.02259 -2.91396 D29 1.14245 -0.00067 0.00000 0.03118 0.03119 1.17364 D30 -1.89497 -0.00059 0.00000 0.05073 0.05081 -1.84416 D31 2.99612 0.00073 0.00000 0.01198 0.01183 3.00795 D32 -0.04129 0.00082 0.00000 0.03153 0.03145 -0.00985 D33 -0.61969 0.00063 0.00000 0.01200 0.01183 -0.60786 D34 2.62608 0.00072 0.00000 0.03155 0.03144 2.65752 D35 1.54191 0.00036 0.00000 0.04304 0.04333 1.58524 D36 -1.49551 0.00044 0.00000 0.06259 0.06294 -1.43257 D37 -1.06598 -0.00013 0.00000 -0.01127 -0.01084 -1.07682 D38 -3.00768 -0.00017 0.00000 -0.01701 -0.01664 -3.02432 D39 1.03738 -0.00014 0.00000 -0.00861 -0.00855 1.02883 D40 -0.90431 -0.00018 0.00000 -0.01434 -0.01435 -0.91866 D41 2.71973 -0.00093 0.00000 -0.01095 -0.01083 2.70890 D42 -1.54763 -0.00085 0.00000 -0.01258 -0.01248 -1.56011 D43 0.55690 -0.00063 0.00000 -0.00769 -0.00766 0.54924 D44 1.00393 0.00079 0.00000 -0.01257 -0.01261 0.99132 D45 3.01975 0.00086 0.00000 -0.01421 -0.01425 3.00550 D46 -1.15890 0.00108 0.00000 -0.00932 -0.00943 -1.16833 D47 -0.88356 -0.00115 0.00000 -0.00688 -0.00690 -0.89046 D48 1.13227 -0.00108 0.00000 -0.00852 -0.00855 1.12372 D49 -3.04639 -0.00085 0.00000 -0.00363 -0.00373 -3.05011 D50 0.94920 0.00054 0.00000 -0.01412 -0.01402 0.93518 D51 2.96502 0.00061 0.00000 -0.01575 -0.01567 2.94936 D52 -1.21363 0.00083 0.00000 -0.01086 -0.01085 -1.22448 D53 0.05071 0.00014 0.00000 0.00523 0.00527 0.05598 D54 0.06423 0.00003 0.00000 0.01296 0.01331 0.07754 D55 1.92501 -0.00133 0.00000 -0.00143 -0.00126 1.92375 D56 -1.78831 -0.00245 0.00000 0.00350 0.00370 -1.78461 D57 0.08845 0.00029 0.00000 -0.00133 -0.00148 0.08697 D58 0.10198 0.00018 0.00000 0.00639 0.00655 0.10853 D59 1.96276 -0.00118 0.00000 -0.00799 -0.00802 1.95474 D60 -1.75056 -0.00230 0.00000 -0.00306 -0.00306 -1.75362 D61 -1.87223 0.00137 0.00000 0.01954 0.01965 -1.85258 D62 -1.85870 0.00126 0.00000 0.02726 0.02768 -1.83102 D63 0.00208 -0.00010 0.00000 0.01288 0.01311 0.01519 D64 2.57194 -0.00122 0.00000 0.01781 0.01807 2.59001 D65 1.99523 0.00229 0.00000 -0.05159 -0.05217 1.94306 D66 2.00876 0.00218 0.00000 -0.04387 -0.04413 1.96462 D67 -2.41365 0.00082 0.00000 -0.05825 -0.05871 -2.47235 D68 0.15621 -0.00030 0.00000 -0.05332 -0.05374 0.10247 D69 -2.00356 0.00031 0.00000 0.01025 0.01030 -1.99326 D70 1.09830 0.00090 0.00000 0.02015 0.02024 1.11854 D71 0.00205 0.00038 0.00000 -0.01153 -0.01173 -0.00968 D72 3.10391 0.00097 0.00000 -0.00163 -0.00178 3.10213 D73 -2.42066 -0.00026 0.00000 0.01867 0.01886 -2.40180 D74 0.68120 0.00033 0.00000 0.02858 0.02880 0.71000 D75 2.45108 -0.00068 0.00000 0.06623 0.06606 2.51713 D76 -0.73024 -0.00009 0.00000 0.07613 0.07600 -0.65424 D77 1.90296 0.00093 0.00000 0.01558 0.01536 1.91832 D78 -1.22202 0.00030 0.00000 0.00703 0.00688 -1.21514 D79 -0.00556 -0.00020 0.00000 -0.01031 -0.01038 -0.01594 D80 -3.13053 -0.00084 0.00000 -0.01886 -0.01886 3.13379 D81 2.27850 0.00130 0.00000 0.02169 0.02168 2.30018 D82 -0.84648 0.00066 0.00000 0.01314 0.01320 -0.83328 D83 -2.60235 0.00096 0.00000 -0.01771 -0.01778 -2.62013 D84 0.55586 0.00032 0.00000 -0.02626 -0.02626 0.52960 D85 0.07971 0.00002 0.00000 -0.01878 -0.01843 0.06127 D86 2.23225 0.00010 0.00000 -0.01547 -0.01525 2.21700 D87 -2.01882 0.00000 0.00000 -0.01679 -0.01661 -2.03542 D88 -2.07737 -0.00002 0.00000 -0.01810 -0.01794 -2.09531 D89 0.07517 0.00006 0.00000 -0.01479 -0.01475 0.06042 D90 2.10729 -0.00004 0.00000 -0.01612 -0.01612 2.09118 D91 2.16812 0.00021 0.00000 -0.01415 -0.01399 2.15413 D92 -1.96252 0.00029 0.00000 -0.01085 -0.01080 -1.97332 D93 0.06960 0.00019 0.00000 -0.01217 -0.01217 0.05744 D94 0.00687 0.00044 0.00000 0.00299 0.00295 0.00982 D95 3.13526 0.00098 0.00000 0.00983 0.00971 -3.13822 D96 -0.00554 -0.00050 0.00000 0.00525 0.00529 -0.00025 D97 -3.11556 -0.00096 0.00000 -0.00270 -0.00267 -3.11823 Item Value Threshold Converged? Maximum Force 0.012210 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.130198 0.001800 NO RMS Displacement 0.025490 0.001200 NO Predicted change in Energy=-1.715916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799194 -0.653289 1.308011 2 6 0 1.110828 -1.319894 0.104400 3 6 0 1.213176 1.381348 0.125869 4 6 0 0.850102 0.724733 1.315784 5 6 0 -0.598330 -0.666282 -0.937717 6 6 0 -0.627541 0.753431 -0.904895 7 1 0 1.137096 2.483892 0.072162 8 1 0 1.000028 -2.420123 0.064385 9 6 0 2.215462 0.760120 -0.782789 10 1 0 2.063179 1.135131 -1.831948 11 1 0 3.233336 1.118901 -0.461064 12 6 0 2.191270 -0.761441 -0.761323 13 1 0 2.089922 -1.155813 -1.809015 14 1 0 3.174457 -1.147396 -0.372457 15 1 0 0.408767 -1.216098 2.168090 16 1 0 0.503763 1.303293 2.184637 17 6 0 -0.349514 1.228102 -2.279228 18 6 0 -0.279143 -1.051946 -2.338400 19 8 0 -0.135960 0.111116 -3.117718 20 1 0 -1.270965 1.342820 -0.242012 21 1 0 -1.287108 -1.300373 -0.364826 22 8 0 -0.263504 2.328988 -2.810214 23 8 0 -0.098440 -2.112480 -2.916224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410729 0.000000 3 C 2.389265 2.703265 0.000000 4 C 1.378983 2.390800 1.406720 0.000000 5 C 2.645097 2.105810 2.933523 3.018467 0.000000 6 C 2.985195 2.887781 2.201134 2.667521 1.420394 7 H 3.388717 3.804013 1.106470 2.173385 3.735660 8 H 2.169941 1.106519 3.807938 3.388008 2.575833 9 C 2.893956 2.516700 1.488678 2.503890 3.158489 10 H 3.828244 3.268572 2.148529 3.398264 3.335921 11 H 3.492181 3.282150 2.120004 2.998726 4.253909 12 C 2.496341 1.492884 2.517007 2.884756 2.796790 13 H 3.410918 2.155622 3.309025 3.852009 2.868013 14 H 2.951269 2.125021 3.238749 3.428943 3.845115 15 H 1.099511 2.182311 3.400657 2.165185 3.310979 16 H 2.164247 3.402502 2.178964 1.099813 3.852652 17 C 4.210398 3.782402 2.872277 3.823162 2.334578 18 C 3.823356 2.823311 3.771015 4.217207 1.487457 19 O 4.587582 3.739560 3.735573 4.583097 2.360198 20 H 3.266892 3.589287 2.511529 2.703273 2.230008 21 H 2.751320 2.443492 3.699166 3.390158 1.097584 22 O 5.194525 4.868070 3.420408 4.564824 3.548239 23 O 4.558415 3.348835 4.814717 5.182605 2.501173 6 7 8 9 10 6 C 0.000000 7 H 2.657645 0.000000 8 H 3.695935 4.905937 0.000000 9 C 2.845632 2.205721 3.508408 0.000000 10 H 2.871428 2.510462 4.167277 1.124526 0.000000 11 H 3.903450 2.557684 4.217636 1.126187 1.802458 12 C 3.203302 3.512572 2.202743 1.521904 2.181657 13 H 3.441984 4.206442 2.509179 2.177085 2.291215 14 H 4.283903 4.187454 2.557110 2.174088 2.928307 15 H 3.794235 4.314314 2.494964 3.984630 4.926019 16 H 3.335777 2.501495 4.313418 3.468511 4.311962 17 C 1.480338 3.052221 4.541292 3.006234 2.455564 18 C 2.331459 4.507626 3.046565 3.453485 3.244421 19 O 2.356014 4.174454 4.221779 3.376726 2.745546 20 H 1.095804 2.683190 4.405795 3.575913 3.699669 21 H 2.223694 4.515350 2.582451 4.085134 4.394150 22 O 2.499029 3.208390 5.693320 3.566101 2.792088 23 O 3.541023 5.619932 3.191443 4.261164 4.049102 11 12 13 14 15 11 H 0.000000 12 C 2.170655 0.000000 13 H 2.880745 1.124037 0.000000 14 H 2.268792 1.125538 1.799997 0.000000 15 H 4.510306 3.459118 4.318251 3.756081 0.000000 16 H 3.805825 3.973599 4.950996 4.435900 2.521236 17 C 4.019261 3.566216 3.443109 4.658019 5.131057 18 C 4.535909 2.945251 2.429713 3.975097 4.561646 19 O 4.407447 3.424901 2.876171 4.480979 5.477042 20 H 4.515180 4.084687 4.471490 5.097055 3.895915 21 H 5.128017 3.542142 3.675719 4.464194 3.049387 22 O 4.383002 4.446867 4.322598 5.463285 6.148423 23 O 5.250749 3.422232 2.632499 4.256054 5.187583 16 17 18 19 20 16 H 0.000000 17 C 4.545308 0.000000 18 C 5.159259 2.281901 0.000000 19 O 5.472248 1.412914 1.407321 0.000000 20 H 3.006634 2.238857 3.333685 3.327914 0.000000 21 H 4.060303 3.307144 2.229956 3.300887 2.646094 22 O 5.156480 1.225274 3.413733 2.242718 2.929705 23 O 6.168382 3.410028 1.221175 2.233023 4.523862 21 22 23 21 H 0.000000 22 O 4.494436 0.000000 23 O 2.929519 4.445799 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.338436 0.584580 -0.724745 2 6 0 1.394719 1.322158 0.020596 3 6 0 1.348568 -1.373221 0.221702 4 6 0 2.311460 -0.790309 -0.622049 5 6 0 -0.279794 0.686375 -1.086755 6 6 0 -0.318316 -0.733337 -1.065558 7 1 0 1.224621 -2.472727 0.221667 8 1 0 1.356768 2.420089 -0.111656 9 6 0 0.954143 -0.680886 1.479185 10 1 0 -0.079711 -1.002183 1.783282 11 1 0 1.649042 -1.032875 2.292522 12 6 0 1.024408 0.836335 1.382781 13 1 0 0.043329 1.284194 1.699587 14 1 0 1.796012 1.223376 2.105043 15 1 0 2.985646 1.091005 -1.455209 16 1 0 2.939243 -1.422741 -1.266647 17 6 0 -1.476876 -1.126637 -0.232217 18 6 0 -1.411317 1.154300 -0.242225 19 8 0 -2.109779 0.038585 0.255654 20 1 0 -0.000146 -1.372336 -1.896964 21 1 0 -0.013506 1.272553 -1.975674 22 8 0 -1.969767 -2.194999 0.109772 23 8 0 -1.822189 2.248350 0.112044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234033 0.8685528 0.6668906 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 469.4623424577 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=899367. SCF Done: E(RAM1) = -0.491489354893E-01 A.U. after 15 cycles Convg = 0.3962D-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 6 -0.000431432 -0.005253916 -0.000360433 2 6 -0.007824315 0.000684386 -0.004981757 3 6 -0.011666631 -0.000650129 -0.004357718 4 6 0.000520806 0.005896160 -0.000845005 5 6 0.006776965 -0.011081890 0.010044349 6 6 0.009846135 0.010551720 0.011270911 7 1 -0.002820678 -0.003199618 -0.002070567 8 1 -0.003124352 0.002631568 -0.002625046 9 6 0.000068735 -0.000195341 -0.000060778 10 1 0.000029994 -0.000250056 0.000009881 11 1 -0.000036778 0.000046824 -0.000186602 12 6 -0.000897686 0.000717062 -0.000861945 13 1 -0.000035929 -0.000257216 0.000068930 14 1 -0.000077351 0.000260465 0.000253892 15 1 -0.000393237 0.000071634 -0.000171607 16 1 -0.000599455 0.000026028 -0.000338119 17 6 0.002842733 0.007286424 -0.005542914 18 6 0.003469945 -0.001251355 -0.001986218 19 8 0.000193478 0.003047245 -0.000604423 20 1 0.003140726 -0.000142668 -0.000284336 21 1 0.002834336 0.000020223 0.001145588 22 8 -0.000500491 -0.009536206 0.002959408 23 8 -0.001315516 0.000578655 -0.000475492 ------------------------------------------------------------------- Cartesian Forces: Max 0.011666631 RMS 0.004171111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009885737 RMS 0.001562770 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 --- -0.04124 0.00033 0.00118 0.00284 0.00398 Eigenvalues --- 0.00669 0.00876 0.00963 0.01145 0.01299 Eigenvalues --- 0.01378 0.01575 0.01768 0.01820 0.01926 Eigenvalues --- 0.02152 0.02287 0.02647 0.02845 0.03230 Eigenvalues --- 0.03366 0.03708 0.04503 0.04858 0.05213 Eigenvalues --- 0.05688 0.05877 0.06385 0.06639 0.06711 Eigenvalues --- 0.07105 0.07373 0.08223 0.09179 0.09986 Eigenvalues --- 0.10145 0.11033 0.11091 0.15345 0.16357 Eigenvalues --- 0.22750 0.22990 0.25041 0.25908 0.26731 Eigenvalues --- 0.27474 0.27789 0.27985 0.31079 0.32267 Eigenvalues --- 0.32363 0.32994 0.33478 0.33856 0.36095 Eigenvalues --- 0.36632 0.38040 0.38125 0.43550 0.48509 Eigenvalues --- 0.68575 0.83906 1.16140 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.50279 0.34247 0.30975 0.23248 0.17645 D67 D76 D75 D64 R12 1 -0.15198 0.14770 0.14685 0.14104 0.14007 RFO step: Lambda0=2.691489628D-03 Lambda=-5.65033866D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.03054539 RMS(Int)= 0.00084256 Iteration 2 RMS(Cart)= 0.00067133 RMS(Int)= 0.00050079 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00050079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66589 0.00004 0.00000 -0.01963 -0.01932 2.64657 R2 2.60590 0.00588 0.00000 0.01882 0.01897 2.62487 R3 2.07777 -0.00003 0.00000 -0.00022 -0.00022 2.07755 R4 3.97940 -0.00712 0.00000 0.10890 0.10822 4.08762 R5 2.09102 0.00082 0.00000 -0.00902 -0.00864 2.08238 R6 2.82114 0.00010 0.00000 -0.00740 -0.00727 2.81387 R7 4.61753 -0.00453 0.00000 -0.01249 -0.01212 4.60541 R8 2.65832 -0.00098 0.00000 -0.01473 -0.01490 2.64342 R9 4.15954 -0.00748 0.00000 -0.09400 -0.09393 4.06561 R10 2.09093 -0.00001 0.00000 -0.00681 -0.00683 2.08409 R11 2.81319 0.00067 0.00000 0.00347 0.00334 2.81653 R12 4.74610 -0.00534 0.00000 -0.12833 -0.12783 4.61827 R13 2.07835 -0.00006 0.00000 -0.00053 -0.00053 2.07782 R14 2.68415 0.00525 0.00000 0.01420 0.01451 2.69867 R15 4.86762 -0.00519 0.00000 0.02024 0.01987 4.88748 R16 2.81089 0.00342 0.00000 0.00753 0.00787 2.81876 R17 2.07413 0.00097 0.00000 -0.01217 -0.01195 2.06219 R18 5.02222 -0.00552 0.00000 -0.15935 -0.15947 4.86275 R19 2.79743 0.00263 0.00000 0.02150 0.02144 2.81887 R20 2.07077 0.00036 0.00000 -0.00718 -0.00751 2.06326 R21 2.12505 -0.00010 0.00000 -0.00017 -0.00017 2.12488 R22 2.12819 -0.00007 0.00000 -0.00050 -0.00050 2.12768 R23 2.87598 0.00070 0.00000 -0.00114 -0.00113 2.87485 R24 2.12412 0.00003 0.00000 0.00041 0.00041 2.12453 R25 2.12696 -0.00007 0.00000 0.00119 0.00119 2.12815 R26 2.67002 -0.00166 0.00000 -0.01488 -0.01540 2.65462 R27 2.31543 -0.00989 0.00000 -0.01297 -0.01297 2.30246 R28 2.65945 0.00130 0.00000 0.00454 0.00428 2.66373 R29 2.30769 -0.00047 0.00000 -0.00419 -0.00419 2.30349 A1 2.05878 -0.00030 0.00000 0.00264 0.00307 2.06185 A2 2.09897 0.00013 0.00000 0.00490 0.00450 2.10348 A3 2.11790 0.00017 0.00000 -0.01087 -0.01126 2.10664 A4 1.66721 -0.00037 0.00000 -0.03676 -0.03655 1.63066 A5 2.06983 -0.00008 0.00000 0.02418 0.02149 2.09131 A6 2.06903 -0.00013 0.00000 0.01803 0.01659 2.08562 A7 1.51404 -0.00054 0.00000 -0.03448 -0.03405 1.47999 A8 1.75618 -0.00060 0.00000 -0.02773 -0.02732 1.72886 A9 2.00805 0.00048 0.00000 0.01675 0.01433 2.02238 A10 1.47337 -0.00008 0.00000 -0.03944 -0.03833 1.43504 A11 2.20917 0.00011 0.00000 -0.02707 -0.02750 2.18167 A12 1.61794 -0.00027 0.00000 0.00133 0.00133 1.61926 A13 2.08108 -0.00024 0.00000 0.01148 0.01148 2.09256 A14 2.08897 -0.00003 0.00000 0.00495 0.00443 2.09340 A15 1.43181 -0.00035 0.00000 0.00275 0.00270 1.43451 A16 1.72962 -0.00060 0.00000 0.01088 0.01113 1.74074 A17 2.01805 0.00031 0.00000 -0.00310 -0.00315 2.01490 A18 1.51093 0.00018 0.00000 -0.04919 -0.04898 1.46195 A19 2.17745 0.00000 0.00000 0.02150 0.02172 2.19917 A20 2.06145 -0.00022 0.00000 0.00157 0.00153 2.06298 A21 2.11591 0.00024 0.00000 -0.00837 -0.00851 2.10739 A22 2.09899 -0.00002 0.00000 0.00361 0.00343 2.10242 A23 1.89177 0.00022 0.00000 -0.01161 -0.01159 1.88018 A24 1.78377 -0.00052 0.00000 -0.03282 -0.03287 1.75090 A25 2.32448 0.00085 0.00000 -0.01083 -0.01123 2.31325 A26 1.86014 -0.00115 0.00000 0.00084 -0.00006 1.86009 A27 2.15612 -0.00010 0.00000 0.03411 0.03217 2.18830 A28 1.62748 -0.00023 0.00000 -0.02805 -0.02793 1.59955 A29 1.36227 0.00027 0.00000 -0.05324 -0.05187 1.31040 A30 2.06733 0.00096 0.00000 0.03414 0.03100 2.09833 A31 1.85329 0.00063 0.00000 0.01110 0.01069 1.86398 A32 1.75811 -0.00084 0.00000 -0.03494 -0.03487 1.72325 A33 2.27268 0.00104 0.00000 0.02746 0.02724 2.29992 A34 1.87044 -0.00114 0.00000 -0.01098 -0.01053 1.85991 A35 2.16960 0.00022 0.00000 0.02156 0.02091 2.19051 A36 1.57862 -0.00052 0.00000 -0.03409 -0.03378 1.54485 A37 1.38703 0.00022 0.00000 -0.03368 -0.03335 1.35368 A38 2.09373 0.00063 0.00000 0.01584 0.01496 2.10869 A39 1.91679 -0.00007 0.00000 0.00228 0.00237 1.91916 A40 1.87675 -0.00011 0.00000 0.00041 0.00033 1.87708 A41 1.98002 0.00055 0.00000 0.00238 0.00237 1.98239 A42 1.85739 0.00006 0.00000 -0.00201 -0.00201 1.85538 A43 1.92241 -0.00037 0.00000 -0.00257 -0.00254 1.91987 A44 1.90588 -0.00009 0.00000 -0.00072 -0.00076 1.90512 A45 1.97542 0.00069 0.00000 0.00426 0.00453 1.97995 A46 1.92198 -0.00032 0.00000 -0.00043 -0.00062 1.92136 A47 1.87923 -0.00023 0.00000 -0.00476 -0.00476 1.87448 A48 1.91671 -0.00009 0.00000 0.00308 0.00302 1.91974 A49 1.91115 -0.00027 0.00000 -0.00405 -0.00416 1.90698 A50 1.85509 0.00019 0.00000 0.00154 0.00159 1.85668 A51 1.90270 0.00134 0.00000 0.00708 0.00713 1.90983 A52 2.35126 0.00105 0.00000 0.00016 0.00014 2.35140 A53 2.02919 -0.00239 0.00000 -0.00722 -0.00725 2.02195 A54 1.90605 0.00020 0.00000 0.00066 0.00127 1.90733 A55 2.34969 0.00046 0.00000 0.00546 0.00510 2.35478 A56 2.02711 -0.00065 0.00000 -0.00574 -0.00610 2.02101 A57 1.88529 0.00074 0.00000 0.00243 0.00220 1.88750 D1 -1.19515 0.00024 0.00000 0.01117 0.01108 -1.18407 D2 -3.06265 -0.00006 0.00000 0.07794 0.07861 -2.98403 D3 0.64221 -0.00072 0.00000 -0.03836 -0.03871 0.60350 D4 -1.63425 -0.00044 0.00000 0.01016 0.01063 -1.62363 D5 1.81668 0.00027 0.00000 -0.01817 -0.01843 1.79825 D6 -0.05082 -0.00003 0.00000 0.04860 0.04910 -0.00172 D7 -2.62914 -0.00068 0.00000 -0.06770 -0.06823 -2.69737 D8 1.37758 -0.00041 0.00000 -0.01918 -0.01889 1.35869 D9 -0.00334 0.00001 0.00000 0.00774 0.00774 0.00440 D10 3.01321 0.00001 0.00000 -0.02105 -0.02092 2.99229 D11 -3.01369 -0.00003 0.00000 0.03617 0.03607 -2.97762 D12 0.00286 -0.00002 0.00000 0.00738 0.00741 0.01027 D13 0.97897 0.00026 0.00000 0.00873 0.00890 0.98787 D14 2.93905 -0.00118 0.00000 -0.00934 -0.00931 2.92974 D15 -1.12307 0.00064 0.00000 0.00621 0.00608 -1.11699 D16 0.83701 -0.00080 0.00000 -0.01186 -0.01214 0.82487 D17 -0.64555 0.00052 0.00000 0.04572 0.04602 -0.59953 D18 -2.79838 0.00038 0.00000 0.03895 0.03926 -2.75913 D19 1.46925 0.00046 0.00000 0.04000 0.04034 1.50959 D20 1.14042 -0.00032 0.00000 -0.00864 -0.00868 1.13173 D21 -1.01241 -0.00046 0.00000 -0.01540 -0.01545 -1.02786 D22 -3.02796 -0.00039 0.00000 -0.01435 -0.01437 -3.04233 D23 3.04000 0.00005 0.00000 -0.06890 -0.06903 2.97097 D24 0.88717 -0.00009 0.00000 -0.07567 -0.07580 0.81137 D25 -1.12838 -0.00001 0.00000 -0.07461 -0.07471 -1.20310 D26 1.25441 -0.00032 0.00000 -0.01078 -0.01087 1.24355 D27 -0.89842 -0.00047 0.00000 -0.01754 -0.01763 -0.91605 D28 -2.91396 -0.00039 0.00000 -0.01649 -0.01655 -2.93052 D29 1.17364 -0.00022 0.00000 0.03226 0.03234 1.20598 D30 -1.84416 -0.00024 0.00000 0.06165 0.06180 -1.78236 D31 3.00795 0.00047 0.00000 -0.01236 -0.01253 2.99543 D32 -0.00985 0.00045 0.00000 0.01703 0.01693 0.00709 D33 -0.60786 0.00064 0.00000 0.01797 0.01779 -0.59007 D34 2.65752 0.00062 0.00000 0.04736 0.04726 2.70478 D35 1.58524 0.00042 0.00000 0.04606 0.04618 1.63142 D36 -1.43257 0.00040 0.00000 0.07545 0.07564 -1.35692 D37 -1.07682 -0.00034 0.00000 -0.00171 -0.00133 -1.07815 D38 -3.02432 0.00102 0.00000 0.02024 0.02026 -3.00406 D39 1.02883 -0.00052 0.00000 0.00527 0.00522 1.03406 D40 -0.91866 0.00084 0.00000 0.02722 0.02682 -0.89185 D41 2.70890 -0.00034 0.00000 -0.00705 -0.00690 2.70199 D42 -1.56011 -0.00037 0.00000 -0.00801 -0.00787 -1.56798 D43 0.54924 -0.00020 0.00000 -0.00715 -0.00710 0.54214 D44 0.99132 0.00034 0.00000 -0.01636 -0.01634 0.97498 D45 3.00550 0.00031 0.00000 -0.01732 -0.01730 2.98820 D46 -1.16833 0.00048 0.00000 -0.01646 -0.01654 -1.18487 D47 -0.89046 -0.00033 0.00000 0.02596 0.02586 -0.86460 D48 1.12372 -0.00035 0.00000 0.02500 0.02490 1.14862 D49 -3.05011 -0.00019 0.00000 0.02586 0.02566 -3.02445 D50 0.93518 0.00018 0.00000 -0.03061 -0.03066 0.90452 D51 2.94936 0.00016 0.00000 -0.03157 -0.03162 2.91774 D52 -1.22448 0.00032 0.00000 -0.03071 -0.03085 -1.25533 D53 0.05598 0.00000 0.00000 -0.00504 -0.00506 0.05092 D54 0.07754 0.00012 0.00000 -0.00019 0.00005 0.07759 D55 1.92375 -0.00113 0.00000 -0.04396 -0.04388 1.87987 D56 -1.78461 -0.00148 0.00000 0.00464 0.00496 -1.77965 D57 0.08697 -0.00004 0.00000 -0.01242 -0.01246 0.07451 D58 0.10853 0.00008 0.00000 -0.00757 -0.00736 0.10117 D59 1.95474 -0.00117 0.00000 -0.05135 -0.05129 1.90345 D60 -1.75362 -0.00151 0.00000 -0.00274 -0.00245 -1.75607 D61 -1.85258 0.00102 0.00000 0.03698 0.03707 -1.81551 D62 -1.83102 0.00114 0.00000 0.04183 0.04217 -1.78885 D63 0.01519 -0.00011 0.00000 -0.00195 -0.00175 0.01344 D64 2.59001 -0.00046 0.00000 0.04666 0.04709 2.63710 D65 1.94306 0.00112 0.00000 -0.07220 -0.07281 1.87025 D66 1.96462 0.00124 0.00000 -0.06734 -0.06771 1.89691 D67 -2.47235 -0.00001 0.00000 -0.11112 -0.11164 -2.58399 D68 0.10247 -0.00036 0.00000 -0.06251 -0.06279 0.03967 D69 -1.99326 0.00056 0.00000 0.02858 0.02827 -1.96499 D70 1.11854 0.00098 0.00000 0.04526 0.04492 1.16347 D71 -0.00968 0.00016 0.00000 0.00227 0.00213 -0.00755 D72 3.10213 0.00058 0.00000 0.01895 0.01878 3.12091 D73 -2.40180 -0.00021 0.00000 0.02801 0.02789 -2.37391 D74 0.71000 0.00020 0.00000 0.04469 0.04454 0.75455 D75 2.51713 -0.00034 0.00000 0.10572 0.10653 2.62366 D76 -0.65424 0.00008 0.00000 0.12240 0.12318 -0.53107 D77 1.91832 -0.00002 0.00000 -0.00460 -0.00443 1.91388 D78 -1.21514 -0.00025 0.00000 -0.00848 -0.00836 -1.22350 D79 -0.01594 -0.00001 0.00000 0.00083 0.00064 -0.01529 D80 3.13379 -0.00024 0.00000 -0.00304 -0.00329 3.13051 D81 2.30018 0.00057 0.00000 0.01287 0.01347 2.31365 D82 -0.83328 0.00034 0.00000 0.00900 0.00955 -0.82373 D83 -2.62013 0.00044 0.00000 -0.04801 -0.04827 -2.66840 D84 0.52960 0.00022 0.00000 -0.05188 -0.05220 0.47740 D85 0.06127 -0.00007 0.00000 -0.02398 -0.02377 0.03750 D86 2.21700 -0.00006 0.00000 -0.01917 -0.01902 2.19798 D87 -2.03542 -0.00004 0.00000 -0.01788 -0.01778 -2.05320 D88 -2.09531 -0.00010 0.00000 -0.02673 -0.02665 -2.12197 D89 0.06042 -0.00009 0.00000 -0.02193 -0.02190 0.03852 D90 2.09118 -0.00007 0.00000 -0.02064 -0.02066 2.07051 D91 2.15413 0.00010 0.00000 -0.02242 -0.02234 2.13179 D92 -1.97332 0.00011 0.00000 -0.01761 -0.01759 -1.99091 D93 0.05744 0.00013 0.00000 -0.01632 -0.01635 0.04109 D94 0.00982 0.00012 0.00000 0.00069 0.00078 0.01060 D95 -3.13822 0.00031 0.00000 0.00378 0.00390 -3.13432 D96 -0.00025 -0.00016 0.00000 -0.00181 -0.00178 -0.00204 D97 -3.11823 -0.00051 0.00000 -0.01523 -0.01507 -3.13330 Item Value Threshold Converged? Maximum Force 0.009886 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.159116 0.001800 NO RMS Displacement 0.030609 0.001200 NO Predicted change in Energy=-1.905527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809661 -0.667434 1.306308 2 6 0 1.147695 -1.339130 0.124798 3 6 0 1.184694 1.371054 0.111988 4 6 0 0.831610 0.721399 1.299434 5 6 0 -0.619589 -0.659175 -0.920797 6 6 0 -0.627103 0.768276 -0.879320 7 1 0 1.078628 2.465871 0.031896 8 1 0 0.997297 -2.428291 0.051358 9 6 0 2.188680 0.756384 -0.802136 10 1 0 2.025157 1.121427 -1.853024 11 1 0 3.204248 1.130661 -0.491918 12 6 0 2.187060 -0.764653 -0.773496 13 1 0 2.063050 -1.168592 -1.815322 14 1 0 3.187524 -1.130414 -0.408059 15 1 0 0.393369 -1.218006 2.162015 16 1 0 0.441977 1.293958 2.153447 17 6 0 -0.297698 1.235518 -2.257107 18 6 0 -0.267084 -1.042405 -2.318584 19 8 0 -0.080542 0.123840 -3.088000 20 1 0 -1.237581 1.380096 -0.212169 21 1 0 -1.249342 -1.312226 -0.314342 22 8 0 -0.179304 2.326150 -2.787225 23 8 0 -0.102333 -2.097570 -2.906237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400503 0.000000 3 C 2.392171 2.710467 0.000000 4 C 1.389023 2.392793 1.398838 0.000000 5 C 2.646284 2.163076 2.905840 2.990215 0.000000 6 C 2.983709 2.932460 2.151428 2.622405 1.428073 7 H 3.393238 3.806762 1.102856 2.170450 3.682047 8 H 2.170421 1.101946 3.804447 3.392004 2.586345 9 C 2.893870 2.516751 1.490445 2.501891 3.147103 10 H 3.828685 3.276593 2.151735 3.394491 3.321787 11 H 3.492965 3.272555 2.121577 3.000975 4.243722 12 C 2.496450 1.489038 2.519932 2.888361 2.812490 13 H 3.400987 2.151981 3.306937 3.845805 2.873366 14 H 2.967766 2.118585 3.246400 3.448923 3.870281 15 H 1.099392 2.175760 3.395885 2.167347 3.292735 16 H 2.167924 3.398030 2.173736 1.099535 3.793761 17 C 4.188722 3.793606 2.797940 3.766781 2.340769 18 C 3.799977 2.838971 3.720231 4.172311 1.491621 19 O 4.552858 3.737769 3.660094 4.520915 2.366528 20 H 3.269457 3.632805 2.443885 2.645822 2.245593 21 H 2.698473 2.437079 3.647777 3.327200 1.091262 22 O 5.166876 4.865705 3.343372 4.505325 3.548178 23 O 4.541206 3.365259 4.774669 5.148446 2.505694 6 7 8 9 10 6 C 0.000000 7 H 2.573259 0.000000 8 H 3.704441 4.894877 0.000000 9 C 2.816865 2.202310 3.505710 0.000000 10 H 2.847332 2.501274 4.157363 1.124438 0.000000 11 H 3.867900 2.564260 4.222785 1.125920 1.800819 12 C 3.206334 3.509068 2.205360 1.521307 2.179195 13 H 3.444486 4.194118 2.491418 2.178959 2.290643 14 H 4.287014 4.192167 2.587014 2.170943 2.917157 15 H 3.773115 4.310213 2.506869 3.988426 4.925060 16 H 3.258366 2.505930 4.310719 3.474971 4.311384 17 C 1.491684 2.940676 4.519903 2.920374 2.360499 18 C 2.340867 4.432121 3.022576 3.400887 3.186422 19 O 2.364804 4.069709 4.186965 3.282477 2.637103 20 H 1.091831 2.569688 4.423566 3.532186 3.661253 21 H 2.243852 4.451218 2.535098 4.041916 4.360339 22 O 2.503517 3.090203 5.660977 3.465846 2.680250 23 O 3.549204 5.554483 3.172685 4.221497 3.999677 11 12 13 14 15 11 H 0.000000 12 C 2.169371 0.000000 13 H 2.887957 1.124254 0.000000 14 H 2.262690 1.126168 1.801746 0.000000 15 H 4.523343 3.469881 4.313871 3.797401 0.000000 16 H 3.828154 3.981229 4.944002 4.469555 2.512449 17 C 3.923075 3.517927 3.398243 4.600368 5.101568 18 C 4.484313 2.913291 2.387199 3.948692 4.532416 19 O 4.306178 3.359816 2.808038 4.408570 5.439467 20 H 4.457613 4.079607 4.467669 5.091422 3.879031 21 H 5.082685 3.509916 3.639438 4.441578 2.973167 22 O 4.259818 4.382675 4.264501 5.379944 6.114244 23 O 5.213817 3.400966 2.596532 4.242575 5.167836 16 17 18 19 20 16 H 0.000000 17 C 4.472530 0.000000 18 C 5.095137 2.278958 0.000000 19 O 5.395829 1.404767 1.409584 0.000000 20 H 2.902495 2.255228 3.353708 3.344745 0.000000 21 H 3.967712 3.342299 2.248248 3.334900 2.694286 22 O 5.085436 1.218409 3.402131 2.224947 2.940388 23 O 6.115483 3.401325 1.218955 2.228940 4.543230 21 22 23 21 H 0.000000 22 O 4.527463 0.000000 23 O 2.941141 4.425990 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350668 0.576589 -0.676553 2 6 0 1.434163 1.324059 0.073591 3 6 0 1.293486 -1.379526 0.205749 4 6 0 2.279468 -0.808810 -0.605960 5 6 0 -0.255829 0.691311 -1.119077 6 6 0 -0.296250 -0.735955 -1.093172 7 1 0 1.120352 -2.468332 0.177169 8 1 0 1.365322 2.413985 -0.073400 9 6 0 0.880974 -0.698378 1.465629 10 1 0 -0.167430 -0.999135 1.739043 11 1 0 1.544793 -1.080190 2.291014 12 6 0 0.987139 0.817830 1.400669 13 1 0 0.003272 1.284387 1.680451 14 1 0 1.734895 1.170984 2.165128 15 1 0 3.002000 1.068358 -1.413162 16 1 0 2.880268 -1.437540 -1.278800 17 6 0 -1.456637 -1.113046 -0.235021 18 6 0 -1.380494 1.164491 -0.261078 19 8 0 -2.075405 0.050423 0.251638 20 1 0 0.044181 -1.394643 -1.894629 21 1 0 0.088252 1.298537 -1.957967 22 8 0 -1.954597 -2.167267 0.118783 23 8 0 -1.799502 2.255870 0.084142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244768 0.8854162 0.6780129 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0094921129 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=899367. SCF Done: E(RAM1) = -0.499838849541E-01 A.U. after 15 cycles Convg = 0.4547D-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 6 -0.000604924 -0.001631304 -0.000069452 2 6 -0.005621194 0.002427050 -0.002428984 3 6 -0.004742118 -0.000165526 -0.004177826 4 6 0.000562498 0.000583156 0.002044777 5 6 0.006084087 0.007977529 -0.000464272 6 6 0.007892291 -0.009055434 -0.001153810 7 1 -0.001266851 -0.000220587 -0.000782901 8 1 -0.001164177 0.000062890 -0.001101917 9 6 0.000936299 0.000214167 0.000776798 10 1 0.001042811 -0.000000238 0.000051003 11 1 -0.000005759 0.000049958 0.000054419 12 6 0.000842623 -0.000115748 0.000015926 13 1 0.000756790 -0.000070756 0.000050482 14 1 0.000061345 0.000049393 -0.000125073 15 1 0.000178723 -0.000120211 0.000155076 16 1 -0.000027916 0.000025109 0.000139408 17 6 -0.003156107 -0.002877886 0.006371774 18 6 -0.001840379 0.003661570 0.004898378 19 8 0.000369652 -0.002766304 -0.000672064 20 1 -0.000273506 -0.000066050 -0.000518163 21 1 0.000008678 -0.000214574 0.000594061 22 8 0.000241291 0.006009603 -0.001972159 23 8 -0.000274157 -0.003755806 -0.001685482 ------------------------------------------------------------------- Cartesian Forces: Max 0.009055434 RMS 0.002724825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006953324 RMS 0.001094671 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 --- -0.04039 -0.00080 0.00125 0.00319 0.00392 Eigenvalues --- 0.00599 0.00716 0.00891 0.01148 0.01276 Eigenvalues --- 0.01379 0.01570 0.01771 0.01845 0.02060 Eigenvalues --- 0.02224 0.02285 0.02668 0.02810 0.03230 Eigenvalues --- 0.03391 0.03712 0.04645 0.04804 0.05224 Eigenvalues --- 0.05630 0.05853 0.06341 0.06631 0.06695 Eigenvalues --- 0.07128 0.07373 0.08171 0.09195 0.09941 Eigenvalues --- 0.10052 0.10995 0.11066 0.15297 0.16546 Eigenvalues --- 0.22768 0.23492 0.25013 0.25892 0.26722 Eigenvalues --- 0.27493 0.27791 0.27971 0.31051 0.32267 Eigenvalues --- 0.32362 0.32987 0.33440 0.33758 0.36092 Eigenvalues --- 0.36633 0.38038 0.38112 0.43547 0.48527 Eigenvalues --- 0.68553 0.84241 1.16190 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.50358 0.35242 0.30986 0.23133 0.18233 D76 D67 D75 R12 D64 1 0.14907 -0.14511 0.14435 0.14160 0.13421 RFO step: Lambda0=3.550358798D-04 Lambda=-3.53051986D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.04938768 RMS(Int)= 0.00150374 Iteration 2 RMS(Cart)= 0.00176388 RMS(Int)= 0.00049772 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00049772 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64657 -0.00079 0.00000 -0.01019 -0.00984 2.63673 R2 2.62487 -0.00046 0.00000 0.00656 0.00691 2.63178 R3 2.07755 0.00011 0.00000 0.00013 0.00013 2.07768 R4 4.08762 -0.00238 0.00000 0.07713 0.07621 4.16383 R5 2.08238 0.00064 0.00000 -0.00180 -0.00091 2.08147 R6 2.81387 0.00130 0.00000 -0.00130 -0.00162 2.81225 R7 4.60541 -0.00160 0.00000 -0.02499 -0.02572 4.57969 R8 2.64342 0.00113 0.00000 0.01170 0.01169 2.65511 R9 4.06561 -0.00202 0.00000 -0.10078 -0.10088 3.96473 R10 2.08409 0.00018 0.00000 -0.00258 -0.00260 2.08149 R11 2.81653 0.00060 0.00000 0.00183 0.00213 2.81866 R12 4.61827 -0.00153 0.00000 -0.13303 -0.13207 4.48620 R13 2.07782 0.00013 0.00000 -0.00092 -0.00092 2.07690 R14 2.69867 -0.00695 0.00000 -0.04674 -0.04656 2.65211 R15 4.88748 -0.00142 0.00000 0.02423 0.02396 4.91145 R16 2.81876 -0.00344 0.00000 -0.02301 -0.02300 2.79575 R17 2.06219 0.00107 0.00000 -0.00061 0.00041 2.06259 R18 4.86275 -0.00107 0.00000 -0.14889 -0.14865 4.71410 R19 2.81887 -0.00340 0.00000 -0.00695 -0.00669 2.81219 R20 2.06326 0.00051 0.00000 0.01046 0.00980 2.07307 R21 2.12488 -0.00020 0.00000 -0.00229 -0.00229 2.12259 R22 2.12768 0.00003 0.00000 0.00008 0.00008 2.12776 R23 2.87485 0.00008 0.00000 0.00111 0.00107 2.87592 R24 2.12453 -0.00010 0.00000 -0.00074 -0.00074 2.12379 R25 2.12815 0.00000 0.00000 0.00045 0.00045 2.12860 R26 2.65462 0.00202 0.00000 0.01065 0.01036 2.66498 R27 2.30246 0.00626 0.00000 0.00531 0.00531 2.30777 R28 2.66373 -0.00090 0.00000 0.00036 -0.00009 2.66364 R29 2.30349 0.00403 0.00000 0.00596 0.00596 2.30945 A1 2.06185 -0.00031 0.00000 -0.00429 -0.00420 2.05765 A2 2.10348 0.00011 0.00000 0.00381 0.00382 2.10730 A3 2.10664 0.00015 0.00000 -0.00109 -0.00127 2.10537 A4 1.63066 -0.00020 0.00000 -0.03909 -0.03926 1.59140 A5 2.09131 -0.00034 0.00000 0.01349 0.01251 2.10382 A6 2.08562 0.00072 0.00000 0.00813 0.00801 2.09363 A7 1.47999 -0.00081 0.00000 -0.06546 -0.06477 1.41522 A8 1.72886 0.00043 0.00000 0.01266 0.01258 1.74144 A9 2.02238 -0.00056 0.00000 0.00145 0.00106 2.02344 A10 1.43504 0.00020 0.00000 -0.00291 -0.00183 1.43321 A11 2.18167 0.00089 0.00000 0.02280 0.02123 2.20290 A12 1.61926 -0.00048 0.00000 0.00865 0.00811 1.62738 A13 2.09256 -0.00022 0.00000 0.00543 0.00631 2.09888 A14 2.09340 0.00053 0.00000 -0.01322 -0.01422 2.07918 A15 1.43451 -0.00074 0.00000 0.01835 0.01825 1.45276 A16 1.74074 0.00045 0.00000 0.04282 0.04362 1.78437 A17 2.01490 -0.00045 0.00000 -0.00037 -0.00047 2.01442 A18 1.46195 0.00025 0.00000 -0.05469 -0.05440 1.40755 A19 2.19917 0.00073 0.00000 0.05728 0.05769 2.25686 A20 2.06298 -0.00057 0.00000 -0.00376 -0.00411 2.05887 A21 2.10739 0.00013 0.00000 -0.00059 -0.00048 2.10692 A22 2.10242 0.00036 0.00000 0.00139 0.00137 2.10379 A23 1.88018 0.00064 0.00000 -0.00939 -0.01002 1.87015 A24 1.75090 -0.00015 0.00000 0.00348 0.00365 1.75455 A25 2.31325 0.00091 0.00000 -0.00865 -0.01027 2.30297 A26 1.86009 0.00122 0.00000 0.01358 0.01374 1.87383 A27 2.18830 -0.00063 0.00000 0.01544 0.01511 2.20341 A28 1.59955 -0.00093 0.00000 -0.02597 -0.02552 1.57403 A29 1.31040 0.00013 0.00000 -0.02499 -0.02403 1.28637 A30 2.09833 -0.00094 0.00000 0.00450 0.00257 2.10090 A31 1.86398 0.00088 0.00000 0.02203 0.02123 1.88522 A32 1.72325 -0.00021 0.00000 0.04235 0.04206 1.76531 A33 2.29992 0.00099 0.00000 0.03922 0.03833 2.33825 A34 1.85991 0.00146 0.00000 0.00712 0.00636 1.86627 A35 2.19051 -0.00048 0.00000 0.00445 0.00408 2.19459 A36 1.54485 -0.00088 0.00000 0.03580 0.03470 1.57954 A37 1.35368 0.00002 0.00000 -0.04740 -0.04671 1.30697 A38 2.10869 -0.00142 0.00000 -0.02969 -0.02920 2.07949 A39 1.91916 0.00073 0.00000 0.01430 0.01435 1.93350 A40 1.87708 0.00003 0.00000 -0.00379 -0.00372 1.87336 A41 1.98239 -0.00069 0.00000 -0.00620 -0.00636 1.97602 A42 1.85538 -0.00035 0.00000 -0.00525 -0.00527 1.85011 A43 1.91987 -0.00049 0.00000 -0.00282 -0.00278 1.91709 A44 1.90512 0.00080 0.00000 0.00367 0.00373 1.90885 A45 1.97995 -0.00054 0.00000 0.00242 0.00159 1.98154 A46 1.92136 0.00066 0.00000 0.00208 0.00236 1.92372 A47 1.87448 0.00000 0.00000 -0.00279 -0.00257 1.87191 A48 1.91974 -0.00043 0.00000 0.00141 0.00148 1.92122 A49 1.90698 0.00063 0.00000 -0.00199 -0.00156 1.90543 A50 1.85668 -0.00030 0.00000 -0.00154 -0.00168 1.85500 A51 1.90983 -0.00101 0.00000 -0.01092 -0.01079 1.89904 A52 2.35140 -0.00055 0.00000 -0.00977 -0.00985 2.34155 A53 2.02195 0.00156 0.00000 0.02072 0.02063 2.04258 A54 1.90733 -0.00005 0.00000 -0.00478 -0.00505 1.90228 A55 2.35478 -0.00057 0.00000 0.00415 0.00422 2.35900 A56 2.02101 0.00062 0.00000 0.00081 0.00088 2.02189 A57 1.88750 -0.00163 0.00000 -0.00533 -0.00604 1.88146 D1 -1.18407 0.00037 0.00000 0.00707 0.00739 -1.17668 D2 -2.98403 0.00030 0.00000 0.05845 0.05917 -2.92486 D3 0.60350 0.00089 0.00000 0.00015 0.00006 0.60357 D4 -1.62363 0.00012 0.00000 0.01249 0.01303 -1.61059 D5 1.79825 0.00009 0.00000 -0.00411 -0.00391 1.79434 D6 -0.00172 0.00002 0.00000 0.04728 0.04787 0.04615 D7 -2.69737 0.00061 0.00000 -0.01102 -0.01124 -2.70861 D8 1.35869 -0.00017 0.00000 0.00132 0.00173 1.36042 D9 0.00440 0.00006 0.00000 0.00306 0.00357 0.00797 D10 2.99229 -0.00049 0.00000 -0.01858 -0.01828 2.97400 D11 -2.97762 0.00035 0.00000 0.01379 0.01438 -2.96324 D12 0.01027 -0.00020 0.00000 -0.00785 -0.00748 0.00279 D13 0.98787 0.00066 0.00000 0.06157 0.06119 1.04906 D14 2.92974 0.00214 0.00000 0.07490 0.07453 3.00427 D15 -1.11699 -0.00011 0.00000 0.05978 0.05966 -1.05733 D16 0.82487 0.00138 0.00000 0.07312 0.07300 0.89787 D17 -0.59953 -0.00093 0.00000 0.03038 0.03040 -0.56913 D18 -2.75913 -0.00049 0.00000 0.02517 0.02547 -2.73365 D19 1.50959 -0.00048 0.00000 0.02746 0.02766 1.53726 D20 1.13173 -0.00073 0.00000 -0.00597 -0.00631 1.12543 D21 -1.02786 -0.00028 0.00000 -0.01118 -0.01123 -1.03910 D22 -3.04233 -0.00027 0.00000 -0.00889 -0.00905 -3.05138 D23 2.97097 -0.00040 0.00000 -0.02860 -0.02883 2.94213 D24 0.81137 0.00004 0.00000 -0.03381 -0.03376 0.77761 D25 -1.20310 0.00005 0.00000 -0.03152 -0.03157 -1.23467 D26 1.24355 -0.00077 0.00000 -0.03951 -0.04011 1.20344 D27 -0.91605 -0.00033 0.00000 -0.04471 -0.04504 -0.96109 D28 -2.93052 -0.00032 0.00000 -0.04243 -0.04285 -2.97337 D29 1.20598 -0.00075 0.00000 0.01674 0.01672 1.22270 D30 -1.78236 -0.00018 0.00000 0.03849 0.03870 -1.74366 D31 2.99543 -0.00063 0.00000 -0.01520 -0.01528 2.98015 D32 0.00709 -0.00006 0.00000 0.00656 0.00670 0.01379 D33 -0.59007 -0.00108 0.00000 -0.03609 -0.03619 -0.62626 D34 2.70478 -0.00051 0.00000 -0.01434 -0.01421 2.69057 D35 1.63142 -0.00053 0.00000 0.03959 0.03956 1.67097 D36 -1.35692 0.00004 0.00000 0.06135 0.06154 -1.29538 D37 -1.07815 -0.00018 0.00000 0.04139 0.04145 -1.03671 D38 -3.00406 -0.00192 0.00000 0.01158 0.01091 -2.99315 D39 1.03406 0.00032 0.00000 0.03664 0.03657 1.07063 D40 -0.89185 -0.00142 0.00000 0.00682 0.00603 -0.88582 D41 2.70199 0.00031 0.00000 0.06889 0.06876 2.77075 D42 -1.56798 0.00029 0.00000 0.06804 0.06793 -1.50005 D43 0.54214 0.00089 0.00000 0.06612 0.06606 0.60820 D44 0.97498 0.00046 0.00000 0.03601 0.03676 1.01175 D45 2.98820 0.00045 0.00000 0.03517 0.03593 3.02413 D46 -1.18487 0.00105 0.00000 0.03324 0.03407 -1.15080 D47 -0.86460 -0.00008 0.00000 0.05049 0.05072 -0.81388 D48 1.14862 -0.00009 0.00000 0.04965 0.04988 1.19850 D49 -3.02445 0.00050 0.00000 0.04772 0.04802 -2.97643 D50 0.90452 0.00036 0.00000 0.01043 0.00956 0.91409 D51 2.91774 0.00034 0.00000 0.00959 0.00873 2.92647 D52 -1.25533 0.00094 0.00000 0.00766 0.00686 -1.24847 D53 0.05092 0.00003 0.00000 -0.05504 -0.05476 -0.00384 D54 0.07759 0.00001 0.00000 -0.07526 -0.07607 0.00152 D55 1.87987 0.00071 0.00000 0.00345 0.00381 1.88368 D56 -1.77965 -0.00047 0.00000 -0.04034 -0.04008 -1.81973 D57 0.07451 -0.00011 0.00000 -0.09049 -0.09011 -0.01560 D58 0.10117 -0.00012 0.00000 -0.11071 -0.11141 -0.01024 D59 1.90345 0.00057 0.00000 -0.03200 -0.03154 1.87191 D60 -1.75607 -0.00061 0.00000 -0.07579 -0.07543 -1.83150 D61 -1.81551 -0.00058 0.00000 -0.06089 -0.06051 -1.87602 D62 -1.78885 -0.00060 0.00000 -0.08111 -0.08182 -1.87066 D63 0.01344 0.00010 0.00000 -0.00240 -0.00194 0.01149 D64 2.63710 -0.00108 0.00000 -0.04619 -0.04584 2.59126 D65 1.87025 0.00026 0.00000 -0.12280 -0.12274 1.74751 D66 1.89691 0.00024 0.00000 -0.14303 -0.14405 1.75287 D67 -2.58399 0.00094 0.00000 -0.06431 -0.06417 -2.64816 D68 0.03967 -0.00025 0.00000 -0.10810 -0.10807 -0.06839 D69 -1.96499 -0.00074 0.00000 0.03729 0.03746 -1.92753 D70 1.16347 -0.00023 0.00000 0.05629 0.05633 1.21980 D71 -0.00755 0.00029 0.00000 0.03273 0.03239 0.02484 D72 3.12091 0.00080 0.00000 0.05173 0.05126 -3.11101 D73 -2.37391 -0.00070 0.00000 0.04937 0.05057 -2.32334 D74 0.75455 -0.00020 0.00000 0.06837 0.06945 0.82399 D75 2.62366 -0.00042 0.00000 0.09469 0.09466 2.71832 D76 -0.53107 0.00008 0.00000 0.11369 0.11353 -0.41753 D77 1.91388 0.00083 0.00000 0.01304 0.01279 1.92668 D78 -1.22350 0.00056 0.00000 0.00144 0.00141 -1.22210 D79 -0.01529 -0.00044 0.00000 -0.02858 -0.02887 -0.04416 D80 3.13051 -0.00071 0.00000 -0.04018 -0.04025 3.09025 D81 2.31365 0.00065 0.00000 0.02899 0.02903 2.34269 D82 -0.82373 0.00038 0.00000 0.01740 0.01765 -0.80609 D83 -2.66840 0.00039 0.00000 0.00116 0.00059 -2.66782 D84 0.47740 0.00013 0.00000 -0.01043 -0.01080 0.46659 D85 0.03750 -0.00014 0.00000 -0.06307 -0.06303 -0.02553 D86 2.19798 0.00002 0.00000 -0.05750 -0.05763 2.14035 D87 -2.05320 -0.00022 0.00000 -0.05971 -0.05972 -2.11292 D88 -2.12197 -0.00022 0.00000 -0.07515 -0.07507 -2.19703 D89 0.03852 -0.00007 0.00000 -0.06958 -0.06967 -0.03115 D90 2.07051 -0.00030 0.00000 -0.07180 -0.07175 1.99876 D91 2.13179 0.00002 0.00000 -0.06934 -0.06929 2.06250 D92 -1.99091 0.00017 0.00000 -0.06377 -0.06389 -2.05480 D93 0.04109 -0.00007 0.00000 -0.06599 -0.06597 -0.02489 D94 0.01060 0.00061 0.00000 0.04924 0.04894 0.05953 D95 -3.13432 0.00082 0.00000 0.05833 0.05804 -3.07628 D96 -0.00204 -0.00057 0.00000 -0.05094 -0.05045 -0.05249 D97 -3.13330 -0.00096 0.00000 -0.06592 -0.06528 3.08460 Item Value Threshold Converged? Maximum Force 0.006953 0.000450 NO RMS Force 0.001095 0.000300 NO Maximum Displacement 0.342446 0.001800 NO RMS Displacement 0.049621 0.001200 NO Predicted change in Energy=-1.997813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816886 -0.691040 1.287969 2 6 0 1.187961 -1.342344 0.111127 3 6 0 1.163088 1.361861 0.098630 4 6 0 0.807754 0.701610 1.286861 5 6 0 -0.629096 -0.628663 -0.910611 6 6 0 -0.590167 0.774115 -0.892555 7 1 0 1.024019 2.450568 0.005724 8 1 0 1.018490 -2.424250 -0.007139 9 6 0 2.227173 0.776188 -0.767107 10 1 0 2.142260 1.161492 -1.818757 11 1 0 3.217050 1.147282 -0.379517 12 6 0 2.225841 -0.745673 -0.772878 13 1 0 2.107606 -1.127406 -1.823292 14 1 0 3.225959 -1.117852 -0.412276 15 1 0 0.390083 -1.253330 2.130874 16 1 0 0.376504 1.260864 2.128981 17 6 0 -0.297143 1.217420 -2.282589 18 6 0 -0.346746 -1.060345 -2.297225 19 8 0 -0.108611 0.078612 -3.092755 20 1 0 -1.185959 1.423329 -0.239100 21 1 0 -1.208587 -1.266842 -0.241104 22 8 0 -0.200744 2.307005 -2.825623 23 8 0 -0.283548 -2.135863 -2.874128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395296 0.000000 3 C 2.397663 2.704348 0.000000 4 C 1.392680 2.388441 1.405022 0.000000 5 C 2.632206 2.203403 2.862285 2.943305 0.000000 6 C 2.980128 2.940835 2.098045 2.590230 1.403434 7 H 3.399523 3.797916 1.101479 2.178747 3.613049 8 H 2.173008 1.101466 3.790347 3.389667 2.599025 9 C 2.892231 2.517822 1.491573 2.497818 3.186294 10 H 3.852302 3.302170 2.162243 3.411342 3.421958 11 H 3.452640 3.249026 2.119771 2.963131 4.269529 12 C 2.497044 1.488178 2.516082 2.889311 2.860652 13 H 3.396515 2.152654 3.283648 3.835096 2.927673 14 H 2.979368 2.116077 3.265798 3.470623 3.917792 15 H 1.099463 2.173456 3.400996 2.169930 3.267960 16 H 2.170522 3.392180 2.179734 1.099049 3.717615 17 C 4.199067 3.806284 2.797023 3.771980 2.323906 18 C 3.787353 2.869670 3.726499 4.157286 1.479449 19 O 4.543088 3.736987 3.667272 4.517619 2.352210 20 H 3.288448 3.661571 2.373997 2.612342 2.229730 21 H 2.602336 2.423470 3.556731 3.205481 1.091477 22 O 5.190904 4.885770 3.362230 4.528453 3.531133 23 O 4.541093 3.421514 4.812912 5.153253 2.499291 6 7 8 9 10 6 C 0.000000 7 H 2.494594 0.000000 8 H 3.687990 4.874838 0.000000 9 C 2.820132 2.201907 3.504463 0.000000 10 H 2.911025 2.498181 4.171614 1.123226 0.000000 11 H 3.859710 2.579990 4.210483 1.125964 1.796326 12 C 3.202183 3.502364 2.204920 1.521872 2.176724 13 H 3.429290 4.161894 2.483221 2.180250 2.289165 14 H 4.286376 4.213892 2.596870 2.170453 2.889291 15 H 3.769953 4.317059 2.517350 3.986494 4.949856 16 H 3.209526 2.518510 4.307577 3.470909 4.325783 17 C 1.488146 2.915905 4.491138 2.977170 2.483738 18 C 2.323272 4.416909 2.994762 3.512716 3.370555 19 O 2.357223 4.063201 4.129854 3.369145 2.803947 20 H 1.097020 2.449319 4.440413 3.513837 3.693361 21 H 2.229874 4.343339 2.520754 4.031760 4.428766 22 O 2.497630 3.088233 5.640492 3.532092 2.795648 23 O 3.533924 5.571233 3.161977 4.384438 4.227399 11 12 13 14 15 11 H 0.000000 12 C 2.172672 0.000000 13 H 2.913684 1.123864 0.000000 14 H 2.265388 1.126404 1.800491 0.000000 15 H 4.478476 3.472679 4.312907 3.811583 0.000000 16 H 3.791327 3.983343 4.931633 4.498407 2.514231 17 C 3.997018 3.535309 3.389982 4.622100 5.104463 18 C 4.609974 3.006802 2.500591 4.039872 4.493131 19 O 4.423092 3.392778 2.824471 4.442505 5.413785 20 H 4.413889 4.077974 4.456847 5.094371 3.907069 21 H 5.043155 3.514213 3.676941 4.440348 2.860456 22 O 4.360013 4.406918 4.257737 5.412595 6.131225 23 O 5.408911 3.555969 2.799797 4.406098 5.126665 16 17 18 19 20 16 H 0.000000 17 C 4.462918 0.000000 18 C 5.049990 2.278351 0.000000 19 O 5.375833 1.410247 1.409538 0.000000 20 H 2.841741 2.237910 3.332986 3.333510 0.000000 21 H 3.810395 3.342147 2.238983 3.339477 2.690267 22 O 5.096638 1.221218 3.411681 2.246238 2.905448 23 O 6.083134 3.405086 1.222109 2.232107 4.519466 21 22 23 21 H 0.000000 22 O 4.524143 0.000000 23 O 2.922963 4.443905 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317195 0.651768 -0.694535 2 6 0 1.431563 1.334089 0.140298 3 6 0 1.304479 -1.367102 0.110050 4 6 0 2.258123 -0.739583 -0.709018 5 6 0 -0.286059 0.692646 -1.081713 6 6 0 -0.307956 -0.710460 -1.060705 7 1 0 1.119420 -2.448994 0.017762 8 1 0 1.295261 2.422613 0.041484 9 6 0 0.989542 -0.775084 1.442386 10 1 0 -0.014563 -1.123297 1.805922 11 1 0 1.742426 -1.179316 2.175569 12 6 0 1.043012 0.745824 1.450888 13 1 0 0.055894 1.164708 1.787345 14 1 0 1.804675 1.084981 2.208271 15 1 0 2.923921 1.194386 -1.433635 16 1 0 2.818596 -1.317527 -1.457187 17 6 0 -1.462288 -1.113185 -0.212231 18 6 0 -1.407704 1.164341 -0.240175 19 8 0 -2.073214 0.047831 0.305077 20 1 0 0.008830 -1.368600 -1.879209 21 1 0 0.102261 1.320036 -1.886021 22 8 0 -1.956521 -2.185838 0.098453 23 8 0 -1.862285 2.256942 0.064999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187029 0.8742652 0.6721877 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 470.1232536786 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=899367. SCF Done: E(RAM1) = -0.497221216525E-01 A.U. after 15 cycles Convg = 0.5814D-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 6 -0.000217152 0.002264194 0.001528242 2 6 -0.003844343 0.000593431 -0.004288697 3 6 -0.002173030 -0.002057926 0.000814162 4 6 0.001910465 0.001143338 -0.001162906 5 6 0.003007291 -0.015155066 0.006234737 6 6 0.000458313 0.014723904 0.005432693 7 1 0.000040624 0.001161290 0.000568441 8 1 -0.000217406 -0.000310825 0.000035820 9 6 -0.000037384 -0.000639555 0.000342683 10 1 -0.001586967 0.000437369 -0.000083425 11 1 0.000081558 -0.000317701 0.000325929 12 6 0.000389727 -0.000282694 -0.000207278 13 1 -0.000876869 0.000058646 -0.000144186 14 1 0.000085264 0.000025165 -0.000116816 15 1 0.000248680 -0.000000358 0.000145348 16 1 0.000424957 0.000115177 0.000200379 17 6 0.002392034 0.001314873 -0.003042416 18 6 0.002187868 -0.004699610 -0.004389589 19 8 -0.000912960 0.004633634 -0.002186977 20 1 -0.000954558 -0.001421124 -0.000931743 21 1 -0.001545752 -0.000175952 0.000071868 22 8 0.000708410 -0.003389242 -0.000533634 23 8 0.000431229 0.001979032 0.001387363 ------------------------------------------------------------------- Cartesian Forces: Max 0.015155066 RMS 0.003190148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010282155 RMS 0.001292342 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 --- -0.03984 -0.00408 0.00129 0.00326 0.00410 Eigenvalues --- 0.00668 0.00883 0.01045 0.01160 0.01309 Eigenvalues --- 0.01468 0.01568 0.01774 0.01844 0.02095 Eigenvalues --- 0.02237 0.02288 0.02672 0.02868 0.03230 Eigenvalues --- 0.03397 0.03715 0.04604 0.04835 0.05364 Eigenvalues --- 0.05638 0.05833 0.06326 0.06634 0.06695 Eigenvalues --- 0.07180 0.07384 0.08191 0.09240 0.09910 Eigenvalues --- 0.10002 0.11011 0.11064 0.15301 0.16836 Eigenvalues --- 0.22771 0.23943 0.25039 0.25882 0.26775 Eigenvalues --- 0.27589 0.27906 0.28048 0.31075 0.32267 Eigenvalues --- 0.32362 0.32991 0.33412 0.33695 0.36096 Eigenvalues --- 0.36635 0.38046 0.38118 0.43581 0.48712 Eigenvalues --- 0.68574 0.84349 1.16210 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 -0.48618 -0.37887 -0.30420 -0.23556 -0.21614 R12 D64 D67 D7 D83 1 -0.16957 -0.14549 0.13143 0.12620 0.12449 RFO step: Lambda0=7.112041743D-04 Lambda=-4.36669799D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.07505667 RMS(Int)= 0.00292347 Iteration 2 RMS(Cart)= 0.00362863 RMS(Int)= 0.00098065 Iteration 3 RMS(Cart)= 0.00000580 RMS(Int)= 0.00098064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63673 0.00316 0.00000 -0.00535 -0.00510 2.63162 R2 2.63178 0.00142 0.00000 0.00445 0.00419 2.63598 R3 2.07768 0.00002 0.00000 0.00069 0.00069 2.07838 R4 4.16383 -0.00325 0.00000 0.10065 0.09961 4.26344 R5 2.08147 0.00142 0.00000 0.00103 0.00139 2.08286 R6 2.81225 -0.00037 0.00000 -0.00705 -0.00686 2.80539 R7 4.57969 -0.00033 0.00000 0.12144 0.12333 4.70303 R8 2.65511 -0.00137 0.00000 -0.00956 -0.01004 2.64507 R9 3.96473 -0.00197 0.00000 0.03216 0.02976 3.99449 R10 2.08149 0.00158 0.00000 0.00538 0.00712 2.08862 R11 2.81866 -0.00075 0.00000 -0.00216 -0.00224 2.81642 R12 4.48620 -0.00012 0.00000 0.05354 0.05351 4.53972 R13 2.07690 0.00005 0.00000 0.00050 0.00050 2.07740 R14 2.65211 0.01028 0.00000 0.03946 0.04037 2.69247 R15 4.91145 -0.00194 0.00000 0.06782 0.06807 4.97951 R16 2.79575 0.00444 0.00000 0.00358 0.00432 2.80008 R17 2.06259 0.00106 0.00000 -0.01297 -0.01335 2.04924 R18 4.71410 -0.00062 0.00000 -0.00434 -0.00472 4.70938 R19 2.81219 0.00405 0.00000 0.00955 0.00932 2.82151 R20 2.07307 -0.00025 0.00000 -0.00462 -0.00343 2.06964 R21 2.12259 0.00035 0.00000 0.00099 0.00099 2.12358 R22 2.12776 0.00008 0.00000 0.00063 0.00063 2.12839 R23 2.87592 0.00026 0.00000 0.00004 0.00028 2.87620 R24 2.12379 0.00021 0.00000 0.00169 0.00169 2.12549 R25 2.12860 0.00003 0.00000 0.00017 0.00017 2.12877 R26 2.66498 -0.00046 0.00000 -0.01268 -0.01370 2.65128 R27 2.30777 -0.00273 0.00000 0.00317 0.00317 2.31094 R28 2.66364 0.00386 0.00000 0.00302 0.00256 2.66621 R29 2.30945 -0.00237 0.00000 -0.00339 -0.00339 2.30606 A1 2.05765 0.00042 0.00000 0.00482 0.00454 2.06219 A2 2.10730 -0.00018 0.00000 -0.00253 -0.00248 2.10482 A3 2.10537 -0.00017 0.00000 -0.00438 -0.00432 2.10106 A4 1.59140 0.00099 0.00000 0.01804 0.01748 1.60888 A5 2.10382 0.00043 0.00000 -0.00399 -0.00347 2.10035 A6 2.09363 -0.00155 0.00000 0.00784 0.00766 2.10129 A7 1.41522 0.00133 0.00000 -0.00074 -0.00042 1.41480 A8 1.74144 -0.00072 0.00000 -0.04107 -0.04109 1.70035 A9 2.02344 0.00094 0.00000 0.00946 0.00846 2.03190 A10 1.43321 -0.00030 0.00000 0.01564 0.01625 1.44946 A11 2.20290 -0.00039 0.00000 -0.05321 -0.05389 2.14900 A12 1.62738 0.00147 0.00000 0.06003 0.05947 1.68684 A13 2.09888 -0.00039 0.00000 -0.00604 -0.00600 2.09288 A14 2.07918 -0.00066 0.00000 -0.01045 -0.00915 2.07003 A15 1.45276 0.00141 0.00000 0.09774 0.09819 1.55095 A16 1.78437 -0.00141 0.00000 -0.04364 -0.04409 1.74028 A17 2.01442 0.00091 0.00000 0.01733 0.01632 2.03075 A18 1.40755 0.00009 0.00000 -0.04900 -0.04818 1.35937 A19 2.25686 -0.00142 0.00000 -0.05953 -0.06192 2.19493 A20 2.05887 0.00039 0.00000 0.00269 0.00169 2.06056 A21 2.10692 -0.00015 0.00000 -0.00499 -0.00468 2.10224 A22 2.10379 -0.00020 0.00000 0.00013 0.00065 2.10444 A23 1.87015 -0.00051 0.00000 -0.02602 -0.02842 1.84174 A24 1.75455 -0.00035 0.00000 -0.08410 -0.08385 1.67070 A25 2.30297 -0.00001 0.00000 -0.03194 -0.03521 2.26777 A26 1.87383 -0.00116 0.00000 -0.00238 -0.00466 1.86916 A27 2.20341 -0.00033 0.00000 0.00555 0.00492 2.20833 A28 1.57403 0.00034 0.00000 -0.08095 -0.08174 1.49230 A29 1.28637 0.00056 0.00000 0.03967 0.04148 1.32785 A30 2.10090 0.00140 0.00000 0.03846 0.03738 2.13828 A31 1.88522 -0.00066 0.00000 0.00898 0.00751 1.89273 A32 1.76531 -0.00003 0.00000 -0.02070 -0.02139 1.74392 A33 2.33825 -0.00024 0.00000 0.01253 0.00861 2.34686 A34 1.86627 -0.00147 0.00000 -0.01476 -0.01353 1.85275 A35 2.19459 -0.00028 0.00000 -0.01122 -0.00962 2.18497 A36 1.57954 0.00067 0.00000 0.02673 0.02775 1.60730 A37 1.30697 0.00055 0.00000 -0.02121 -0.02060 1.28637 A38 2.07949 0.00169 0.00000 0.02419 0.02188 2.10137 A39 1.93350 -0.00136 0.00000 -0.01292 -0.01212 1.92138 A40 1.87336 -0.00029 0.00000 0.00055 0.00084 1.87419 A41 1.97602 0.00149 0.00000 0.00238 0.00059 1.97661 A42 1.85011 0.00068 0.00000 0.01081 0.01052 1.86063 A43 1.91709 0.00033 0.00000 0.00932 0.00913 1.92622 A44 1.90885 -0.00092 0.00000 -0.00987 -0.00854 1.90031 A45 1.98154 0.00019 0.00000 0.00378 0.00268 1.98422 A46 1.92372 -0.00080 0.00000 -0.01024 -0.01006 1.91366 A47 1.87191 0.00047 0.00000 0.00538 0.00590 1.87781 A48 1.92122 0.00074 0.00000 0.00416 0.00414 1.92536 A49 1.90543 -0.00082 0.00000 -0.00647 -0.00575 1.89967 A50 1.85500 0.00021 0.00000 0.00340 0.00323 1.85823 A51 1.89904 0.00118 0.00000 0.01149 0.01140 1.91044 A52 2.34155 0.00187 0.00000 0.01656 0.01660 2.35815 A53 2.04258 -0.00305 0.00000 -0.02805 -0.02800 2.01458 A54 1.90228 -0.00040 0.00000 0.00194 0.00327 1.90555 A55 2.35900 0.00001 0.00000 -0.00283 -0.00350 2.35550 A56 2.02189 0.00038 0.00000 0.00091 0.00024 2.02213 A57 1.88146 0.00190 0.00000 0.00309 0.00274 1.88420 D1 -1.17668 -0.00006 0.00000 0.01141 0.01195 -1.16473 D2 -2.92486 -0.00087 0.00000 0.01715 0.01731 -2.90755 D3 0.60357 -0.00052 0.00000 -0.02453 -0.02440 0.57917 D4 -1.61059 -0.00050 0.00000 0.03676 0.03762 -1.57297 D5 1.79434 0.00040 0.00000 -0.00281 -0.00271 1.79162 D6 0.04615 -0.00041 0.00000 0.00294 0.00265 0.04880 D7 -2.70861 -0.00007 0.00000 -0.03874 -0.03906 -2.74767 D8 1.36042 -0.00005 0.00000 0.02255 0.02296 1.38338 D9 0.00797 -0.00004 0.00000 -0.00988 -0.01015 -0.00218 D10 2.97400 0.00027 0.00000 -0.02373 -0.02443 2.94957 D11 -2.96324 -0.00049 0.00000 0.00413 0.00429 -2.95894 D12 0.00279 -0.00018 0.00000 -0.00972 -0.00999 -0.00719 D13 1.04906 -0.00134 0.00000 0.06252 0.06237 1.11143 D14 3.00427 -0.00292 0.00000 0.01712 0.01900 3.02326 D15 -1.05733 0.00012 0.00000 0.05585 0.05629 -1.00104 D16 0.89787 -0.00146 0.00000 0.01045 0.01292 0.91079 D17 -0.56913 0.00064 0.00000 0.07190 0.07150 -0.49763 D18 -2.73365 0.00014 0.00000 0.07155 0.07187 -2.66179 D19 1.53726 0.00005 0.00000 0.06984 0.07002 1.60728 D20 1.12543 0.00100 0.00000 0.07038 0.06897 1.19440 D21 -1.03910 0.00050 0.00000 0.07003 0.06934 -0.96976 D22 -3.05138 0.00041 0.00000 0.06832 0.06750 -2.98388 D23 2.94213 0.00105 0.00000 0.03495 0.03392 2.97606 D24 0.77761 0.00055 0.00000 0.03460 0.03429 0.81190 D25 -1.23467 0.00046 0.00000 0.03289 0.03245 -1.20222 D26 1.20344 0.00093 0.00000 0.03834 0.03826 1.24169 D27 -0.96109 0.00044 0.00000 0.03799 0.03863 -0.92246 D28 -2.97337 0.00034 0.00000 0.03628 0.03678 -2.93658 D29 1.22270 -0.00035 0.00000 -0.01691 -0.01807 1.20463 D30 -1.74366 -0.00065 0.00000 -0.00255 -0.00321 -1.74687 D31 2.98015 0.00067 0.00000 -0.00606 -0.00689 2.97326 D32 0.01379 0.00036 0.00000 0.00830 0.00797 0.02176 D33 -0.62626 0.00056 0.00000 0.00047 0.00019 -0.62607 D34 2.69057 0.00025 0.00000 0.01483 0.01505 2.70562 D35 1.67097 -0.00044 0.00000 -0.01152 -0.01213 1.65884 D36 -1.29538 -0.00075 0.00000 0.00284 0.00272 -1.29266 D37 -1.03671 0.00024 0.00000 0.09842 0.09924 -0.93746 D38 -2.99315 0.00211 0.00000 0.12058 0.12083 -2.87232 D39 1.07063 -0.00030 0.00000 0.09620 0.09667 1.16730 D40 -0.88582 0.00157 0.00000 0.11836 0.11826 -0.76756 D41 2.77075 0.00033 0.00000 0.05163 0.05082 2.82157 D42 -1.50005 0.00027 0.00000 0.05804 0.05745 -1.44260 D43 0.60820 -0.00017 0.00000 0.04753 0.04770 0.65590 D44 1.01175 -0.00035 0.00000 0.01014 0.00991 1.02166 D45 3.02413 -0.00041 0.00000 0.01655 0.01654 3.04067 D46 -1.15080 -0.00085 0.00000 0.00604 0.00679 -1.14402 D47 -0.81388 -0.00008 0.00000 0.05223 0.05216 -0.76172 D48 1.19850 -0.00015 0.00000 0.05864 0.05879 1.25729 D49 -2.97643 -0.00058 0.00000 0.04813 0.04904 -2.92739 D50 0.91409 0.00000 0.00000 -0.03851 -0.03679 0.87729 D51 2.92647 -0.00007 0.00000 -0.03210 -0.03016 2.89630 D52 -1.24847 -0.00050 0.00000 -0.04261 -0.03992 -1.28838 D53 -0.00384 -0.00026 0.00000 -0.09518 -0.09439 -0.09822 D54 0.00152 -0.00046 0.00000 -0.15363 -0.15435 -0.15282 D55 1.88368 -0.00122 0.00000 -0.12136 -0.12140 1.76228 D56 -1.81973 -0.00084 0.00000 -0.11661 -0.11649 -1.93622 D57 -0.01560 0.00013 0.00000 -0.12865 -0.12654 -0.14214 D58 -0.01024 -0.00007 0.00000 -0.18710 -0.18651 -0.19675 D59 1.87191 -0.00083 0.00000 -0.15483 -0.15356 1.71835 D60 -1.83150 -0.00045 0.00000 -0.15008 -0.14865 -1.98014 D61 -1.87602 0.00084 0.00000 0.01178 0.01205 -1.86397 D62 -1.87066 0.00064 0.00000 -0.04667 -0.04791 -1.91858 D63 0.01149 -0.00013 0.00000 -0.01440 -0.01497 -0.00348 D64 2.59126 0.00026 0.00000 -0.00965 -0.01005 2.58121 D65 1.74751 0.00068 0.00000 -0.08755 -0.08714 1.66037 D66 1.75287 0.00049 0.00000 -0.14600 -0.14710 1.60577 D67 -2.64816 -0.00028 0.00000 -0.11373 -0.11416 -2.76232 D68 -0.06839 0.00010 0.00000 -0.10898 -0.10924 -0.17763 D69 -1.92753 0.00074 0.00000 0.08349 0.08372 -1.84382 D70 1.21980 0.00071 0.00000 0.07959 0.07954 1.29935 D71 0.02484 -0.00034 0.00000 0.01956 0.01969 0.04453 D72 -3.11101 -0.00037 0.00000 0.01566 0.01552 -3.09549 D73 -2.32334 -0.00012 0.00000 0.09099 0.09021 -2.23313 D74 0.82399 -0.00014 0.00000 0.08709 0.08604 0.91003 D75 2.71832 -0.00071 0.00000 0.10197 0.10393 2.82225 D76 -0.41753 -0.00073 0.00000 0.09807 0.09976 -0.31777 D77 1.92668 -0.00077 0.00000 0.00056 0.00046 1.92714 D78 -1.22210 -0.00079 0.00000 0.00013 0.00033 -1.22177 D79 -0.04416 0.00047 0.00000 0.00430 0.00522 -0.03893 D80 3.09025 0.00045 0.00000 0.00387 0.00509 3.09534 D81 2.34269 0.00002 0.00000 0.02522 0.02274 2.36543 D82 -0.80609 0.00000 0.00000 0.02478 0.02261 -0.78348 D83 -2.66782 0.00077 0.00000 0.01229 0.01184 -2.65598 D84 0.46659 0.00075 0.00000 0.01185 0.01170 0.47830 D85 -0.02553 0.00022 0.00000 -0.07793 -0.07762 -0.10315 D86 2.14035 -0.00012 0.00000 -0.08540 -0.08570 2.05465 D87 -2.11292 0.00007 0.00000 -0.08268 -0.08280 -2.19572 D88 -2.19703 0.00066 0.00000 -0.06989 -0.06915 -2.26618 D89 -0.03115 0.00032 0.00000 -0.07736 -0.07722 -0.10838 D90 1.99876 0.00051 0.00000 -0.07464 -0.07433 1.92443 D91 2.06250 0.00018 0.00000 -0.08254 -0.08208 1.98042 D92 -2.05480 -0.00016 0.00000 -0.09001 -0.09016 -2.14496 D93 -0.02489 0.00003 0.00000 -0.08729 -0.08726 -0.11215 D94 0.05953 -0.00057 0.00000 0.00835 0.00744 0.06697 D95 -3.07628 -0.00058 0.00000 0.00852 0.00737 -3.06891 D96 -0.05249 0.00055 0.00000 -0.01691 -0.01656 -0.06905 D97 3.08460 0.00057 0.00000 -0.01388 -0.01329 3.07131 Item Value Threshold Converged? Maximum Force 0.010282 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.420473 0.001800 NO RMS Displacement 0.075345 0.001200 NO Predicted change in Energy=-2.152841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.865276 -0.713334 1.299770 2 6 0 1.198610 -1.337762 0.100478 3 6 0 1.132685 1.371460 0.149129 4 6 0 0.829036 0.680806 1.328103 5 6 0 -0.693527 -0.621627 -0.898034 6 6 0 -0.597604 0.799734 -0.922012 7 1 0 0.960284 2.461519 0.088931 8 1 0 1.027529 -2.418664 -0.030804 9 6 0 2.181464 0.816713 -0.752852 10 1 0 2.084679 1.264939 -1.778785 11 1 0 3.180313 1.146629 -0.350361 12 6 0 2.161067 -0.702968 -0.834722 13 1 0 1.940736 -1.034431 -1.886707 14 1 0 3.187305 -1.094600 -0.584820 15 1 0 0.471074 -1.297293 2.144294 16 1 0 0.400245 1.209529 2.191284 17 6 0 -0.174963 1.164271 -2.306849 18 6 0 -0.337818 -1.105112 -2.252751 19 8 0 0.022460 -0.004086 -3.058089 20 1 0 -1.217921 1.484196 -0.333630 21 1 0 -1.269161 -1.218002 -0.198800 22 8 0 0.021761 2.212609 -2.904982 23 8 0 -0.293455 -2.197790 -2.794284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392596 0.000000 3 C 2.396215 2.710461 0.000000 4 C 1.394898 2.391289 1.399708 0.000000 5 C 2.696038 2.256116 2.898965 2.995032 0.000000 6 C 3.060344 2.973341 2.113792 2.666920 1.424796 7 H 3.399242 3.806766 1.105248 2.173410 3.635242 8 H 2.169079 1.102204 3.795850 3.390094 2.635045 9 C 2.878655 2.517128 1.490387 2.485539 3.217993 10 H 3.857202 3.330285 2.152788 3.401559 3.471784 11 H 3.397321 3.209766 2.119628 2.926215 4.293404 12 C 2.497046 1.484549 2.515708 2.892567 2.856454 13 H 3.378365 2.142817 3.253596 3.809582 2.843805 14 H 3.014774 2.117467 3.292658 3.517495 3.922074 15 H 1.099830 2.169823 3.397154 2.169604 3.326947 16 H 2.169897 3.390804 2.175566 1.099315 3.754112 17 C 4.197046 3.733911 2.790108 3.801924 2.333045 18 C 3.771118 2.820005 3.750309 4.168161 1.481738 19 O 4.494919 3.624715 3.662100 4.512019 2.357929 20 H 3.440472 3.740524 2.402315 2.756234 2.242328 21 H 2.656355 2.488736 3.548976 3.215483 1.084410 22 O 5.191589 4.798218 3.356975 4.573524 3.545754 23 O 4.506389 3.368316 4.841188 5.151734 2.498021 6 7 8 9 10 6 C 0.000000 7 H 2.492098 0.000000 8 H 3.713945 4.882114 0.000000 9 C 2.784264 2.214784 3.510069 0.000000 10 H 2.853966 2.486851 4.212118 1.123749 0.000000 11 H 3.836637 2.617335 4.177070 1.126296 1.804109 12 C 3.142610 3.508417 2.207896 1.522021 2.183975 13 H 3.276884 4.133533 2.488860 2.184104 2.306397 14 H 4.245908 4.249652 2.593205 2.166349 2.865094 15 H 3.865466 4.311904 2.509614 3.973401 4.955735 16 H 3.294882 2.510182 4.300575 3.463378 4.312985 17 C 1.493080 2.951508 4.411778 2.844020 2.322707 18 C 2.338117 4.459753 2.920041 3.505694 3.422028 19 O 2.365044 4.106392 4.000600 3.263299 2.738574 20 H 1.095206 2.424520 4.512878 3.489571 3.611608 21 H 2.246170 4.311854 2.597036 4.043990 4.462017 22 O 2.512370 3.147426 5.542667 3.353283 2.534172 23 O 3.547260 5.620849 3.070929 4.402260 4.321719 11 12 13 14 15 11 H 0.000000 12 C 2.166674 0.000000 13 H 2.941757 1.124760 0.000000 14 H 2.253470 1.126495 1.803459 0.000000 15 H 4.419960 3.476181 4.298602 3.855783 0.000000 16 H 3.767320 3.989342 4.902906 4.558889 2.508263 17 C 3.884075 3.333282 3.080096 4.401446 5.127313 18 C 4.589845 2.901199 2.308851 3.899820 4.474958 19 O 4.316013 3.163136 2.472554 4.162033 5.379444 20 H 4.411202 4.056149 4.328123 5.110705 4.090171 21 H 5.041059 3.526489 3.631277 4.474855 2.919725 22 O 4.199864 4.166917 3.906740 5.132393 6.165751 23 O 5.406012 3.478369 2.677445 4.267839 5.077888 16 17 18 19 20 16 H 0.000000 17 C 4.534988 0.000000 18 C 5.064756 2.275861 0.000000 19 O 5.401065 1.402995 1.410895 0.000000 20 H 3.011494 2.254708 3.340977 3.343084 0.000000 21 H 3.793722 3.363980 2.258066 3.364136 2.706045 22 O 5.207816 1.222897 3.400290 2.221977 2.946056 23 O 6.078399 3.399277 1.220316 2.231979 4.523989 21 22 23 21 H 0.000000 22 O 4.556204 0.000000 23 O 2.940837 4.423035 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322479 0.809626 -0.529059 2 6 0 1.335935 1.364960 0.281902 3 6 0 1.386611 -1.330787 0.004450 4 6 0 2.350713 -0.577306 -0.675225 5 6 0 -0.304101 0.731691 -1.132069 6 6 0 -0.273125 -0.692753 -1.138487 7 1 0 1.277350 -2.409294 -0.211088 8 1 0 1.136657 2.448627 0.253503 9 6 0 0.950003 -0.878632 1.355814 10 1 0 -0.029279 -1.359153 1.625853 11 1 0 1.708822 -1.255165 2.098080 12 6 0 0.849158 0.635004 1.479440 13 1 0 -0.210540 0.938829 1.702639 14 1 0 1.469329 0.970416 2.358006 15 1 0 2.944240 1.449502 -1.172174 16 1 0 2.989180 -1.044155 -1.438706 17 6 0 -1.385369 -1.136478 -0.246686 18 6 0 -1.423949 1.139051 -0.251419 19 8 0 -2.016621 -0.012816 0.307659 20 1 0 0.039882 -1.313438 -1.984804 21 1 0 0.113725 1.389791 -1.885906 22 8 0 -1.850108 -2.217470 0.086405 23 8 0 -1.919458 2.205009 0.076263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256600 0.8909171 0.6814838 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6429362353 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=899367. SCF Done: E(RAM1) = -0.482570562921E-01 A.U. after 15 cycles Convg = 0.7542D-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 6 -0.002129861 -0.003161358 -0.003561189 2 6 -0.004520824 0.000377353 0.002927884 3 6 0.000620404 0.001278378 0.004210367 4 6 -0.002378554 0.004339222 -0.003651124 5 6 0.009073877 0.017711362 -0.000290193 6 6 -0.003873796 -0.016240567 -0.000498592 7 1 0.001438160 -0.001520159 -0.000126904 8 1 0.000249467 0.000304534 -0.000370615 9 6 0.001015656 0.000458862 0.000372124 10 1 0.002146554 -0.000546530 0.000011789 11 1 -0.000137828 0.000420070 -0.000343226 12 6 0.002116112 -0.000185503 -0.000782879 13 1 0.002878731 0.000413396 -0.000232275 14 1 -0.000142614 -0.000335192 -0.000239323 15 1 0.000509320 0.000041240 0.000279272 16 1 0.000711698 0.000065677 0.000474399 17 6 -0.001390064 0.006437872 -0.001266312 18 6 -0.002124317 -0.001114649 0.001971725 19 8 -0.002390787 -0.002860617 -0.002536319 20 1 0.001417528 -0.000849457 -0.000266850 21 1 -0.002321619 -0.001997563 0.001272716 22 8 -0.001086938 -0.001343088 0.003343706 23 8 0.000319697 -0.001693283 -0.000698180 ------------------------------------------------------------------- Cartesian Forces: Max 0.017711362 RMS 0.003654703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010626102 RMS 0.001543331 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 --- -0.04122 -0.00301 0.00158 0.00332 0.00545 Eigenvalues --- 0.00679 0.00891 0.01064 0.01158 0.01314 Eigenvalues --- 0.01495 0.01572 0.01788 0.01836 0.02093 Eigenvalues --- 0.02259 0.02394 0.02669 0.03001 0.03230 Eigenvalues --- 0.03426 0.03720 0.04570 0.04830 0.05498 Eigenvalues --- 0.05745 0.05917 0.06324 0.06653 0.06697 Eigenvalues --- 0.07214 0.07443 0.08129 0.09380 0.09887 Eigenvalues --- 0.09938 0.10963 0.11067 0.15310 0.17089 Eigenvalues --- 0.22762 0.24110 0.24989 0.25827 0.26899 Eigenvalues --- 0.27576 0.27970 0.28369 0.31077 0.32267 Eigenvalues --- 0.32362 0.33001 0.33415 0.33748 0.36094 Eigenvalues --- 0.36624 0.38041 0.38126 0.43539 0.48710 Eigenvalues --- 0.68625 0.84360 1.16212 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 -0.48694 -0.38182 -0.30610 -0.24552 -0.21417 R12 D67 D64 D76 D75 1 -0.17409 0.14033 -0.13613 -0.13391 -0.13045 RFO step: Lambda0=1.097650615D-04 Lambda=-4.80471011D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.07649444 RMS(Int)= 0.00263410 Iteration 2 RMS(Cart)= 0.00291581 RMS(Int)= 0.00092108 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00092107 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63162 -0.00359 0.00000 -0.00171 -0.00272 2.62890 R2 2.63598 0.00025 0.00000 0.00513 0.00414 2.64012 R3 2.07838 0.00001 0.00000 0.00058 0.00058 2.07895 R4 4.26344 0.00045 0.00000 -0.09978 -0.10165 4.16179 R5 2.08286 -0.00086 0.00000 0.00245 0.00392 2.08678 R6 2.80539 0.00357 0.00000 0.01212 0.01235 2.81774 R7 4.70303 -0.00063 0.00000 -0.08019 -0.08060 4.62243 R8 2.64507 -0.00450 0.00000 -0.01524 -0.01517 2.62990 R9 3.99449 0.00277 0.00000 0.09688 0.09606 4.09055 R10 2.08862 -0.00253 0.00000 -0.00248 -0.00205 2.08656 R11 2.81642 0.00242 0.00000 0.00137 0.00213 2.81855 R12 4.53972 -0.00028 0.00000 -0.00922 -0.00898 4.53074 R13 2.07740 0.00013 0.00000 0.00128 0.00128 2.07868 R14 2.69247 -0.01063 0.00000 -0.02131 -0.02154 2.67094 R15 4.97951 0.00038 0.00000 -0.07654 -0.07625 4.90326 R16 2.80008 0.00000 0.00000 0.02231 0.02247 2.82255 R17 2.04924 0.00234 0.00000 0.01060 0.01125 2.06049 R18 4.70938 0.00151 0.00000 0.08897 0.08957 4.79896 R19 2.82151 -0.00086 0.00000 0.00891 0.00871 2.83022 R20 2.06964 -0.00162 0.00000 -0.00015 0.00081 2.07045 R21 2.12358 -0.00041 0.00000 -0.00079 -0.00079 2.12279 R22 2.12839 -0.00012 0.00000 0.00087 0.00087 2.12926 R23 2.87620 0.00019 0.00000 -0.00233 -0.00119 2.87501 R24 2.12549 -0.00047 0.00000 -0.00090 -0.00090 2.12459 R25 2.12877 -0.00007 0.00000 -0.00062 -0.00062 2.12814 R26 2.65128 0.00282 0.00000 0.00614 0.00602 2.65730 R27 2.31094 -0.00296 0.00000 -0.01084 -0.01084 2.30010 R28 2.66621 -0.00004 0.00000 0.00574 0.00587 2.67208 R29 2.30606 0.00184 0.00000 -0.00315 -0.00315 2.30291 A1 2.06219 0.00002 0.00000 -0.00141 -0.00237 2.05982 A2 2.10482 0.00012 0.00000 0.00294 0.00329 2.10811 A3 2.10106 -0.00010 0.00000 -0.00457 -0.00428 2.09678 A4 1.60888 -0.00218 0.00000 -0.05154 -0.05213 1.55674 A5 2.10035 0.00072 0.00000 0.01248 0.01114 2.11149 A6 2.10129 0.00080 0.00000 0.00349 0.00492 2.10621 A7 1.41480 -0.00250 0.00000 -0.08665 -0.08668 1.32812 A8 1.70035 0.00250 0.00000 0.06834 0.06812 1.76846 A9 2.03190 -0.00165 0.00000 -0.02315 -0.02316 2.00873 A10 1.44946 0.00026 0.00000 0.03461 0.03526 1.48472 A11 2.14900 0.00309 0.00000 0.08296 0.08143 2.23043 A12 1.68684 -0.00246 0.00000 -0.05688 -0.05663 1.63021 A13 2.09288 0.00026 0.00000 0.02161 0.02008 2.11295 A14 2.07003 0.00129 0.00000 0.00913 0.00939 2.07942 A15 1.55095 -0.00249 0.00000 -0.02690 -0.02575 1.52520 A16 1.74028 0.00247 0.00000 0.01797 0.01733 1.75761 A17 2.03075 -0.00161 0.00000 -0.01354 -0.01289 2.01785 A18 1.35937 0.00068 0.00000 -0.01471 -0.01414 1.34523 A19 2.19493 0.00205 0.00000 0.01149 0.00936 2.20430 A20 2.06056 -0.00026 0.00000 0.00037 0.00065 2.06120 A21 2.10224 -0.00003 0.00000 -0.00775 -0.00809 2.09415 A22 2.10444 0.00033 0.00000 0.00609 0.00602 2.11046 A23 1.84174 0.00108 0.00000 0.00853 0.00677 1.84851 A24 1.67070 0.00112 0.00000 0.01705 0.01740 1.68809 A25 2.26777 0.00079 0.00000 0.01124 0.00708 2.27485 A26 1.86916 0.00180 0.00000 0.00327 0.00281 1.87198 A27 2.20833 0.00023 0.00000 0.00732 0.00935 2.21768 A28 1.49230 -0.00022 0.00000 -0.03013 -0.02877 1.46353 A29 1.32785 -0.00053 0.00000 0.03207 0.03232 1.36016 A30 2.13828 -0.00250 0.00000 -0.02216 -0.02384 2.11444 A31 1.89273 0.00034 0.00000 -0.00960 -0.01204 1.88069 A32 1.74392 0.00107 0.00000 0.05806 0.05957 1.80349 A33 2.34686 -0.00037 0.00000 -0.02194 -0.02468 2.32218 A34 1.85275 0.00164 0.00000 0.00548 0.00507 1.85781 A35 2.18497 0.00054 0.00000 0.02173 0.02232 2.20729 A36 1.60730 -0.00016 0.00000 0.06411 0.06537 1.67266 A37 1.28637 -0.00029 0.00000 -0.05817 -0.05756 1.22881 A38 2.10137 -0.00242 0.00000 -0.02125 -0.02136 2.08001 A39 1.92138 0.00209 0.00000 0.01325 0.01312 1.93450 A40 1.87419 -0.00051 0.00000 -0.00784 -0.00715 1.86705 A41 1.97661 -0.00102 0.00000 -0.00404 -0.00490 1.97171 A42 1.86063 -0.00073 0.00000 -0.00559 -0.00571 1.85493 A43 1.92622 -0.00128 0.00000 -0.00400 -0.00385 1.92238 A44 1.90031 0.00148 0.00000 0.00794 0.00832 1.90863 A45 1.98422 -0.00158 0.00000 -0.00085 -0.00193 1.98229 A46 1.91366 0.00218 0.00000 0.01306 0.01385 1.92751 A47 1.87781 -0.00003 0.00000 -0.00071 -0.00086 1.87695 A48 1.92536 -0.00093 0.00000 -0.00863 -0.00904 1.91632 A49 1.89967 0.00137 0.00000 0.01025 0.01133 1.91100 A50 1.85823 -0.00097 0.00000 -0.01387 -0.01402 1.84421 A51 1.91044 -0.00064 0.00000 -0.00081 -0.00146 1.90897 A52 2.35815 -0.00237 0.00000 -0.00662 -0.00641 2.35174 A53 2.01458 0.00300 0.00000 0.00730 0.00753 2.02210 A54 1.90555 -0.00032 0.00000 -0.00635 -0.00652 1.89903 A55 2.35550 0.00011 0.00000 -0.00035 -0.00043 2.35507 A56 2.02213 0.00021 0.00000 0.00667 0.00664 2.02877 A57 1.88420 -0.00246 0.00000 0.00121 0.00084 1.88503 D1 -1.16473 -0.00058 0.00000 -0.04896 -0.04782 -1.21254 D2 -2.90755 0.00035 0.00000 -0.02830 -0.02688 -2.93443 D3 0.57917 0.00113 0.00000 0.00032 0.00093 0.58009 D4 -1.57297 -0.00116 0.00000 -0.04608 -0.04533 -1.61831 D5 1.79162 -0.00038 0.00000 -0.06789 -0.06768 1.72395 D6 0.04880 0.00055 0.00000 -0.04723 -0.04674 0.00206 D7 -2.74767 0.00134 0.00000 -0.01861 -0.01893 -2.76660 D8 1.38338 -0.00096 0.00000 -0.06501 -0.06519 1.31818 D9 -0.00218 -0.00013 0.00000 -0.02549 -0.02593 -0.02810 D10 2.94957 0.00012 0.00000 -0.03242 -0.03340 2.91617 D11 -2.95894 -0.00036 0.00000 -0.00744 -0.00703 -2.96598 D12 -0.00719 -0.00011 0.00000 -0.01436 -0.01450 -0.02170 D13 1.11143 0.00071 0.00000 0.09830 0.09799 1.20943 D14 3.02326 0.00321 0.00000 0.10914 0.10834 3.13161 D15 -1.00104 -0.00002 0.00000 0.09538 0.09566 -0.90538 D16 0.91079 0.00248 0.00000 0.10621 0.10601 1.01680 D17 -0.49763 -0.00070 0.00000 0.03005 0.03015 -0.46748 D18 -2.66179 -0.00002 0.00000 0.03193 0.03275 -2.62903 D19 1.60728 0.00002 0.00000 0.04193 0.04262 1.64990 D20 1.19440 -0.00159 0.00000 0.01157 0.01125 1.20564 D21 -0.96976 -0.00091 0.00000 0.01345 0.01385 -0.95591 D22 -2.98388 -0.00087 0.00000 0.02344 0.02372 -2.96016 D23 2.97606 -0.00037 0.00000 0.05101 0.05021 3.02627 D24 0.81190 0.00031 0.00000 0.05290 0.05282 0.86471 D25 -1.20222 0.00035 0.00000 0.06289 0.06268 -1.13954 D26 1.24169 -0.00138 0.00000 -0.02891 -0.03169 1.21000 D27 -0.92246 -0.00070 0.00000 -0.02703 -0.02909 -0.95155 D28 -2.93658 -0.00066 0.00000 -0.01704 -0.01922 -2.95580 D29 1.20463 0.00068 0.00000 0.00597 0.00524 1.20988 D30 -1.74687 0.00048 0.00000 0.01447 0.01439 -1.73248 D31 2.97326 -0.00051 0.00000 -0.02144 -0.02279 2.95047 D32 0.02176 -0.00071 0.00000 -0.01294 -0.01364 0.00812 D33 -0.62607 -0.00109 0.00000 0.01638 0.01641 -0.60966 D34 2.70562 -0.00129 0.00000 0.02488 0.02555 2.73117 D35 1.65884 0.00024 0.00000 0.01556 0.01387 1.67271 D36 -1.29266 0.00004 0.00000 0.02406 0.02302 -1.26964 D37 -0.93746 -0.00109 0.00000 0.05874 0.05748 -0.87998 D38 -2.87232 -0.00345 0.00000 0.03113 0.03027 -2.84205 D39 1.16730 0.00018 0.00000 0.05727 0.05605 1.22335 D40 -0.76756 -0.00218 0.00000 0.02967 0.02884 -0.73872 D41 2.82157 -0.00002 0.00000 0.01628 0.01620 2.83777 D42 -1.44260 -0.00008 0.00000 0.01223 0.01224 -1.43036 D43 0.65590 0.00079 0.00000 0.01434 0.01480 0.67070 D44 1.02166 0.00100 0.00000 0.06978 0.06984 1.09150 D45 3.04067 0.00094 0.00000 0.06572 0.06588 3.10655 D46 -1.14402 0.00182 0.00000 0.06783 0.06844 -1.07557 D47 -0.76172 -0.00014 0.00000 0.06164 0.06150 -0.70022 D48 1.25729 -0.00020 0.00000 0.05758 0.05754 1.31484 D49 -2.92739 0.00068 0.00000 0.05969 0.06011 -2.86729 D50 0.87729 0.00067 0.00000 0.03785 0.03768 0.91498 D51 2.89630 0.00061 0.00000 0.03379 0.03373 2.93003 D52 -1.28838 0.00149 0.00000 0.03590 0.03629 -1.25209 D53 -0.09822 0.00012 0.00000 -0.08865 -0.08917 -0.18739 D54 -0.15282 0.00078 0.00000 -0.11571 -0.11459 -0.26741 D55 1.76228 0.00217 0.00000 -0.02463 -0.02453 1.73774 D56 -1.93622 0.00099 0.00000 -0.02242 -0.02206 -1.95828 D57 -0.14214 -0.00048 0.00000 -0.14529 -0.14596 -0.28811 D58 -0.19675 0.00018 0.00000 -0.17236 -0.17138 -0.36813 D59 1.71835 0.00157 0.00000 -0.08127 -0.08132 1.63703 D60 -1.98014 0.00040 0.00000 -0.07907 -0.07885 -2.05899 D61 -1.86397 -0.00214 0.00000 -0.11169 -0.11191 -1.97589 D62 -1.91858 -0.00148 0.00000 -0.13875 -0.13733 -2.05591 D63 -0.00348 -0.00009 0.00000 -0.04766 -0.04727 -0.05075 D64 2.58121 -0.00126 0.00000 -0.04546 -0.04480 2.53641 D65 1.66037 -0.00035 0.00000 -0.07504 -0.07542 1.58495 D66 1.60577 0.00032 0.00000 -0.10210 -0.10084 1.50493 D67 -2.76232 0.00171 0.00000 -0.01101 -0.01078 -2.77310 D68 -0.17763 0.00053 0.00000 -0.00881 -0.00831 -0.18594 D69 -1.84382 -0.00198 0.00000 0.00155 0.00234 -1.84147 D70 1.29935 -0.00110 0.00000 0.02935 0.02950 1.32885 D71 0.04453 -0.00006 0.00000 0.01740 0.01651 0.06104 D72 -3.09549 0.00083 0.00000 0.04520 0.04367 -3.05182 D73 -2.23313 -0.00111 0.00000 0.01514 0.01804 -2.21509 D74 0.91003 -0.00023 0.00000 0.04294 0.04520 0.95523 D75 2.82225 -0.00108 0.00000 -0.00983 -0.00892 2.81333 D76 -0.31777 -0.00020 0.00000 0.01797 0.01824 -0.29953 D77 1.92714 0.00154 0.00000 0.07730 0.07647 2.00361 D78 -1.22177 0.00091 0.00000 0.05305 0.05223 -1.16954 D79 -0.03893 0.00025 0.00000 0.06357 0.06381 0.02487 D80 3.09534 -0.00037 0.00000 0.03932 0.03957 3.13491 D81 2.36543 0.00038 0.00000 0.07155 0.07175 2.43717 D82 -0.78348 -0.00025 0.00000 0.04729 0.04751 -0.73597 D83 -2.65598 0.00030 0.00000 0.04545 0.04550 -2.61048 D84 0.47830 -0.00033 0.00000 0.02119 0.02126 0.49956 D85 -0.10315 0.00027 0.00000 -0.03212 -0.03288 -0.13603 D86 2.05465 0.00126 0.00000 -0.02222 -0.02306 2.03159 D87 -2.19572 0.00036 0.00000 -0.03786 -0.03854 -2.23426 D88 -2.26618 -0.00075 0.00000 -0.04349 -0.04355 -2.30973 D89 -0.10838 0.00024 0.00000 -0.03359 -0.03373 -0.14211 D90 1.92443 -0.00066 0.00000 -0.04923 -0.04921 1.87523 D91 1.98042 -0.00001 0.00000 -0.03912 -0.03932 1.94110 D92 -2.14496 0.00099 0.00000 -0.02922 -0.02950 -2.17446 D93 -0.11215 0.00009 0.00000 -0.04486 -0.04497 -0.15712 D94 0.06697 -0.00043 0.00000 -0.05304 -0.05357 0.01340 D95 -3.06891 0.00009 0.00000 -0.03403 -0.03438 -3.10329 D96 -0.06905 0.00038 0.00000 0.02292 0.02396 -0.04509 D97 3.07131 -0.00031 0.00000 0.00106 0.00252 3.07383 Item Value Threshold Converged? Maximum Force 0.010626 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.372095 0.001800 NO RMS Displacement 0.076502 0.001200 NO Predicted change in Energy=-3.152030D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834569 -0.726069 1.245249 2 6 0 1.210210 -1.309988 0.039742 3 6 0 1.172272 1.392022 0.187058 4 6 0 0.798094 0.668769 1.315631 5 6 0 -0.681732 -0.617283 -0.849610 6 6 0 -0.576476 0.789454 -0.937396 7 1 0 0.994437 2.479866 0.122695 8 1 0 1.071786 -2.391448 -0.135496 9 6 0 2.259235 0.863532 -0.686914 10 1 0 2.238955 1.360046 -1.694356 11 1 0 3.236902 1.156962 -0.209790 12 6 0 2.210042 -0.648615 -0.846968 13 1 0 2.015501 -0.911543 -1.922624 14 1 0 3.219569 -1.085146 -0.605009 15 1 0 0.392905 -1.331487 2.050668 16 1 0 0.308994 1.163634 2.167612 17 6 0 -0.199984 1.098898 -2.353579 18 6 0 -0.442694 -1.165756 -2.218175 19 8 0 -0.119212 -0.098123 -3.087039 20 1 0 -1.156821 1.522801 -0.366591 21 1 0 -1.228914 -1.189850 -0.100178 22 8 0 0.012795 2.120631 -2.979890 23 8 0 -0.490359 -2.274568 -2.721533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391156 0.000000 3 C 2.391678 2.706289 0.000000 4 C 1.397089 2.390232 1.391683 0.000000 5 C 2.588328 2.202325 2.923922 2.920974 0.000000 6 C 3.008621 2.924843 2.164626 2.641996 1.413399 7 H 3.400545 3.796898 1.104162 2.177549 3.653390 8 H 2.176285 1.104276 3.798524 3.397882 2.594696 9 C 2.879194 2.520451 1.491515 2.486574 3.296752 10 H 3.868521 3.345817 2.162997 3.407927 3.626822 11 H 3.381442 3.202435 2.115523 2.917709 4.348909 12 C 2.505054 1.491085 2.512046 2.899299 2.891945 13 H 3.385915 2.158271 3.235461 3.803389 2.917707 14 H 3.039838 2.122211 3.309857 3.553677 3.936861 15 H 1.100135 2.170777 3.390864 2.169212 3.174358 16 H 2.167478 3.385089 2.172557 1.099992 3.640994 17 C 4.165618 3.676869 2.902386 3.826784 2.332227 18 C 3.717531 2.801979 3.864646 4.170471 1.493630 19 O 4.480261 3.607318 3.822064 4.562136 2.364750 20 H 3.408971 3.713844 2.397563 2.716788 2.244767 21 H 2.506637 2.446086 3.537550 3.093176 1.090362 22 O 5.160506 4.724525 3.450336 4.601750 3.537886 23 O 4.459669 3.383341 4.966702 5.159655 2.507451 6 7 8 9 10 6 C 0.000000 7 H 2.539498 0.000000 8 H 3.671233 4.878765 0.000000 9 C 2.847715 2.206290 3.508417 0.000000 10 H 2.970726 2.470728 4.226823 1.123333 0.000000 11 H 3.899528 2.624742 4.157458 1.126757 1.800299 12 C 3.137021 3.493614 2.199838 1.521390 2.180280 13 H 3.253062 4.089934 2.504904 2.176529 2.293939 14 H 4.246712 4.264982 2.557311 2.174004 2.850832 15 H 3.790333 4.313390 2.522639 3.974374 4.967641 16 H 3.250407 2.526655 4.304041 3.470132 4.321820 17 C 1.497690 3.076629 4.326639 2.980088 2.539920 18 C 2.341184 4.564601 2.851933 3.709877 3.720927 19 O 2.370200 4.264813 3.922936 3.513174 3.102704 20 H 1.095635 2.404846 4.510149 3.493806 3.649760 21 H 2.245942 4.296484 2.595825 4.089966 4.590151 22 O 2.508197 3.273943 5.437913 3.447395 2.680835 23 O 3.546660 5.735756 3.023499 4.641941 4.659900 11 12 13 14 15 11 H 0.000000 12 C 2.172682 0.000000 13 H 2.950311 1.124283 0.000000 14 H 2.276740 1.126165 1.793328 0.000000 15 H 4.403450 3.487778 4.312334 3.886301 0.000000 16 H 3.771568 3.998240 4.893726 4.606070 2.499270 17 C 4.051097 3.336451 3.022577 4.418244 5.065144 18 C 4.792500 3.030619 2.488915 4.002620 4.353012 19 O 4.595356 3.278168 2.564082 4.275763 5.308435 20 H 4.411715 4.035044 4.290792 5.100100 4.048673 21 H 5.046093 3.560485 3.731621 4.478261 2.697498 22 O 4.358552 4.128678 3.784538 5.118639 6.112947 23 O 5.654797 3.667409 2.962335 4.433730 4.944033 16 17 18 19 20 16 H 0.000000 17 C 4.550211 0.000000 18 C 5.022571 2.281645 0.000000 19 O 5.420955 1.406181 1.414004 0.000000 20 H 2.949542 2.245741 3.341659 3.332396 0.000000 21 H 3.612052 3.372667 2.259344 3.368182 2.726655 22 O 5.244078 1.217160 3.404119 2.225258 2.924848 23 O 6.030252 3.405875 1.218649 2.237914 4.517736 21 22 23 21 H 0.000000 22 O 4.560030 0.000000 23 O 2.931481 4.431443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.174916 1.023744 -0.542647 2 6 0 1.199425 1.391458 0.378503 3 6 0 1.557481 -1.246091 -0.110508 4 6 0 2.347426 -0.337037 -0.807925 5 6 0 -0.348391 0.759992 -1.055285 6 6 0 -0.256367 -0.648453 -1.129521 7 1 0 1.520820 -2.310350 -0.402365 8 1 0 0.885784 2.444964 0.484236 9 6 0 1.189647 -0.952579 1.304824 10 1 0 0.319447 -1.583800 1.630692 11 1 0 2.063563 -1.265542 1.943498 12 6 0 0.889320 0.519034 1.547283 13 1 0 -0.184801 0.642714 1.855471 14 1 0 1.500073 0.888670 2.418258 15 1 0 2.655911 1.776883 -1.184304 16 1 0 2.948456 -0.656840 -1.671910 17 6 0 -1.340992 -1.191110 -0.250778 18 6 0 -1.525828 1.082344 -0.194668 19 8 0 -2.073111 -0.124135 0.299596 20 1 0 0.074089 -1.234805 -1.994049 21 1 0 0.040020 1.482697 -1.773424 22 8 0 -1.721663 -2.307289 0.050404 23 8 0 -2.098124 2.107375 0.132278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171294 0.8703440 0.6715654 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 469.7182684205 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=899367. SCF Done: E(RAM1) = -0.487032108394E-01 A.U. after 16 cycles Convg = 0.3154D-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 6 0.000347079 -0.003875902 -0.001436661 2 6 0.003747462 -0.002625613 0.001139713 3 6 0.004111579 0.003183936 -0.000162002 4 6 -0.001803828 0.004584180 0.000374897 5 6 0.002448455 0.007105797 -0.009239936 6 6 -0.003687431 -0.008287180 -0.006197047 7 1 0.000343007 -0.001377535 0.001054475 8 1 -0.000701073 0.001183284 0.000923701 9 6 -0.001345845 -0.000238074 0.000712505 10 1 -0.001508392 -0.000137577 0.000129268 11 1 -0.000076125 -0.000238862 -0.000255663 12 6 -0.000932156 -0.000577157 0.000156575 13 1 -0.001508570 -0.000292678 0.000042310 14 1 -0.000135997 0.000535137 0.000889871 15 1 0.001038261 -0.000184321 0.000175261 16 1 0.001161359 0.000306323 0.000246487 17 6 -0.003601082 -0.005347478 0.007931622 18 6 -0.000042512 0.008004599 0.005086622 19 8 -0.000874054 -0.004940083 0.002343886 20 1 0.001998279 -0.001896839 0.000478501 21 1 -0.002248389 0.000292230 -0.001181101 22 8 0.002129558 0.006793519 -0.002687797 23 8 0.001140416 -0.001969705 -0.000525488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009239936 RMS 0.003126072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007458086 RMS 0.001333325 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 --- -0.04089 -0.00110 0.00158 0.00339 0.00499 Eigenvalues --- 0.00672 0.00891 0.01076 0.01184 0.01336 Eigenvalues --- 0.01558 0.01618 0.01810 0.01841 0.02097 Eigenvalues --- 0.02251 0.02402 0.02670 0.03165 0.03238 Eigenvalues --- 0.03442 0.03734 0.04597 0.04775 0.05551 Eigenvalues --- 0.05771 0.06297 0.06308 0.06689 0.06804 Eigenvalues --- 0.07213 0.07489 0.08158 0.09586 0.09865 Eigenvalues --- 0.09895 0.10949 0.11076 0.15235 0.17067 Eigenvalues --- 0.22787 0.24141 0.25100 0.25775 0.26855 Eigenvalues --- 0.27496 0.28095 0.28353 0.30990 0.32267 Eigenvalues --- 0.32361 0.33011 0.33172 0.33743 0.36091 Eigenvalues --- 0.36617 0.38023 0.38119 0.43575 0.48901 Eigenvalues --- 0.68504 0.84613 1.16213 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R7 R18 1 0.47585 0.39142 0.29787 0.23277 0.22527 R12 D67 D76 D64 D7 1 0.17313 -0.14489 0.13606 0.13171 -0.13084 RFO step: Lambda0=2.050347938D-04 Lambda=-2.25421015D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07844068 RMS(Int)= 0.00338386 Iteration 2 RMS(Cart)= 0.00342309 RMS(Int)= 0.00131685 Iteration 3 RMS(Cart)= 0.00000769 RMS(Int)= 0.00131682 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62890 -0.00110 0.00000 0.00307 0.00301 2.63191 R2 2.64012 0.00319 0.00000 -0.00261 -0.00271 2.63741 R3 2.07895 -0.00019 0.00000 -0.00051 -0.00051 2.07845 R4 4.16179 0.00103 0.00000 0.01583 0.01329 4.17508 R5 2.08678 -0.00171 0.00000 -0.00631 -0.00407 2.08271 R6 2.81774 -0.00261 0.00000 -0.00398 -0.00375 2.81399 R7 4.62243 0.00129 0.00000 -0.01127 -0.01120 4.61123 R8 2.62990 -0.00094 0.00000 0.00503 0.00499 2.63489 R9 4.09055 0.00117 0.00000 -0.01648 -0.01877 4.07178 R10 2.08656 -0.00198 0.00000 -0.00475 -0.00285 2.08371 R11 2.81855 -0.00220 0.00000 -0.00153 -0.00098 2.81757 R12 4.53074 0.00011 0.00000 0.02537 0.02601 4.55674 R13 2.07868 -0.00019 0.00000 -0.00054 -0.00054 2.07814 R14 2.67094 -0.00681 0.00000 -0.00221 -0.00301 2.66793 R15 4.90326 0.00064 0.00000 0.00709 0.00718 4.91045 R16 2.82255 -0.00678 0.00000 -0.00969 -0.00947 2.81308 R17 2.06049 0.00064 0.00000 -0.00108 0.00028 2.06076 R18 4.79896 0.00078 0.00000 0.00258 0.00245 4.80141 R19 2.83022 -0.00544 0.00000 -0.00924 -0.00944 2.82079 R20 2.07045 -0.00092 0.00000 -0.00442 -0.00289 2.06756 R21 2.12279 -0.00015 0.00000 0.00062 0.00062 2.12341 R22 2.12926 -0.00024 0.00000 -0.00058 -0.00058 2.12868 R23 2.87501 -0.00003 0.00000 -0.00081 0.00018 2.87519 R24 2.12459 0.00029 0.00000 -0.00040 -0.00040 2.12419 R25 2.12814 -0.00014 0.00000 0.00051 0.00051 2.12866 R26 2.65730 0.00061 0.00000 0.00238 0.00220 2.65949 R27 2.30010 0.00746 0.00000 0.00359 0.00359 2.30369 R28 2.67208 -0.00457 0.00000 -0.00345 -0.00337 2.66871 R29 2.30291 0.00196 0.00000 0.00269 0.00269 2.30560 A1 2.05982 -0.00002 0.00000 0.00379 0.00313 2.06295 A2 2.10811 -0.00012 0.00000 -0.00178 -0.00155 2.10656 A3 2.09678 0.00010 0.00000 0.00181 0.00183 2.09861 A4 1.55674 0.00124 0.00000 0.03268 0.03107 1.58781 A5 2.11149 -0.00078 0.00000 -0.00542 -0.00505 2.10644 A6 2.10621 0.00017 0.00000 -0.00958 -0.00905 2.09717 A7 1.32812 0.00118 0.00000 0.07193 0.07186 1.39998 A8 1.76846 -0.00219 0.00000 -0.02430 -0.02416 1.74430 A9 2.00873 0.00077 0.00000 0.01199 0.01145 2.02019 A10 1.48472 0.00005 0.00000 -0.04460 -0.04346 1.44126 A11 2.23043 -0.00218 0.00000 -0.02386 -0.02636 2.20407 A12 1.63021 0.00102 0.00000 -0.00375 -0.00490 1.62531 A13 2.11295 -0.00150 0.00000 -0.00667 -0.00718 2.10578 A14 2.07942 0.00061 0.00000 0.00467 0.00492 2.08434 A15 1.52520 0.00045 0.00000 -0.05182 -0.05109 1.47411 A16 1.75761 -0.00210 0.00000 -0.00056 -0.00068 1.75693 A17 2.01785 0.00109 0.00000 -0.00088 -0.00035 2.01750 A18 1.34523 0.00054 0.00000 0.04727 0.04797 1.39319 A19 2.20430 -0.00218 0.00000 0.01450 0.01123 2.21553 A20 2.06120 -0.00106 0.00000 0.00115 0.00059 2.06180 A21 2.09415 0.00070 0.00000 0.00403 0.00406 2.09821 A22 2.11046 0.00032 0.00000 -0.00318 -0.00289 2.10758 A23 1.84851 0.00069 0.00000 0.01791 0.01461 1.86312 A24 1.68809 -0.00128 0.00000 0.03251 0.03356 1.72165 A25 2.27485 0.00032 0.00000 0.02755 0.02093 2.29577 A26 1.87198 0.00090 0.00000 -0.00054 -0.00139 1.87059 A27 2.21768 -0.00038 0.00000 -0.01070 -0.00818 2.20950 A28 1.46353 -0.00085 0.00000 0.06944 0.07063 1.53416 A29 1.36016 -0.00002 0.00000 -0.05263 -0.05123 1.30894 A30 2.11444 -0.00035 0.00000 -0.00259 -0.00445 2.10999 A31 1.88069 0.00084 0.00000 0.00459 0.00107 1.88176 A32 1.80349 -0.00144 0.00000 -0.04317 -0.04192 1.76156 A33 2.32218 0.00022 0.00000 0.01054 0.00437 2.32655 A34 1.85781 0.00095 0.00000 0.00356 0.00402 1.86183 A35 2.20729 -0.00080 0.00000 -0.00979 -0.00806 2.19922 A36 1.67266 -0.00106 0.00000 -0.07549 -0.07377 1.59889 A37 1.22881 0.00006 0.00000 0.05608 0.05723 1.28604 A38 2.08001 0.00025 0.00000 0.01253 0.01083 2.09084 A39 1.93450 -0.00077 0.00000 -0.00620 -0.00566 1.92884 A40 1.86705 0.00023 0.00000 0.00228 0.00277 1.86982 A41 1.97171 0.00026 0.00000 0.00944 0.00776 1.97947 A42 1.85493 0.00037 0.00000 -0.00062 -0.00090 1.85402 A43 1.92238 0.00019 0.00000 -0.00143 -0.00171 1.92066 A44 1.90863 -0.00027 0.00000 -0.00399 -0.00265 1.90598 A45 1.98229 0.00040 0.00000 0.00227 0.00053 1.98282 A46 1.92751 -0.00126 0.00000 -0.00248 -0.00188 1.92563 A47 1.87695 0.00022 0.00000 -0.00349 -0.00305 1.87390 A48 1.91632 0.00045 0.00000 0.00390 0.00361 1.91993 A49 1.91100 -0.00044 0.00000 -0.00659 -0.00519 1.90581 A50 1.84421 0.00064 0.00000 0.00646 0.00617 1.85038 A51 1.90897 -0.00125 0.00000 -0.00202 -0.00251 1.90646 A52 2.35174 -0.00062 0.00000 0.00157 0.00176 2.35350 A53 2.02210 0.00188 0.00000 0.00076 0.00100 2.02310 A54 1.89903 0.00080 0.00000 0.00267 0.00280 1.90183 A55 2.35507 -0.00040 0.00000 -0.00200 -0.00210 2.35297 A56 2.02877 -0.00039 0.00000 -0.00048 -0.00053 2.02825 A57 1.88503 -0.00139 0.00000 -0.00143 -0.00162 1.88341 D1 -1.21254 0.00144 0.00000 0.01350 0.01490 -1.19764 D2 -2.93443 0.00033 0.00000 -0.00329 -0.00162 -2.93605 D3 0.58009 -0.00036 0.00000 0.00372 0.00421 0.58430 D4 -1.61831 0.00152 0.00000 -0.00697 -0.00460 -1.62291 D5 1.72395 0.00122 0.00000 0.03466 0.03481 1.75876 D6 0.00206 0.00011 0.00000 0.01787 0.01829 0.02035 D7 -2.76660 -0.00057 0.00000 0.02488 0.02411 -2.74249 D8 1.31818 0.00130 0.00000 0.01418 0.01530 1.33349 D9 -0.02810 -0.00003 0.00000 0.02446 0.02424 -0.00387 D10 2.91617 -0.00024 0.00000 0.03530 0.03412 2.95029 D11 -2.96598 0.00022 0.00000 0.00389 0.00484 -2.96114 D12 -0.02170 0.00000 0.00000 0.01473 0.01472 -0.00698 D13 1.20943 -0.00037 0.00000 -0.11953 -0.11889 1.09054 D14 3.13161 0.00030 0.00000 -0.10471 -0.10447 3.02714 D15 -0.90538 -0.00059 0.00000 -0.11454 -0.11369 -1.01907 D16 1.01680 0.00008 0.00000 -0.09972 -0.09927 0.91753 D17 -0.46748 -0.00002 0.00000 -0.06206 -0.06220 -0.52968 D18 -2.62903 0.00006 0.00000 -0.06696 -0.06590 -2.69493 D19 1.64990 -0.00017 0.00000 -0.07139 -0.07055 1.57936 D20 1.20564 0.00014 0.00000 -0.04061 -0.04241 1.16324 D21 -0.95591 0.00022 0.00000 -0.04551 -0.04610 -1.00201 D22 -2.96016 0.00000 0.00000 -0.04994 -0.05075 -3.01091 D23 3.02627 -0.00036 0.00000 -0.05221 -0.05355 2.97272 D24 0.86471 -0.00028 0.00000 -0.05711 -0.05725 0.80747 D25 -1.13954 -0.00051 0.00000 -0.06154 -0.06190 -1.20144 D26 1.21000 0.00033 0.00000 0.01696 0.01483 1.22483 D27 -0.95155 0.00041 0.00000 0.01206 0.01113 -0.94042 D28 -2.95580 0.00018 0.00000 0.00763 0.00648 -2.94932 D29 1.20988 -0.00130 0.00000 0.00407 0.00301 1.21288 D30 -1.73248 -0.00112 0.00000 -0.00773 -0.00775 -1.74023 D31 2.95047 -0.00040 0.00000 0.01398 0.01279 2.96326 D32 0.00812 -0.00022 0.00000 0.00217 0.00203 0.01015 D33 -0.60966 0.00042 0.00000 0.00598 0.00572 -0.60394 D34 2.73117 0.00059 0.00000 -0.00582 -0.00504 2.72613 D35 1.67271 -0.00167 0.00000 -0.01047 -0.01328 1.65943 D36 -1.26964 -0.00150 0.00000 -0.02228 -0.02404 -1.29368 D37 -0.87998 -0.00037 0.00000 -0.10961 -0.10936 -0.98934 D38 -2.84205 -0.00112 0.00000 -0.09621 -0.09606 -2.93811 D39 1.22335 0.00014 0.00000 -0.10584 -0.10564 1.11771 D40 -0.73872 -0.00061 0.00000 -0.09243 -0.09233 -0.83105 D41 2.83777 -0.00037 0.00000 -0.06381 -0.06450 2.77326 D42 -1.43036 -0.00020 0.00000 -0.06646 -0.06695 -1.49732 D43 0.67070 -0.00022 0.00000 -0.06420 -0.06366 0.60704 D44 1.09150 -0.00050 0.00000 -0.06040 -0.05972 1.03178 D45 3.10655 -0.00033 0.00000 -0.06306 -0.06217 3.04438 D46 -1.07557 -0.00035 0.00000 -0.06080 -0.05887 -1.13445 D47 -0.70022 -0.00020 0.00000 -0.07283 -0.07291 -0.77313 D48 1.31484 -0.00003 0.00000 -0.07549 -0.07536 1.23947 D49 -2.86729 -0.00005 0.00000 -0.07323 -0.07207 -2.93936 D50 0.91498 0.00023 0.00000 -0.00261 -0.00197 0.91300 D51 2.93003 0.00040 0.00000 -0.00527 -0.00442 2.92561 D52 -1.25209 0.00038 0.00000 -0.00300 -0.00113 -1.25322 D53 -0.18739 0.00022 0.00000 0.12987 0.12973 -0.05766 D54 -0.26741 -0.00025 0.00000 0.19039 0.19037 -0.07704 D55 1.73774 -0.00063 0.00000 0.08443 0.08446 1.82221 D56 -1.95828 0.00030 0.00000 0.10089 0.10124 -1.85704 D57 -0.28811 0.00081 0.00000 0.19363 0.19472 -0.09338 D58 -0.36813 0.00034 0.00000 0.25415 0.25536 -0.11276 D59 1.63703 -0.00004 0.00000 0.14819 0.14946 1.78649 D60 -2.05899 0.00089 0.00000 0.16465 0.16624 -1.89276 D61 -1.97589 0.00105 0.00000 0.08724 0.08720 -1.88868 D62 -2.05591 0.00058 0.00000 0.14776 0.14784 -1.90806 D63 -0.05075 0.00020 0.00000 0.04179 0.04194 -0.00881 D64 2.53641 0.00113 0.00000 0.05826 0.05871 2.59512 D65 1.58495 0.00068 0.00000 0.12205 0.12151 1.70646 D66 1.50493 0.00022 0.00000 0.18258 0.18215 1.68708 D67 -2.77310 -0.00017 0.00000 0.07661 0.07624 -2.69685 D68 -0.18594 0.00077 0.00000 0.09307 0.09302 -0.09292 D69 -1.84147 -0.00053 0.00000 -0.06383 -0.06181 -1.90328 D70 1.32885 -0.00087 0.00000 -0.07259 -0.07134 1.25751 D71 0.06104 -0.00006 0.00000 -0.03274 -0.03373 0.02731 D72 -3.05182 -0.00039 0.00000 -0.04151 -0.04326 -3.09508 D73 -2.21509 -0.00024 0.00000 -0.08369 -0.08055 -2.29563 D74 0.95523 -0.00057 0.00000 -0.09246 -0.09008 0.86515 D75 2.81333 0.00025 0.00000 -0.06747 -0.06682 2.74651 D76 -0.29953 -0.00009 0.00000 -0.07623 -0.07635 -0.37589 D77 2.00361 0.00038 0.00000 -0.05009 -0.05210 1.95152 D78 -1.16954 0.00097 0.00000 -0.03715 -0.03861 -1.20814 D79 0.02487 -0.00031 0.00000 -0.03826 -0.03737 -0.01249 D80 3.13491 0.00029 0.00000 -0.02532 -0.02388 3.11104 D81 2.43717 -0.00019 0.00000 -0.06650 -0.06835 2.36882 D82 -0.73597 0.00040 0.00000 -0.05356 -0.05486 -0.79084 D83 -2.61048 -0.00073 0.00000 -0.04511 -0.04592 -2.65640 D84 0.49956 -0.00014 0.00000 -0.03217 -0.03243 0.46713 D85 -0.13603 0.00028 0.00000 0.08574 0.08568 -0.05035 D86 2.03159 -0.00073 0.00000 0.08715 0.08640 2.11799 D87 -2.23426 0.00004 0.00000 0.09338 0.09289 -2.14136 D88 -2.30973 0.00095 0.00000 0.08802 0.08872 -2.22102 D89 -0.14211 -0.00006 0.00000 0.08943 0.08943 -0.05268 D90 1.87523 0.00071 0.00000 0.09566 0.09593 1.97116 D91 1.94110 0.00055 0.00000 0.09191 0.09233 2.03343 D92 -2.17446 -0.00046 0.00000 0.09333 0.09304 -2.08142 D93 -0.15712 0.00031 0.00000 0.09955 0.09954 -0.05758 D94 0.01340 0.00022 0.00000 0.01776 0.01621 0.02961 D95 -3.10329 -0.00021 0.00000 0.00752 0.00555 -3.09774 D96 -0.04509 -0.00007 0.00000 0.00842 0.01002 -0.03507 D97 3.07383 0.00019 0.00000 0.01530 0.01752 3.09135 Item Value Threshold Converged? Maximum Force 0.007458 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.334944 0.001800 NO RMS Displacement 0.079334 0.001200 NO Predicted change in Energy=-1.587437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.826159 -0.697205 1.278682 2 6 0 1.192479 -1.331250 0.093971 3 6 0 1.177926 1.379477 0.142569 4 6 0 0.816003 0.698184 1.304030 5 6 0 -0.656421 -0.634633 -0.894737 6 6 0 -0.604174 0.776146 -0.907583 7 1 0 1.025974 2.468417 0.059106 8 1 0 1.032401 -2.413734 -0.037493 9 6 0 2.229148 0.805865 -0.745670 10 1 0 2.142887 1.229970 -1.782640 11 1 0 3.224753 1.150003 -0.346635 12 6 0 2.210526 -0.714506 -0.800808 13 1 0 2.059506 -1.059048 -1.860064 14 1 0 3.217696 -1.108872 -0.486257 15 1 0 0.388643 -1.269535 2.109779 16 1 0 0.364532 1.233079 2.152212 17 6 0 -0.260535 1.179342 -2.303107 18 6 0 -0.358873 -1.098194 -2.277693 19 8 0 -0.097375 0.025480 -3.092155 20 1 0 -1.195517 1.447445 -0.277711 21 1 0 -1.228037 -1.257780 -0.206150 22 8 0 -0.114509 2.243740 -2.879167 23 8 0 -0.313114 -2.185655 -2.828973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392747 0.000000 3 C 2.393136 2.711202 0.000000 4 C 1.395657 2.392610 1.394324 0.000000 5 C 2.631674 2.209355 2.915043 2.962940 0.000000 6 C 2.999395 2.944859 2.154694 2.629489 1.411805 7 H 3.398302 3.803473 1.102654 2.174315 3.656390 8 H 2.172861 1.102125 3.800270 3.395666 2.598497 9 C 2.885411 2.519313 1.490996 2.491956 3.228586 10 H 3.849606 3.314331 2.158688 3.401609 3.478684 11 H 3.436144 3.237420 2.116951 2.954811 4.306838 12 C 2.498210 1.489102 2.518132 2.893222 2.869597 13 H 3.391726 2.155014 3.276298 3.826964 2.913459 14 H 3.000655 2.118401 3.278410 3.498387 3.924353 15 H 1.099866 2.171047 3.392661 2.168822 3.243821 16 H 2.168445 3.390817 2.172949 1.099705 3.716798 17 C 4.187068 3.763018 2.844390 3.794981 2.330395 18 C 3.769999 2.843553 3.789231 4.175649 1.488620 19 O 4.525417 3.695380 3.731372 4.540179 2.361552 20 H 3.333025 3.682637 2.411324 2.666366 2.237497 21 H 2.595899 2.440158 3.586836 3.206952 1.090508 22 O 5.178969 4.829940 3.398268 4.555627 3.537890 23 O 4.515114 3.397119 4.874775 5.164605 2.502958 6 7 8 9 10 6 C 0.000000 7 H 2.540797 0.000000 8 H 3.689278 4.883111 0.000000 9 C 2.838101 2.204398 3.507069 0.000000 10 H 2.918565 2.484607 4.189904 1.123660 0.000000 11 H 3.887816 2.595664 4.195497 1.126449 1.799705 12 C 3.186845 3.503372 2.204089 1.521484 2.179347 13 H 3.371995 4.146614 2.492366 2.179117 2.291844 14 H 4.282231 4.230610 2.584486 2.170424 2.882014 15 H 3.778224 4.310886 2.516822 3.980997 4.947304 16 H 3.241840 2.518861 4.305822 3.472323 4.318057 17 C 1.492696 2.982762 4.440145 2.960341 2.459652 18 C 2.334636 4.483207 2.946995 3.559549 3.453147 19 O 2.364889 4.142499 4.069044 3.395247 2.860838 20 H 1.094105 2.467965 4.464305 3.515529 3.668385 21 H 2.240105 4.362966 2.544456 4.062246 4.476310 22 O 2.506142 3.159846 5.575175 3.480234 2.706647 23 O 3.542417 5.638665 3.107216 4.444372 4.335118 11 12 13 14 15 11 H 0.000000 12 C 2.170558 0.000000 13 H 2.920304 1.124073 0.000000 14 H 2.263197 1.126437 1.797563 0.000000 15 H 4.464488 3.478338 4.312279 3.843014 0.000000 16 H 3.798948 3.990127 4.921905 4.537268 2.503090 17 C 3.996983 3.456834 3.254115 4.542572 5.088418 18 C 4.650349 2.988347 2.454486 4.000150 4.453992 19 O 4.454095 3.335304 2.710421 4.366595 5.382694 20 H 4.430802 4.068020 4.402445 5.104380 3.948626 21 H 5.064039 3.531640 3.685494 4.457037 2.824415 22 O 4.331356 4.298439 4.083297 5.298077 6.122569 23 O 5.459406 3.556191 2.799527 4.372002 5.071786 16 17 18 19 20 16 H 0.000000 17 C 4.499273 0.000000 18 C 5.057885 2.279800 0.000000 19 O 5.401392 1.407343 1.412223 0.000000 20 H 2.895553 2.246842 3.343677 3.339011 0.000000 21 H 3.781868 3.357507 2.252155 3.354725 2.706366 22 O 5.154192 1.219062 3.404410 2.228527 2.927497 23 O 6.079404 3.406245 1.220072 2.237169 4.526255 21 22 23 21 H 0.000000 22 O 4.543744 0.000000 23 O 2.928692 4.434129 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.280889 0.780833 -0.639996 2 6 0 1.350096 1.368125 0.213501 3 6 0 1.409537 -1.337653 0.052726 4 6 0 2.310683 -0.611895 -0.725316 5 6 0 -0.311236 0.719022 -1.090297 6 6 0 -0.290174 -0.692562 -1.103798 7 1 0 1.279087 -2.421575 -0.102007 8 1 0 1.155568 2.452202 0.173331 9 6 0 1.033176 -0.829892 1.403133 10 1 0 0.057280 -1.277729 1.734314 11 1 0 1.812083 -1.202351 2.126642 12 6 0 0.963356 0.688018 1.480509 13 1 0 -0.065721 1.009921 1.798188 14 1 0 1.664406 1.050518 2.284239 15 1 0 2.850958 1.391940 -1.355031 16 1 0 2.899190 -1.105748 -1.512158 17 6 0 -1.414037 -1.146052 -0.232352 18 6 0 -1.449593 1.133460 -0.225210 19 8 0 -2.073248 -0.020966 0.297025 20 1 0 0.042741 -1.322952 -1.933763 21 1 0 0.073128 1.382390 -1.865806 22 8 0 -1.869182 -2.230355 0.088960 23 8 0 -1.940685 2.203192 0.095846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2170249 0.8735044 0.6724402 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 469.9252540655 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=899367. SCF Done: E(RAM1) = -0.501023560357E-01 A.U. after 16 cycles Convg = 0.5213D-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 6 -0.000075849 -0.004508791 -0.002089318 2 6 0.000770073 0.000370350 0.001986295 3 6 0.002853080 0.000837864 0.001508489 4 6 -0.000725796 0.004390763 -0.001137278 5 6 0.001818842 0.004769981 -0.002973033 6 6 -0.002953963 -0.005281979 -0.003342069 7 1 -0.000186198 -0.000230048 0.000312290 8 1 -0.000426095 0.000189567 0.000097592 9 6 -0.000660295 0.000196912 0.000291007 10 1 -0.000798640 0.000012487 0.000043871 11 1 -0.000037562 -0.000095101 -0.000048953 12 6 -0.000338533 -0.000427646 -0.000160000 13 1 -0.000806103 -0.000040993 -0.000059843 14 1 -0.000105648 0.000106633 0.000280341 15 1 0.000475936 -0.000108113 0.000116473 16 1 0.000665580 0.000186300 0.000219803 17 6 -0.000647763 -0.002294384 0.002802423 18 6 -0.000216824 0.002419690 0.001878300 19 8 -0.000541009 -0.002958240 0.000951639 20 1 0.001058113 -0.000645247 0.000294777 21 1 -0.000805234 -0.000146009 -0.000080358 22 8 0.000820407 0.003299270 -0.000703989 23 8 0.000863482 -0.000043267 -0.000188459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281979 RMS 0.001684631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003822781 RMS 0.000693978 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 24 25 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 --- -0.04186 -0.00018 0.00129 0.00244 0.00372 Eigenvalues --- 0.00665 0.00888 0.01081 0.01182 0.01331 Eigenvalues --- 0.01565 0.01652 0.01818 0.01847 0.02089 Eigenvalues --- 0.02255 0.02429 0.02670 0.03192 0.03246 Eigenvalues --- 0.03446 0.03746 0.04652 0.04787 0.05585 Eigenvalues --- 0.05790 0.06310 0.06396 0.06689 0.06944 Eigenvalues --- 0.07275 0.07503 0.08171 0.09735 0.09897 Eigenvalues --- 0.09951 0.10982 0.11095 0.15275 0.17090 Eigenvalues --- 0.22793 0.24179 0.25141 0.25870 0.26895 Eigenvalues --- 0.27562 0.28114 0.28377 0.31061 0.32267 Eigenvalues --- 0.32362 0.33028 0.33392 0.33725 0.36101 Eigenvalues --- 0.36632 0.38043 0.38128 0.43634 0.48960 Eigenvalues --- 0.68600 0.84641 1.16216 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.45494 -0.41402 -0.27954 -0.24985 -0.21583 R12 D64 D67 D7 D76 1 -0.18484 -0.13791 0.13647 0.13140 -0.12737 RFO step: Lambda0=7.550020920D-05 Lambda=-2.08305904D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.02879830 RMS(Int)= 0.00054888 Iteration 2 RMS(Cart)= 0.00057215 RMS(Int)= 0.00025914 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00025914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63191 -0.00220 0.00000 -0.00414 -0.00398 2.62793 R2 2.63741 0.00320 0.00000 0.00258 0.00284 2.64025 R3 2.07845 -0.00005 0.00000 -0.00037 -0.00037 2.07807 R4 4.17508 -0.00005 0.00000 -0.14671 -0.14682 4.02825 R5 2.08271 -0.00040 0.00000 0.00058 0.00050 2.08321 R6 2.81399 -0.00096 0.00000 0.00725 0.00717 2.82116 R7 4.61123 0.00026 0.00000 -0.06970 -0.06958 4.54165 R8 2.63489 -0.00165 0.00000 -0.00700 -0.00692 2.62797 R9 4.07178 0.00069 0.00000 0.12185 0.12145 4.19324 R10 2.08371 -0.00070 0.00000 -0.00299 -0.00299 2.08072 R11 2.81757 -0.00118 0.00000 -0.00870 -0.00851 2.80906 R12 4.55674 0.00015 0.00000 0.03584 0.03586 4.59260 R13 2.07814 -0.00001 0.00000 0.00014 0.00014 2.07828 R14 2.66793 -0.00382 0.00000 -0.01958 -0.01984 2.64809 R15 4.91045 0.00009 0.00000 -0.12675 -0.12666 4.78378 R16 2.81308 -0.00239 0.00000 0.00137 0.00143 2.81452 R17 2.06076 0.00075 0.00000 0.00592 0.00586 2.06663 R18 4.80141 0.00063 0.00000 0.12390 0.12397 4.92538 R19 2.82079 -0.00196 0.00000 -0.01852 -0.01850 2.80229 R20 2.06756 -0.00028 0.00000 -0.00178 -0.00176 2.06580 R21 2.12341 0.00003 0.00000 0.00205 0.00205 2.12546 R22 2.12868 -0.00008 0.00000 -0.00050 -0.00050 2.12818 R23 2.87519 0.00022 0.00000 0.00100 0.00114 2.87633 R24 2.12419 0.00018 0.00000 0.00068 0.00068 2.12487 R25 2.12866 -0.00005 0.00000 -0.00126 -0.00126 2.12739 R26 2.65949 0.00057 0.00000 0.01041 0.01029 2.66979 R27 2.30369 0.00331 0.00000 0.00516 0.00516 2.30885 R28 2.66871 -0.00233 0.00000 -0.00837 -0.00846 2.66025 R29 2.30560 0.00016 0.00000 0.00067 0.00067 2.30628 A1 2.06295 -0.00019 0.00000 -0.00207 -0.00172 2.06123 A2 2.10656 0.00002 0.00000 0.00172 0.00159 2.10814 A3 2.09861 0.00015 0.00000 0.00033 0.00014 2.09875 A4 1.58781 0.00055 0.00000 0.02630 0.02654 1.61436 A5 2.10644 -0.00048 0.00000 -0.00577 -0.00603 2.10041 A6 2.09717 0.00035 0.00000 -0.00413 -0.00493 2.09224 A7 1.39998 0.00033 0.00000 0.01944 0.01970 1.41967 A8 1.74430 -0.00110 0.00000 0.01225 0.01232 1.75662 A9 2.02019 0.00023 0.00000 -0.00561 -0.00563 2.01455 A10 1.44126 0.00006 0.00000 -0.00165 -0.00168 1.43958 A11 2.20407 -0.00095 0.00000 0.02147 0.02141 2.22548 A12 1.62531 0.00034 0.00000 -0.02001 -0.01994 1.60536 A13 2.10578 -0.00072 0.00000 -0.00363 -0.00449 2.10128 A14 2.08434 0.00047 0.00000 0.01598 0.01466 2.09901 A15 1.47411 0.00014 0.00000 -0.01281 -0.01289 1.46123 A16 1.75693 -0.00112 0.00000 -0.05359 -0.05301 1.70391 A17 2.01750 0.00046 0.00000 0.01389 0.01370 2.03121 A18 1.39319 0.00019 0.00000 0.00593 0.00612 1.39931 A19 2.21553 -0.00118 0.00000 -0.05888 -0.05868 2.15685 A20 2.06180 -0.00051 0.00000 0.00485 0.00511 2.06691 A21 2.09821 0.00032 0.00000 -0.00251 -0.00261 2.09560 A22 2.10758 0.00017 0.00000 -0.00100 -0.00117 2.10640 A23 1.86312 0.00049 0.00000 0.01565 0.01529 1.87841 A24 1.72165 -0.00080 0.00000 -0.00192 -0.00153 1.72013 A25 2.29577 0.00039 0.00000 0.02727 0.02720 2.32298 A26 1.87059 0.00046 0.00000 -0.00560 -0.00572 1.86487 A27 2.20950 -0.00031 0.00000 -0.00943 -0.01013 2.19937 A28 1.53416 -0.00069 0.00000 -0.00825 -0.00811 1.52605 A29 1.30894 0.00001 0.00000 0.02380 0.02367 1.33261 A30 2.10999 -0.00003 0.00000 -0.00717 -0.00771 2.10228 A31 1.88176 0.00038 0.00000 -0.00751 -0.00780 1.87396 A32 1.76156 -0.00090 0.00000 -0.01917 -0.01901 1.74255 A33 2.32655 0.00014 0.00000 -0.02140 -0.02144 2.30511 A34 1.86183 0.00054 0.00000 0.01353 0.01327 1.87510 A35 2.19922 -0.00027 0.00000 0.01158 0.01046 2.20969 A36 1.59889 -0.00068 0.00000 -0.00611 -0.00604 1.59285 A37 1.28604 -0.00010 0.00000 -0.03358 -0.03346 1.25258 A38 2.09084 0.00007 0.00000 0.01114 0.00994 2.10078 A39 1.92884 -0.00043 0.00000 -0.00972 -0.00974 1.91910 A40 1.86982 0.00013 0.00000 0.00664 0.00655 1.87636 A41 1.97947 0.00004 0.00000 -0.00001 0.00016 1.97963 A42 1.85402 0.00019 0.00000 0.00311 0.00317 1.85719 A43 1.92066 0.00014 0.00000 -0.00113 -0.00127 1.91939 A44 1.90598 -0.00006 0.00000 0.00170 0.00168 1.90765 A45 1.98282 0.00012 0.00000 0.00252 0.00242 1.98524 A46 1.92563 -0.00055 0.00000 -0.00751 -0.00752 1.91811 A47 1.87390 0.00009 0.00000 0.00130 0.00137 1.87527 A48 1.91993 0.00020 0.00000 -0.00110 -0.00102 1.91891 A49 1.90581 -0.00013 0.00000 -0.00023 -0.00026 1.90555 A50 1.85038 0.00028 0.00000 0.00540 0.00539 1.85577 A51 1.90646 -0.00070 0.00000 -0.00622 -0.00639 1.90007 A52 2.35350 -0.00062 0.00000 0.00029 0.00026 2.35377 A53 2.02310 0.00132 0.00000 0.00626 0.00623 2.02933 A54 1.90183 0.00034 0.00000 0.00166 0.00161 1.90344 A55 2.35297 0.00024 0.00000 -0.00041 -0.00042 2.35255 A56 2.02825 -0.00057 0.00000 -0.00107 -0.00107 2.02717 A57 1.88341 -0.00063 0.00000 -0.00273 -0.00304 1.88038 D1 -1.19764 0.00064 0.00000 -0.02443 -0.02460 -1.22224 D2 -2.93605 0.00013 0.00000 -0.04370 -0.04378 -2.97982 D3 0.58430 -0.00026 0.00000 0.00499 0.00489 0.58919 D4 -1.62291 0.00058 0.00000 -0.03094 -0.03107 -1.65398 D5 1.75876 0.00058 0.00000 -0.02452 -0.02452 1.73424 D6 0.02035 0.00006 0.00000 -0.04379 -0.04370 -0.02335 D7 -2.74249 -0.00033 0.00000 0.00490 0.00497 -2.73752 D8 1.33349 0.00052 0.00000 -0.03103 -0.03099 1.30249 D9 -0.00387 -0.00005 0.00000 -0.01182 -0.01157 -0.01544 D10 2.95029 -0.00013 0.00000 -0.00391 -0.00363 2.94667 D11 -2.96114 0.00003 0.00000 -0.01188 -0.01181 -2.97294 D12 -0.00698 -0.00005 0.00000 -0.00397 -0.00386 -0.01084 D13 1.09054 0.00004 0.00000 0.00688 0.00704 1.09757 D14 3.02714 0.00036 0.00000 0.00445 0.00453 3.03166 D15 -1.01907 -0.00031 0.00000 0.00394 0.00422 -1.01485 D16 0.91753 0.00002 0.00000 0.00151 0.00171 0.91924 D17 -0.52968 0.00007 0.00000 -0.02578 -0.02581 -0.55549 D18 -2.69493 0.00013 0.00000 -0.02036 -0.02043 -2.71536 D19 1.57936 0.00004 0.00000 -0.02359 -0.02366 1.55569 D20 1.16324 0.00014 0.00000 0.01174 0.01185 1.17509 D21 -1.00201 0.00021 0.00000 0.01716 0.01723 -0.98478 D22 -3.01091 0.00011 0.00000 0.01393 0.01399 -2.99692 D23 2.97272 -0.00015 0.00000 0.02066 0.02066 2.99337 D24 0.80747 -0.00009 0.00000 0.02608 0.02604 0.83350 D25 -1.20144 -0.00018 0.00000 0.02285 0.02280 -1.17863 D26 1.22483 0.00015 0.00000 0.01427 0.01445 1.23928 D27 -0.94042 0.00022 0.00000 0.01969 0.01983 -0.92059 D28 -2.94932 0.00013 0.00000 0.01646 0.01660 -2.93273 D29 1.21288 -0.00071 0.00000 -0.03910 -0.03889 1.17399 D30 -1.74023 -0.00065 0.00000 -0.04689 -0.04673 -1.78696 D31 2.96326 -0.00037 0.00000 -0.04154 -0.04126 2.92201 D32 0.01015 -0.00031 0.00000 -0.04933 -0.04910 -0.03895 D33 -0.60394 0.00029 0.00000 0.03208 0.03232 -0.57163 D34 2.72613 0.00036 0.00000 0.02429 0.02448 2.75061 D35 1.65943 -0.00087 0.00000 -0.04135 -0.04151 1.61792 D36 -1.29368 -0.00081 0.00000 -0.04914 -0.04935 -1.34303 D37 -0.98934 -0.00018 0.00000 0.01393 0.01362 -0.97573 D38 -2.93811 -0.00052 0.00000 0.00963 0.00946 -2.92865 D39 1.11771 0.00020 0.00000 0.01600 0.01653 1.13424 D40 -0.83105 -0.00014 0.00000 0.01170 0.01237 -0.81868 D41 2.77326 -0.00029 0.00000 -0.06113 -0.06136 2.71190 D42 -1.49732 -0.00022 0.00000 -0.05876 -0.05903 -1.55635 D43 0.60704 -0.00018 0.00000 -0.05209 -0.05232 0.55472 D44 1.03178 -0.00015 0.00000 -0.00965 -0.00946 1.02232 D45 3.04438 -0.00008 0.00000 -0.00727 -0.00713 3.03725 D46 -1.13445 -0.00004 0.00000 -0.00060 -0.00042 -1.13487 D47 -0.77313 0.00006 0.00000 0.00468 0.00503 -0.76810 D48 1.23947 0.00013 0.00000 0.00705 0.00735 1.24683 D49 -2.93936 0.00017 0.00000 0.01372 0.01407 -2.92529 D50 0.91300 0.00002 0.00000 -0.00941 -0.00953 0.90347 D51 2.92561 0.00009 0.00000 -0.00703 -0.00720 2.91840 D52 -1.25322 0.00013 0.00000 -0.00036 -0.00049 -1.25371 D53 -0.05766 0.00009 0.00000 -0.01014 -0.00996 -0.06763 D54 -0.07704 -0.00018 0.00000 -0.02104 -0.02067 -0.09771 D55 1.82221 -0.00054 0.00000 -0.02908 -0.02905 1.79316 D56 -1.85704 0.00016 0.00000 0.04216 0.04251 -1.81453 D57 -0.09338 0.00027 0.00000 -0.01520 -0.01540 -0.10878 D58 -0.11276 0.00000 0.00000 -0.02609 -0.02611 -0.13887 D59 1.78649 -0.00035 0.00000 -0.03414 -0.03449 1.75200 D60 -1.89276 0.00034 0.00000 0.03711 0.03708 -1.85568 D61 -1.88868 0.00062 0.00000 -0.01205 -0.01206 -1.90074 D62 -1.90806 0.00035 0.00000 -0.02294 -0.02277 -1.93083 D63 -0.00881 -0.00001 0.00000 -0.03099 -0.03115 -0.03996 D64 2.59512 0.00068 0.00000 0.04025 0.04041 2.63554 D65 1.70646 0.00034 0.00000 0.04029 0.04009 1.74655 D66 1.68708 0.00007 0.00000 0.02940 0.02938 1.71646 D67 -2.69685 -0.00029 0.00000 0.02135 0.02100 -2.67585 D68 -0.09292 0.00040 0.00000 0.09260 0.09256 -0.00035 D69 -1.90328 -0.00031 0.00000 -0.00388 -0.00378 -1.90706 D70 1.25751 -0.00053 0.00000 -0.01684 -0.01665 1.24086 D71 0.02731 0.00003 0.00000 0.01077 0.01058 0.03790 D72 -3.09508 -0.00018 0.00000 -0.00219 -0.00228 -3.09737 D73 -2.29563 -0.00022 0.00000 -0.01396 -0.01411 -2.30975 D74 0.86515 -0.00044 0.00000 -0.02692 -0.02698 0.83818 D75 2.74651 0.00020 0.00000 -0.03872 -0.03887 2.70764 D76 -0.37589 -0.00002 0.00000 -0.05168 -0.05173 -0.42762 D77 1.95152 0.00025 0.00000 0.03046 0.03011 1.98162 D78 -1.20814 0.00050 0.00000 0.05508 0.05482 -1.15332 D79 -0.01249 0.00001 0.00000 0.04193 0.04208 0.02959 D80 3.11104 0.00027 0.00000 0.06655 0.06679 -3.10536 D81 2.36882 0.00004 0.00000 0.02031 0.02027 2.38910 D82 -0.79084 0.00029 0.00000 0.04493 0.04498 -0.74585 D83 -2.65640 -0.00049 0.00000 -0.02409 -0.02423 -2.68063 D84 0.46713 -0.00023 0.00000 0.00053 0.00047 0.46761 D85 -0.05035 0.00007 0.00000 0.04676 0.04681 -0.00354 D86 2.11799 -0.00040 0.00000 0.03788 0.03791 2.15590 D87 -2.14136 -0.00003 0.00000 0.04363 0.04368 -2.09769 D88 -2.22102 0.00049 0.00000 0.06043 0.06046 -2.16056 D89 -0.05268 0.00002 0.00000 0.05155 0.05155 -0.00112 D90 1.97116 0.00039 0.00000 0.05730 0.05732 2.02848 D91 2.03343 0.00022 0.00000 0.05634 0.05639 2.08982 D92 -2.08142 -0.00026 0.00000 0.04746 0.04749 -2.03393 D93 -0.05758 0.00012 0.00000 0.05321 0.05325 -0.00433 D94 0.02961 -0.00001 0.00000 -0.03525 -0.03516 -0.00555 D95 -3.09774 -0.00020 0.00000 -0.05462 -0.05465 3.13079 D96 -0.03507 0.00000 0.00000 0.01570 0.01577 -0.01930 D97 3.09135 0.00018 0.00000 0.02595 0.02594 3.11729 Item Value Threshold Converged? Maximum Force 0.003823 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.142222 0.001800 NO RMS Displacement 0.028853 0.001200 NO Predicted change in Energy=-9.264529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807308 -0.691642 1.269119 2 6 0 1.148766 -1.310806 0.071653 3 6 0 1.208519 1.400757 0.175212 4 6 0 0.829328 0.704495 1.317744 5 6 0 -0.637332 -0.650910 -0.886659 6 6 0 -0.609320 0.749762 -0.918165 7 1 0 1.043007 2.486995 0.104157 8 1 0 0.998861 -2.395339 -0.057094 9 6 0 2.214979 0.823825 -0.754221 10 1 0 2.076369 1.252910 -1.784622 11 1 0 3.231291 1.159487 -0.403890 12 6 0 2.180726 -0.696654 -0.815260 13 1 0 2.023675 -1.034505 -1.876177 14 1 0 3.182153 -1.102156 -0.498932 15 1 0 0.364211 -1.267780 2.094349 16 1 0 0.393659 1.232835 2.178306 17 6 0 -0.236166 1.155854 -2.294706 18 6 0 -0.334257 -1.119931 -2.267388 19 8 0 -0.081817 -0.003606 -3.087046 20 1 0 -1.179128 1.427731 -0.277306 21 1 0 -1.237464 -1.267040 -0.211225 22 8 0 -0.039248 2.223737 -2.854723 23 8 0 -0.268047 -2.211282 -2.809618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390641 0.000000 3 C 2.394940 2.714198 0.000000 4 C 1.397158 2.390863 1.390664 0.000000 5 C 2.595385 2.131659 2.957038 2.974493 0.000000 6 C 2.978035 2.883842 2.218965 2.659144 1.401307 7 H 3.393585 3.799412 1.101070 2.166969 3.694822 8 H 2.167514 1.102388 3.808972 3.395275 2.531469 9 C 2.893456 2.524981 1.486492 2.495458 3.213731 10 H 3.836291 3.298309 2.148481 3.388295 3.434391 11 H 3.478697 3.265793 2.117824 2.990062 4.298471 12 C 2.496185 1.492896 2.515025 2.887768 2.819334 13 H 3.389689 2.153103 3.286819 3.827757 2.864830 14 H 2.989050 2.122208 3.257956 3.478518 3.865543 15 H 1.099670 2.169948 3.393675 2.170096 3.204688 16 H 2.168257 3.387962 2.169004 1.099780 3.742386 17 C 4.147641 3.688102 2.871861 3.793257 2.325495 18 C 3.740787 2.776131 3.834100 4.187557 1.489378 19 O 4.498901 3.633247 3.778827 4.553435 2.359937 20 H 3.290760 3.611156 2.430300 2.664799 2.232847 21 H 2.589129 2.403337 3.639960 3.239803 1.093611 22 O 5.120758 4.740047 3.378569 4.524600 3.534767 23 O 4.483502 3.334657 4.912869 5.171181 2.503778 6 7 8 9 10 6 C 0.000000 7 H 2.606397 0.000000 8 H 3.635842 4.885195 0.000000 9 C 2.830022 2.208272 3.511118 0.000000 10 H 2.866501 2.481590 4.177930 1.124745 0.000000 11 H 3.896491 2.609401 4.211983 1.126184 1.802497 12 C 3.144370 3.503620 2.203894 1.522089 2.179760 13 H 3.321756 4.157451 2.492223 2.179169 2.289853 14 H 4.240357 4.221571 2.575715 2.170254 2.902084 15 H 3.754128 4.303482 2.510553 3.989299 4.932725 16 H 3.290511 2.509315 4.304292 3.476235 4.305428 17 C 1.482908 3.027006 4.375290 2.914009 2.370111 18 C 2.322028 4.531114 2.879109 3.544921 3.416805 19 O 2.355816 4.201441 4.008598 3.376683 2.816543 20 H 1.093172 2.491072 4.405451 3.480246 3.591772 21 H 2.227515 4.403725 2.509575 4.072582 4.450530 22 O 2.499568 3.161575 5.499115 3.384288 2.561925 23 O 3.530134 5.681792 3.035675 4.427409 4.306685 11 12 13 14 15 11 H 0.000000 12 C 2.172136 0.000000 13 H 2.905094 1.124435 0.000000 14 H 2.264173 1.125768 1.800959 0.000000 15 H 4.511426 3.477317 4.309677 3.833189 0.000000 16 H 3.837352 3.984717 4.923070 4.516136 2.502198 17 C 3.949489 3.385544 3.174858 4.473066 5.049579 18 C 4.624014 2.934787 2.391692 3.936101 4.419781 19 O 4.419141 3.280309 2.638571 4.307975 5.352003 20 H 4.420382 4.011362 4.344761 5.046803 3.907995 21 H 5.088706 3.517701 3.668947 4.432040 2.807318 22 O 4.223226 4.197187 3.978612 5.195069 6.070155 23 O 5.421714 3.502578 2.740092 4.298059 5.033770 16 17 18 19 20 16 H 0.000000 17 C 4.517791 0.000000 18 C 5.082280 2.278061 0.000000 19 O 5.429438 1.412789 1.407745 0.000000 20 H 2.922614 2.243434 3.341379 3.338781 0.000000 21 H 3.823584 3.348716 2.250607 3.346959 2.696212 22 O 5.147881 1.221790 3.407654 2.239832 2.928486 23 O 6.097474 3.406428 1.220429 2.232819 4.526046 21 22 23 21 H 0.000000 22 O 4.539750 0.000000 23 O 2.929678 4.441146 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.230981 0.884937 -0.602242 2 6 0 1.238414 1.396840 0.226401 3 6 0 1.503252 -1.299151 0.057990 4 6 0 2.359549 -0.503190 -0.695103 5 6 0 -0.316960 0.737963 -1.073854 6 6 0 -0.259074 -0.661030 -1.129787 7 1 0 1.430627 -2.380133 -0.138374 8 1 0 1.002206 2.473540 0.212968 9 6 0 1.024084 -0.835556 1.386574 10 1 0 0.048969 -1.336026 1.639025 11 1 0 1.769061 -1.184015 2.155910 12 6 0 0.872563 0.675995 1.481500 13 1 0 -0.179196 0.938025 1.780660 14 1 0 1.540517 1.063951 2.300452 15 1 0 2.777868 1.539598 -1.296221 16 1 0 3.001280 -0.946508 -1.470451 17 6 0 -1.347549 -1.185493 -0.270033 18 6 0 -1.484466 1.087850 -0.217842 19 8 0 -2.073356 -0.096922 0.263063 20 1 0 0.136065 -1.264789 -1.950984 21 1 0 0.027923 1.427345 -1.849607 22 8 0 -1.723673 -2.299989 0.060425 23 8 0 -2.012983 2.131164 0.130887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216928 0.8877223 0.6790815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2212169432 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=899367. SCF Done: E(RAM1) = -0.498665979846E-01 A.U. after 16 cycles Convg = 0.2753D-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 6 -0.000013378 -0.001259870 0.002168010 2 6 0.006694155 -0.002566100 0.000032483 3 6 -0.000683846 -0.001241282 0.002650360 4 6 -0.000545938 0.004218823 -0.000799919 5 6 -0.005150867 -0.003815475 -0.001711341 6 6 -0.002694146 0.006935800 0.003115308 7 1 0.000412726 0.000498321 -0.000339655 8 1 -0.000357777 -0.000445025 -0.000352595 9 6 0.000328696 -0.000507127 -0.000396066 10 1 0.001382704 0.000015874 0.000153701 11 1 -0.000066638 -0.000090975 -0.000046136 12 6 -0.000513676 -0.000798374 0.000466876 13 1 0.000655788 0.000137647 0.000080318 14 1 -0.000138818 -0.000008020 0.000205761 15 1 0.000407876 -0.000108552 0.000308849 16 1 0.000444914 0.000169320 0.000237593 17 6 0.000170183 0.002144555 -0.003771486 18 6 0.000334221 -0.001880349 -0.001805236 19 8 0.000195394 0.002357755 -0.000128407 20 1 0.000807962 -0.000566133 0.000148996 21 1 -0.000677020 -0.000142216 -0.000575253 22 8 -0.001014277 -0.002761338 0.000129048 23 8 0.000021764 -0.000287260 0.000228790 ------------------------------------------------------------------- Cartesian Forces: Max 0.006935800 RMS 0.001873439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005759407 RMS 0.000880196 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 --- -0.04174 0.00016 0.00221 0.00360 0.00463 Eigenvalues --- 0.00717 0.00891 0.01081 0.01193 0.01335 Eigenvalues --- 0.01567 0.01650 0.01815 0.01861 0.02095 Eigenvalues --- 0.02274 0.02447 0.02679 0.03189 0.03249 Eigenvalues --- 0.03444 0.03748 0.04679 0.04766 0.05585 Eigenvalues --- 0.05814 0.06297 0.06427 0.06685 0.07033 Eigenvalues --- 0.07367 0.07499 0.08167 0.09873 0.09946 Eigenvalues --- 0.09968 0.10956 0.11107 0.15265 0.17179 Eigenvalues --- 0.22795 0.24365 0.25164 0.25882 0.26896 Eigenvalues --- 0.27622 0.28109 0.28727 0.31047 0.32267 Eigenvalues --- 0.32362 0.33012 0.33296 0.33810 0.36115 Eigenvalues --- 0.36636 0.38045 0.38149 0.43640 0.49149 Eigenvalues --- 0.68628 0.84773 1.16220 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 -0.43469 -0.43051 -0.27217 -0.25590 -0.20228 R12 D64 D67 D7 D34 1 -0.19203 -0.14564 0.13218 0.12958 -0.12835 RFO step: Lambda0=1.631752892D-04 Lambda=-1.26094179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03513512 RMS(Int)= 0.00055391 Iteration 2 RMS(Cart)= 0.00062683 RMS(Int)= 0.00022384 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00022384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62793 0.00291 0.00000 0.01077 0.01073 2.63866 R2 2.64025 0.00312 0.00000 -0.00047 -0.00049 2.63976 R3 2.07807 0.00012 0.00000 -0.00057 -0.00057 2.07751 R4 4.02825 0.00333 0.00000 0.03422 0.03397 4.06222 R5 2.08321 -0.00012 0.00000 0.00001 0.00033 2.08354 R6 2.82116 -0.00077 0.00000 -0.00551 -0.00549 2.81567 R7 4.54165 0.00173 0.00000 0.02369 0.02374 4.56539 R8 2.62797 -0.00118 0.00000 0.00153 0.00156 2.62953 R9 4.19324 0.00183 0.00000 -0.04728 -0.04762 4.14562 R10 2.08072 0.00049 0.00000 0.00313 0.00350 2.08422 R11 2.80906 0.00189 0.00000 0.00606 0.00620 2.81526 R12 4.59260 0.00039 0.00000 -0.01519 -0.01537 4.57723 R13 2.07828 0.00009 0.00000 -0.00021 -0.00021 2.07807 R14 2.64809 0.00576 0.00000 0.02842 0.02812 2.67621 R15 4.78378 0.00156 0.00000 0.01736 0.01734 4.80112 R16 2.81452 0.00198 0.00000 0.00250 0.00251 2.81702 R17 2.06663 -0.00090 0.00000 -0.00193 -0.00172 2.06491 R18 4.92538 0.00053 0.00000 -0.04416 -0.04415 4.88123 R19 2.80229 0.00297 0.00000 0.01088 0.01080 2.81309 R20 2.06580 -0.00104 0.00000 -0.00282 -0.00246 2.06333 R21 2.12546 -0.00031 0.00000 -0.00143 -0.00143 2.12404 R22 2.12818 -0.00010 0.00000 0.00001 0.00001 2.12819 R23 2.87633 0.00039 0.00000 -0.00033 -0.00013 2.87621 R24 2.12487 -0.00021 0.00000 -0.00113 -0.00113 2.12375 R25 2.12739 -0.00006 0.00000 0.00074 0.00074 2.12813 R26 2.66979 -0.00054 0.00000 -0.00696 -0.00689 2.66289 R27 2.30885 -0.00264 0.00000 -0.00223 -0.00223 2.30661 R28 2.66025 0.00167 0.00000 0.00229 0.00241 2.66266 R29 2.30628 0.00016 0.00000 -0.00105 -0.00105 2.30522 A1 2.06123 -0.00022 0.00000 -0.00149 -0.00156 2.05967 A2 2.10814 0.00019 0.00000 0.00050 0.00051 2.10866 A3 2.09875 0.00004 0.00000 0.00330 0.00326 2.10201 A4 1.61436 -0.00042 0.00000 0.00662 0.00659 1.62094 A5 2.10041 0.00091 0.00000 0.00232 0.00229 2.10271 A6 2.09224 -0.00063 0.00000 -0.00511 -0.00514 2.08710 A7 1.41967 0.00007 0.00000 0.02373 0.02380 1.44347 A8 1.75662 0.00108 0.00000 0.00081 0.00073 1.75735 A9 2.01455 -0.00020 0.00000 0.00282 0.00292 2.01747 A10 1.43958 -0.00048 0.00000 -0.01928 -0.01918 1.42039 A11 2.22548 0.00065 0.00000 -0.00456 -0.00493 2.22055 A12 1.60536 0.00048 0.00000 0.00707 0.00685 1.61221 A13 2.10128 0.00046 0.00000 0.00380 0.00336 2.10465 A14 2.09901 -0.00038 0.00000 -0.00410 -0.00416 2.09485 A15 1.46123 0.00025 0.00000 -0.01431 -0.01432 1.44690 A16 1.70391 0.00081 0.00000 0.02583 0.02598 1.72990 A17 2.03121 -0.00025 0.00000 -0.01023 -0.01022 2.02099 A18 1.39931 -0.00017 0.00000 0.01549 0.01565 1.41496 A19 2.15685 0.00061 0.00000 0.03245 0.03211 2.18896 A20 2.06691 -0.00017 0.00000 -0.00405 -0.00410 2.06281 A21 2.09560 0.00026 0.00000 0.00596 0.00586 2.10146 A22 2.10640 -0.00002 0.00000 0.00168 0.00158 2.10798 A23 1.87841 -0.00054 0.00000 -0.00065 -0.00120 1.87722 A24 1.72013 0.00079 0.00000 0.01387 0.01419 1.73432 A25 2.32298 -0.00069 0.00000 -0.00024 -0.00121 2.32177 A26 1.86487 -0.00031 0.00000 -0.00015 -0.00034 1.86454 A27 2.19937 0.00074 0.00000 -0.00274 -0.00232 2.19704 A28 1.52605 0.00065 0.00000 0.02730 0.02768 1.55373 A29 1.33261 -0.00033 0.00000 -0.01587 -0.01576 1.31685 A30 2.10228 -0.00029 0.00000 -0.00149 -0.00169 2.10059 A31 1.87396 -0.00055 0.00000 -0.00440 -0.00488 1.86908 A32 1.74255 0.00164 0.00000 0.01042 0.01066 1.75320 A33 2.30511 -0.00040 0.00000 0.00198 0.00094 2.30605 A34 1.87510 -0.00121 0.00000 -0.00909 -0.00926 1.86584 A35 2.20969 0.00045 0.00000 -0.00568 -0.00523 2.20446 A36 1.59285 0.00128 0.00000 -0.00928 -0.00892 1.58392 A37 1.25258 -0.00011 0.00000 0.02855 0.02873 1.28132 A38 2.10078 0.00059 0.00000 0.00530 0.00483 2.10561 A39 1.91910 0.00051 0.00000 0.00462 0.00469 1.92379 A40 1.87636 -0.00033 0.00000 -0.00096 -0.00099 1.87538 A41 1.97963 0.00053 0.00000 0.00106 0.00098 1.98061 A42 1.85719 -0.00023 0.00000 -0.00484 -0.00485 1.85234 A43 1.91939 -0.00060 0.00000 0.00152 0.00135 1.92074 A44 1.90765 0.00007 0.00000 -0.00192 -0.00172 1.90594 A45 1.98524 0.00033 0.00000 -0.00390 -0.00412 1.98112 A46 1.91811 0.00046 0.00000 0.00834 0.00837 1.92649 A47 1.87527 -0.00047 0.00000 -0.00515 -0.00505 1.87021 A48 1.91891 -0.00057 0.00000 -0.00030 -0.00032 1.91859 A49 1.90555 0.00026 0.00000 0.00042 0.00056 1.90610 A50 1.85577 -0.00003 0.00000 0.00072 0.00070 1.85647 A51 1.90007 0.00042 0.00000 0.00484 0.00454 1.90461 A52 2.35377 0.00097 0.00000 0.00301 0.00316 2.35693 A53 2.02933 -0.00140 0.00000 -0.00783 -0.00768 2.02165 A54 1.90344 -0.00029 0.00000 0.00045 0.00028 1.90373 A55 2.35255 -0.00023 0.00000 0.00026 0.00034 2.35289 A56 2.02717 0.00051 0.00000 -0.00069 -0.00061 2.02657 A57 1.88038 0.00140 0.00000 0.00559 0.00545 1.88582 D1 -1.22224 -0.00037 0.00000 0.01405 0.01424 -1.20799 D2 -2.97982 0.00067 0.00000 0.01878 0.01896 -2.96086 D3 0.58919 0.00051 0.00000 0.01803 0.01807 0.60727 D4 -1.65398 -0.00014 0.00000 0.01021 0.01060 -1.64338 D5 1.73424 -0.00029 0.00000 0.02850 0.02856 1.76280 D6 -0.02335 0.00075 0.00000 0.03324 0.03328 0.00993 D7 -2.73752 0.00060 0.00000 0.03248 0.03239 -2.70513 D8 1.30249 -0.00006 0.00000 0.02466 0.02492 1.32741 D9 -0.01544 -0.00007 0.00000 0.00620 0.00630 -0.00914 D10 2.94667 0.00038 0.00000 0.02872 0.02867 2.97533 D11 -2.97294 -0.00017 0.00000 -0.00787 -0.00767 -2.98061 D12 -0.01084 0.00028 0.00000 0.01465 0.01471 0.00387 D13 1.09757 -0.00022 0.00000 -0.04388 -0.04378 1.05379 D14 3.03166 -0.00040 0.00000 -0.03872 -0.03882 2.99284 D15 -1.01485 0.00036 0.00000 -0.04038 -0.04024 -1.05509 D16 0.91924 0.00018 0.00000 -0.03521 -0.03528 0.88396 D17 -0.55549 -0.00024 0.00000 -0.02829 -0.02836 -0.58385 D18 -2.71536 -0.00008 0.00000 -0.03147 -0.03137 -2.74673 D19 1.55569 -0.00004 0.00000 -0.03383 -0.03374 1.52195 D20 1.17509 -0.00026 0.00000 -0.02138 -0.02157 1.15352 D21 -0.98478 -0.00010 0.00000 -0.02457 -0.02458 -1.00936 D22 -2.99692 -0.00005 0.00000 -0.02692 -0.02695 -3.02387 D23 2.99337 -0.00065 0.00000 -0.02901 -0.02918 2.96419 D24 0.83350 -0.00050 0.00000 -0.03220 -0.03219 0.80131 D25 -1.17863 -0.00045 0.00000 -0.03455 -0.03456 -1.21319 D26 1.23928 -0.00021 0.00000 -0.00148 -0.00178 1.23750 D27 -0.92059 -0.00006 0.00000 -0.00466 -0.00479 -0.92538 D28 -2.93273 -0.00001 0.00000 -0.00701 -0.00716 -2.93989 D29 1.17399 0.00096 0.00000 0.01782 0.01775 1.19175 D30 -1.78696 0.00048 0.00000 -0.00529 -0.00516 -1.79212 D31 2.92201 0.00039 0.00000 0.02068 0.02049 2.94250 D32 -0.03895 -0.00009 0.00000 -0.00243 -0.00242 -0.04137 D33 -0.57163 -0.00022 0.00000 -0.01597 -0.01603 -0.58765 D34 2.75061 -0.00070 0.00000 -0.03908 -0.03894 2.71167 D35 1.61792 0.00056 0.00000 0.01241 0.01193 1.62985 D36 -1.34303 0.00008 0.00000 -0.01070 -0.01098 -1.35401 D37 -0.97573 -0.00085 0.00000 -0.04587 -0.04603 -1.02176 D38 -2.92865 -0.00002 0.00000 -0.03879 -0.03868 -2.96732 D39 1.13424 -0.00106 0.00000 -0.04567 -0.04550 1.08874 D40 -0.81868 -0.00023 0.00000 -0.03859 -0.03814 -0.85682 D41 2.71190 0.00081 0.00000 0.01120 0.01101 2.72291 D42 -1.55635 0.00062 0.00000 0.00735 0.00716 -1.54919 D43 0.55472 0.00082 0.00000 0.00494 0.00493 0.55965 D44 1.02232 -0.00016 0.00000 -0.01187 -0.01185 1.01047 D45 3.03725 -0.00035 0.00000 -0.01572 -0.01569 3.02156 D46 -1.13487 -0.00016 0.00000 -0.01813 -0.01792 -1.15279 D47 -0.76810 0.00037 0.00000 -0.02134 -0.02124 -0.78934 D48 1.24683 0.00018 0.00000 -0.02519 -0.02508 1.22175 D49 -2.92529 0.00037 0.00000 -0.02760 -0.02731 -2.95260 D50 0.90347 0.00030 0.00000 0.01023 0.01054 0.91401 D51 2.91840 0.00012 0.00000 0.00638 0.00669 2.92509 D52 -1.25371 0.00031 0.00000 0.00396 0.00446 -1.24925 D53 -0.06763 -0.00013 0.00000 0.04853 0.04847 -0.01916 D54 -0.09771 0.00061 0.00000 0.07677 0.07691 -0.02081 D55 1.79316 0.00098 0.00000 0.05462 0.05458 1.84774 D56 -1.81453 0.00068 0.00000 0.03482 0.03491 -1.77962 D57 -0.10878 -0.00040 0.00000 0.07300 0.07289 -0.03589 D58 -0.13887 0.00034 0.00000 0.10125 0.10133 -0.03754 D59 1.75200 0.00071 0.00000 0.07910 0.07900 1.83100 D60 -1.85568 0.00041 0.00000 0.05930 0.05933 -1.79635 D61 -1.90074 -0.00068 0.00000 0.03327 0.03315 -1.86760 D62 -1.93083 0.00007 0.00000 0.06152 0.06159 -1.86924 D63 -0.03996 0.00043 0.00000 0.03937 0.03926 -0.00070 D64 2.63554 0.00014 0.00000 0.01957 0.01959 2.65513 D65 1.74655 -0.00081 0.00000 0.04230 0.04214 1.78869 D66 1.71646 -0.00006 0.00000 0.07055 0.07058 1.78704 D67 -2.67585 0.00030 0.00000 0.04840 0.04825 -2.62760 D68 -0.00035 0.00001 0.00000 0.02860 0.02858 0.02823 D69 -1.90706 -0.00010 0.00000 -0.02895 -0.02871 -1.93577 D70 1.24086 0.00002 0.00000 -0.03568 -0.03545 1.20541 D71 0.03790 -0.00046 0.00000 -0.02436 -0.02460 0.01330 D72 -3.09737 -0.00035 0.00000 -0.03109 -0.03134 -3.12871 D73 -2.30975 0.00010 0.00000 -0.03446 -0.03417 -2.34391 D74 0.83818 0.00021 0.00000 -0.04120 -0.04092 0.79726 D75 2.70764 0.00001 0.00000 -0.03325 -0.03324 2.67440 D76 -0.42762 0.00013 0.00000 -0.03998 -0.03999 -0.46761 D77 1.98162 -0.00057 0.00000 -0.04533 -0.04566 1.93596 D78 -1.15332 -0.00058 0.00000 -0.04985 -0.05004 -1.20337 D79 0.02959 -0.00026 0.00000 -0.04192 -0.04170 -0.01211 D80 -3.10536 -0.00027 0.00000 -0.04645 -0.04608 3.13174 D81 2.38910 -0.00053 0.00000 -0.04724 -0.04782 2.34128 D82 -0.74585 -0.00054 0.00000 -0.05176 -0.05220 -0.79805 D83 -2.68063 0.00002 0.00000 -0.02044 -0.02047 -2.70110 D84 0.46761 0.00001 0.00000 -0.02496 -0.02485 0.44275 D85 -0.00354 -0.00004 0.00000 0.01706 0.01713 0.01359 D86 2.15590 0.00036 0.00000 0.02493 0.02487 2.18076 D87 -2.09769 0.00015 0.00000 0.02587 0.02584 -2.07184 D88 -2.16056 -0.00065 0.00000 0.00909 0.00924 -2.15132 D89 -0.00112 -0.00024 0.00000 0.01697 0.01697 0.01585 D90 2.02848 -0.00045 0.00000 0.01791 0.01795 2.04643 D91 2.08982 -0.00006 0.00000 0.01518 0.01531 2.10513 D92 -2.03393 0.00034 0.00000 0.02305 0.02305 -2.01088 D93 -0.00433 0.00013 0.00000 0.02400 0.02402 0.01969 D94 -0.00555 -0.00006 0.00000 0.02609 0.02603 0.02048 D95 3.13079 -0.00004 0.00000 0.02971 0.02951 -3.12288 D96 -0.01930 0.00029 0.00000 -0.00193 -0.00162 -0.02091 D97 3.11729 0.00019 0.00000 0.00340 0.00372 3.12101 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.217485 0.001800 NO RMS Displacement 0.035110 0.001200 NO Predicted change in Energy=-6.275375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.808205 -0.682883 1.283538 2 6 0 1.150136 -1.322120 0.090152 3 6 0 1.200997 1.386783 0.149414 4 6 0 0.829822 0.713611 1.309288 5 6 0 -0.634193 -0.653878 -0.905112 6 6 0 -0.618885 0.762228 -0.904422 7 1 0 1.054537 2.476410 0.061654 8 1 0 0.985259 -2.405524 -0.031052 9 6 0 2.217803 0.793741 -0.763726 10 1 0 2.088588 1.198393 -1.804358 11 1 0 3.229839 1.143946 -0.415245 12 6 0 2.196035 -0.727915 -0.789102 13 1 0 2.072366 -1.091653 -1.845232 14 1 0 3.190449 -1.118736 -0.433245 15 1 0 0.379005 -1.248792 2.122672 16 1 0 0.420892 1.260764 2.171070 17 6 0 -0.289095 1.192224 -2.290907 18 6 0 -0.314139 -1.088296 -2.294734 19 8 0 -0.096519 0.050982 -3.094750 20 1 0 -1.189449 1.414604 -0.240314 21 1 0 -1.240858 -1.288117 -0.254193 22 8 0 -0.154336 2.267421 -2.852757 23 8 0 -0.206384 -2.166456 -2.855132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396321 0.000000 3 C 2.392496 2.710028 0.000000 4 C 1.396898 2.394388 1.391488 0.000000 5 C 2.621362 2.149635 2.940109 2.986123 0.000000 6 C 2.985314 2.909144 2.193766 2.646059 1.416188 7 H 3.396294 3.799840 1.102923 2.171301 3.685803 8 H 2.174163 1.102560 3.802723 3.398481 2.540643 9 C 2.891137 2.519104 1.489771 2.496056 3.201479 10 H 3.835842 3.289809 2.154190 3.393272 3.413662 11 H 3.476706 3.265283 2.119908 2.986517 4.289859 12 C 2.494782 1.489991 2.518503 2.889251 2.833573 13 H 3.399177 2.156232 3.298567 3.841080 2.898437 14 H 2.968569 2.116173 3.251928 3.459260 3.881577 15 H 1.099369 2.175122 3.393475 2.171602 3.247763 16 H 2.171517 3.396072 2.170608 1.099667 3.773851 17 C 4.182912 3.750035 2.865902 3.800323 2.334013 18 C 3.772008 2.808284 3.794141 4.188614 1.490705 19 O 4.530617 3.685534 3.740657 4.548927 2.362295 20 H 3.272950 3.615595 2.422168 2.640097 2.242517 21 H 2.632410 2.415902 3.644261 3.277057 1.092701 22 O 5.171046 4.821532 3.409616 4.550331 3.543667 23 O 4.512092 3.350784 4.861433 5.168259 2.504695 6 7 8 9 10 6 C 0.000000 7 H 2.583035 0.000000 8 H 3.656597 4.883305 0.000000 9 C 2.840350 2.205859 3.505890 0.000000 10 H 2.886267 2.486883 4.165353 1.123991 0.000000 11 H 3.898421 2.595156 4.217165 1.126189 1.798626 12 C 3.187099 3.506351 2.203404 1.522023 2.180126 13 H 3.400710 4.171722 2.489841 2.178421 2.290468 14 H 4.274466 4.210952 2.584656 2.170904 2.909147 15 H 3.768724 4.310600 2.518749 3.985525 4.932844 16 H 3.284559 2.515739 4.313874 3.472755 4.311511 17 C 1.488624 2.998170 4.435619 2.962365 2.426962 18 C 2.334582 4.486977 2.923659 3.506676 3.352985 19 O 2.361414 4.143733 4.073194 3.367707 2.785023 20 H 1.091869 2.500818 4.400742 3.502684 3.638476 21 H 2.239098 4.420437 2.500797 4.068917 4.435194 22 O 2.505479 3.162095 5.576479 3.487525 2.696789 23 O 3.542967 5.626169 3.074508 4.360439 4.206332 11 12 13 14 15 11 H 0.000000 12 C 2.170802 0.000000 13 H 2.895257 1.123838 0.000000 14 H 2.263096 1.126159 1.801264 0.000000 15 H 4.504828 3.471504 4.316993 3.801821 0.000000 16 H 3.820060 3.983540 4.938817 4.484967 2.510372 17 C 3.987899 3.481125 3.315301 4.571507 5.087691 18 C 4.590770 2.949200 2.428471 3.968401 4.474335 19 O 4.408966 3.343427 2.751539 4.388167 5.397872 20 H 4.431024 4.043892 4.415487 5.063452 3.890685 21 H 5.091955 3.523094 3.680687 4.438157 2.876628 22 O 4.319295 4.330700 4.154117 5.339259 6.115808 23 O 5.359053 3.479871 2.714369 4.301364 5.095421 16 17 18 19 20 16 H 0.000000 17 C 4.518631 0.000000 18 C 5.099192 2.280661 0.000000 19 O 5.427721 1.409143 1.409020 0.000000 20 H 2.903729 2.250561 3.354298 3.346905 0.000000 21 H 3.891029 3.347559 2.250009 3.342374 2.703246 22 O 5.155879 1.220608 3.405549 2.230361 2.936600 23 O 6.115719 3.406747 1.219872 2.233051 4.541772 21 22 23 21 H 0.000000 22 O 4.535958 0.000000 23 O 2.933684 4.434184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.290194 0.732264 -0.662596 2 6 0 1.338083 1.359915 0.143163 3 6 0 1.411633 -1.349054 0.124985 4 6 0 2.321857 -0.664227 -0.674229 5 6 0 -0.295242 0.710922 -1.094572 6 6 0 -0.289056 -0.705232 -1.102111 7 1 0 1.271547 -2.437019 0.010320 8 1 0 1.160953 2.444803 0.057827 9 6 0 0.989213 -0.775389 1.433376 10 1 0 -0.014678 -1.184093 1.730899 11 1 0 1.717792 -1.137654 2.211990 12 6 0 0.957889 0.746254 1.446599 13 1 0 -0.057571 1.105689 1.767003 14 1 0 1.686407 1.125219 2.217235 15 1 0 2.883635 1.308831 -1.386482 16 1 0 2.943708 -1.200751 -1.405469 17 6 0 -1.423107 -1.147620 -0.245243 18 6 0 -1.435712 1.132970 -0.232361 19 8 0 -2.079404 -0.013736 0.273667 20 1 0 0.086528 -1.345841 -1.902571 21 1 0 0.054242 1.357212 -1.903377 22 8 0 -1.882622 -2.227752 0.089488 23 8 0 -1.903859 2.206337 0.109415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199132 0.8774986 0.6737135 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 470.2898359175 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=899367. SCF Done: E(RAM1) = -0.502852125489E-01 A.U. after 16 cycles Convg = 0.3319D-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 6 0.000229710 -0.000158110 -0.000774310 2 6 -0.000049019 -0.000380704 0.001144371 3 6 -0.000150837 0.001112729 -0.003146460 4 6 0.000305085 -0.000986054 0.001821847 5 6 0.000401195 0.006367609 -0.001719484 6 6 0.001100445 -0.005476936 -0.001062237 7 1 0.000004559 -0.000539727 0.000131998 8 1 -0.000157796 -0.000047222 0.000221095 9 6 -0.000242732 0.000126952 0.000241451 10 1 -0.000268376 0.000010999 -0.000080513 11 1 -0.000095392 -0.000042115 0.000243746 12 6 0.000072702 0.000480865 0.000034155 13 1 -0.000216298 -0.000166435 0.000034429 14 1 0.000110905 0.000093023 -0.000161553 15 1 0.000025073 -0.000050725 -0.000066084 16 1 -0.000291663 -0.000109407 -0.000125873 17 6 0.000514024 -0.000361530 0.002068270 18 6 -0.000197182 0.002064813 0.001721833 19 8 -0.000288978 -0.001002037 -0.000148127 20 1 -0.000435977 -0.000397493 -0.000343238 21 1 -0.000167125 0.000188383 -0.000078096 22 8 -0.000226824 0.000451385 0.000444125 23 8 0.000024498 -0.001178264 -0.000401343 ------------------------------------------------------------------- Cartesian Forces: Max 0.006367609 RMS 0.001264997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005049131 RMS 0.000542299 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 23 24 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04250 -0.00237 0.00196 0.00396 0.00631 Eigenvalues --- 0.00767 0.00892 0.01007 0.01191 0.01291 Eigenvalues --- 0.01564 0.01635 0.01800 0.01869 0.02104 Eigenvalues --- 0.02296 0.02444 0.02684 0.03186 0.03248 Eigenvalues --- 0.03444 0.03756 0.04734 0.04787 0.05608 Eigenvalues --- 0.05839 0.06312 0.06426 0.06688 0.07139 Eigenvalues --- 0.07390 0.07497 0.08198 0.09906 0.09982 Eigenvalues --- 0.10038 0.10992 0.11110 0.15288 0.17414 Eigenvalues --- 0.22803 0.24629 0.25208 0.25894 0.26936 Eigenvalues --- 0.27738 0.28121 0.29373 0.31104 0.32268 Eigenvalues --- 0.32363 0.33015 0.33428 0.33798 0.36135 Eigenvalues --- 0.36639 0.38057 0.38181 0.43643 0.49465 Eigenvalues --- 0.68627 0.84815 1.16222 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 0.44493 0.41939 0.27801 0.23932 0.19889 R12 D64 D83 D56 D67 1 0.19151 0.15596 -0.13073 0.12857 -0.12611 RFO step: Lambda0=1.294756060D-06 Lambda=-2.50203710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07312118 RMS(Int)= 0.00268293 Iteration 2 RMS(Cart)= 0.00298971 RMS(Int)= 0.00106194 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00106193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63866 -0.00117 0.00000 -0.00807 -0.00819 2.63048 R2 2.63976 -0.00092 0.00000 -0.00466 -0.00446 2.63529 R3 2.07751 -0.00003 0.00000 0.00006 0.00006 2.07756 R4 4.06222 0.00007 0.00000 -0.00344 -0.00553 4.05669 R5 2.08354 -0.00029 0.00000 0.00061 0.00248 2.08601 R6 2.81567 0.00019 0.00000 0.00424 0.00442 2.82009 R7 4.56539 0.00005 0.00000 0.00908 0.00933 4.57473 R8 2.62953 0.00137 0.00000 0.01891 0.01921 2.64875 R9 4.14562 -0.00051 0.00000 -0.02337 -0.02506 4.12055 R10 2.08422 -0.00058 0.00000 -0.00203 -0.00074 2.08349 R11 2.81526 -0.00087 0.00000 -0.00377 -0.00352 2.81174 R12 4.57723 -0.00006 0.00000 0.05898 0.05930 4.63654 R13 2.07807 -0.00004 0.00000 -0.00113 -0.00113 2.07694 R14 2.67621 -0.00505 0.00000 -0.05172 -0.05238 2.62383 R15 4.80112 0.00037 0.00000 -0.00344 -0.00377 4.79735 R16 2.81702 -0.00137 0.00000 0.00052 0.00044 2.81747 R17 2.06491 0.00024 0.00000 0.00650 0.00773 2.07264 R18 4.88123 -0.00024 0.00000 0.00482 0.00503 4.88626 R19 2.81309 -0.00202 0.00000 -0.01152 -0.01139 2.80170 R20 2.06333 0.00002 0.00000 0.00253 0.00361 2.06694 R21 2.12404 0.00011 0.00000 0.00140 0.00140 2.12544 R22 2.12819 -0.00002 0.00000 -0.00014 -0.00014 2.12805 R23 2.87621 -0.00021 0.00000 0.00031 0.00088 2.87709 R24 2.12375 0.00005 0.00000 -0.00042 -0.00042 2.12333 R25 2.12813 0.00001 0.00000 0.00019 0.00019 2.12832 R26 2.66289 0.00011 0.00000 0.00750 0.00750 2.67039 R27 2.30661 0.00017 0.00000 -0.00305 -0.00305 2.30356 R28 2.66266 -0.00093 0.00000 -0.00217 -0.00230 2.66036 R29 2.30522 0.00123 0.00000 0.00539 0.00539 2.31062 A1 2.05967 0.00002 0.00000 -0.00025 -0.00102 2.05865 A2 2.10866 -0.00008 0.00000 -0.00068 -0.00034 2.10831 A3 2.10201 0.00002 0.00000 0.00216 0.00243 2.10444 A4 1.62094 0.00021 0.00000 0.02689 0.02527 1.64621 A5 2.10271 -0.00053 0.00000 -0.00215 -0.00171 2.10100 A6 2.08710 0.00048 0.00000 -0.00434 -0.00387 2.08323 A7 1.44347 0.00002 0.00000 0.06938 0.06935 1.51282 A8 1.75735 -0.00068 0.00000 -0.02482 -0.02411 1.73324 A9 2.01747 0.00012 0.00000 0.00532 0.00470 2.02217 A10 1.42039 0.00017 0.00000 -0.03887 -0.03790 1.38249 A11 2.22055 -0.00063 0.00000 -0.03285 -0.03499 2.18556 A12 1.61221 0.00001 0.00000 -0.00718 -0.00814 1.60408 A13 2.10465 -0.00039 0.00000 -0.00735 -0.00719 2.09746 A14 2.09485 0.00022 0.00000 0.00210 0.00214 2.09699 A15 1.44690 -0.00007 0.00000 -0.04134 -0.04053 1.40638 A16 1.72990 -0.00030 0.00000 0.00087 0.00051 1.73041 A17 2.02099 0.00016 0.00000 0.00186 0.00186 2.02285 A18 1.41496 0.00021 0.00000 0.04605 0.04649 1.46145 A19 2.18896 -0.00029 0.00000 0.00386 0.00122 2.19018 A20 2.06281 -0.00034 0.00000 -0.00150 -0.00191 2.06090 A21 2.10146 0.00005 0.00000 0.00284 0.00287 2.10433 A22 2.10798 0.00023 0.00000 -0.00232 -0.00206 2.10591 A23 1.87722 0.00043 0.00000 0.01827 0.01550 1.89272 A24 1.73432 -0.00044 0.00000 0.01705 0.01779 1.75211 A25 2.32177 0.00032 0.00000 0.02042 0.01509 2.33686 A26 1.86454 0.00047 0.00000 0.00264 0.00238 1.86692 A27 2.19704 -0.00025 0.00000 -0.00525 -0.00335 2.19369 A28 1.55373 -0.00042 0.00000 0.05006 0.05107 1.60479 A29 1.31685 -0.00004 0.00000 -0.03303 -0.03170 1.28515 A30 2.10059 -0.00021 0.00000 -0.01859 -0.02058 2.08001 A31 1.86908 0.00049 0.00000 -0.00206 -0.00494 1.86414 A32 1.75320 -0.00082 0.00000 -0.06076 -0.05979 1.69342 A33 2.30605 0.00037 0.00000 -0.00380 -0.00869 2.29736 A34 1.86584 0.00075 0.00000 0.01320 0.01320 1.87903 A35 2.20446 -0.00045 0.00000 -0.00439 -0.00327 2.20119 A36 1.58392 -0.00077 0.00000 -0.08582 -0.08482 1.49911 A37 1.28132 0.00020 0.00000 0.06834 0.06899 1.35030 A38 2.10561 -0.00031 0.00000 -0.00325 -0.00415 2.10146 A39 1.92379 -0.00013 0.00000 -0.00297 -0.00292 1.92087 A40 1.87538 0.00009 0.00000 -0.00130 -0.00073 1.87464 A41 1.98061 -0.00024 0.00000 0.00188 0.00088 1.98149 A42 1.85234 0.00009 0.00000 0.00248 0.00231 1.85465 A43 1.92074 0.00012 0.00000 -0.00010 -0.00035 1.92039 A44 1.90594 0.00009 0.00000 0.00007 0.00097 1.90690 A45 1.98112 -0.00018 0.00000 -0.00412 -0.00564 1.97548 A46 1.92649 -0.00009 0.00000 -0.00004 0.00076 1.92725 A47 1.87021 0.00016 0.00000 0.00185 0.00198 1.87219 A48 1.91859 0.00004 0.00000 0.00351 0.00311 1.92170 A49 1.90610 0.00012 0.00000 0.00056 0.00192 1.90802 A50 1.85647 -0.00003 0.00000 -0.00168 -0.00194 1.85453 A51 1.90461 -0.00003 0.00000 -0.00429 -0.00442 1.90019 A52 2.35693 -0.00072 0.00000 -0.00963 -0.00981 2.34712 A53 2.02165 0.00075 0.00000 0.01398 0.01386 2.03551 A54 1.90373 0.00014 0.00000 -0.00022 -0.00048 1.90324 A55 2.35289 -0.00030 0.00000 -0.00734 -0.00722 2.34568 A56 2.02657 0.00016 0.00000 0.00756 0.00767 2.03423 A57 1.88582 -0.00133 0.00000 -0.01062 -0.01097 1.87485 D1 -1.20799 0.00058 0.00000 0.01777 0.01837 -1.18962 D2 -2.96086 0.00023 0.00000 0.00222 0.00334 -2.95752 D3 0.60727 0.00000 0.00000 0.00406 0.00456 0.61182 D4 -1.64338 0.00060 0.00000 0.00087 0.00256 -1.64082 D5 1.76280 0.00032 0.00000 0.02606 0.02576 1.78856 D6 0.00993 -0.00004 0.00000 0.01050 0.01073 0.02066 D7 -2.70513 -0.00026 0.00000 0.01234 0.01194 -2.69319 D8 1.32741 0.00033 0.00000 0.00915 0.00995 1.33735 D9 -0.00914 0.00012 0.00000 0.02938 0.02903 0.01988 D10 2.97533 -0.00032 0.00000 0.02218 0.02116 2.99649 D11 -2.98061 0.00039 0.00000 0.02142 0.02194 -2.95867 D12 0.00387 -0.00005 0.00000 0.01422 0.01407 0.01793 D13 1.05379 0.00017 0.00000 -0.10632 -0.10634 0.94745 D14 2.99284 0.00064 0.00000 -0.09111 -0.09139 2.90145 D15 -1.05509 -0.00026 0.00000 -0.10431 -0.10418 -1.15927 D16 0.88396 0.00020 0.00000 -0.08911 -0.08924 0.79472 D17 -0.58385 -0.00019 0.00000 -0.06198 -0.06215 -0.64599 D18 -2.74673 -0.00004 0.00000 -0.06353 -0.06266 -2.80939 D19 1.52195 -0.00005 0.00000 -0.06255 -0.06187 1.46008 D20 1.15352 -0.00022 0.00000 -0.04643 -0.04793 1.10559 D21 -1.00936 -0.00007 0.00000 -0.04798 -0.04845 -1.05781 D22 -3.02387 -0.00008 0.00000 -0.04700 -0.04765 -3.07152 D23 2.96419 -0.00025 0.00000 -0.05860 -0.05958 2.90461 D24 0.80131 -0.00010 0.00000 -0.06014 -0.06010 0.74121 D25 -1.21319 -0.00011 0.00000 -0.05916 -0.05930 -1.27250 D26 1.23750 -0.00021 0.00000 0.01093 0.00860 1.24610 D27 -0.92538 -0.00006 0.00000 0.00939 0.00808 -0.91730 D28 -2.93989 -0.00007 0.00000 0.01037 0.00888 -2.93101 D29 1.19175 -0.00055 0.00000 -0.00914 -0.01016 1.18159 D30 -1.79212 -0.00009 0.00000 -0.00240 -0.00274 -1.79486 D31 2.94250 -0.00025 0.00000 0.00347 0.00270 2.94520 D32 -0.04137 0.00021 0.00000 0.01022 0.01012 -0.03125 D33 -0.58765 -0.00023 0.00000 -0.00620 -0.00622 -0.59387 D34 2.71167 0.00022 0.00000 0.00055 0.00120 2.71287 D35 1.62985 -0.00056 0.00000 -0.02707 -0.02908 1.60077 D36 -1.35401 -0.00010 0.00000 -0.02032 -0.02167 -1.37568 D37 -1.02176 0.00014 0.00000 -0.09674 -0.09646 -1.11821 D38 -2.96732 -0.00051 0.00000 -0.08604 -0.08625 -3.05357 D39 1.08874 0.00031 0.00000 -0.09599 -0.09591 0.99284 D40 -0.85682 -0.00033 0.00000 -0.08529 -0.08570 -0.94252 D41 2.72291 -0.00010 0.00000 -0.05317 -0.05373 2.66918 D42 -1.54919 -0.00002 0.00000 -0.05249 -0.05292 -1.60210 D43 0.55965 0.00001 0.00000 -0.05212 -0.05166 0.50799 D44 1.01047 0.00002 0.00000 -0.04573 -0.04495 0.96552 D45 3.02156 0.00011 0.00000 -0.04505 -0.04414 2.97742 D46 -1.15279 0.00014 0.00000 -0.04468 -0.04288 -1.19567 D47 -0.78934 -0.00021 0.00000 -0.06438 -0.06424 -0.85358 D48 1.22175 -0.00012 0.00000 -0.06371 -0.06343 1.15832 D49 -2.95260 -0.00009 0.00000 -0.06334 -0.06217 -3.01477 D50 0.91401 0.00003 0.00000 0.00186 0.00173 0.91574 D51 2.92509 0.00012 0.00000 0.00254 0.00254 2.92763 D52 -1.24925 0.00015 0.00000 0.00291 0.00380 -1.24545 D53 -0.01916 0.00020 0.00000 0.12169 0.12174 0.10258 D54 -0.02081 -0.00008 0.00000 0.17304 0.17231 0.15151 D55 1.84774 -0.00022 0.00000 0.05800 0.05799 1.90572 D56 -1.77962 -0.00027 0.00000 0.06963 0.06996 -1.70966 D57 -0.03589 0.00037 0.00000 0.18232 0.18319 0.14730 D58 -0.03754 0.00009 0.00000 0.23366 0.23377 0.19622 D59 1.83100 -0.00005 0.00000 0.11862 0.11944 1.95044 D60 -1.79635 -0.00010 0.00000 0.13026 0.13141 -1.66494 D61 -1.86760 0.00032 0.00000 0.09403 0.09417 -1.77342 D62 -1.86924 0.00004 0.00000 0.14538 0.14475 -1.72450 D63 -0.00070 -0.00010 0.00000 0.03034 0.03042 0.02972 D64 2.65513 -0.00015 0.00000 0.04197 0.04239 2.69752 D65 1.78869 0.00034 0.00000 0.14072 0.14059 1.92928 D66 1.78704 0.00006 0.00000 0.19206 0.19116 1.97820 D67 -2.62760 -0.00008 0.00000 0.07702 0.07683 -2.55077 D68 0.02823 -0.00013 0.00000 0.08866 0.08881 0.11703 D69 -1.93577 -0.00031 0.00000 -0.07040 -0.06886 -2.00463 D70 1.20541 -0.00025 0.00000 -0.07881 -0.07789 1.12752 D71 0.01330 0.00013 0.00000 -0.04310 -0.04407 -0.03077 D72 -3.12871 0.00019 0.00000 -0.05151 -0.05310 3.10137 D73 -2.34391 -0.00017 0.00000 -0.08650 -0.08428 -2.42819 D74 0.79726 -0.00012 0.00000 -0.09491 -0.09331 0.70395 D75 2.67440 0.00009 0.00000 -0.08243 -0.08140 2.59300 D76 -0.46761 0.00014 0.00000 -0.09084 -0.09043 -0.55804 D77 1.93596 0.00048 0.00000 -0.03053 -0.03242 1.90354 D78 -1.20337 0.00023 0.00000 -0.06478 -0.06625 -1.26962 D79 -0.01211 0.00003 0.00000 -0.00818 -0.00736 -0.01948 D80 3.13174 -0.00022 0.00000 -0.04243 -0.04119 3.09055 D81 2.34128 0.00034 0.00000 -0.04600 -0.04751 2.29377 D82 -0.79805 0.00008 0.00000 -0.08026 -0.08134 -0.87939 D83 -2.70110 0.00015 0.00000 -0.01826 -0.01842 -2.71952 D84 0.44275 -0.00010 0.00000 -0.05252 -0.05225 0.39050 D85 0.01359 -0.00006 0.00000 0.07706 0.07647 0.09006 D86 2.18076 -0.00028 0.00000 0.07670 0.07573 2.25650 D87 -2.07184 -0.00022 0.00000 0.07699 0.07628 -1.99556 D88 -2.15132 0.00019 0.00000 0.07967 0.07994 -2.07139 D89 0.01585 -0.00003 0.00000 0.07930 0.07920 0.09505 D90 2.04643 0.00003 0.00000 0.07959 0.07975 2.12617 D91 2.10513 -0.00003 0.00000 0.07669 0.07679 2.18192 D92 -2.01088 -0.00025 0.00000 0.07632 0.07606 -1.93483 D93 0.01969 -0.00020 0.00000 0.07661 0.07660 0.09630 D94 0.02048 0.00003 0.00000 -0.01915 -0.02056 -0.00008 D95 -3.12288 0.00023 0.00000 0.00771 0.00641 -3.11648 D96 -0.02091 -0.00009 0.00000 0.03819 0.03932 0.01841 D97 3.12101 -0.00013 0.00000 0.04484 0.04654 -3.11564 Item Value Threshold Converged? Maximum Force 0.005049 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.369868 0.001800 NO RMS Displacement 0.073929 0.001200 NO Predicted change in Energy=-1.229789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798283 -0.657200 1.306970 2 6 0 1.126174 -1.333459 0.135308 3 6 0 1.205005 1.372016 0.096012 4 6 0 0.850020 0.736313 1.293721 5 6 0 -0.605079 -0.651277 -0.935088 6 6 0 -0.641178 0.735378 -0.873987 7 1 0 1.079270 2.462093 -0.011236 8 1 0 0.934442 -2.416682 0.043657 9 6 0 2.186773 0.737338 -0.824416 10 1 0 1.997669 1.072959 -1.881119 11 1 0 3.207214 1.125286 -0.548134 12 6 0 2.191548 -0.783479 -0.753255 13 1 0 2.104526 -1.218712 -1.785493 14 1 0 3.181048 -1.134347 -0.345534 15 1 0 0.362993 -1.192547 2.162893 16 1 0 0.471622 1.317844 2.146126 17 6 0 -0.323567 1.253610 -2.226263 18 6 0 -0.220312 -1.015498 -2.328716 19 8 0 -0.072672 0.161377 -3.087055 20 1 0 -1.233095 1.334812 -0.176371 21 1 0 -1.243270 -1.333886 -0.360881 22 8 0 -0.266680 2.365208 -2.723312 23 8 0 -0.010658 -2.070409 -2.910323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391988 0.000000 3 C 2.397824 2.706908 0.000000 4 C 1.394536 2.387915 1.401656 0.000000 5 C 2.645049 2.146709 2.904012 3.001717 0.000000 6 C 2.961062 2.902119 2.180504 2.631088 1.388469 7 H 3.398031 3.798670 1.102534 2.175727 3.658361 8 H 2.170316 1.103871 3.798707 3.392810 2.538646 9 C 2.900939 2.516772 1.487909 2.504679 3.120087 10 H 3.820457 3.258271 2.151000 3.392645 3.262248 11 H 3.524432 3.292909 2.117697 3.016636 4.223682 12 C 2.490313 1.492328 2.518070 2.880898 2.805649 13 H 3.403659 2.158661 3.325819 3.857132 2.896054 14 H 2.938709 2.119756 3.222043 3.408844 3.862084 15 H 1.099399 2.171037 3.399700 2.170980 3.290536 16 H 2.170643 3.391348 2.178016 1.099072 3.811903 17 C 4.170549 3.791002 2.782717 3.746357 2.318399 18 C 3.792640 2.825869 3.689316 4.163712 1.490940 19 O 4.553689 3.749052 3.637309 4.513657 2.361107 20 H 3.208568 3.575327 2.453550 2.618919 2.216890 21 H 2.721685 2.420840 3.677595 3.377172 1.096794 22 O 5.149007 4.877694 3.331798 4.476257 3.522987 23 O 4.520741 3.333369 4.729289 5.127615 2.503762 6 7 8 9 10 6 C 0.000000 7 H 2.585696 0.000000 8 H 3.641446 4.881233 0.000000 9 C 2.828386 2.205132 3.502816 0.000000 10 H 2.844607 2.503920 4.124659 1.124733 0.000000 11 H 3.881794 2.569719 4.249853 1.126115 1.800718 12 C 3.216494 3.510199 2.209691 1.522488 2.180832 13 H 3.491160 4.212774 2.479923 2.180955 2.296153 14 H 4.287720 4.178948 2.615931 2.172812 2.937789 15 H 3.734687 4.312341 2.513210 3.996829 4.915152 16 H 3.270882 2.516496 4.310599 3.478915 4.313641 17 C 1.482597 2.886993 4.495127 2.921219 2.353699 18 C 2.314936 4.376445 2.987461 3.336077 3.079194 19 O 2.355917 4.010103 4.178758 3.249055 2.563508 20 H 1.093780 2.577802 4.338241 3.531634 3.662318 21 H 2.215320 4.463844 2.465468 4.033613 4.313666 22 O 2.493311 3.029245 5.653785 3.503599 2.739795 23 O 3.523728 5.489647 3.120756 4.130757 3.869548 11 12 13 14 15 11 H 0.000000 12 C 2.171875 0.000000 13 H 2.870768 1.123617 0.000000 14 H 2.268848 1.126257 1.799861 0.000000 15 H 4.561975 3.466247 4.315481 3.773199 0.000000 16 H 3.844422 3.972419 4.955615 4.422963 2.512796 17 C 3.911394 3.556021 3.493178 4.639160 5.071463 18 C 4.416035 2.890152 2.396092 3.939084 4.532785 19 O 4.258273 3.386158 2.887715 4.447643 5.439197 20 H 4.460768 4.067939 4.499941 5.060635 3.795681 21 H 5.088163 3.500697 3.640127 4.428843 2.994911 22 O 4.282143 4.454014 4.398478 5.457797 6.076933 23 O 5.113424 3.340485 2.542564 4.200160 5.162149 16 17 18 19 20 16 H 0.000000 17 C 4.444574 0.000000 18 C 5.093866 2.273766 0.000000 19 O 5.387008 1.413111 1.407804 0.000000 20 H 2.881031 2.244079 3.343990 3.345984 0.000000 21 H 4.032073 3.319735 2.240578 3.322369 2.675087 22 O 5.035225 1.218993 3.403973 2.242057 2.912487 23 O 6.105778 3.408071 1.222726 2.239631 4.534795 21 22 23 21 H 0.000000 22 O 4.496455 0.000000 23 O 2.925996 4.446934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.354545 0.481969 -0.714518 2 6 0 1.465750 1.287960 -0.008790 3 6 0 1.245269 -1.393835 0.285695 4 6 0 2.251779 -0.899636 -0.555343 5 6 0 -0.252276 0.653244 -1.128558 6 6 0 -0.321159 -0.732647 -1.079490 7 1 0 1.010543 -2.471049 0.295411 8 1 0 1.392466 2.366570 -0.231863 9 6 0 0.841442 -0.629702 1.496850 10 1 0 -0.227087 -0.861397 1.760645 11 1 0 1.466560 -1.004138 2.355431 12 6 0 1.029684 0.874640 1.357247 13 1 0 0.085328 1.410526 1.646271 14 1 0 1.821759 1.219711 2.079741 15 1 0 3.008536 0.908631 -1.488427 16 1 0 2.835997 -1.580443 -1.190284 17 6 0 -1.474527 -1.095570 -0.221515 18 6 0 -1.346607 1.174263 -0.260295 19 8 0 -2.076089 0.088720 0.260630 20 1 0 0.035607 -1.423552 -1.848724 21 1 0 0.075466 1.247494 -1.990189 22 8 0 -1.995541 -2.146775 0.109327 23 8 0 -1.711941 2.290996 0.078079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240801 0.8924447 0.6816544 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.6203272103 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=899367. SCF Done: E(RAM1) = -0.490830399206E-01 A.U. after 16 cycles Convg = 0.4747D-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 6 -0.000798065 0.000924521 0.002692184 2 6 0.002041209 -0.003674625 -0.004605110 3 6 -0.003176743 -0.002825219 0.008110382 4 6 0.002359349 0.005105302 -0.006142506 5 6 -0.003417623 -0.025463001 0.000116558 6 6 -0.000396620 0.023729024 0.006444600 7 1 -0.000482193 -0.000413442 -0.000217041 8 1 0.000507673 0.000835592 -0.000051876 9 6 0.001138513 -0.000465607 0.000292648 10 1 0.001246589 -0.000109534 0.000151801 11 1 0.000078517 -0.000295654 -0.000031599 12 6 -0.000392537 0.000080206 0.001134975 13 1 0.000292132 0.000024847 0.000099853 14 1 -0.000127907 0.000221608 0.000019230 15 1 -0.000058723 0.000124901 0.000211006 16 1 -0.000253995 0.000210034 -0.000202180 17 6 -0.002775975 0.000162878 -0.003752541 18 6 0.000716990 -0.006600242 -0.003405845 19 8 0.000940599 0.001447715 0.000475801 20 1 0.000262797 0.000410802 -0.000327307 21 1 0.002449022 0.000324963 0.000665256 22 8 0.001498057 0.001896102 -0.002486101 23 8 -0.001651065 0.004348828 0.000807813 ------------------------------------------------------------------- Cartesian Forces: Max 0.025463001 RMS 0.004806485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020425404 RMS 0.002044985 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 22 23 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 --- -0.04540 -0.00557 0.00212 0.00392 0.00531 Eigenvalues --- 0.00662 0.00739 0.00892 0.01147 0.01292 Eigenvalues --- 0.01565 0.01637 0.01816 0.01880 0.02143 Eigenvalues --- 0.02297 0.02450 0.02681 0.03190 0.03255 Eigenvalues --- 0.03450 0.03758 0.04752 0.04827 0.05598 Eigenvalues --- 0.05914 0.06317 0.06428 0.06690 0.07201 Eigenvalues --- 0.07391 0.07523 0.08169 0.09907 0.10009 Eigenvalues --- 0.10045 0.10987 0.11104 0.15296 0.17709 Eigenvalues --- 0.22814 0.24903 0.25262 0.25867 0.26985 Eigenvalues --- 0.27871 0.28122 0.29992 0.31258 0.32269 Eigenvalues --- 0.32363 0.33010 0.33560 0.33805 0.36142 Eigenvalues --- 0.36633 0.38090 0.38173 0.43653 0.49819 Eigenvalues --- 0.68706 0.84874 1.16235 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43246 0.42225 0.22831 0.21876 0.18385 D64 R12 D67 D83 D56 1 0.16358 0.15997 -0.14615 -0.13936 0.13627 RFO step: Lambda0=8.963094273D-06 Lambda=-6.96251420D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.04461598 RMS(Int)= 0.00121253 Iteration 2 RMS(Cart)= 0.00128520 RMS(Int)= 0.00035603 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00035603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63048 0.00468 0.00000 0.01441 0.01451 2.64499 R2 2.63529 0.00416 0.00000 0.01246 0.01245 2.64774 R3 2.07756 0.00013 0.00000 -0.00130 -0.00130 2.07627 R4 4.05669 0.00093 0.00000 -0.03045 -0.03043 4.02626 R5 2.08601 0.00027 0.00000 -0.00408 -0.00358 2.08243 R6 2.82009 -0.00085 0.00000 -0.00422 -0.00423 2.81586 R7 4.57473 -0.00005 0.00000 -0.11886 -0.11905 4.45567 R8 2.64875 -0.00597 0.00000 -0.02394 -0.02404 2.62470 R9 4.12055 0.00106 0.00000 -0.02126 -0.02143 4.09913 R10 2.08349 0.00072 0.00000 -0.00207 -0.00137 2.08212 R11 2.81174 0.00251 0.00000 0.00562 0.00580 2.81754 R12 4.63654 -0.00006 0.00000 -0.05774 -0.05776 4.57878 R13 2.07694 0.00004 0.00000 0.00067 0.00067 2.07762 R14 2.62383 0.02043 0.00000 0.09204 0.09195 2.71577 R15 4.79735 -0.00072 0.00000 -0.14087 -0.14106 4.65629 R16 2.81747 0.00208 0.00000 -0.00891 -0.00890 2.80857 R17 2.07264 -0.00207 0.00000 -0.00780 -0.00739 2.06525 R18 4.88626 -0.00083 0.00000 -0.11787 -0.11823 4.76803 R19 2.80170 0.00502 0.00000 0.00750 0.00756 2.80926 R20 2.06694 -0.00094 0.00000 -0.00908 -0.00886 2.05809 R21 2.12544 -0.00038 0.00000 -0.00191 -0.00191 2.12353 R22 2.12805 -0.00004 0.00000 0.00012 0.00012 2.12817 R23 2.87709 0.00078 0.00000 0.00033 0.00051 2.87760 R24 2.12333 -0.00012 0.00000 -0.00191 -0.00191 2.12141 R25 2.12832 -0.00017 0.00000 0.00137 0.00137 2.12968 R26 2.67039 0.00133 0.00000 -0.00657 -0.00666 2.66374 R27 2.30356 0.00281 0.00000 0.01052 0.01052 2.31408 R28 2.66036 0.00301 0.00000 0.00671 0.00659 2.66695 R29 2.31062 -0.00442 0.00000 -0.00859 -0.00859 2.30203 A1 2.05865 0.00019 0.00000 -0.00124 -0.00133 2.05732 A2 2.10831 0.00011 0.00000 0.00420 0.00427 2.11258 A3 2.10444 -0.00017 0.00000 -0.00245 -0.00246 2.10198 A4 1.64621 -0.00085 0.00000 -0.00183 -0.00174 1.64448 A5 2.10100 0.00202 0.00000 0.01726 0.01698 2.11798 A6 2.08323 -0.00274 0.00000 -0.02089 -0.02114 2.06209 A7 1.51282 0.00015 0.00000 0.00694 0.00768 1.52050 A8 1.73324 0.00229 0.00000 0.03093 0.03072 1.76396 A9 2.02217 0.00055 0.00000 0.01787 0.01796 2.04013 A10 1.38249 -0.00060 0.00000 -0.07446 -0.07378 1.30872 A11 2.18556 0.00191 0.00000 0.04010 0.03956 2.22512 A12 1.60408 0.00022 0.00000 -0.00813 -0.00852 1.59556 A13 2.09746 0.00121 0.00000 0.01738 0.01643 2.11388 A14 2.09699 -0.00140 0.00000 -0.00286 -0.00295 2.09404 A15 1.40638 0.00046 0.00000 -0.02884 -0.02862 1.37776 A16 1.73041 0.00165 0.00000 0.02432 0.02454 1.75495 A17 2.02285 -0.00005 0.00000 0.00088 0.00111 2.02395 A18 1.46145 -0.00079 0.00000 -0.03306 -0.03223 1.42922 A19 2.19018 0.00147 0.00000 0.03086 0.03045 2.22063 A20 2.06090 0.00148 0.00000 0.00140 0.00103 2.06193 A21 2.10433 -0.00031 0.00000 -0.00609 -0.00598 2.09836 A22 2.10591 -0.00102 0.00000 0.00213 0.00222 2.10814 A23 1.89272 -0.00182 0.00000 -0.00451 -0.00516 1.88755 A24 1.75211 0.00208 0.00000 0.04080 0.04110 1.79321 A25 2.33686 -0.00160 0.00000 0.01086 0.00949 2.34635 A26 1.86692 -0.00153 0.00000 -0.00967 -0.00974 1.85718 A27 2.19369 0.00103 0.00000 0.00375 0.00364 2.19733 A28 1.60479 0.00215 0.00000 0.04462 0.04460 1.64939 A29 1.28515 -0.00010 0.00000 -0.06301 -0.06269 1.22246 A30 2.08001 0.00049 0.00000 0.01763 0.01766 2.09767 A31 1.86414 -0.00163 0.00000 -0.01672 -0.01721 1.84693 A32 1.69342 0.00273 0.00000 -0.00415 -0.00398 1.68943 A33 2.29736 -0.00138 0.00000 -0.00491 -0.00661 2.29075 A34 1.87903 -0.00248 0.00000 -0.01335 -0.01348 1.86556 A35 2.20119 0.00136 0.00000 0.01312 0.01347 2.21466 A36 1.49911 0.00255 0.00000 -0.02538 -0.02543 1.47368 A37 1.35030 -0.00021 0.00000 -0.00442 -0.00352 1.34678 A38 2.10146 0.00093 0.00000 0.02065 0.01955 2.12101 A39 1.92087 0.00038 0.00000 0.00679 0.00713 1.92799 A40 1.87464 -0.00055 0.00000 -0.00064 -0.00068 1.87396 A41 1.98149 0.00133 0.00000 0.00082 0.00030 1.98179 A42 1.85465 -0.00004 0.00000 -0.00181 -0.00189 1.85276 A43 1.92039 -0.00074 0.00000 0.00013 0.00004 1.92043 A44 1.90690 -0.00048 0.00000 -0.00563 -0.00526 1.90165 A45 1.97548 0.00097 0.00000 -0.00064 -0.00151 1.97397 A46 1.92725 -0.00025 0.00000 0.00687 0.00692 1.93417 A47 1.87219 -0.00018 0.00000 -0.00735 -0.00701 1.86519 A48 1.92170 0.00003 0.00000 0.00851 0.00877 1.93047 A49 1.90802 -0.00076 0.00000 -0.01109 -0.01091 1.89711 A50 1.85453 0.00013 0.00000 0.00322 0.00313 1.85767 A51 1.90019 -0.00077 0.00000 0.00146 0.00149 1.90167 A52 2.34712 0.00245 0.00000 0.01211 0.01209 2.35921 A53 2.03551 -0.00166 0.00000 -0.01355 -0.01356 2.02194 A54 1.90324 -0.00048 0.00000 0.00332 0.00328 1.90652 A55 2.34568 0.00161 0.00000 0.02093 0.02093 2.36661 A56 2.03423 -0.00114 0.00000 -0.02418 -0.02417 2.01006 A57 1.87485 0.00526 0.00000 0.01871 0.01851 1.89337 D1 -1.18962 -0.00182 0.00000 -0.01879 -0.01841 -1.20802 D2 -2.95752 -0.00055 0.00000 0.05370 0.05402 -2.90350 D3 0.61182 -0.00023 0.00000 0.01182 0.01170 0.62352 D4 -1.64082 -0.00159 0.00000 -0.03340 -0.03289 -1.67371 D5 1.78856 -0.00099 0.00000 -0.01556 -0.01535 1.77321 D6 0.02066 0.00028 0.00000 0.05692 0.05708 0.07774 D7 -2.69319 0.00060 0.00000 0.01504 0.01476 -2.67843 D8 1.33735 -0.00076 0.00000 -0.03017 -0.02983 1.30753 D9 0.01988 -0.00004 0.00000 0.02463 0.02476 0.04465 D10 2.99649 0.00086 0.00000 0.00749 0.00745 3.00393 D11 -2.95867 -0.00090 0.00000 0.02076 0.02107 -2.93760 D12 0.01793 0.00000 0.00000 0.00362 0.00375 0.02168 D13 0.94745 -0.00114 0.00000 -0.04511 -0.04470 0.90275 D14 2.90145 -0.00253 0.00000 -0.03960 -0.03928 2.86216 D15 -1.15927 0.00146 0.00000 -0.02889 -0.02828 -1.18755 D16 0.79472 0.00006 0.00000 -0.02339 -0.02286 0.77186 D17 -0.64599 0.00088 0.00000 -0.05554 -0.05539 -0.70138 D18 -2.80939 0.00032 0.00000 -0.07152 -0.07120 -2.88059 D19 1.46008 0.00040 0.00000 -0.07480 -0.07457 1.38551 D20 1.10559 0.00052 0.00000 -0.04471 -0.04529 1.06030 D21 -1.05781 -0.00004 0.00000 -0.06069 -0.06110 -1.11891 D22 -3.07152 0.00004 0.00000 -0.06398 -0.06447 -3.13600 D23 2.90461 0.00078 0.00000 -0.09599 -0.09615 2.80846 D24 0.74121 0.00023 0.00000 -0.11197 -0.11196 0.62925 D25 -1.27250 0.00031 0.00000 -0.11525 -0.11533 -1.38783 D26 1.24610 0.00013 0.00000 -0.03154 -0.03131 1.21479 D27 -0.91730 -0.00043 0.00000 -0.04752 -0.04712 -0.96442 D28 -2.93101 -0.00035 0.00000 -0.05080 -0.05049 -2.98150 D29 1.18159 0.00208 0.00000 0.00427 0.00422 1.18581 D30 -1.79486 0.00111 0.00000 0.02224 0.02244 -1.77242 D31 2.94520 0.00093 0.00000 -0.06343 -0.06408 2.88112 D32 -0.03125 -0.00004 0.00000 -0.04546 -0.04585 -0.07710 D33 -0.59387 0.00024 0.00000 -0.01878 -0.01884 -0.61271 D34 2.71287 -0.00073 0.00000 -0.00081 -0.00061 2.71226 D35 1.60077 0.00194 0.00000 -0.00030 -0.00047 1.60030 D36 -1.37568 0.00097 0.00000 0.01767 0.01776 -1.35792 D37 -1.11821 -0.00050 0.00000 -0.05084 -0.05027 -1.16849 D38 -3.05357 0.00156 0.00000 -0.03084 -0.03036 -3.08393 D39 0.99284 -0.00166 0.00000 -0.05216 -0.05178 0.94105 D40 -0.94252 0.00040 0.00000 -0.03215 -0.03187 -0.97439 D41 2.66918 0.00075 0.00000 -0.01985 -0.02000 2.64918 D42 -1.60210 0.00060 0.00000 -0.01882 -0.01892 -1.62102 D43 0.50799 0.00045 0.00000 -0.02584 -0.02580 0.48219 D44 0.96552 -0.00018 0.00000 -0.02434 -0.02410 0.94143 D45 2.97742 -0.00033 0.00000 -0.02331 -0.02301 2.95441 D46 -1.19567 -0.00048 0.00000 -0.03033 -0.02990 -1.22556 D47 -0.85358 0.00038 0.00000 0.02665 0.02644 -0.82714 D48 1.15832 0.00023 0.00000 0.02768 0.02752 1.18584 D49 -3.01477 0.00008 0.00000 0.02066 0.02064 -2.99413 D50 0.91574 0.00019 0.00000 0.00133 0.00173 0.91747 D51 2.92763 0.00004 0.00000 0.00236 0.00282 2.93045 D52 -1.24545 -0.00010 0.00000 -0.00466 -0.00407 -1.24952 D53 0.10258 -0.00057 0.00000 0.05091 0.05051 0.15309 D54 0.15151 0.00031 0.00000 0.08586 0.08601 0.23752 D55 1.90572 0.00088 0.00000 0.03445 0.03445 1.94017 D56 -1.70966 0.00054 0.00000 0.08333 0.08341 -1.62625 D57 0.14730 -0.00097 0.00000 0.07600 0.07564 0.22294 D58 0.19622 -0.00009 0.00000 0.11095 0.11115 0.30737 D59 1.95044 0.00047 0.00000 0.05954 0.05958 2.01002 D60 -1.66494 0.00013 0.00000 0.10842 0.10854 -1.55640 D61 -1.77342 -0.00147 0.00000 0.01077 0.01038 -1.76304 D62 -1.72450 -0.00059 0.00000 0.04572 0.04589 -1.67861 D63 0.02972 -0.00003 0.00000 -0.00569 -0.00568 0.02404 D64 2.69752 -0.00037 0.00000 0.04318 0.04328 2.74080 D65 1.92928 -0.00147 0.00000 -0.01515 -0.01566 1.91362 D66 1.97820 -0.00059 0.00000 0.01979 0.01985 1.99805 D67 -2.55077 -0.00002 0.00000 -0.03161 -0.03172 -2.58249 D68 0.11703 -0.00036 0.00000 0.01726 0.01724 0.13427 D69 -2.00463 0.00156 0.00000 0.01241 0.01271 -1.99191 D70 1.12752 0.00140 0.00000 0.02134 0.02167 1.14919 D71 -0.03077 -0.00008 0.00000 0.02100 0.02063 -0.01014 D72 3.10137 -0.00024 0.00000 0.02993 0.02959 3.13096 D73 -2.42819 0.00123 0.00000 -0.00915 -0.00884 -2.43703 D74 0.70395 0.00107 0.00000 -0.00022 0.00011 0.70407 D75 2.59300 0.00018 0.00000 0.04042 0.04024 2.63324 D76 -0.55804 0.00001 0.00000 0.04935 0.04919 -0.50884 D77 1.90354 -0.00115 0.00000 -0.03413 -0.03412 1.86943 D78 -1.26962 -0.00052 0.00000 -0.03391 -0.03378 -1.30339 D79 -0.01948 0.00018 0.00000 -0.01119 -0.01093 -0.03041 D80 3.09055 0.00081 0.00000 -0.01097 -0.01059 3.07996 D81 2.29377 -0.00085 0.00000 -0.02832 -0.02889 2.26488 D82 -0.87939 -0.00022 0.00000 -0.02810 -0.02855 -0.90794 D83 -2.71952 0.00028 0.00000 -0.05504 -0.05541 -2.77493 D84 0.39050 0.00091 0.00000 -0.05482 -0.05507 0.33543 D85 0.09006 0.00026 0.00000 0.06308 0.06342 0.15348 D86 2.25650 0.00066 0.00000 0.07814 0.07821 2.33470 D87 -1.99556 0.00039 0.00000 0.08045 0.08060 -1.91496 D88 -2.07139 -0.00065 0.00000 0.05347 0.05379 -2.01760 D89 0.09505 -0.00025 0.00000 0.06853 0.06857 0.16362 D90 2.12617 -0.00051 0.00000 0.07083 0.07096 2.19714 D91 2.18192 0.00010 0.00000 0.05884 0.05907 2.24100 D92 -1.93483 0.00050 0.00000 0.07390 0.07386 -1.86097 D93 0.09630 0.00023 0.00000 0.07620 0.07625 0.17255 D94 -0.00008 -0.00019 0.00000 0.02443 0.02426 0.02418 D95 -3.11648 -0.00077 0.00000 0.02378 0.02352 -3.09295 D96 0.01841 0.00028 0.00000 -0.02735 -0.02734 -0.00893 D97 -3.11564 0.00039 0.00000 -0.03473 -0.03450 3.13304 Item Value Threshold Converged? Maximum Force 0.020425 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.225275 0.001800 NO RMS Displacement 0.044483 0.001200 NO Predicted change in Energy=-3.511289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787530 -0.647496 1.301147 2 6 0 1.124219 -1.345579 0.135648 3 6 0 1.211118 1.363532 0.074669 4 6 0 0.861488 0.751358 1.271389 5 6 0 -0.589188 -0.683791 -0.944054 6 6 0 -0.653705 0.748605 -0.847055 7 1 0 1.051895 2.442652 -0.080685 8 1 0 0.879760 -2.413424 0.016088 9 6 0 2.194313 0.710924 -0.836620 10 1 0 1.998614 1.007186 -1.902772 11 1 0 3.212391 1.118299 -0.580026 12 6 0 2.223406 -0.806598 -0.713855 13 1 0 2.214381 -1.285392 -1.729195 14 1 0 3.192782 -1.111078 -0.226324 15 1 0 0.334349 -1.162738 2.159240 16 1 0 0.484212 1.343680 2.117298 17 6 0 -0.365788 1.286669 -2.202623 18 6 0 -0.229004 -0.993422 -2.352344 19 8 0 -0.096693 0.212033 -3.074223 20 1 0 -1.204665 1.329734 -0.108912 21 1 0 -1.180570 -1.392936 -0.359439 22 8 0 -0.340536 2.402299 -2.706882 23 8 0 -0.030237 -2.007779 -2.996962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399667 0.000000 3 C 2.393306 2.711190 0.000000 4 C 1.401124 2.399183 1.388934 0.000000 5 C 2.633932 2.130606 2.910401 3.012026 0.000000 6 C 2.939563 2.917589 2.169165 2.604539 1.437126 7 H 3.395344 3.795092 1.101810 2.173668 3.634997 8 H 2.185952 1.101975 3.791916 3.404697 2.464002 9 C 2.897308 2.513884 1.490978 2.494346 3.115229 10 H 3.803919 3.233454 2.158102 3.381391 3.236551 11 H 3.540733 3.308072 2.119871 3.014818 4.222800 12 C 2.479372 1.490089 2.521103 2.867619 2.824669 13 H 3.409661 2.160952 3.358163 3.870681 2.972939 14 H 2.886748 2.113047 3.184538 3.338674 3.873113 15 H 1.098713 2.179966 3.390606 2.174838 3.273033 16 H 2.173219 3.401272 2.168207 1.099429 3.825533 17 C 4.165038 3.823135 2.771028 3.723106 2.348748 18 C 3.808019 2.854003 3.676897 4.167118 1.486232 19 O 4.545823 3.770949 3.598866 4.482558 2.362768 20 H 3.141106 3.555391 2.422984 2.551223 2.265073 21 H 2.680792 2.357840 3.675152 3.380473 1.092883 22 O 5.161209 4.926670 3.350178 4.471813 3.562772 23 O 4.581796 3.403604 4.726692 5.160119 2.505953 6 7 8 9 10 6 C 0.000000 7 H 2.523131 0.000000 8 H 3.618695 4.860089 0.000000 9 C 2.848287 2.208040 3.495241 0.000000 10 H 2.866391 2.505363 4.078533 1.123721 0.000000 11 H 3.892900 2.582827 4.274293 1.126177 1.798682 12 C 3.273250 3.511548 2.218127 1.522758 2.180337 13 H 3.625084 4.238782 2.469753 2.186863 2.309242 14 H 4.317313 4.151337 2.665510 2.165431 2.953567 15 H 3.696931 4.304762 2.540628 3.993152 4.896764 16 H 3.230535 2.522128 4.322889 3.471377 4.309014 17 C 1.486598 2.801561 4.490518 2.958304 2.399670 18 C 2.341137 4.313669 2.975774 3.327864 3.027677 19 O 2.357636 3.905917 4.170911 3.241060 2.528810 20 H 1.089092 2.516236 4.286220 3.530657 3.685508 21 H 2.258662 4.446722 2.329672 4.005467 4.271964 22 O 2.508333 2.972777 5.665234 3.575485 2.839817 23 O 3.550840 5.429735 3.173501 4.123960 3.795195 11 12 13 14 15 11 H 0.000000 12 C 2.168232 0.000000 13 H 2.845056 1.122604 0.000000 14 H 2.257345 1.126980 1.801742 0.000000 15 H 4.581466 3.456884 4.320821 3.723470 0.000000 16 H 3.843086 3.957766 4.970011 4.342205 2.511245 17 C 3.932496 3.647208 3.673813 4.724232 5.051300 18 C 4.409498 2.955311 2.538442 4.030189 4.549772 19 O 4.241741 3.462919 3.064710 4.547725 5.428161 20 H 4.447137 4.084304 4.599356 5.030794 3.704794 21 H 5.064885 3.472241 3.662443 4.384447 2.948172 22 O 4.335373 4.565412 4.591573 5.566087 6.069935 23 O 5.111612 3.425539 2.677198 4.343773 5.237693 16 17 18 19 20 16 H 0.000000 17 C 4.403120 0.000000 18 C 5.093959 2.289092 0.000000 19 O 5.345087 1.409589 1.411289 0.000000 20 H 2.794371 2.255924 3.373715 3.357070 0.000000 21 H 4.049048 3.352831 2.244273 3.334781 2.734278 22 O 5.007354 1.224560 3.416000 2.234203 2.940504 23 O 6.136170 3.405431 1.218179 2.222151 4.567177 21 22 23 21 H 0.000000 22 O 4.540920 0.000000 23 O 2.942417 4.430488 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353041 0.407025 -0.760409 2 6 0 1.505566 1.273450 -0.060293 3 6 0 1.208228 -1.393998 0.322934 4 6 0 2.212978 -0.969019 -0.536722 5 6 0 -0.242233 0.674816 -1.121575 6 6 0 -0.327457 -0.758896 -1.071194 7 1 0 0.891648 -2.448965 0.351352 8 1 0 1.406565 2.333266 -0.345486 9 6 0 0.851096 -0.572968 1.515151 10 1 0 -0.226011 -0.731833 1.793274 11 1 0 1.458540 -0.957157 2.382149 12 6 0 1.129810 0.913301 1.335940 13 1 0 0.254570 1.524194 1.683797 14 1 0 1.999663 1.199515 1.992843 15 1 0 2.998458 0.776561 -1.569142 16 1 0 2.764912 -1.689613 -1.157089 17 6 0 -1.493889 -1.092268 -0.211967 18 6 0 -1.340038 1.191078 -0.262982 19 8 0 -2.063956 0.103294 0.270316 20 1 0 0.056851 -1.462957 -1.807894 21 1 0 0.118548 1.265991 -1.967000 22 8 0 -2.055089 -2.126330 0.127618 23 8 0 -1.739249 2.292521 0.070804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214043 0.8821101 0.6758728 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 470.7161765722 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=899367. SCF Done: E(RAM1) = -0.481601986695E-01 A.U. after 15 cycles Convg = 0.6598D-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 6 0.001784450 0.006823158 0.001480771 2 6 -0.005324162 0.003346178 -0.004501323 3 6 -0.001941861 0.001522137 -0.011536916 4 6 -0.002921397 -0.012634887 0.009032263 5 6 0.000730081 0.021022272 0.003782174 6 6 0.010322599 -0.019439146 -0.003644401 7 1 0.002148638 0.001207968 0.001473461 8 1 0.003696566 -0.000889116 0.002590219 9 6 0.001224549 0.000436562 0.000567366 10 1 -0.000156742 0.000179648 -0.000039898 11 1 0.000010149 -0.000056440 0.000009230 12 6 0.001325827 -0.000378095 0.001180769 13 1 -0.001461419 0.000765055 -0.000355034 14 1 0.000202333 -0.000477150 -0.000626011 15 1 0.000144341 -0.000023850 -0.000022436 16 1 -0.000117992 -0.000051177 0.000314169 17 6 -0.004624947 0.001572320 -0.002547971 18 6 -0.000532089 0.007696664 0.001034074 19 8 0.000208070 0.001592743 0.000322116 20 1 -0.003857664 -0.001032345 -0.001017860 21 1 -0.002612097 0.001707846 -0.000695176 22 8 0.001198057 -0.006883587 0.004448740 23 8 0.000554710 -0.006006760 -0.001248325 ------------------------------------------------------------------- Cartesian Forces: Max 0.021022272 RMS 0.004994189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018981941 RMS 0.002151211 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 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 --- -0.04551 -0.00375 0.00210 0.00391 0.00538 Eigenvalues --- 0.00731 0.00892 0.00944 0.01145 0.01293 Eigenvalues --- 0.01558 0.01665 0.01806 0.01878 0.02136 Eigenvalues --- 0.02307 0.02449 0.02709 0.03216 0.03318 Eigenvalues --- 0.03465 0.03753 0.04683 0.04775 0.05570 Eigenvalues --- 0.05891 0.06284 0.06422 0.06683 0.07241 Eigenvalues --- 0.07388 0.07570 0.08180 0.09879 0.10011 Eigenvalues --- 0.10062 0.10968 0.11128 0.15272 0.18045 Eigenvalues --- 0.22840 0.24973 0.25314 0.25770 0.27044 Eigenvalues --- 0.28066 0.28115 0.30437 0.31891 0.32276 Eigenvalues --- 0.32364 0.33013 0.33470 0.33941 0.36153 Eigenvalues --- 0.36620 0.38134 0.38208 0.43874 0.50562 Eigenvalues --- 0.69296 0.85038 1.16281 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43747 0.42520 0.24610 0.24095 0.20377 R12 D64 D67 D7 D83 1 0.16751 0.15511 -0.14102 -0.12936 -0.12811 RFO step: Lambda0=1.847714208D-04 Lambda=-3.95681120D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06478220 RMS(Int)= 0.00227559 Iteration 2 RMS(Cart)= 0.00256761 RMS(Int)= 0.00076424 Iteration 3 RMS(Cart)= 0.00000332 RMS(Int)= 0.00076423 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64499 -0.00030 0.00000 -0.00634 -0.00614 2.63885 R2 2.64774 -0.01039 0.00000 -0.00641 -0.00594 2.64180 R3 2.07627 -0.00007 0.00000 0.00118 0.00118 2.07745 R4 4.02626 -0.00106 0.00000 0.04824 0.04708 4.07334 R5 2.08243 -0.00117 0.00000 -0.00021 0.00093 2.08336 R6 2.81586 -0.00022 0.00000 -0.00065 -0.00074 2.81512 R7 4.45567 0.00015 0.00000 0.11467 0.11512 4.57079 R8 2.62470 0.00910 0.00000 0.00246 0.00271 2.62741 R9 4.09913 -0.00151 0.00000 0.01031 0.00907 4.10820 R10 2.08212 -0.00025 0.00000 -0.00014 0.00116 2.08328 R11 2.81754 -0.00133 0.00000 -0.00023 0.00005 2.81759 R12 4.57878 0.00032 0.00000 0.01499 0.01543 4.59421 R13 2.07762 0.00025 0.00000 0.00033 0.00033 2.07795 R14 2.71577 -0.01898 0.00000 -0.02121 -0.02157 2.69420 R15 4.65629 0.00132 0.00000 0.14888 0.14863 4.80491 R16 2.80857 0.00022 0.00000 0.00065 0.00073 2.80930 R17 2.06525 0.00076 0.00000 -0.00085 -0.00039 2.06486 R18 4.76803 0.00109 0.00000 0.08518 0.08481 4.85284 R19 2.80926 -0.00295 0.00000 0.00021 0.00033 2.80959 R20 2.05809 0.00112 0.00000 0.00313 0.00364 2.06172 R21 2.12353 0.00011 0.00000 0.00063 0.00063 2.12415 R22 2.12817 -0.00001 0.00000 -0.00011 -0.00011 2.12806 R23 2.87760 -0.00194 0.00000 -0.00215 -0.00192 2.87568 R24 2.12141 0.00001 0.00000 0.00280 0.00280 2.12421 R25 2.12968 0.00003 0.00000 -0.00157 -0.00157 2.12811 R26 2.66374 -0.00316 0.00000 0.00163 0.00136 2.66509 R27 2.31408 -0.00808 0.00000 -0.00215 -0.00215 2.31193 R28 2.66695 -0.00221 0.00000 -0.00138 -0.00167 2.66528 R29 2.30203 0.00575 0.00000 0.00199 0.00199 2.30401 A1 2.05732 -0.00010 0.00000 0.00540 0.00475 2.06208 A2 2.11258 -0.00002 0.00000 -0.00510 -0.00479 2.10779 A3 2.10198 0.00000 0.00000 -0.00144 -0.00119 2.10078 A4 1.64448 0.00077 0.00000 -0.01848 -0.01917 1.62531 A5 2.11798 -0.00214 0.00000 -0.01175 -0.01056 2.10742 A6 2.06209 0.00234 0.00000 0.02104 0.02019 2.08227 A7 1.52050 -0.00048 0.00000 -0.04582 -0.04534 1.47516 A8 1.76396 -0.00121 0.00000 -0.01879 -0.01862 1.74534 A9 2.04013 -0.00070 0.00000 -0.01778 -0.01814 2.02199 A10 1.30872 0.00159 0.00000 0.08673 0.08747 1.39618 A11 2.22512 -0.00101 0.00000 -0.02176 -0.02287 2.20225 A12 1.59556 -0.00005 0.00000 0.00810 0.00736 1.60292 A13 2.11388 -0.00077 0.00000 -0.00702 -0.00748 2.10641 A14 2.09404 0.00110 0.00000 -0.00153 -0.00191 2.09213 A15 1.37776 -0.00027 0.00000 0.03608 0.03643 1.41418 A16 1.75495 -0.00081 0.00000 -0.00931 -0.00930 1.74565 A17 2.02395 -0.00054 0.00000 -0.00558 -0.00556 2.01839 A18 1.42922 0.00107 0.00000 0.01124 0.01206 1.44128 A19 2.22063 -0.00059 0.00000 -0.01181 -0.01310 2.20754 A20 2.06193 -0.00124 0.00000 0.00271 0.00207 2.06400 A21 2.09836 0.00023 0.00000 0.00084 0.00103 2.09939 A22 2.10814 0.00091 0.00000 -0.00118 -0.00089 2.10724 A23 1.88755 0.00134 0.00000 -0.00667 -0.00846 1.87909 A24 1.79321 -0.00132 0.00000 -0.03346 -0.03331 1.75990 A25 2.34635 0.00082 0.00000 -0.01938 -0.02300 2.32335 A26 1.85718 0.00120 0.00000 0.00361 0.00357 1.86075 A27 2.19733 -0.00155 0.00000 -0.00321 -0.00254 2.19480 A28 1.64939 -0.00131 0.00000 -0.05050 -0.05018 1.59921 A29 1.22246 0.00091 0.00000 0.07061 0.07131 1.29377 A30 2.09767 -0.00001 0.00000 -0.00286 -0.00323 2.09444 A31 1.84693 0.00132 0.00000 0.02093 0.01915 1.86608 A32 1.68943 -0.00088 0.00000 0.03367 0.03405 1.72349 A33 2.29075 0.00119 0.00000 0.01721 0.01353 2.30428 A34 1.86556 0.00161 0.00000 0.00261 0.00234 1.86790 A35 2.21466 -0.00146 0.00000 -0.01514 -0.01447 2.20019 A36 1.47368 -0.00082 0.00000 0.06062 0.06071 1.53439 A37 1.34678 0.00055 0.00000 -0.02092 -0.01957 1.32722 A38 2.12101 -0.00070 0.00000 -0.01104 -0.01291 2.10810 A39 1.92799 -0.00013 0.00000 -0.00369 -0.00313 1.92486 A40 1.87396 0.00117 0.00000 -0.00163 -0.00121 1.87275 A41 1.98179 -0.00190 0.00000 0.00390 0.00226 1.98405 A42 1.85276 -0.00030 0.00000 0.00085 0.00058 1.85334 A43 1.92043 0.00084 0.00000 -0.00295 -0.00283 1.91760 A44 1.90165 0.00044 0.00000 0.00350 0.00442 1.90606 A45 1.97397 -0.00070 0.00000 0.00909 0.00688 1.98084 A46 1.93417 0.00026 0.00000 -0.01008 -0.00941 1.92476 A47 1.86519 0.00009 0.00000 0.00687 0.00737 1.87256 A48 1.93047 -0.00028 0.00000 -0.01113 -0.01076 1.91970 A49 1.89711 0.00062 0.00000 0.00928 0.01015 1.90726 A50 1.85767 0.00008 0.00000 -0.00363 -0.00393 1.85374 A51 1.90167 0.00182 0.00000 -0.00101 -0.00087 1.90080 A52 2.35921 -0.00185 0.00000 -0.00307 -0.00318 2.35602 A53 2.02194 0.00005 0.00000 0.00438 0.00429 2.02623 A54 1.90652 0.00039 0.00000 -0.00133 -0.00122 1.90530 A55 2.36661 -0.00273 0.00000 -0.00261 -0.00267 2.36394 A56 2.01006 0.00234 0.00000 0.00394 0.00387 2.01393 A57 1.89337 -0.00504 0.00000 -0.00312 -0.00348 1.88989 D1 -1.20802 0.00155 0.00000 0.00534 0.00605 -1.20198 D2 -2.90350 -0.00048 0.00000 -0.05091 -0.05066 -2.95416 D3 0.62352 0.00111 0.00000 -0.02235 -0.02255 0.60097 D4 -1.67371 0.00169 0.00000 0.02604 0.02719 -1.64652 D5 1.77321 0.00072 0.00000 -0.00274 -0.00244 1.77077 D6 0.07774 -0.00132 0.00000 -0.05899 -0.05915 0.01859 D7 -2.67843 0.00027 0.00000 -0.03043 -0.03104 -2.70947 D8 1.30753 0.00086 0.00000 0.01796 0.01870 1.32623 D9 0.04465 -0.00043 0.00000 -0.03499 -0.03507 0.00957 D10 3.00393 -0.00093 0.00000 -0.02065 -0.02110 2.98283 D11 -2.93760 0.00040 0.00000 -0.02661 -0.02627 -2.96388 D12 0.02168 -0.00010 0.00000 -0.01227 -0.01230 0.00938 D13 0.90275 0.00127 0.00000 0.08286 0.08338 0.98613 D14 2.86216 0.00252 0.00000 0.06942 0.06995 2.93211 D15 -1.18755 -0.00113 0.00000 0.06967 0.07074 -1.11681 D16 0.77186 0.00013 0.00000 0.05623 0.05731 0.82917 D17 -0.70138 -0.00118 0.00000 0.09869 0.09873 -0.60266 D18 -2.88059 -0.00049 0.00000 0.11445 0.11512 -2.76547 D19 1.38551 -0.00077 0.00000 0.12010 0.12053 1.50604 D20 1.06030 -0.00028 0.00000 0.07241 0.07099 1.13128 D21 -1.11891 0.00041 0.00000 0.08817 0.08738 -1.03153 D22 -3.13600 0.00013 0.00000 0.09382 0.09279 -3.04321 D23 2.80846 0.00070 0.00000 0.12513 0.12435 2.93281 D24 0.62925 0.00139 0.00000 0.14090 0.14074 0.77000 D25 -1.38783 0.00111 0.00000 0.14654 0.14615 -1.24168 D26 1.21479 -0.00040 0.00000 0.03200 0.03177 1.24656 D27 -0.96442 0.00029 0.00000 0.04776 0.04817 -0.91625 D28 -2.98150 0.00001 0.00000 0.05341 0.05357 -2.92793 D29 1.18581 -0.00146 0.00000 0.01368 0.01322 1.19903 D30 -1.77242 -0.00088 0.00000 -0.00096 -0.00103 -1.77345 D31 2.88112 0.00014 0.00000 0.06790 0.06727 2.94840 D32 -0.07710 0.00072 0.00000 0.05325 0.05302 -0.02408 D33 -0.61271 -0.00066 0.00000 0.01994 0.01996 -0.59274 D34 2.71226 -0.00008 0.00000 0.00529 0.00571 2.71797 D35 1.60030 -0.00129 0.00000 0.02655 0.02559 1.62590 D36 -1.35792 -0.00071 0.00000 0.01190 0.01134 -1.34657 D37 -1.16849 0.00074 0.00000 0.08087 0.08186 -1.08663 D38 -3.08393 -0.00097 0.00000 0.06173 0.06208 -3.02185 D39 0.94105 0.00175 0.00000 0.07987 0.08026 1.02132 D40 -0.97439 0.00004 0.00000 0.06073 0.06049 -0.91390 D41 2.64918 -0.00003 0.00000 0.05329 0.05274 2.70192 D42 -1.62102 0.00020 0.00000 0.05146 0.05112 -1.56990 D43 0.48219 0.00037 0.00000 0.05715 0.05724 0.53943 D44 0.94143 0.00022 0.00000 0.04977 0.05017 0.99160 D45 2.95441 0.00045 0.00000 0.04794 0.04855 3.00296 D46 -1.22556 0.00063 0.00000 0.05363 0.05467 -1.17090 D47 -0.82714 -0.00085 0.00000 0.00738 0.00730 -0.81984 D48 1.18584 -0.00062 0.00000 0.00555 0.00568 1.19153 D49 -2.99413 -0.00045 0.00000 0.01124 0.01180 -2.98233 D50 0.91747 -0.00018 0.00000 0.01096 0.01127 0.92874 D51 2.93045 0.00004 0.00000 0.00913 0.00965 2.94010 D52 -1.24952 0.00022 0.00000 0.01482 0.01577 -1.23376 D53 0.15309 0.00002 0.00000 -0.09598 -0.09660 0.05649 D54 0.23752 -0.00073 0.00000 -0.14435 -0.14525 0.09227 D55 1.94017 0.00012 0.00000 -0.05006 -0.05049 1.88968 D56 -1.62625 -0.00125 0.00000 -0.10967 -0.10974 -1.73599 D57 0.22294 0.00038 0.00000 -0.14730 -0.14635 0.07659 D58 0.30737 -0.00037 0.00000 -0.19568 -0.19500 0.11237 D59 2.01002 0.00048 0.00000 -0.10138 -0.10024 1.90978 D60 -1.55640 -0.00089 0.00000 -0.16099 -0.15949 -1.71589 D61 -1.76304 0.00040 0.00000 -0.05670 -0.05688 -1.81992 D62 -1.67861 -0.00035 0.00000 -0.10507 -0.10553 -1.78414 D63 0.02404 0.00050 0.00000 -0.01078 -0.01077 0.01327 D64 2.74080 -0.00088 0.00000 -0.07039 -0.07002 2.67078 D65 1.91362 0.00091 0.00000 -0.05160 -0.05213 1.86149 D66 1.99805 0.00015 0.00000 -0.09998 -0.10078 1.89727 D67 -2.58249 0.00100 0.00000 -0.00568 -0.00602 -2.58851 D68 0.13427 -0.00037 0.00000 -0.06529 -0.06527 0.06900 D69 -1.99191 -0.00129 0.00000 0.01454 0.01568 -1.97623 D70 1.14919 -0.00078 0.00000 0.00821 0.00905 1.15823 D71 -0.01014 0.00009 0.00000 -0.00554 -0.00604 -0.01617 D72 3.13096 0.00059 0.00000 -0.01187 -0.01267 3.11829 D73 -2.43703 -0.00070 0.00000 0.04215 0.04331 -2.39372 D74 0.70407 -0.00019 0.00000 0.03583 0.03667 0.74074 D75 2.63324 -0.00098 0.00000 -0.01058 -0.01038 2.62287 D76 -0.50884 -0.00047 0.00000 -0.01691 -0.01701 -0.52585 D77 1.86943 0.00045 0.00000 0.05890 0.05811 1.92754 D78 -1.30339 0.00115 0.00000 0.07146 0.07097 -1.23242 D79 -0.03041 -0.00101 0.00000 0.02373 0.02419 -0.00621 D80 3.07996 -0.00031 0.00000 0.03629 0.03706 3.11701 D81 2.26488 0.00021 0.00000 0.06159 0.06044 2.32531 D82 -0.90794 0.00091 0.00000 0.07415 0.07330 -0.83464 D83 -2.77493 0.00055 0.00000 0.08091 0.08041 -2.69452 D84 0.33543 0.00125 0.00000 0.09347 0.09328 0.42871 D85 0.15348 -0.00077 0.00000 -0.10990 -0.10983 0.04366 D86 2.33470 -0.00117 0.00000 -0.12508 -0.12548 2.20922 D87 -1.91496 -0.00087 0.00000 -0.13031 -0.13042 -2.04538 D88 -2.01760 0.00015 0.00000 -0.10562 -0.10517 -2.12277 D89 0.16362 -0.00025 0.00000 -0.12081 -0.12083 0.04279 D90 2.19714 0.00005 0.00000 -0.12604 -0.12576 2.07137 D91 2.24100 -0.00021 0.00000 -0.10701 -0.10681 2.13419 D92 -1.86097 -0.00061 0.00000 -0.12219 -0.12246 -1.98343 D93 0.17255 -0.00031 0.00000 -0.12742 -0.12739 0.04515 D94 0.02418 0.00095 0.00000 -0.02746 -0.02814 -0.00396 D95 -3.09295 0.00045 0.00000 -0.03717 -0.03814 -3.13109 D96 -0.00893 -0.00068 0.00000 0.02056 0.02130 0.01237 D97 3.13304 -0.00108 0.00000 0.02546 0.02645 -3.12369 Item Value Threshold Converged? Maximum Force 0.018982 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.292364 0.001800 NO RMS Displacement 0.064939 0.001200 NO Predicted change in Energy=-2.871652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801969 -0.664484 1.295123 2 6 0 1.148124 -1.336391 0.120941 3 6 0 1.201349 1.378124 0.113514 4 6 0 0.836150 0.733069 1.289802 5 6 0 -0.616430 -0.668240 -0.921263 6 6 0 -0.630560 0.756760 -0.878521 7 1 0 1.069193 2.467173 0.004659 8 1 0 0.969872 -2.419459 0.017862 9 6 0 2.210117 0.756823 -0.791729 10 1 0 2.063838 1.119499 -1.845562 11 1 0 3.223132 1.128502 -0.469553 12 6 0 2.202483 -0.764623 -0.762581 13 1 0 2.097345 -1.168459 -1.806337 14 1 0 3.195495 -1.134163 -0.381036 15 1 0 0.361581 -1.206391 2.144206 16 1 0 0.430432 1.300949 2.139528 17 6 0 -0.318541 1.236488 -2.250745 18 6 0 -0.276836 -1.048231 -2.317802 19 8 0 -0.114994 0.121159 -3.089538 20 1 0 -1.210773 1.372912 -0.190025 21 1 0 -1.232127 -1.331468 -0.308898 22 8 0 -0.222295 2.334216 -2.782240 23 8 0 -0.108451 -2.097027 -2.916297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396419 0.000000 3 C 2.393314 2.715047 0.000000 4 C 1.397981 2.397129 1.390367 0.000000 5 C 2.631394 2.155519 2.926207 2.993737 0.000000 6 C 2.965940 2.922999 2.173964 2.617905 1.425711 7 H 3.397644 3.806160 1.102426 2.170949 3.678243 8 H 2.177045 1.102467 3.805833 3.402079 2.542651 9 C 2.891011 2.518401 1.491004 2.494217 3.168114 10 H 3.826070 3.276746 2.156096 3.389255 3.351742 11 H 3.491549 3.275675 2.118935 2.991551 4.263163 12 C 2.491106 1.489699 2.522137 2.884825 2.825020 13 H 3.398682 2.154907 3.312661 3.846101 2.897956 14 H 2.959573 2.117689 3.245425 3.441622 3.878105 15 H 1.099339 2.174661 3.392439 2.171803 3.262393 16 H 2.171171 3.397843 2.169102 1.099604 3.787091 17 C 4.176412 3.794167 2.814222 3.757954 2.341847 18 C 3.790028 2.839193 3.739456 4.174515 1.486620 19 O 4.547890 3.745276 3.684055 4.523022 2.361357 20 H 3.226109 3.605748 2.431152 2.605606 2.248166 21 H 2.674939 2.418756 3.666351 3.331055 1.092678 22 O 5.163933 4.876461 3.365452 4.501722 3.554338 23 O 4.540606 3.373775 4.792912 5.156838 2.505920 6 7 8 9 10 6 C 0.000000 7 H 2.568011 0.000000 8 H 3.667867 4.887659 0.000000 9 C 2.842002 2.204821 3.504627 0.000000 10 H 2.885573 2.495769 4.146484 1.124053 0.000000 11 H 3.893121 2.579994 4.231168 1.126118 1.799289 12 C 3.217791 3.509630 2.206105 1.521744 2.177610 13 H 3.465368 4.189824 2.482719 2.179187 2.288539 14 H 4.296717 4.199945 2.600865 2.171512 2.916243 15 H 3.738340 4.309693 2.522478 3.986353 4.921960 16 H 3.245067 2.515107 4.316700 3.472120 4.310670 17 C 1.486773 2.920144 4.491384 2.958533 2.419419 18 C 2.335517 4.423085 2.981589 3.431043 3.225030 19 O 2.357625 4.059573 4.157836 3.330185 2.700272 20 H 1.091016 2.536446 4.379555 3.527619 3.678056 21 H 2.246564 4.452423 2.477761 4.055013 4.385426 22 O 2.505832 3.074479 5.644400 3.516665 2.753055 23 O 3.545311 5.545336 3.142615 4.246646 4.026332 11 12 13 14 15 11 H 0.000000 12 C 2.170602 0.000000 13 H 2.886246 1.124084 0.000000 14 H 2.264565 1.126148 1.799608 0.000000 15 H 4.524593 3.468932 4.315218 3.796463 0.000000 16 H 3.825731 3.978565 4.944332 4.464144 2.508289 17 C 3.965823 3.546073 3.437699 4.632952 5.074034 18 C 4.517075 2.940437 2.431623 3.976875 4.510223 19 O 4.361438 3.401475 2.864291 4.457707 5.420479 20 H 4.449425 4.067823 4.473776 5.073175 3.817556 21 H 5.091817 3.510511 3.654351 4.432603 2.928015 22 O 4.321254 4.422824 4.312987 5.429247 6.094808 23 O 5.243094 3.428441 2.638141 4.274425 5.159734 16 17 18 19 20 16 H 0.000000 17 C 4.454168 0.000000 18 C 5.087894 2.286083 0.000000 19 O 5.388183 1.410306 1.410405 0.000000 20 H 2.850535 2.249723 3.355831 3.342871 0.000000 21 H 3.960872 3.346611 2.242432 3.330176 2.707075 22 O 5.071242 1.223421 3.414619 2.236866 2.936115 23 O 6.115390 3.405792 1.219231 2.224951 4.548422 21 22 23 21 H 0.000000 22 O 4.535904 0.000000 23 O 2.940622 4.434732 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327096 0.583605 -0.708717 2 6 0 1.426822 1.329855 0.054568 3 6 0 1.313492 -1.378111 0.214446 4 6 0 2.270126 -0.810369 -0.619604 5 6 0 -0.270940 0.694119 -1.111497 6 6 0 -0.304882 -0.730938 -1.084842 7 1 0 1.109183 -2.460922 0.180962 8 1 0 1.311625 2.413868 -0.109985 9 6 0 0.924736 -0.686806 1.477007 10 1 0 -0.113886 -0.988852 1.782828 11 1 0 1.611613 -1.059281 2.287935 12 6 0 1.020059 0.829872 1.397611 13 1 0 0.043472 1.292992 1.706418 14 1 0 1.788026 1.193334 2.136755 15 1 0 2.949638 1.066489 -1.475406 16 1 0 2.854923 -1.434589 -1.310612 17 6 0 -1.454162 -1.122976 -0.226964 18 6 0 -1.390685 1.162078 -0.252880 19 8 0 -2.085013 0.043487 0.252989 20 1 0 0.059751 -1.396810 -1.868408 21 1 0 0.070183 1.309081 -1.947800 22 8 0 -1.952305 -2.185426 0.119175 23 8 0 -1.819495 2.247279 0.100653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187661 0.8808977 0.6751239 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 470.4435547616 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=899367. SCF Done: E(RAM1) = -0.499859300491E-01 A.U. after 16 cycles Convg = 0.2838D-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 6 0.000049220 0.002224858 0.000599032 2 6 -0.002420845 0.001466959 -0.001641814 3 6 0.000003459 0.000991315 -0.006554455 4 6 -0.001213892 -0.005640770 0.005184127 5 6 0.000871825 0.012420948 0.000867076 6 6 0.004137526 -0.011402113 -0.000422635 7 1 -0.000167264 0.000034468 0.000122184 8 1 0.000246084 0.000165280 0.000597104 9 6 0.000209960 0.000479510 0.000307518 10 1 -0.000271246 0.000256627 0.000024897 11 1 0.000027511 -0.000132971 0.000096182 12 6 0.000384125 -0.000138077 -0.000231665 13 1 -0.000186058 0.000015362 0.000006554 14 1 0.000091312 0.000158995 0.000059942 15 1 0.000232289 -0.000017523 0.000071977 16 1 -0.000038703 -0.000030875 0.000197120 17 6 -0.001914712 0.001343445 -0.002248372 18 6 -0.000036073 0.004535756 -0.000247872 19 8 0.001194045 0.002347593 0.000418425 20 1 -0.001167519 -0.000292996 -0.000217532 21 1 0.000174963 0.000658779 0.000602894 22 8 0.000146935 -0.005548263 0.002915541 23 8 -0.000352942 -0.003896309 -0.000506227 ------------------------------------------------------------------- Cartesian Forces: Max 0.012420948 RMS 0.002745513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011097392 RMS 0.001262473 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 22 23 29 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 --- -0.04682 -0.00421 0.00163 0.00335 0.00454 Eigenvalues --- 0.00593 0.00814 0.00901 0.01149 0.01272 Eigenvalues --- 0.01558 0.01686 0.01800 0.01909 0.02158 Eigenvalues --- 0.02281 0.02456 0.02710 0.03231 0.03357 Eigenvalues --- 0.03473 0.03752 0.04758 0.04811 0.05613 Eigenvalues --- 0.05932 0.06312 0.06425 0.06689 0.07250 Eigenvalues --- 0.07392 0.07719 0.08235 0.09904 0.10010 Eigenvalues --- 0.10123 0.10990 0.11172 0.15289 0.18226 Eigenvalues --- 0.22878 0.25160 0.25393 0.25895 0.27190 Eigenvalues --- 0.28113 0.28378 0.30603 0.32228 0.32336 Eigenvalues --- 0.32390 0.33054 0.33561 0.34283 0.36167 Eigenvalues --- 0.36644 0.38169 0.38246 0.44036 0.51168 Eigenvalues --- 0.69608 0.85533 1.16317 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43711 0.42172 0.23683 0.23521 0.19698 R12 D64 D67 D83 D84 1 0.16785 0.15584 -0.14627 -0.13216 -0.12947 RFO step: Lambda0=3.536151045D-05 Lambda=-5.10514276D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.05704898 RMS(Int)= 0.00267543 Iteration 2 RMS(Cart)= 0.00273748 RMS(Int)= 0.00072115 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00072107 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63885 -0.00027 0.00000 -0.00284 -0.00247 2.63638 R2 2.64180 -0.00452 0.00000 -0.00197 -0.00157 2.64023 R3 2.07745 -0.00003 0.00000 -0.00029 -0.00029 2.07716 R4 4.07334 -0.00076 0.00000 0.02518 0.02479 4.09813 R5 2.08336 -0.00052 0.00000 -0.00363 -0.00240 2.08096 R6 2.81512 0.00021 0.00000 -0.00226 -0.00233 2.81279 R7 4.57079 -0.00062 0.00000 -0.12041 -0.12121 4.44958 R8 2.62741 0.00507 0.00000 0.02472 0.02472 2.65213 R9 4.10820 -0.00093 0.00000 -0.03761 -0.03791 4.07029 R10 2.08328 -0.00025 0.00000 -0.00623 -0.00544 2.07785 R11 2.81759 -0.00113 0.00000 -0.00854 -0.00838 2.80921 R12 4.59421 -0.00020 0.00000 -0.08294 -0.08259 4.51162 R13 2.07795 0.00015 0.00000 -0.00135 -0.00135 2.07660 R14 2.69420 -0.01110 0.00000 -0.06979 -0.07024 2.62396 R15 4.80491 0.00009 0.00000 -0.06126 -0.06199 4.74292 R16 2.80930 0.00069 0.00000 0.01177 0.01150 2.82081 R17 2.06486 0.00058 0.00000 0.00185 0.00340 2.06826 R18 4.85284 0.00002 0.00000 -0.13899 -0.13906 4.71377 R19 2.80959 -0.00130 0.00000 0.00827 0.00855 2.81814 R20 2.06172 0.00067 0.00000 0.00375 0.00370 2.06542 R21 2.12415 0.00009 0.00000 -0.00096 -0.00096 2.12319 R22 2.12806 0.00001 0.00000 0.00085 0.00085 2.12891 R23 2.87568 -0.00086 0.00000 0.00411 0.00421 2.87989 R24 2.12421 0.00001 0.00000 -0.00225 -0.00225 2.12196 R25 2.12811 0.00005 0.00000 0.00126 0.00126 2.12937 R26 2.66509 -0.00279 0.00000 -0.00756 -0.00745 2.65764 R27 2.31193 -0.00623 0.00000 -0.01849 -0.01849 2.29344 R28 2.66528 -0.00097 0.00000 -0.00482 -0.00499 2.66029 R29 2.30401 0.00355 0.00000 0.00713 0.00713 2.31115 A1 2.06208 -0.00021 0.00000 -0.00291 -0.00290 2.05918 A2 2.10779 0.00012 0.00000 0.00272 0.00278 2.11057 A3 2.10078 0.00003 0.00000 0.00015 0.00007 2.10085 A4 1.62531 0.00041 0.00000 -0.00256 -0.00282 1.62249 A5 2.10742 -0.00133 0.00000 -0.01128 -0.01269 2.09473 A6 2.08227 0.00148 0.00000 0.00618 0.00628 2.08855 A7 1.47516 -0.00039 0.00000 -0.03941 -0.03913 1.43603 A8 1.74534 -0.00080 0.00000 -0.00099 -0.00089 1.74445 A9 2.02199 -0.00025 0.00000 0.02474 0.02475 2.04674 A10 1.39618 0.00058 0.00000 -0.03244 -0.03143 1.36475 A11 2.20225 -0.00057 0.00000 0.02047 0.01868 2.22094 A12 1.60292 -0.00010 0.00000 0.03362 0.03267 1.63559 A13 2.10641 -0.00057 0.00000 -0.00403 -0.00276 2.10365 A14 2.09213 0.00079 0.00000 -0.00907 -0.00952 2.08261 A15 1.41418 -0.00027 0.00000 0.05125 0.05096 1.46514 A16 1.74565 -0.00041 0.00000 0.00255 0.00337 1.74902 A17 2.01839 -0.00024 0.00000 0.02073 0.01978 2.03817 A18 1.44128 0.00032 0.00000 -0.08335 -0.08298 1.35831 A19 2.20754 -0.00025 0.00000 0.00884 0.00859 2.21612 A20 2.06400 -0.00094 0.00000 -0.01027 -0.01074 2.05326 A21 2.09939 0.00023 0.00000 0.00395 0.00407 2.10346 A22 2.10724 0.00062 0.00000 0.00284 0.00289 2.11013 A23 1.87909 0.00085 0.00000 0.00378 0.00284 1.88194 A24 1.75990 -0.00067 0.00000 -0.01249 -0.01181 1.74809 A25 2.32335 0.00068 0.00000 0.01260 0.01122 2.33457 A26 1.86075 0.00066 0.00000 0.01990 0.01894 1.87969 A27 2.19480 -0.00086 0.00000 0.00992 0.00909 2.20389 A28 1.59921 -0.00070 0.00000 -0.03665 -0.03531 1.56390 A29 1.29377 0.00014 0.00000 -0.05840 -0.05702 1.23674 A30 2.09444 0.00013 0.00000 0.02046 0.01732 2.11176 A31 1.86608 0.00085 0.00000 0.01200 0.01150 1.87758 A32 1.72349 -0.00069 0.00000 0.00914 0.00930 1.73279 A33 2.30428 0.00078 0.00000 0.02985 0.02825 2.33254 A34 1.86790 0.00060 0.00000 -0.00973 -0.01024 1.85766 A35 2.20019 -0.00062 0.00000 0.01018 0.01075 2.21094 A36 1.53439 -0.00058 0.00000 0.02637 0.02754 1.56193 A37 1.32722 0.00012 0.00000 -0.05737 -0.05712 1.27009 A38 2.10810 -0.00019 0.00000 0.00460 0.00449 2.11259 A39 1.92486 -0.00013 0.00000 -0.00234 -0.00221 1.92265 A40 1.87275 0.00046 0.00000 0.00017 0.00012 1.87287 A41 1.98405 -0.00087 0.00000 -0.00424 -0.00450 1.97955 A42 1.85334 -0.00007 0.00000 0.00613 0.00612 1.85945 A43 1.91760 0.00038 0.00000 0.01164 0.01142 1.92901 A44 1.90606 0.00029 0.00000 -0.01114 -0.01075 1.89531 A45 1.98084 -0.00055 0.00000 -0.00330 -0.00385 1.97700 A46 1.92476 0.00019 0.00000 0.00307 0.00320 1.92795 A47 1.87256 0.00015 0.00000 -0.00198 -0.00191 1.87065 A48 1.91970 -0.00005 0.00000 0.01035 0.01011 1.92982 A49 1.90726 0.00033 0.00000 -0.01455 -0.01400 1.89325 A50 1.85374 -0.00002 0.00000 0.00643 0.00639 1.86012 A51 1.90080 0.00163 0.00000 0.01465 0.01356 1.91436 A52 2.35602 -0.00088 0.00000 0.00214 0.00229 2.35832 A53 2.02623 -0.00075 0.00000 -0.01616 -0.01603 2.01020 A54 1.90530 0.00021 0.00000 -0.00563 -0.00731 1.89800 A55 2.36394 -0.00198 0.00000 -0.04407 -0.04335 2.32058 A56 2.01393 0.00177 0.00000 0.04982 0.05057 2.06450 A57 1.88989 -0.00310 0.00000 -0.01766 -0.01924 1.87064 D1 -1.20198 0.00091 0.00000 0.01172 0.01164 -1.19034 D2 -2.95416 0.00016 0.00000 0.07017 0.06991 -2.88425 D3 0.60097 0.00050 0.00000 0.01023 0.01011 0.61108 D4 -1.64652 0.00095 0.00000 0.00913 0.01072 -1.63580 D5 1.77077 0.00047 0.00000 0.01151 0.01133 1.78210 D6 0.01859 -0.00028 0.00000 0.06996 0.06960 0.08819 D7 -2.70947 0.00006 0.00000 0.01002 0.00980 -2.69967 D8 1.32623 0.00051 0.00000 0.00892 0.01041 1.33664 D9 0.00957 -0.00002 0.00000 0.00393 0.00435 0.01392 D10 2.98283 -0.00051 0.00000 -0.01893 -0.01879 2.96404 D11 -2.96388 0.00041 0.00000 0.00388 0.00438 -2.95950 D12 0.00938 -0.00008 0.00000 -0.01899 -0.01876 -0.00937 D13 0.98613 0.00086 0.00000 0.05637 0.05588 1.04201 D14 2.93211 0.00158 0.00000 0.07431 0.07271 3.00482 D15 -1.11681 -0.00064 0.00000 0.05078 0.05024 -1.06658 D16 0.82917 0.00009 0.00000 0.06872 0.06706 0.89623 D17 -0.60266 -0.00070 0.00000 0.01028 0.01011 -0.59254 D18 -2.76547 -0.00037 0.00000 -0.00329 -0.00285 -2.76832 D19 1.50604 -0.00052 0.00000 -0.01140 -0.01103 1.49501 D20 1.13128 -0.00030 0.00000 0.00835 0.00795 1.13924 D21 -1.03153 0.00004 0.00000 -0.00522 -0.00501 -1.03654 D22 -3.04321 -0.00012 0.00000 -0.01333 -0.01319 -3.05640 D23 2.93281 -0.00010 0.00000 -0.03872 -0.03957 2.89324 D24 0.77000 0.00023 0.00000 -0.05229 -0.05253 0.71746 D25 -1.24168 0.00007 0.00000 -0.06040 -0.06071 -1.30239 D26 1.24656 -0.00036 0.00000 -0.02577 -0.02711 1.21945 D27 -0.91625 -0.00003 0.00000 -0.03933 -0.04007 -0.95632 D28 -2.92793 -0.00018 0.00000 -0.04745 -0.04825 -2.97618 D29 1.19903 -0.00094 0.00000 -0.01669 -0.01683 1.18220 D30 -1.77345 -0.00042 0.00000 0.00618 0.00629 -1.76716 D31 2.94840 -0.00042 0.00000 -0.06487 -0.06495 2.88345 D32 -0.02408 0.00011 0.00000 -0.04200 -0.04183 -0.06591 D33 -0.59274 -0.00053 0.00000 -0.03822 -0.03844 -0.63118 D34 2.71797 0.00000 0.00000 -0.01536 -0.01532 2.70265 D35 1.62590 -0.00081 0.00000 0.00082 0.00063 1.62653 D36 -1.34657 -0.00028 0.00000 0.02369 0.02375 -1.32282 D37 -1.08663 0.00014 0.00000 0.05613 0.05562 -1.03101 D38 -3.02185 -0.00048 0.00000 0.05978 0.05979 -2.96206 D39 1.02132 0.00087 0.00000 0.05475 0.05409 1.07541 D40 -0.91390 0.00025 0.00000 0.05840 0.05826 -0.85565 D41 2.70192 0.00004 0.00000 0.06866 0.06834 2.77026 D42 -1.56990 0.00014 0.00000 0.07480 0.07451 -1.49539 D43 0.53943 0.00029 0.00000 0.05826 0.05834 0.59777 D44 0.99160 0.00021 0.00000 0.02973 0.03029 1.02189 D45 3.00296 0.00031 0.00000 0.03587 0.03646 3.03942 D46 -1.17090 0.00045 0.00000 0.01933 0.02029 -1.15061 D47 -0.81984 -0.00016 0.00000 0.08894 0.08920 -0.73064 D48 1.19153 -0.00005 0.00000 0.09508 0.09537 1.28690 D49 -2.98233 0.00009 0.00000 0.07854 0.07920 -2.90313 D50 0.92874 -0.00007 0.00000 -0.00407 -0.00423 0.92451 D51 2.94010 0.00003 0.00000 0.00207 0.00195 2.94205 D52 -1.23376 0.00018 0.00000 -0.01447 -0.01423 -1.24798 D53 0.05649 0.00017 0.00000 -0.06102 -0.06046 -0.00397 D54 0.09227 -0.00020 0.00000 -0.09384 -0.09494 -0.00267 D55 1.88968 -0.00003 0.00000 -0.04987 -0.04962 1.84006 D56 -1.73599 -0.00047 0.00000 -0.03897 -0.03881 -1.77481 D57 0.07659 0.00037 0.00000 -0.08266 -0.08215 -0.00556 D58 0.11237 0.00001 0.00000 -0.11549 -0.11663 -0.00426 D59 1.90978 0.00018 0.00000 -0.07152 -0.07131 1.83847 D60 -1.71589 -0.00026 0.00000 -0.06062 -0.06051 -1.77640 D61 -1.81992 0.00029 0.00000 -0.05701 -0.05648 -1.87641 D62 -1.78414 -0.00007 0.00000 -0.08984 -0.09096 -1.87511 D63 0.01327 0.00010 0.00000 -0.04586 -0.04564 -0.03238 D64 2.67078 -0.00035 0.00000 -0.03496 -0.03484 2.63594 D65 1.86149 0.00028 0.00000 -0.15681 -0.15611 1.70538 D66 1.89727 -0.00008 0.00000 -0.18963 -0.19059 1.70668 D67 -2.58851 0.00009 0.00000 -0.14566 -0.14527 -2.73378 D68 0.06900 -0.00035 0.00000 -0.13476 -0.13447 -0.06546 D69 -1.97623 -0.00051 0.00000 0.08817 0.08937 -1.88686 D70 1.15823 -0.00035 0.00000 0.11239 0.11296 1.27120 D71 -0.01617 0.00037 0.00000 0.09386 0.09385 0.07768 D72 3.11829 0.00053 0.00000 0.11807 0.11745 -3.04745 D73 -2.39372 -0.00029 0.00000 0.08986 0.09128 -2.30245 D74 0.74074 -0.00012 0.00000 0.11407 0.11487 0.85561 D75 2.62287 -0.00001 0.00000 0.18283 0.18406 2.80693 D76 -0.52585 0.00016 0.00000 0.20704 0.20765 -0.31820 D77 1.92754 0.00027 0.00000 -0.00277 -0.00360 1.92394 D78 -1.23242 0.00066 0.00000 0.04384 0.04352 -1.18890 D79 -0.00621 -0.00055 0.00000 -0.01656 -0.01669 -0.02291 D80 3.11701 -0.00017 0.00000 0.03005 0.03042 -3.13575 D81 2.32531 0.00021 0.00000 0.02336 0.02207 2.34738 D82 -0.83464 0.00059 0.00000 0.06997 0.06918 -0.76546 D83 -2.69452 0.00002 0.00000 -0.02893 -0.02918 -2.72370 D84 0.42871 0.00041 0.00000 0.01768 0.01793 0.44664 D85 0.04366 -0.00025 0.00000 -0.04440 -0.04425 -0.00059 D86 2.20922 -0.00045 0.00000 -0.03480 -0.03504 2.17418 D87 -2.04538 -0.00032 0.00000 -0.02956 -0.02977 -2.07515 D88 -2.12277 0.00026 0.00000 -0.04722 -0.04687 -2.16964 D89 0.04279 0.00006 0.00000 -0.03762 -0.03766 0.00513 D90 2.07137 0.00020 0.00000 -0.03238 -0.03239 2.03899 D91 2.13419 -0.00003 0.00000 -0.05479 -0.05444 2.07975 D92 -1.98343 -0.00023 0.00000 -0.04519 -0.04524 -2.02867 D93 0.04515 -0.00009 0.00000 -0.03995 -0.03996 0.00519 D94 -0.00396 0.00078 0.00000 0.07579 0.07519 0.07122 D95 -3.13109 0.00049 0.00000 0.03894 0.03831 -3.09279 D96 0.01237 -0.00075 0.00000 -0.10527 -0.10285 -0.09049 D97 -3.12369 -0.00086 0.00000 -0.12369 -0.12207 3.03742 Item Value Threshold Converged? Maximum Force 0.011097 0.000450 NO RMS Force 0.001262 0.000300 NO Maximum Displacement 0.382217 0.001800 NO RMS Displacement 0.056721 0.001200 NO Predicted change in Energy=-2.961655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822177 -0.688971 1.286867 2 6 0 1.162516 -1.324907 0.092676 3 6 0 1.173691 1.377813 0.126687 4 6 0 0.834921 0.707884 1.312476 5 6 0 -0.627315 -0.632286 -0.917163 6 6 0 -0.614511 0.756097 -0.900499 7 1 0 0.969228 2.452316 0.014242 8 1 0 0.934994 -2.393270 -0.046848 9 6 0 2.207809 0.795530 -0.768540 10 1 0 2.093770 1.204023 -1.808965 11 1 0 3.210915 1.146255 -0.394473 12 6 0 2.202601 -0.728294 -0.789253 13 1 0 2.091333 -1.108207 -1.840049 14 1 0 3.202238 -1.093859 -0.419389 15 1 0 0.401960 -1.256426 2.129257 16 1 0 0.417650 1.254142 2.169824 17 6 0 -0.261721 1.191441 -2.282518 18 6 0 -0.329446 -1.072134 -2.312148 19 8 0 -0.040579 0.063305 -3.092618 20 1 0 -1.186265 1.406286 -0.233460 21 1 0 -1.170231 -1.283200 -0.224756 22 8 0 -0.104951 2.261401 -2.833447 23 8 0 -0.310711 -2.168201 -2.854395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395112 0.000000 3 C 2.396075 2.702958 0.000000 4 C 1.397148 2.393214 1.403447 0.000000 5 C 2.638558 2.168639 2.893742 2.984205 0.000000 6 C 2.989459 2.911151 2.153905 2.645833 1.388542 7 H 3.392475 3.782979 1.099548 2.178645 3.596003 8 H 2.167062 1.101196 3.782613 3.387467 2.509845 9 C 2.889363 2.516066 1.486569 2.494621 3.177841 10 H 3.845068 3.298327 2.150232 3.402095 3.401712 11 H 3.449787 3.246521 2.115540 2.958241 4.262443 12 C 2.493470 1.488463 2.516603 2.889710 2.834432 13 H 3.400605 2.155246 3.300062 3.849048 2.910200 14 H 2.956338 2.115670 3.243820 3.442358 3.889255 15 H 1.099186 2.175040 3.397804 2.170968 3.275611 16 H 2.172313 3.394240 2.182040 1.098890 3.765641 17 C 4.177475 3.741926 2.810590 3.789516 2.307343 18 C 3.798152 2.841307 3.769560 4.202632 1.492708 19 O 4.526605 3.677047 3.683248 4.537272 2.358116 20 H 3.276482 3.616982 2.387449 2.638726 2.221632 21 H 2.570564 2.354615 3.563492 3.216851 1.094475 22 O 5.151819 4.798987 3.343358 4.526085 3.509762 23 O 4.541101 3.400995 4.864618 5.191064 2.492416 6 7 8 9 10 6 C 0.000000 7 H 2.494422 0.000000 8 H 3.612229 4.846092 0.000000 9 C 2.825678 2.211735 3.508468 0.000000 10 H 2.891493 2.479297 4.169932 1.123546 0.000000 11 H 3.878423 2.626405 4.222428 1.126568 1.803369 12 C 3.186207 3.504725 2.220392 1.523974 2.187580 13 H 3.417597 4.168313 2.490799 2.187673 2.312440 14 H 4.268650 4.213043 2.639631 2.163467 2.905148 15 H 3.776623 4.306954 2.512363 3.983572 4.942228 16 H 3.277238 2.527132 4.299406 3.471164 4.317714 17 C 1.491296 2.894849 4.390957 2.923603 2.402654 18 C 2.327326 4.418189 2.911322 3.508356 3.362448 19 O 2.369545 4.047180 4.032769 3.315531 2.739425 20 H 1.092973 2.408669 4.355593 3.489853 3.644414 21 H 2.219051 4.311437 2.386604 4.003496 4.398829 22 O 2.502374 3.049531 5.523819 3.429500 2.646126 23 O 3.530088 5.587172 3.079733 4.413325 4.271574 11 12 13 14 15 11 H 0.000000 12 C 2.164829 0.000000 13 H 2.902715 1.122891 0.000000 14 H 2.240270 1.126814 1.803494 0.000000 15 H 4.475748 3.469717 4.316403 3.789932 0.000000 16 H 3.793361 3.983999 4.945805 4.468900 2.510945 17 C 3.952968 3.462384 3.319792 4.548940 5.088839 18 C 4.597052 2.974676 2.466647 4.006969 4.504997 19 O 4.361764 3.311190 2.736132 4.359019 5.404212 20 H 4.407804 4.043483 4.432431 5.054133 3.898067 21 H 5.012534 3.464473 3.643843 4.380892 2.830879 22 O 4.264635 4.294392 4.143037 5.293670 6.104137 23 O 5.425743 3.557369 2.814658 4.407298 5.116250 16 17 18 19 20 16 H 0.000000 17 C 4.504312 0.000000 18 C 5.104683 2.264782 0.000000 19 O 5.414921 1.406363 1.407764 0.000000 20 H 2.893349 2.258225 3.346289 3.360205 0.000000 21 H 3.833208 3.344193 2.260238 3.363603 2.689548 22 O 5.130341 1.213637 3.381510 2.214258 2.942855 23 O 6.122558 3.408318 1.223006 2.260384 4.518058 21 22 23 21 H 0.000000 22 O 4.528166 0.000000 23 O 2.904652 4.434427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293146 0.772042 -0.632997 2 6 0 1.334526 1.369574 0.185745 3 6 0 1.389658 -1.330621 0.076717 4 6 0 2.331805 -0.623556 -0.686227 5 6 0 -0.308589 0.713521 -1.068353 6 6 0 -0.278146 -0.673814 -1.117579 7 1 0 1.211805 -2.400097 -0.106573 8 1 0 1.107108 2.441425 0.075969 9 6 0 0.985722 -0.802734 1.406401 10 1 0 -0.008776 -1.230475 1.707009 11 1 0 1.736486 -1.177670 2.158021 12 6 0 0.953675 0.719597 1.469492 13 1 0 -0.054875 1.079316 1.807597 14 1 0 1.694020 1.060405 2.247598 15 1 0 2.889079 1.371689 -1.335490 16 1 0 2.950647 -1.136506 -1.435543 17 6 0 -1.395724 -1.151333 -0.253312 18 6 0 -1.466581 1.112013 -0.214868 19 8 0 -2.054992 -0.049480 0.320395 20 1 0 0.104886 -1.289814 -1.935149 21 1 0 0.099923 1.397222 -1.819050 22 8 0 -1.828230 -2.237929 0.070975 23 8 0 -1.962685 2.194455 0.064317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258365 0.8806907 0.6762416 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0153800413 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=899367. SCF Done: E(RAM1) = -0.482120783519E-01 A.U. after 15 cycles Convg = 0.8558D-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 6 0.002138001 0.000914934 -0.000460498 2 6 -0.000031228 -0.000034847 0.001806787 3 6 -0.002460158 -0.004064048 0.009865316 4 6 0.001019334 0.003650444 -0.008451852 5 6 -0.003778497 -0.021573995 0.002320556 6 6 -0.000357121 0.017335465 -0.003087839 7 1 0.002625878 0.002236009 0.001101001 8 1 0.003378314 -0.001400882 -0.000002055 9 6 0.001244307 -0.000609771 -0.000349906 10 1 0.000552814 -0.000688122 -0.000291687 11 1 -0.000065888 0.000582627 -0.000454211 12 6 0.000481055 -0.000185596 0.001276754 13 1 -0.000579242 0.000578247 -0.000214827 14 1 -0.000152446 -0.000731392 -0.000619394 15 1 -0.000220973 -0.000148102 -0.000108329 16 1 0.000393876 0.000194880 -0.000142775 17 6 0.000745293 -0.003196724 0.006273007 18 6 0.000271780 -0.008044141 0.003812672 19 8 -0.003495824 -0.009744377 -0.001386948 20 1 -0.001186670 0.000393390 -0.001126844 21 1 -0.003319068 0.000127023 -0.003118028 22 8 0.000722575 0.016095621 -0.005883675 23 8 0.002073890 0.008313356 -0.000757226 ------------------------------------------------------------------- Cartesian Forces: Max 0.021573995 RMS 0.004925490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018109181 RMS 0.002445281 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 24 27 29 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 --- -0.04823 -0.00273 0.00164 0.00226 0.00545 Eigenvalues --- 0.00611 0.00833 0.00900 0.01158 0.01286 Eigenvalues --- 0.01555 0.01722 0.01804 0.01924 0.02224 Eigenvalues --- 0.02286 0.02439 0.02712 0.03230 0.03358 Eigenvalues --- 0.03471 0.03752 0.04707 0.04751 0.05552 Eigenvalues --- 0.05892 0.06289 0.06409 0.06685 0.07257 Eigenvalues --- 0.07331 0.07914 0.08491 0.09864 0.09982 Eigenvalues --- 0.10121 0.11000 0.11194 0.15344 0.18283 Eigenvalues --- 0.22883 0.25138 0.25389 0.25878 0.27253 Eigenvalues --- 0.28122 0.28719 0.30673 0.32238 0.32347 Eigenvalues --- 0.32424 0.33062 0.33517 0.34367 0.36176 Eigenvalues --- 0.36650 0.38196 0.38279 0.44131 0.51741 Eigenvalues --- 0.69723 0.86345 1.16361 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R12 1 -0.43813 -0.41897 -0.23410 -0.19968 -0.17690 R7 D64 D67 D83 D76 1 -0.17328 -0.16390 0.15549 0.14088 -0.14070 RFO step: Lambda0=4.166269637D-06 Lambda=-4.01652636D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.03011944 RMS(Int)= 0.00082471 Iteration 2 RMS(Cart)= 0.00076316 RMS(Int)= 0.00027060 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00027060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63638 -0.00017 0.00000 -0.00526 -0.00502 2.63136 R2 2.64023 0.00268 0.00000 -0.00001 0.00046 2.64069 R3 2.07716 0.00008 0.00000 0.00090 0.00090 2.07806 R4 4.09813 0.00094 0.00000 0.06872 0.06878 4.16691 R5 2.08096 0.00083 0.00000 0.00059 0.00095 2.08191 R6 2.81279 -0.00018 0.00000 -0.00138 -0.00140 2.81138 R7 4.44958 0.00218 0.00000 0.15763 0.15779 4.60737 R8 2.65213 -0.00735 0.00000 -0.00802 -0.00781 2.64432 R9 4.07029 0.00101 0.00000 -0.02289 -0.02308 4.04721 R10 2.07785 0.00167 0.00000 0.00288 0.00337 2.08122 R11 2.80921 0.00233 0.00000 0.00159 0.00160 2.81081 R12 4.51162 0.00153 0.00000 -0.00050 -0.00025 4.51138 R13 2.07660 -0.00016 0.00000 0.00067 0.00067 2.07727 R14 2.62396 0.01811 0.00000 0.01039 0.01006 2.63402 R15 4.74292 0.00074 0.00000 0.17410 0.17378 4.91670 R16 2.82081 -0.00236 0.00000 -0.00795 -0.00798 2.81283 R17 2.06826 -0.00173 0.00000 -0.00210 -0.00222 2.06603 R18 4.71377 0.00095 0.00000 0.07389 0.07338 4.78715 R19 2.81814 0.00098 0.00000 -0.00216 -0.00206 2.81608 R20 2.06542 -0.00087 0.00000 0.00106 0.00106 2.06648 R21 2.12319 -0.00004 0.00000 0.00123 0.00123 2.12442 R22 2.12891 -0.00003 0.00000 -0.00079 -0.00079 2.12812 R23 2.87989 0.00073 0.00000 -0.00335 -0.00338 2.87652 R24 2.12196 0.00006 0.00000 0.00306 0.00306 2.12501 R25 2.12937 -0.00010 0.00000 -0.00118 -0.00118 2.12819 R26 2.65764 0.00846 0.00000 0.00089 0.00084 2.65848 R27 2.29344 0.01695 0.00000 0.00406 0.00406 2.29750 R28 2.66029 0.00049 0.00000 0.00215 0.00202 2.66231 R29 2.31115 -0.00708 0.00000 -0.00051 -0.00051 2.31063 A1 2.05918 0.00048 0.00000 0.00455 0.00444 2.06363 A2 2.11057 -0.00045 0.00000 -0.00309 -0.00308 2.10750 A3 2.10085 0.00006 0.00000 -0.00270 -0.00263 2.09822 A4 1.62249 -0.00014 0.00000 -0.03071 -0.03096 1.59153 A5 2.09473 0.00236 0.00000 0.00123 0.00217 2.09690 A6 2.08855 -0.00254 0.00000 0.01098 0.01018 2.09874 A7 1.43603 0.00136 0.00000 -0.03195 -0.03200 1.40403 A8 1.74445 0.00133 0.00000 -0.01657 -0.01622 1.72823 A9 2.04674 -0.00008 0.00000 -0.01708 -0.01732 2.02942 A10 1.36475 -0.00011 0.00000 0.07850 0.07883 1.44358 A11 2.22094 0.00065 0.00000 -0.03148 -0.03143 2.18950 A12 1.63559 0.00050 0.00000 -0.00734 -0.00747 1.62812 A13 2.10365 0.00125 0.00000 -0.00839 -0.00881 2.09484 A14 2.08261 -0.00157 0.00000 0.00474 0.00436 2.08696 A15 1.46514 0.00094 0.00000 0.00239 0.00258 1.46772 A16 1.74902 0.00076 0.00000 0.00093 0.00103 1.75005 A17 2.03817 0.00005 0.00000 -0.01281 -0.01315 2.02502 A18 1.35831 -0.00003 0.00000 0.03906 0.03939 1.39770 A19 2.21612 0.00044 0.00000 -0.00097 -0.00111 2.21502 A20 2.05326 0.00231 0.00000 0.00551 0.00538 2.05863 A21 2.10346 -0.00066 0.00000 -0.00226 -0.00222 2.10124 A22 2.11013 -0.00142 0.00000 -0.00155 -0.00148 2.10865 A23 1.88194 -0.00173 0.00000 -0.00683 -0.00699 1.87494 A24 1.74809 0.00082 0.00000 -0.02024 -0.02045 1.72764 A25 2.33457 -0.00160 0.00000 -0.02705 -0.02758 2.30698 A26 1.87969 -0.00125 0.00000 0.00101 0.00061 1.88031 A27 2.20389 0.00126 0.00000 -0.00889 -0.00909 2.19480 A28 1.56390 0.00098 0.00000 -0.02057 -0.02059 1.54331 A29 1.23674 0.00072 0.00000 0.06905 0.06940 1.30614 A30 2.11176 -0.00004 0.00000 -0.00557 -0.00550 2.10627 A31 1.87758 -0.00161 0.00000 0.00475 0.00444 1.88202 A32 1.73279 0.00099 0.00000 0.03137 0.03140 1.76419 A33 2.33254 -0.00130 0.00000 -0.00422 -0.00513 2.32740 A34 1.85766 0.00078 0.00000 0.00064 0.00054 1.85820 A35 2.21094 0.00009 0.00000 -0.00948 -0.00974 2.20121 A36 1.56193 0.00030 0.00000 0.03813 0.03848 1.60041 A37 1.27009 0.00049 0.00000 0.00595 0.00649 1.27658 A38 2.11259 -0.00088 0.00000 -0.01314 -0.01391 2.09868 A39 1.92265 0.00047 0.00000 -0.00132 -0.00131 1.92135 A40 1.87287 -0.00029 0.00000 0.00146 0.00143 1.87430 A41 1.97955 0.00047 0.00000 0.00198 0.00186 1.98141 A42 1.85945 -0.00014 0.00000 -0.00340 -0.00338 1.85607 A43 1.92901 -0.00014 0.00000 -0.00948 -0.00946 1.91955 A44 1.89531 -0.00043 0.00000 0.01102 0.01106 1.90636 A45 1.97700 0.00112 0.00000 0.00591 0.00570 1.98269 A46 1.92795 -0.00039 0.00000 -0.00894 -0.00890 1.91906 A47 1.87065 -0.00035 0.00000 0.00619 0.00609 1.87674 A48 1.92982 0.00008 0.00000 -0.00970 -0.00965 1.92016 A49 1.89325 -0.00070 0.00000 0.01229 0.01224 1.90550 A50 1.86012 0.00017 0.00000 -0.00539 -0.00535 1.85478 A51 1.91436 -0.00506 0.00000 -0.00219 -0.00246 1.91190 A52 2.35832 -0.00020 0.00000 0.00072 0.00068 2.35899 A53 2.01020 0.00527 0.00000 0.00213 0.00209 2.01229 A54 1.89800 -0.00012 0.00000 0.00116 0.00067 1.89866 A55 2.32058 0.00557 0.00000 0.01051 0.01053 2.33111 A56 2.06450 -0.00546 0.00000 -0.01123 -0.01121 2.05329 A57 1.87064 0.00581 0.00000 0.00498 0.00444 1.87508 D1 -1.19034 -0.00127 0.00000 0.00605 0.00609 -1.18425 D2 -2.88425 -0.00114 0.00000 -0.04861 -0.04887 -2.93312 D3 0.61108 -0.00027 0.00000 -0.02956 -0.02968 0.58141 D4 -1.63580 -0.00117 0.00000 0.02449 0.02439 -1.61141 D5 1.78210 -0.00060 0.00000 -0.00244 -0.00236 1.77973 D6 0.08819 -0.00046 0.00000 -0.05710 -0.05732 0.03087 D7 -2.69967 0.00040 0.00000 -0.03805 -0.03812 -2.73779 D8 1.33664 -0.00050 0.00000 0.01600 0.01594 1.35257 D9 0.01392 -0.00035 0.00000 -0.01431 -0.01445 -0.00054 D10 2.96404 0.00081 0.00000 -0.00456 -0.00462 2.95942 D11 -2.95950 -0.00097 0.00000 -0.00582 -0.00600 -2.96550 D12 -0.00937 0.00020 0.00000 0.00393 0.00383 -0.00554 D13 1.04201 -0.00144 0.00000 0.03187 0.03233 1.07434 D14 3.00482 -0.00303 0.00000 0.02221 0.02240 3.02722 D15 -1.06658 0.00099 0.00000 0.03053 0.03090 -1.03567 D16 0.89623 -0.00061 0.00000 0.02087 0.02097 0.91720 D17 -0.59254 0.00098 0.00000 0.05744 0.05749 -0.53506 D18 -2.76832 0.00035 0.00000 0.07281 0.07288 -2.69544 D19 1.49501 0.00055 0.00000 0.08040 0.08048 1.57548 D20 1.13924 0.00094 0.00000 0.01407 0.01364 1.15288 D21 -1.03654 0.00030 0.00000 0.02944 0.02904 -1.00750 D22 -3.05640 0.00050 0.00000 0.03703 0.03663 -3.01976 D23 2.89324 0.00132 0.00000 0.07252 0.07234 2.96559 D24 0.71746 0.00068 0.00000 0.08789 0.08774 0.80520 D25 -1.30239 0.00088 0.00000 0.09549 0.09533 -1.20706 D26 1.21945 0.00115 0.00000 -0.00391 -0.00344 1.21601 D27 -0.95632 0.00051 0.00000 0.01146 0.01195 -0.94437 D28 -2.97618 0.00071 0.00000 0.01905 0.01955 -2.95663 D29 1.18220 0.00162 0.00000 0.02801 0.02805 1.21024 D30 -1.76716 0.00036 0.00000 0.01830 0.01825 -1.74890 D31 2.88345 0.00157 0.00000 0.08320 0.08328 2.96673 D32 -0.06591 0.00031 0.00000 0.07349 0.07349 0.00759 D33 -0.63118 0.00076 0.00000 0.03031 0.03042 -0.60076 D34 2.70265 -0.00051 0.00000 0.02061 0.02063 2.72328 D35 1.62653 0.00137 0.00000 0.03222 0.03219 1.65872 D36 -1.32282 0.00011 0.00000 0.02252 0.02240 -1.30042 D37 -1.03101 0.00087 0.00000 0.02657 0.02729 -1.00372 D38 -2.96206 0.00009 0.00000 0.01192 0.01238 -2.94968 D39 1.07541 -0.00050 0.00000 0.02981 0.03012 1.10553 D40 -0.85565 -0.00127 0.00000 0.01517 0.01522 -0.84043 D41 2.77026 0.00000 0.00000 -0.01252 -0.01264 2.75763 D42 -1.49539 -0.00009 0.00000 -0.01642 -0.01653 -1.51192 D43 0.59777 -0.00054 0.00000 -0.00046 -0.00055 0.59722 D44 1.02189 -0.00061 0.00000 -0.00576 -0.00566 1.01622 D45 3.03942 -0.00069 0.00000 -0.00966 -0.00956 3.02987 D46 -1.15061 -0.00114 0.00000 0.00630 0.00643 -1.14418 D47 -0.73064 -0.00051 0.00000 -0.06270 -0.06273 -0.79337 D48 1.28690 -0.00060 0.00000 -0.06661 -0.06662 1.22027 D49 -2.90313 -0.00105 0.00000 -0.05065 -0.05064 -2.95378 D50 0.92451 -0.00026 0.00000 -0.01975 -0.01970 0.90481 D51 2.94205 -0.00035 0.00000 -0.02365 -0.02359 2.91846 D52 -1.24798 -0.00080 0.00000 -0.00769 -0.00761 -1.25559 D53 -0.00397 -0.00053 0.00000 -0.03539 -0.03579 -0.03976 D54 -0.00267 -0.00028 0.00000 -0.05339 -0.05383 -0.05649 D55 1.84006 0.00026 0.00000 0.00192 0.00155 1.84162 D56 -1.77481 0.00003 0.00000 -0.04870 -0.04895 -1.82376 D57 -0.00556 -0.00107 0.00000 -0.05709 -0.05640 -0.06196 D58 -0.00426 -0.00082 0.00000 -0.07509 -0.07444 -0.07870 D59 1.83847 -0.00028 0.00000 -0.01978 -0.01906 1.81941 D60 -1.77640 -0.00051 0.00000 -0.07040 -0.06956 -1.84596 D61 -1.87641 -0.00017 0.00000 -0.00986 -0.00989 -1.88629 D62 -1.87511 0.00008 0.00000 -0.02786 -0.02792 -1.90303 D63 -0.03238 0.00063 0.00000 0.02745 0.02746 -0.00492 D64 2.63594 0.00040 0.00000 -0.02317 -0.02305 2.61289 D65 1.70538 0.00004 0.00000 0.02283 0.02263 1.72801 D66 1.70668 0.00029 0.00000 0.00483 0.00460 1.71127 D67 -2.73378 0.00084 0.00000 0.06014 0.05998 -2.67380 D68 -0.06546 0.00061 0.00000 0.00952 0.00947 -0.05599 D69 -1.88686 0.00039 0.00000 -0.03786 -0.03760 -1.92446 D70 1.27120 0.00081 0.00000 -0.07205 -0.07193 1.19926 D71 0.07768 -0.00158 0.00000 -0.05354 -0.05352 0.02416 D72 -3.04745 -0.00116 0.00000 -0.08773 -0.08785 -3.13530 D73 -2.30245 0.00014 0.00000 -0.01478 -0.01461 -2.31706 D74 0.85561 0.00057 0.00000 -0.04897 -0.04894 0.80666 D75 2.80693 -0.00136 0.00000 -0.08529 -0.08526 2.72167 D76 -0.31820 -0.00094 0.00000 -0.11948 -0.11960 -0.43779 D77 1.92394 -0.00057 0.00000 0.02418 0.02426 1.94820 D78 -1.18890 -0.00114 0.00000 -0.00692 -0.00685 -1.19575 D79 -0.02291 0.00057 0.00000 0.00688 0.00697 -0.01594 D80 -3.13575 0.00000 0.00000 -0.02423 -0.02414 3.12330 D81 2.34738 -0.00049 0.00000 0.01829 0.01835 2.36573 D82 -0.76546 -0.00106 0.00000 -0.01281 -0.01276 -0.77822 D83 -2.72370 0.00050 0.00000 0.05310 0.05284 -2.67086 D84 0.44664 -0.00007 0.00000 0.02200 0.02173 0.46837 D85 -0.00059 0.00017 0.00000 -0.03972 -0.03971 -0.04030 D86 2.17418 0.00055 0.00000 -0.05468 -0.05470 2.11948 D87 -2.07515 0.00039 0.00000 -0.05941 -0.05947 -2.13462 D88 -2.16964 -0.00070 0.00000 -0.03207 -0.03205 -2.20168 D89 0.00513 -0.00032 0.00000 -0.04703 -0.04703 -0.04190 D90 2.03899 -0.00048 0.00000 -0.05177 -0.05180 1.98718 D91 2.07975 -0.00020 0.00000 -0.02910 -0.02905 2.05070 D92 -2.02867 0.00018 0.00000 -0.04406 -0.04404 -2.07270 D93 0.00519 0.00003 0.00000 -0.04879 -0.04881 -0.04362 D94 0.07122 -0.00135 0.00000 -0.04016 -0.04026 0.03096 D95 -3.09279 -0.00097 0.00000 -0.01592 -0.01601 -3.10879 D96 -0.09049 0.00147 0.00000 0.05652 0.05674 -0.03374 D97 3.03742 0.00122 0.00000 0.08515 0.08504 3.12247 Item Value Threshold Converged? Maximum Force 0.018109 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.158197 0.001800 NO RMS Displacement 0.030141 0.001200 NO Predicted change in Energy=-2.329680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820760 -0.700499 1.281819 2 6 0 1.186955 -1.336251 0.098330 3 6 0 1.174233 1.375522 0.137693 4 6 0 0.812458 0.696649 1.306595 5 6 0 -0.640042 -0.618597 -0.906277 6 6 0 -0.596595 0.774589 -0.906288 7 1 0 1.023120 2.463901 0.063308 8 1 0 1.018708 -2.418196 -0.023444 9 6 0 2.216105 0.798863 -0.753581 10 1 0 2.108927 1.215004 -1.792405 11 1 0 3.216271 1.149851 -0.373199 12 6 0 2.202807 -0.722594 -0.798768 13 1 0 2.044986 -1.074955 -1.854918 14 1 0 3.212018 -1.110874 -0.484076 15 1 0 0.388278 -1.271435 2.116232 16 1 0 0.369652 1.235169 2.156450 17 6 0 -0.261962 1.186770 -2.298710 18 6 0 -0.342051 -1.081501 -2.289213 19 8 0 -0.090809 0.043062 -3.099799 20 1 0 -1.178834 1.437677 -0.260430 21 1 0 -1.227723 -1.239379 -0.224691 22 8 0 -0.112681 2.248983 -2.871036 23 8 0 -0.264506 -2.185022 -2.810085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392454 0.000000 3 C 2.396629 2.712088 0.000000 4 C 1.397393 2.394334 1.399314 0.000000 5 C 2.632189 2.205036 2.891016 2.955745 0.000000 6 C 2.995428 2.940400 2.141692 2.624567 1.393863 7 H 3.396932 3.803843 1.101334 2.171018 3.634281 8 H 2.166420 1.101699 3.800322 3.393199 2.601808 9 C 2.887548 2.518653 1.487415 2.494994 3.192191 10 H 3.844396 3.306631 2.150511 3.399017 3.421132 11 H 3.449835 3.243634 2.117041 2.967392 4.275831 12 C 2.497876 1.487721 2.517343 2.894801 2.846782 13 H 3.387930 2.149342 3.276209 3.827907 2.884018 14 H 3.000818 2.119167 3.274344 3.497360 3.906272 15 H 1.099660 2.171179 3.396869 2.169976 3.258712 16 H 2.171472 3.393530 2.177712 1.099243 3.719709 17 C 4.189781 3.769721 2.834491 3.793787 2.311096 18 C 3.774859 2.846597 3.771730 4.174271 1.488486 19 O 4.536785 3.709880 3.722517 4.545258 2.356053 20 H 3.308883 3.663379 2.387318 2.640063 2.221638 21 H 2.599278 2.438114 3.569092 3.202402 1.093298 22 O 5.178510 4.833228 3.386965 4.551727 3.515878 23 O 4.486122 3.359469 4.841161 5.139157 2.493832 6 7 8 9 10 6 C 0.000000 7 H 2.533252 0.000000 8 H 3.685443 4.882869 0.000000 9 C 2.816946 2.205192 3.509462 0.000000 10 H 2.880801 2.486441 4.185443 1.124195 0.000000 11 H 3.868197 2.593681 4.205064 1.126151 1.801278 12 C 3.176439 3.505508 2.208683 1.522186 2.179544 13 H 3.361348 4.152987 2.492356 2.180234 2.291704 14 H 4.270687 4.227283 2.594586 2.170616 2.887601 15 H 3.780452 4.309322 2.508130 3.982828 4.941705 16 H 3.244400 2.513572 4.303521 3.473908 4.314967 17 C 1.490205 2.976848 4.451149 2.945964 2.424511 18 C 2.328593 4.468548 2.961777 3.526768 3.395297 19 O 2.366948 4.136006 4.093015 3.376066 2.814527 20 H 1.093536 2.450825 4.444447 3.489540 3.633992 21 H 2.217874 4.343216 2.544909 4.036596 4.428877 22 O 2.503647 3.153825 5.583133 3.465502 2.677331 23 O 3.534689 5.614878 3.076748 4.391607 4.269547 11 12 13 14 15 11 H 0.000000 12 C 2.171236 0.000000 13 H 2.918417 1.124509 0.000000 14 H 2.263446 1.126188 1.800684 0.000000 15 H 4.478554 3.477207 4.307357 3.841991 0.000000 16 H 3.809153 3.990815 4.922854 4.533800 2.506996 17 C 3.975809 3.459853 3.261037 4.543193 5.094831 18 C 4.616459 2.970950 2.426231 3.986325 4.469609 19 O 4.426749 3.337911 2.713173 4.368322 5.400408 20 H 4.405963 4.048713 4.387337 5.081802 3.929841 21 H 5.047728 3.516414 3.659959 4.449168 2.844715 22 O 4.304556 4.299541 4.091037 5.295266 6.125125 23 O 5.401444 3.503103 2.734657 4.318603 5.052660 16 17 18 19 20 16 H 0.000000 17 C 4.499970 0.000000 18 C 5.063339 2.269705 0.000000 19 O 5.409371 1.406807 1.408834 0.000000 20 H 2.877521 2.249043 3.341022 3.345260 0.000000 21 H 3.787457 3.334734 2.252020 3.347159 2.677741 22 O 5.151319 1.215787 3.388695 2.217859 2.934308 23 O 6.063525 3.410351 1.222734 2.253544 4.523349 21 22 23 21 H 0.000000 22 O 4.518311 0.000000 23 O 2.916555 4.437022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298410 0.737321 -0.640132 2 6 0 1.372353 1.353994 0.197161 3 6 0 1.376623 -1.355435 0.077165 4 6 0 2.304006 -0.658537 -0.705379 5 6 0 -0.295304 0.695964 -1.086621 6 6 0 -0.291270 -0.697872 -1.094409 7 1 0 1.236582 -2.438193 -0.067611 8 1 0 1.203275 2.440564 0.129945 9 6 0 0.991681 -0.820092 1.410443 10 1 0 -0.004983 -1.237324 1.720914 11 1 0 1.742428 -1.204088 2.156862 12 6 0 0.959872 0.700654 1.468506 13 1 0 -0.065699 1.053132 1.765969 14 1 0 1.661514 1.054821 2.275081 15 1 0 2.890415 1.327185 -1.354865 16 1 0 2.895072 -1.176993 -1.473610 17 6 0 -1.431278 -1.128394 -0.236654 18 6 0 -1.432987 1.141310 -0.236366 19 8 0 -2.082334 0.004645 0.284359 20 1 0 0.055520 -1.336929 -1.911209 21 1 0 0.094468 1.340337 -1.879187 22 8 0 -1.903813 -2.197996 0.096212 23 8 0 -1.866508 2.238852 0.083856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215884 0.8796189 0.6752973 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 470.6417085474 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=899367. SCF Done: E(RAM1) = -0.496396444516E-01 A.U. after 15 cycles Convg = 0.5224D-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 6 0.000216376 -0.000896228 -0.001128433 2 6 -0.000065003 0.000626232 0.002985573 3 6 0.000578450 -0.001272521 0.008446696 4 6 0.001541465 0.003314806 -0.004893378 5 6 -0.004142364 -0.016006149 0.001948216 6 6 -0.002691553 0.012262906 -0.002411518 7 1 0.000121915 0.000789913 -0.000356566 8 1 0.000002084 -0.000138463 -0.000861721 9 6 0.000783377 -0.000529604 -0.001277296 10 1 0.000274413 -0.000124501 -0.000083333 11 1 0.000025706 -0.000106790 -0.000008702 12 6 0.000048837 -0.000259923 -0.000635528 13 1 0.000208354 0.000103806 -0.000046253 14 1 -0.000134619 0.000008459 0.000130671 15 1 0.000224302 -0.000119765 0.000065752 16 1 0.000543420 0.000144086 0.000016182 17 6 0.000487544 -0.001298669 0.002468122 18 6 0.002373071 -0.006484406 0.002041521 19 8 -0.001286550 -0.007481614 -0.000757539 20 1 -0.000316165 0.000544324 -0.000235879 21 1 0.000462613 -0.000873472 -0.000740354 22 8 0.000947228 0.011119737 -0.003641098 23 8 -0.000202901 0.006677834 -0.001025134 ------------------------------------------------------------------- Cartesian Forces: Max 0.016006149 RMS 0.003553483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013433398 RMS 0.001765399 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 24 25 27 28 29 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 --- -0.04825 -0.00349 0.00098 0.00239 0.00654 Eigenvalues --- 0.00734 0.00898 0.00967 0.01183 0.01262 Eigenvalues --- 0.01555 0.01728 0.01806 0.01941 0.02135 Eigenvalues --- 0.02305 0.02477 0.02723 0.03233 0.03363 Eigenvalues --- 0.03512 0.03748 0.04734 0.04825 0.05603 Eigenvalues --- 0.05908 0.06312 0.06438 0.06691 0.07251 Eigenvalues --- 0.07515 0.07998 0.09569 0.09882 0.10008 Eigenvalues --- 0.10261 0.11003 0.11252 0.15345 0.18305 Eigenvalues --- 0.22943 0.25217 0.25552 0.25904 0.27414 Eigenvalues --- 0.28118 0.29214 0.30727 0.32253 0.32359 Eigenvalues --- 0.32520 0.33130 0.33619 0.34492 0.36208 Eigenvalues --- 0.36649 0.38232 0.38263 0.44220 0.52500 Eigenvalues --- 0.70015 0.87776 1.16464 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.43666 -0.41827 -0.22789 -0.21968 -0.18369 D64 R12 D67 D56 D83 1 -0.16855 -0.15086 0.14847 -0.14443 0.14318 RFO step: Lambda0=2.385149879D-05 Lambda=-3.57739184D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.05852926 RMS(Int)= 0.00203712 Iteration 2 RMS(Cart)= 0.00205226 RMS(Int)= 0.00057912 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00057910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63136 -0.00055 0.00000 -0.00678 -0.00668 2.62468 R2 2.64069 0.00303 0.00000 0.00026 0.00036 2.64105 R3 2.07806 0.00002 0.00000 0.00000 0.00000 2.07806 R4 4.16691 0.00045 0.00000 0.06203 0.06095 4.22787 R5 2.08191 0.00080 0.00000 0.00214 0.00304 2.08495 R6 2.81138 0.00069 0.00000 0.00348 0.00358 2.81496 R7 4.60737 0.00046 0.00000 -0.05182 -0.05209 4.55527 R8 2.64432 -0.00437 0.00000 0.00376 0.00375 2.64807 R9 4.04721 0.00139 0.00000 -0.10974 -0.11034 3.93687 R10 2.08122 0.00093 0.00000 0.00100 0.00168 2.08290 R11 2.81081 0.00198 0.00000 0.00954 0.00987 2.82068 R12 4.51138 0.00140 0.00000 -0.09356 -0.09336 4.41802 R13 2.07727 -0.00014 0.00000 -0.00079 -0.00079 2.07648 R14 2.63402 0.01343 0.00000 0.03835 0.03768 2.67170 R15 4.91670 -0.00049 0.00000 0.00985 0.00986 4.92656 R16 2.81283 -0.00028 0.00000 -0.01007 -0.01009 2.80274 R17 2.06603 -0.00088 0.00000 -0.00547 -0.00462 2.06142 R18 4.78715 0.00038 0.00000 -0.15331 -0.15333 4.63382 R19 2.81608 0.00201 0.00000 0.01017 0.01016 2.82624 R20 2.06648 -0.00043 0.00000 -0.00152 -0.00119 2.06530 R21 2.12442 0.00000 0.00000 -0.00115 -0.00115 2.12327 R22 2.12812 -0.00001 0.00000 -0.00048 -0.00048 2.12764 R23 2.87652 0.00056 0.00000 0.00334 0.00386 2.88038 R24 2.12501 -0.00002 0.00000 -0.00079 -0.00079 2.12422 R25 2.12819 -0.00009 0.00000 0.00006 0.00006 2.12825 R26 2.65848 0.00640 0.00000 0.00484 0.00488 2.66336 R27 2.29750 0.01155 0.00000 0.01389 0.01389 2.31139 R28 2.66231 0.00048 0.00000 0.00622 0.00626 2.66858 R29 2.31063 -0.00560 0.00000 -0.00759 -0.00759 2.30304 A1 2.06363 0.00034 0.00000 0.00407 0.00397 2.06759 A2 2.10750 -0.00028 0.00000 0.00135 0.00102 2.10852 A3 2.09822 0.00005 0.00000 0.00115 0.00076 2.09898 A4 1.59153 0.00019 0.00000 0.01660 0.01590 1.60743 A5 2.09690 0.00144 0.00000 0.00038 -0.00006 2.09683 A6 2.09874 -0.00163 0.00000 -0.00210 -0.00214 2.09660 A7 1.40403 0.00104 0.00000 0.03973 0.04022 1.44425 A8 1.72823 0.00081 0.00000 -0.04491 -0.04471 1.68353 A9 2.02942 0.00011 0.00000 0.02120 0.02015 2.04956 A10 1.44358 -0.00073 0.00000 -0.05033 -0.05006 1.39352 A11 2.18950 0.00053 0.00000 -0.04486 -0.04607 2.14343 A12 1.62812 0.00055 0.00000 0.03393 0.03386 1.66198 A13 2.09484 0.00102 0.00000 -0.00259 -0.00308 2.09176 A14 2.08696 -0.00117 0.00000 -0.01328 -0.01365 2.07332 A15 1.46772 0.00086 0.00000 0.00382 0.00368 1.47140 A16 1.75005 0.00028 0.00000 0.02390 0.02397 1.77402 A17 2.02502 0.00014 0.00000 0.00460 0.00513 2.03015 A18 1.39770 -0.00044 0.00000 -0.01692 -0.01673 1.38097 A19 2.21502 0.00006 0.00000 0.03982 0.03943 2.25445 A20 2.05863 0.00138 0.00000 -0.00126 -0.00128 2.05736 A21 2.10124 -0.00043 0.00000 0.00049 0.00040 2.10164 A22 2.10865 -0.00084 0.00000 -0.00103 -0.00104 2.10761 A23 1.87494 -0.00108 0.00000 0.00831 0.00689 1.88184 A24 1.72764 0.00064 0.00000 0.03428 0.03461 1.76225 A25 2.30698 -0.00082 0.00000 0.01132 0.00826 2.31525 A26 1.88031 -0.00127 0.00000 -0.00975 -0.01014 1.87017 A27 2.19480 0.00102 0.00000 0.00405 0.00483 2.19963 A28 1.54331 0.00083 0.00000 0.05825 0.05914 1.60245 A29 1.30614 -0.00009 0.00000 -0.07543 -0.07529 1.23085 A30 2.10627 0.00040 0.00000 0.01647 0.01595 2.12222 A31 1.88202 -0.00129 0.00000 -0.01168 -0.01310 1.86891 A32 1.76419 0.00044 0.00000 -0.00995 -0.00902 1.75518 A33 2.32740 -0.00106 0.00000 0.00674 0.00498 2.33238 A34 1.85820 0.00061 0.00000 0.00695 0.00697 1.86517 A35 2.20121 0.00018 0.00000 0.00564 0.00653 2.20773 A36 1.60041 0.00001 0.00000 -0.03854 -0.03807 1.56234 A37 1.27658 0.00018 0.00000 0.01049 0.01076 1.28734 A38 2.09868 -0.00047 0.00000 -0.00343 -0.00435 2.09433 A39 1.92135 0.00019 0.00000 0.00237 0.00229 1.92363 A40 1.87430 -0.00024 0.00000 -0.00576 -0.00568 1.86862 A41 1.98141 0.00046 0.00000 -0.00039 -0.00039 1.98102 A42 1.85607 0.00003 0.00000 0.00750 0.00751 1.86359 A43 1.91955 -0.00002 0.00000 0.00021 -0.00001 1.91954 A44 1.90636 -0.00046 0.00000 -0.00359 -0.00338 1.90299 A45 1.98269 0.00074 0.00000 -0.00089 -0.00104 1.98165 A46 1.91906 -0.00014 0.00000 -0.00280 -0.00264 1.91642 A47 1.87674 -0.00025 0.00000 0.00432 0.00425 1.88099 A48 1.92016 0.00010 0.00000 0.00593 0.00558 1.92574 A49 1.90550 -0.00063 0.00000 -0.00762 -0.00716 1.89833 A50 1.85478 0.00012 0.00000 0.00105 0.00103 1.85581 A51 1.91190 -0.00364 0.00000 -0.01397 -0.01446 1.89744 A52 2.35899 -0.00062 0.00000 -0.02821 -0.02802 2.33098 A53 2.01229 0.00426 0.00000 0.04222 0.04238 2.05467 A54 1.89866 0.00013 0.00000 0.00523 0.00448 1.90315 A55 2.33111 0.00424 0.00000 0.04806 0.04791 2.37902 A56 2.05329 -0.00437 0.00000 -0.05399 -0.05407 1.99922 A57 1.87508 0.00420 0.00000 0.01378 0.01317 1.88825 D1 -1.18425 -0.00110 0.00000 0.03334 0.03368 -1.15057 D2 -2.93312 -0.00050 0.00000 0.05517 0.05534 -2.87777 D3 0.58141 -0.00027 0.00000 -0.00936 -0.00918 0.57222 D4 -1.61141 -0.00117 0.00000 0.02015 0.02124 -1.59017 D5 1.77973 -0.00042 0.00000 0.07528 0.07529 1.85502 D6 0.03087 0.00018 0.00000 0.09711 0.09695 0.12782 D7 -2.73779 0.00041 0.00000 0.03258 0.03243 -2.70537 D8 1.35257 -0.00048 0.00000 0.06209 0.06284 1.41542 D9 -0.00054 -0.00003 0.00000 0.02992 0.02998 0.02944 D10 2.95942 0.00057 0.00000 0.01878 0.01847 2.97788 D11 -2.96550 -0.00068 0.00000 -0.01181 -0.01142 -2.97692 D12 -0.00554 -0.00007 0.00000 -0.02295 -0.02293 -0.02848 D13 1.07434 -0.00091 0.00000 -0.07791 -0.07767 0.99667 D14 3.02722 -0.00235 0.00000 -0.07229 -0.07226 2.95495 D15 -1.03567 0.00062 0.00000 -0.07370 -0.07317 -1.10884 D16 0.91720 -0.00082 0.00000 -0.06807 -0.06776 0.84944 D17 -0.53506 0.00048 0.00000 -0.00369 -0.00373 -0.53879 D18 -2.69544 -0.00009 0.00000 -0.00867 -0.00827 -2.70371 D19 1.57548 -0.00003 0.00000 -0.01084 -0.01045 1.56503 D20 1.15288 0.00081 0.00000 -0.01180 -0.01235 1.14053 D21 -1.00750 0.00024 0.00000 -0.01678 -0.01689 -1.02439 D22 -3.01976 0.00031 0.00000 -0.01894 -0.01907 -3.03883 D23 2.96559 0.00041 0.00000 -0.06175 -0.06254 2.90305 D24 0.80520 -0.00016 0.00000 -0.06673 -0.06707 0.73813 D25 -1.20706 -0.00010 0.00000 -0.06889 -0.06925 -1.27631 D26 1.21601 0.00099 0.00000 0.01875 0.01785 1.23386 D27 -0.94437 0.00042 0.00000 0.01377 0.01331 -0.93106 D28 -2.95663 0.00048 0.00000 0.01161 0.01113 -2.94550 D29 1.21024 0.00078 0.00000 0.01124 0.01087 1.22111 D30 -1.74890 0.00013 0.00000 0.02226 0.02226 -1.72664 D31 2.96673 0.00036 0.00000 -0.00556 -0.00614 2.96059 D32 0.00759 -0.00030 0.00000 0.00547 0.00526 0.01284 D33 -0.60076 0.00036 0.00000 -0.03432 -0.03429 -0.63506 D34 2.72328 -0.00029 0.00000 -0.02329 -0.02290 2.70038 D35 1.65872 0.00060 0.00000 0.01140 0.01055 1.66927 D36 -1.30042 -0.00005 0.00000 0.02243 0.02195 -1.27848 D37 -1.00372 0.00068 0.00000 -0.05842 -0.05840 -1.06213 D38 -2.94968 0.00026 0.00000 -0.05794 -0.05802 -3.00770 D39 1.10553 -0.00035 0.00000 -0.05961 -0.05859 1.04694 D40 -0.84043 -0.00077 0.00000 -0.05913 -0.05821 -0.89863 D41 2.75763 0.00008 0.00000 0.02053 0.02022 2.77785 D42 -1.51192 0.00009 0.00000 0.02747 0.02716 -1.48476 D43 0.59722 -0.00038 0.00000 0.01872 0.01877 0.61599 D44 1.01622 -0.00040 0.00000 -0.03040 -0.03031 0.98591 D45 3.02987 -0.00040 0.00000 -0.02346 -0.02338 3.00649 D46 -1.14418 -0.00086 0.00000 -0.03222 -0.03177 -1.17595 D47 -0.79337 0.00031 0.00000 -0.00860 -0.00870 -0.80208 D48 1.22027 0.00032 0.00000 -0.00166 -0.00177 1.21851 D49 -2.95378 -0.00014 0.00000 -0.01041 -0.01016 -2.96393 D50 0.90481 -0.00014 0.00000 -0.00478 -0.00424 0.90057 D51 2.91846 -0.00014 0.00000 0.00216 0.00269 2.92115 D52 -1.25559 -0.00060 0.00000 -0.00659 -0.00569 -1.26128 D53 -0.03976 -0.00031 0.00000 0.07837 0.07753 0.03778 D54 -0.05649 -0.00009 0.00000 0.11177 0.11170 0.05521 D55 1.84162 -0.00008 0.00000 0.06531 0.06492 1.90654 D56 -1.82376 0.00040 0.00000 0.08180 0.08154 -1.74221 D57 -0.06196 -0.00059 0.00000 0.12190 0.12188 0.05992 D58 -0.07870 -0.00038 0.00000 0.15530 0.15605 0.07735 D59 1.81941 -0.00037 0.00000 0.10884 0.10927 1.92868 D60 -1.84596 0.00012 0.00000 0.12534 0.12589 -1.72007 D61 -1.88629 -0.00005 0.00000 0.04021 0.03976 -1.84654 D62 -1.90303 0.00017 0.00000 0.07361 0.07392 -1.82910 D63 -0.00492 0.00018 0.00000 0.02715 0.02714 0.02223 D64 2.61289 0.00066 0.00000 0.04365 0.04376 2.65666 D65 1.72801 -0.00039 0.00000 0.01291 0.01239 1.74040 D66 1.71127 -0.00017 0.00000 0.04632 0.04656 1.75784 D67 -2.67380 -0.00016 0.00000 -0.00014 -0.00022 -2.67402 D68 -0.05599 0.00032 0.00000 0.01635 0.01640 -0.03959 D69 -1.92446 0.00058 0.00000 -0.07729 -0.07603 -2.00049 D70 1.19926 0.00100 0.00000 -0.12948 -0.12906 1.07021 D71 0.02416 -0.00071 0.00000 -0.05717 -0.05747 -0.03331 D72 -3.13530 -0.00030 0.00000 -0.10936 -0.11050 3.03738 D73 -2.31706 0.00017 0.00000 -0.09120 -0.08975 -2.40681 D74 0.80666 0.00059 0.00000 -0.14339 -0.14278 0.66388 D75 2.72167 -0.00016 0.00000 -0.03504 -0.03473 2.68693 D76 -0.43779 0.00026 0.00000 -0.08723 -0.08776 -0.52556 D77 1.94820 -0.00057 0.00000 -0.00308 -0.00391 1.94429 D78 -1.19575 -0.00056 0.00000 0.01539 0.01465 -1.18111 D79 -0.01594 0.00047 0.00000 0.01138 0.01176 -0.00418 D80 3.12330 0.00047 0.00000 0.02985 0.03031 -3.12958 D81 2.36573 -0.00048 0.00000 0.00352 0.00260 2.36833 D82 -0.77822 -0.00048 0.00000 0.02199 0.02115 -0.75707 D83 -2.67086 -0.00019 0.00000 -0.00697 -0.00719 -2.67805 D84 0.46837 -0.00019 0.00000 0.01150 0.01136 0.47973 D85 -0.04030 0.00015 0.00000 -0.00225 -0.00241 -0.04271 D86 2.11948 0.00059 0.00000 -0.00201 -0.00234 2.11714 D87 -2.13462 0.00044 0.00000 -0.00179 -0.00210 -2.13672 D88 -2.20168 -0.00042 0.00000 -0.00523 -0.00511 -2.20679 D89 -0.04190 0.00002 0.00000 -0.00500 -0.00504 -0.04695 D90 1.98718 -0.00014 0.00000 -0.00477 -0.00480 1.98238 D91 2.05070 -0.00018 0.00000 -0.01233 -0.01221 2.03849 D92 -2.07270 0.00026 0.00000 -0.01210 -0.01215 -2.08485 D93 -0.04362 0.00010 0.00000 -0.01188 -0.01190 -0.05552 D94 0.03096 -0.00084 0.00000 -0.04687 -0.04764 -0.01668 D95 -3.10879 -0.00084 0.00000 -0.06119 -0.06274 3.11165 D96 -0.03374 0.00087 0.00000 0.06286 0.06442 0.03067 D97 3.12247 0.00044 0.00000 0.10447 0.10362 -3.05710 Item Value Threshold Converged? Maximum Force 0.013433 0.000450 NO RMS Force 0.001765 0.000300 NO Maximum Displacement 0.334147 0.001800 NO RMS Displacement 0.058479 0.001200 NO Predicted change in Energy=-1.628345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829450 -0.685243 1.315630 2 6 0 1.189385 -1.362977 0.157951 3 6 0 1.139921 1.350763 0.088174 4 6 0 0.819381 0.712131 1.293597 5 6 0 -0.621656 -0.630294 -0.932361 6 6 0 -0.605530 0.782983 -0.897309 7 1 0 0.977911 2.435855 -0.017770 8 1 0 0.973034 -2.440110 0.056627 9 6 0 2.189120 0.749727 -0.786986 10 1 0 2.075934 1.122467 -1.840882 11 1 0 3.183749 1.123895 -0.415022 12 6 0 2.193927 -0.774416 -0.771266 13 1 0 2.034326 -1.176311 -1.808852 14 1 0 3.212085 -1.130200 -0.447012 15 1 0 0.437177 -1.228598 2.187490 16 1 0 0.395665 1.278711 2.134350 17 6 0 -0.300248 1.248022 -2.285584 18 6 0 -0.298548 -1.037101 -2.321543 19 8 0 -0.135787 0.120045 -3.114441 20 1 0 -1.176486 1.422931 -0.219870 21 1 0 -1.182966 -1.282402 -0.261800 22 8 0 -0.162087 2.352206 -2.793275 23 8 0 -0.087683 -2.085346 -2.906338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388920 0.000000 3 C 2.397574 2.715087 0.000000 4 C 1.397584 2.394299 1.401300 0.000000 5 C 2.676227 2.237292 2.840639 2.972134 0.000000 6 C 3.018602 2.990057 2.083302 2.614471 1.413804 7 H 3.397241 3.808769 1.102224 2.171644 3.577200 8 H 2.164547 1.103309 3.794675 3.389739 2.607023 9 C 2.885972 2.521089 1.492638 2.491270 3.134654 10 H 3.845140 3.310397 2.156269 3.401802 3.342840 11 H 3.436693 3.238876 2.117052 2.946042 4.222076 12 C 2.494972 1.489615 2.523083 2.891861 2.823868 13 H 3.384562 2.148740 3.284017 3.829817 2.849670 14 H 2.996972 2.124025 3.276502 3.485533 3.896543 15 H 1.099660 2.168618 3.399129 2.170612 3.348517 16 H 2.171541 3.393326 2.178519 1.098824 3.752860 17 C 4.240574 3.873910 2.778375 3.788308 2.337218 18 C 3.824292 2.909988 3.684809 4.168790 1.483144 19 O 4.604965 3.829358 3.660443 4.549034 2.358082 20 H 3.290279 3.674422 2.337914 2.603709 2.243036 21 H 2.625777 2.410547 3.528717 3.225960 1.090855 22 O 5.205030 4.933436 3.316755 4.511723 3.545350 23 O 4.541634 3.397438 4.720271 5.127192 2.509759 6 7 8 9 10 6 C 0.000000 7 H 2.452113 0.000000 8 H 3.713514 4.876535 0.000000 9 C 2.797024 2.213989 3.516476 0.000000 10 H 2.862836 2.500876 4.184362 1.123585 0.000000 11 H 3.835030 2.597069 4.220408 1.125898 1.805639 12 C 3.205984 3.514582 2.224977 1.524231 2.180863 13 H 3.411537 4.167941 2.490691 2.185816 2.299377 14 H 4.293859 4.229956 2.642511 2.167063 2.882398 15 H 3.827491 4.310891 2.509079 3.978766 4.943765 16 H 3.230959 2.511895 4.298828 3.468503 4.318586 17 C 1.495581 2.861401 4.550771 2.948059 2.420696 18 C 2.331391 4.358685 3.039909 3.425801 3.245448 19 O 2.361317 4.024012 4.223689 3.349439 2.741991 20 H 1.092908 2.389202 4.429444 3.478812 3.646395 21 H 2.236766 4.307479 2.467797 3.971944 4.347106 22 O 2.500757 3.001670 5.690056 3.481568 2.725445 23 O 3.540011 5.469970 3.167040 4.208696 4.013290 11 12 13 14 15 11 H 0.000000 12 C 2.170310 0.000000 13 H 2.924873 1.124089 0.000000 14 H 2.254500 1.126219 1.801069 0.000000 15 H 4.455441 3.470834 4.303994 3.827584 0.000000 16 H 3.781095 3.986437 4.925565 4.516471 2.508216 17 C 3.956342 3.550256 3.399250 4.623069 5.165833 18 C 4.520080 2.946997 2.392600 3.980839 4.572673 19 O 4.394758 3.423170 2.845082 4.459432 5.500691 20 H 4.374832 4.061041 4.426086 5.082286 3.928091 21 H 4.988181 3.452682 3.571498 4.401585 2.937139 22 O 4.284794 4.406255 4.271270 5.386756 6.163546 23 O 5.216144 3.388630 2.556119 4.224814 5.191972 16 17 18 19 20 16 H 0.000000 17 C 4.474489 0.000000 18 C 5.069507 2.285406 0.000000 19 O 5.401366 1.409392 1.412149 0.000000 20 H 2.834574 2.250680 3.352546 3.340526 0.000000 21 H 3.846156 3.358264 2.254974 3.346790 2.705666 22 O 5.073950 1.223136 3.424697 2.255301 2.918043 23 O 6.079395 3.397332 1.218716 2.215710 4.550892 21 22 23 21 H 0.000000 22 O 4.545430 0.000000 23 O 2.972868 4.439615 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.389592 0.508913 -0.672583 2 6 0 1.531369 1.297328 0.083031 3 6 0 1.213772 -1.397259 0.183170 4 6 0 2.244846 -0.879849 -0.612325 5 6 0 -0.244353 0.662515 -1.120837 6 6 0 -0.327914 -0.747428 -1.058229 7 1 0 0.959226 -2.468009 0.123181 8 1 0 1.446226 2.377906 -0.122865 9 6 0 0.879543 -0.708344 1.464441 10 1 0 -0.161276 -0.978311 1.790411 11 1 0 1.580267 -1.110735 2.248477 12 6 0 1.027378 0.807171 1.396306 13 1 0 0.050011 1.306359 1.639495 14 1 0 1.756764 1.136056 2.188896 15 1 0 3.079020 0.963255 -1.398885 16 1 0 2.797598 -1.527427 -1.306962 17 6 0 -1.517275 -1.074504 -0.212532 18 6 0 -1.352249 1.203393 -0.296377 19 8 0 -2.113076 0.129151 0.214809 20 1 0 0.010982 -1.453147 -1.820829 21 1 0 0.203587 1.243520 -1.928146 22 8 0 -2.022382 -2.123702 0.161786 23 8 0 -1.713374 2.304415 0.081259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2265811 0.8787194 0.6720425 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 470.5590324266 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=899367. SCF Done: E(RAM1) = -0.486647654490E-01 A.U. after 16 cycles Convg = 0.3413D-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 6 0.001295436 0.004440194 0.004434848 2 6 -0.003430146 0.001964877 -0.007254581 3 6 0.001485040 -0.000606338 0.001860321 4 6 -0.000866649 -0.002460134 -0.002110328 5 6 -0.000287713 0.000248492 0.001632637 6 6 0.002583300 -0.003305593 -0.000501726 7 1 0.002401739 0.001318652 0.000099993 8 1 0.002855179 0.000967501 -0.000554821 9 6 -0.000453085 -0.000511873 0.000926654 10 1 0.000346910 -0.000061028 0.000151654 11 1 0.000127187 -0.000009313 -0.000647860 12 6 -0.000130998 -0.000767723 0.001421045 13 1 0.000891574 0.000341055 -0.000169747 14 1 -0.000383223 -0.000536233 0.000181428 15 1 -0.001052097 0.000036359 -0.000296640 16 1 0.000630155 0.000265703 0.000416212 17 6 0.000245828 0.000469049 0.000623154 18 6 0.003022447 0.005117386 0.002182114 19 8 0.000005826 0.009285668 0.000393327 20 1 -0.004211817 -0.000921556 -0.001044045 21 1 -0.001421863 -0.000260021 -0.001248479 22 8 -0.001068451 -0.008320618 0.000109881 23 8 -0.002584580 -0.006694504 -0.000605042 ------------------------------------------------------------------- Cartesian Forces: Max 0.009285668 RMS 0.002538599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007677721 RMS 0.001255907 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 24 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 --- -0.04812 -0.00017 0.00107 0.00475 0.00584 Eigenvalues --- 0.00836 0.00902 0.01026 0.01179 0.01307 Eigenvalues --- 0.01561 0.01729 0.01805 0.01959 0.02157 Eigenvalues --- 0.02316 0.02476 0.02723 0.03232 0.03363 Eigenvalues --- 0.03509 0.03746 0.04643 0.04860 0.05583 Eigenvalues --- 0.05885 0.06310 0.06439 0.06690 0.07285 Eigenvalues --- 0.07547 0.08016 0.09751 0.09873 0.10136 Eigenvalues --- 0.10269 0.11004 0.11261 0.15375 0.18288 Eigenvalues --- 0.22951 0.25194 0.25659 0.25892 0.27457 Eigenvalues --- 0.28139 0.29301 0.30729 0.32253 0.32358 Eigenvalues --- 0.32520 0.33100 0.33650 0.34410 0.36212 Eigenvalues --- 0.36649 0.38231 0.38281 0.44226 0.52813 Eigenvalues --- 0.70166 0.88138 1.16585 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 -0.43078 -0.42891 -0.23419 -0.22390 -0.18835 D64 R12 D67 D83 D56 1 -0.16535 -0.16288 0.14707 0.14043 -0.13687 RFO step: Lambda0=4.184310607D-05 Lambda=-2.87745061D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.04467651 RMS(Int)= 0.00152670 Iteration 2 RMS(Cart)= 0.00164582 RMS(Int)= 0.00063880 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00063879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62468 0.00357 0.00000 0.00921 0.00939 2.63407 R2 2.64105 -0.00325 0.00000 -0.00430 -0.00381 2.63724 R3 2.07806 0.00012 0.00000 -0.00036 -0.00036 2.07770 R4 4.22787 -0.00099 0.00000 -0.06155 -0.06284 4.16503 R5 2.08495 -0.00062 0.00000 0.00024 0.00103 2.08598 R6 2.81496 -0.00166 0.00000 -0.00486 -0.00471 2.81026 R7 4.55527 0.00021 0.00000 -0.02026 -0.01964 4.53563 R8 2.64807 -0.00146 0.00000 -0.00835 -0.00807 2.64000 R9 3.93687 0.00075 0.00000 0.09113 0.08961 4.02648 R10 2.08290 0.00017 0.00000 0.00052 0.00133 2.08424 R11 2.82068 -0.00020 0.00000 0.00063 0.00060 2.82127 R12 4.41802 0.00141 0.00000 0.14064 0.14093 4.55895 R13 2.07648 0.00021 0.00000 0.00088 0.00088 2.07736 R14 2.67170 -0.00316 0.00000 -0.00595 -0.00651 2.66519 R15 4.92656 -0.00072 0.00000 -0.04439 -0.04459 4.88197 R16 2.80274 -0.00128 0.00000 0.00144 0.00133 2.80406 R17 2.06142 -0.00036 0.00000 0.00319 0.00375 2.06517 R18 4.63382 0.00167 0.00000 0.12640 0.12678 4.76060 R19 2.82624 -0.00194 0.00000 -0.01591 -0.01577 2.81047 R20 2.06530 0.00056 0.00000 0.00182 0.00200 2.06730 R21 2.12327 -0.00020 0.00000 0.00028 0.00028 2.12354 R22 2.12764 -0.00010 0.00000 0.00031 0.00031 2.12795 R23 2.88038 -0.00102 0.00000 -0.00239 -0.00224 2.87814 R24 2.12422 -0.00009 0.00000 0.00016 0.00016 2.12438 R25 2.12825 -0.00012 0.00000 0.00000 0.00000 2.12825 R26 2.66336 -0.00582 0.00000 -0.00319 -0.00314 2.66023 R27 2.31139 -0.00768 0.00000 -0.00569 -0.00569 2.30570 R28 2.66858 0.00235 0.00000 -0.00200 -0.00211 2.66647 R29 2.30304 0.00560 0.00000 0.00609 0.00609 2.30913 A1 2.06759 -0.00066 0.00000 -0.00408 -0.00412 2.06348 A2 2.10852 0.00030 0.00000 -0.00157 -0.00156 2.10696 A3 2.09898 0.00032 0.00000 0.00480 0.00477 2.10375 A4 1.60743 -0.00028 0.00000 0.02272 0.02183 1.62925 A5 2.09683 0.00086 0.00000 0.00292 0.00258 2.09941 A6 2.09660 -0.00007 0.00000 0.00357 0.00303 2.09962 A7 1.44425 -0.00004 0.00000 0.05475 0.05472 1.49897 A8 1.68353 0.00119 0.00000 0.01370 0.01415 1.69768 A9 2.04956 -0.00113 0.00000 -0.01927 -0.01938 2.03019 A10 1.39352 0.00047 0.00000 -0.02337 -0.02269 1.37083 A11 2.14343 0.00106 0.00000 0.00878 0.00684 2.15028 A12 1.66198 -0.00038 0.00000 -0.04503 -0.04599 1.61599 A13 2.09176 0.00017 0.00000 0.01158 0.01288 2.10464 A14 2.07332 0.00056 0.00000 0.01589 0.01530 2.08862 A15 1.47140 -0.00062 0.00000 -0.06847 -0.06851 1.40289 A16 1.77402 0.00017 0.00000 -0.00415 -0.00360 1.77042 A17 2.03015 -0.00085 0.00000 -0.01634 -0.01725 2.01290 A18 1.38097 0.00082 0.00000 0.06599 0.06654 1.44751 A19 2.25445 0.00016 0.00000 -0.01359 -0.01466 2.23978 A20 2.05736 0.00030 0.00000 -0.00085 -0.00086 2.05650 A21 2.10164 -0.00007 0.00000 0.00157 0.00147 2.10311 A22 2.10761 -0.00017 0.00000 0.00066 0.00067 2.10828 A23 1.88184 -0.00031 0.00000 -0.00617 -0.00776 1.87408 A24 1.76225 0.00012 0.00000 0.03008 0.03043 1.79268 A25 2.31525 -0.00038 0.00000 -0.00360 -0.00607 2.30917 A26 1.87017 0.00029 0.00000 -0.00416 -0.00377 1.86639 A27 2.19963 0.00020 0.00000 0.00843 0.00843 2.20806 A28 1.60245 -0.00028 0.00000 0.04782 0.04855 1.65100 A29 1.23085 0.00080 0.00000 -0.01213 -0.01109 1.21975 A30 2.12222 -0.00076 0.00000 -0.02365 -0.02468 2.09754 A31 1.86891 0.00038 0.00000 0.00128 -0.00004 1.86887 A32 1.75518 0.00058 0.00000 -0.04206 -0.04182 1.71335 A33 2.33238 0.00020 0.00000 -0.01500 -0.01827 2.31410 A34 1.86517 -0.00068 0.00000 0.00256 0.00216 1.86733 A35 2.20773 -0.00016 0.00000 -0.00879 -0.00844 2.19930 A36 1.56234 0.00041 0.00000 -0.06302 -0.06252 1.49982 A37 1.28734 0.00066 0.00000 0.07063 0.07123 1.35857 A38 2.09433 0.00026 0.00000 0.00770 0.00788 2.10221 A39 1.92363 0.00059 0.00000 0.00228 0.00231 1.92594 A40 1.86862 -0.00013 0.00000 -0.00061 -0.00044 1.86819 A41 1.98102 -0.00012 0.00000 0.00318 0.00285 1.98387 A42 1.86359 -0.00025 0.00000 -0.00512 -0.00517 1.85841 A43 1.91954 -0.00042 0.00000 -0.00250 -0.00264 1.91690 A44 1.90299 0.00033 0.00000 0.00231 0.00265 1.90564 A45 1.98165 -0.00039 0.00000 -0.00650 -0.00664 1.97501 A46 1.91642 0.00048 0.00000 0.00869 0.00883 1.92525 A47 1.88099 -0.00011 0.00000 -0.00246 -0.00250 1.87849 A48 1.92574 -0.00013 0.00000 -0.00414 -0.00449 1.92126 A49 1.89833 0.00040 0.00000 0.00979 0.01025 1.90859 A50 1.85581 -0.00024 0.00000 -0.00527 -0.00528 1.85053 A51 1.89744 0.00249 0.00000 0.00551 0.00558 1.90302 A52 2.33098 0.00255 0.00000 0.02850 0.02847 2.35945 A53 2.05467 -0.00504 0.00000 -0.03406 -0.03411 2.02056 A54 1.90315 -0.00061 0.00000 0.00135 0.00095 1.90409 A55 2.37902 -0.00339 0.00000 -0.03348 -0.03347 2.34554 A56 1.99922 0.00404 0.00000 0.03379 0.03381 2.03303 A57 1.88825 -0.00149 0.00000 -0.00634 -0.00662 1.88163 D1 -1.15057 -0.00039 0.00000 -0.02096 -0.02082 -1.17139 D2 -2.87777 -0.00066 0.00000 -0.04224 -0.04205 -2.91983 D3 0.57222 0.00082 0.00000 0.00890 0.00919 0.58142 D4 -1.59017 -0.00039 0.00000 -0.03591 -0.03500 -1.62518 D5 1.85502 -0.00068 0.00000 -0.02765 -0.02782 1.82720 D6 0.12782 -0.00095 0.00000 -0.04893 -0.04906 0.07876 D7 -2.70537 0.00053 0.00000 0.00220 0.00219 -2.70318 D8 1.41542 -0.00068 0.00000 -0.04260 -0.04201 1.37341 D9 0.02944 -0.00034 0.00000 -0.00270 -0.00268 0.02676 D10 2.97788 -0.00002 0.00000 0.00532 0.00493 2.98281 D11 -2.97692 -0.00006 0.00000 0.00447 0.00481 -2.97211 D12 -0.02848 0.00027 0.00000 0.01248 0.01242 -0.01605 D13 0.99667 -0.00005 0.00000 -0.06925 -0.06972 0.92695 D14 2.95495 0.00022 0.00000 -0.06312 -0.06362 2.89134 D15 -1.10884 -0.00006 0.00000 -0.07785 -0.07829 -1.18713 D16 0.84944 0.00021 0.00000 -0.07171 -0.07218 0.77726 D17 -0.53879 -0.00051 0.00000 -0.03316 -0.03345 -0.57224 D18 -2.70371 -0.00042 0.00000 -0.02968 -0.02947 -2.73318 D19 1.56503 -0.00033 0.00000 -0.02664 -0.02646 1.53858 D20 1.14053 -0.00014 0.00000 0.00222 0.00128 1.14181 D21 -1.02439 -0.00005 0.00000 0.00570 0.00525 -1.01914 D22 -3.03883 0.00004 0.00000 0.00874 0.00827 -3.03056 D23 2.90305 0.00059 0.00000 0.01291 0.01223 2.91527 D24 0.73813 0.00068 0.00000 0.01640 0.01620 0.75433 D25 -1.27631 0.00077 0.00000 0.01943 0.01922 -1.25710 D26 1.23386 0.00015 0.00000 0.05223 0.05169 1.28556 D27 -0.93106 0.00024 0.00000 0.05572 0.05567 -0.87539 D28 -2.94550 0.00033 0.00000 0.05875 0.05868 -2.88682 D29 1.22111 0.00001 0.00000 -0.00503 -0.00577 1.21535 D30 -1.72664 -0.00033 0.00000 -0.01318 -0.01349 -1.74013 D31 2.96059 0.00042 0.00000 -0.00012 -0.00089 2.95970 D32 0.01284 0.00008 0.00000 -0.00827 -0.00862 0.00422 D33 -0.63506 -0.00011 0.00000 0.02275 0.02257 -0.61249 D34 2.70038 -0.00044 0.00000 0.01460 0.01485 2.71522 D35 1.66927 -0.00012 0.00000 -0.03229 -0.03277 1.63650 D36 -1.27848 -0.00045 0.00000 -0.04044 -0.04049 -1.31897 D37 -1.06213 -0.00067 0.00000 -0.08208 -0.08305 -1.14517 D38 -3.00770 -0.00029 0.00000 -0.06832 -0.06896 -3.07666 D39 1.04694 -0.00016 0.00000 -0.07967 -0.08068 0.96626 D40 -0.89863 0.00022 0.00000 -0.06591 -0.06659 -0.96522 D41 2.77785 0.00016 0.00000 -0.04488 -0.04521 2.73263 D42 -1.48476 0.00009 0.00000 -0.05010 -0.05039 -1.53515 D43 0.61599 0.00034 0.00000 -0.04569 -0.04563 0.57036 D44 0.98591 0.00031 0.00000 0.00588 0.00682 0.99273 D45 3.00649 0.00025 0.00000 0.00066 0.00164 3.00813 D46 -1.17595 0.00050 0.00000 0.00507 0.00640 -1.16954 D47 -0.80208 -0.00011 0.00000 -0.01601 -0.01574 -0.81781 D48 1.21851 -0.00017 0.00000 -0.02123 -0.02091 1.19759 D49 -2.96393 0.00008 0.00000 -0.01682 -0.01615 -2.98008 D50 0.90057 0.00040 0.00000 0.05531 0.05458 0.95516 D51 2.92115 0.00034 0.00000 0.05009 0.04941 2.97056 D52 -1.26128 0.00058 0.00000 0.05450 0.05417 -1.20711 D53 0.03778 -0.00024 0.00000 0.08543 0.08570 0.12348 D54 0.05521 0.00029 0.00000 0.14051 0.13909 0.19430 D55 1.90654 0.00029 0.00000 0.03973 0.03967 1.94621 D56 -1.74221 -0.00083 0.00000 0.04568 0.04590 -1.69632 D57 0.05992 -0.00072 0.00000 0.12096 0.12159 0.18150 D58 0.07735 -0.00019 0.00000 0.17603 0.17498 0.25233 D59 1.92868 -0.00019 0.00000 0.07526 0.07556 2.00424 D60 -1.72007 -0.00131 0.00000 0.08121 0.08178 -1.63829 D61 -1.84654 -0.00038 0.00000 0.05577 0.05619 -1.79035 D62 -1.82910 0.00015 0.00000 0.11084 0.10958 -1.71953 D63 0.02223 0.00015 0.00000 0.01007 0.01016 0.03239 D64 2.65666 -0.00097 0.00000 0.01602 0.01639 2.67304 D65 1.74040 0.00044 0.00000 0.10709 0.10729 1.84769 D66 1.75784 0.00098 0.00000 0.16217 0.16067 1.91851 D67 -2.67402 0.00097 0.00000 0.06139 0.06126 -2.61276 D68 -0.03959 -0.00015 0.00000 0.06735 0.06748 0.02790 D69 -2.00049 0.00014 0.00000 -0.03123 -0.03038 -2.03087 D70 1.07021 0.00126 0.00000 0.00320 0.00355 1.07376 D71 -0.03331 -0.00005 0.00000 -0.02693 -0.02750 -0.06081 D72 3.03738 0.00107 0.00000 0.00750 0.00643 3.04382 D73 -2.40681 0.00039 0.00000 -0.04423 -0.04363 -2.45044 D74 0.66388 0.00151 0.00000 -0.00980 -0.00970 0.65418 D75 2.68693 -0.00054 0.00000 -0.06586 -0.06492 2.62202 D76 -0.52556 0.00057 0.00000 -0.03143 -0.03099 -0.55654 D77 1.94429 0.00026 0.00000 -0.00470 -0.00542 1.93887 D78 -1.18111 -0.00023 0.00000 -0.00041 -0.00104 -1.18215 D79 -0.00418 -0.00017 0.00000 0.00991 0.01032 0.00614 D80 -3.12958 -0.00066 0.00000 0.01420 0.01470 -3.11488 D81 2.36833 0.00001 0.00000 -0.03256 -0.03311 2.33522 D82 -0.75707 -0.00048 0.00000 -0.02826 -0.02873 -0.78580 D83 -2.67805 0.00098 0.00000 0.01002 0.01006 -2.66799 D84 0.47973 0.00049 0.00000 0.01432 0.01444 0.49418 D85 -0.04271 0.00039 0.00000 0.05030 0.05015 0.00744 D86 2.11714 0.00063 0.00000 0.05376 0.05343 2.17057 D87 -2.13672 0.00050 0.00000 0.05077 0.05047 -2.08625 D88 -2.20679 0.00003 0.00000 0.04691 0.04706 -2.15973 D89 -0.04695 0.00027 0.00000 0.05036 0.05035 0.00340 D90 1.98238 0.00014 0.00000 0.04737 0.04738 2.02977 D91 2.03849 0.00038 0.00000 0.05317 0.05327 2.09176 D92 -2.08485 0.00062 0.00000 0.05662 0.05656 -2.02829 D93 -0.05552 0.00049 0.00000 0.05363 0.05359 -0.00193 D94 -0.01668 0.00015 0.00000 -0.02679 -0.02750 -0.04418 D95 3.11165 0.00062 0.00000 -0.02971 -0.03034 3.08131 D96 0.03067 -0.00009 0.00000 0.03319 0.03388 0.06455 D97 -3.05710 -0.00064 0.00000 0.00978 0.00957 -3.04753 Item Value Threshold Converged? Maximum Force 0.007678 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.158375 0.001800 NO RMS Displacement 0.045113 0.001200 NO Predicted change in Energy=-1.481798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807856 -0.649419 1.321174 2 6 0 1.164936 -1.347126 0.168512 3 6 0 1.177595 1.358502 0.075721 4 6 0 0.829575 0.745425 1.281832 5 6 0 -0.603332 -0.657889 -0.952192 6 6 0 -0.633217 0.749622 -0.867783 7 1 0 1.045859 2.445089 -0.060027 8 1 0 0.963222 -2.429394 0.087896 9 6 0 2.199845 0.723679 -0.807972 10 1 0 2.065211 1.066006 -1.869790 11 1 0 3.205977 1.104119 -0.474841 12 6 0 2.196458 -0.798314 -0.751436 13 1 0 2.063844 -1.222603 -1.783983 14 1 0 3.200711 -1.160725 -0.392960 15 1 0 0.390269 -1.177304 2.190537 16 1 0 0.415618 1.333532 2.113221 17 6 0 -0.347817 1.272861 -2.230368 18 6 0 -0.255350 -0.999594 -2.353600 19 8 0 -0.160195 0.188714 -3.108509 20 1 0 -1.223284 1.339123 -0.159918 21 1 0 -1.180067 -1.358229 -0.342928 22 8 0 -0.228699 2.382221 -2.724161 23 8 0 -0.014943 -2.041557 -2.944918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393890 0.000000 3 C 2.391569 2.707248 0.000000 4 C 1.395568 2.393892 1.397027 0.000000 5 C 2.675764 2.204041 2.879954 3.002228 0.000000 6 C 2.970780 2.950188 2.130721 2.600119 1.410356 7 H 3.397108 3.800961 1.102930 2.176286 3.625501 8 H 2.171042 1.103853 3.793977 3.394528 2.583429 9 C 2.890726 2.512527 1.492953 2.499079 3.128471 10 H 3.834824 3.284566 2.158340 3.400337 3.306800 11 H 3.471534 3.253975 2.117112 2.976885 4.224141 12 C 2.499219 1.487123 2.524703 2.895804 2.810489 13 H 3.398241 2.153085 3.302429 3.846527 2.850369 14 H 2.987548 2.119994 3.264837 3.472841 3.877670 15 H 1.099470 2.171989 3.394501 2.171549 3.336732 16 H 2.171010 3.395482 2.175462 1.099290 3.794835 17 C 4.200498 3.861007 2.766273 3.741656 2.329553 18 C 3.841483 2.915312 3.676350 4.175946 1.483846 19 O 4.611039 3.854043 3.646561 4.534829 2.358562 20 H 3.205224 3.609348 2.412493 2.577858 2.236089 21 H 2.687653 2.400152 3.621389 3.332246 1.092841 22 O 5.160428 4.921159 3.296211 4.455000 3.538714 23 O 4.562300 3.401146 4.701788 5.132825 2.496337 6 7 8 9 10 6 C 0.000000 7 H 2.519201 0.000000 8 H 3.683488 4.877427 0.000000 9 C 2.833812 2.203261 3.503382 0.000000 10 H 2.895795 2.493229 4.155086 1.123731 0.000000 11 H 3.875497 2.576117 4.222835 1.126060 1.802410 12 C 3.227492 3.510212 2.210378 1.523047 2.177988 13 H 3.464568 4.178550 2.484279 2.181538 2.290217 14 H 4.309743 4.213802 2.616696 2.173694 2.903225 15 H 3.756845 4.314692 2.513385 3.984892 4.931950 16 H 3.213626 2.521065 4.308297 3.476889 4.319387 17 C 1.487236 2.833166 4.560687 2.969073 2.448573 18 C 2.325982 4.338141 3.080609 3.374407 3.144166 19 O 2.357801 3.979829 4.281772 3.338929 2.693789 20 H 1.093966 2.526292 4.363936 3.537875 3.716511 21 H 2.239990 4.415881 2.434480 3.996800 4.328978 22 O 2.505026 2.953991 5.699121 3.510038 2.779280 23 O 3.533757 5.438556 3.210169 4.137433 3.891001 11 12 13 14 15 11 H 0.000000 12 C 2.171379 0.000000 13 H 2.903783 1.124171 0.000000 14 H 2.266330 1.126219 1.797565 0.000000 15 H 4.498594 3.472918 4.312739 3.817502 0.000000 16 H 3.812715 3.990291 4.943548 4.501000 2.512154 17 C 3.967341 3.598659 3.498958 4.678724 5.108080 18 C 4.464990 2.935781 2.398512 3.976737 4.593211 19 O 4.370959 3.476181 2.948310 4.526686 5.499901 20 H 4.446657 4.075925 4.472721 5.086775 3.802709 21 H 5.031693 3.446927 3.552181 4.385513 2.986157 22 O 4.299998 4.459690 4.374293 5.454156 6.099803 23 O 5.135259 3.353701 2.517898 4.198664 5.223412 16 17 18 19 20 16 H 0.000000 17 C 4.410587 0.000000 18 C 5.083913 2.277672 0.000000 19 O 5.376675 1.407732 1.411035 0.000000 20 H 2.802355 2.248910 3.349437 3.338830 0.000000 21 H 3.977997 3.343308 2.241991 3.328906 2.703898 22 O 4.991509 1.220123 3.402161 2.227979 2.941529 23 O 6.096013 3.406869 1.221941 2.240975 4.543711 21 22 23 21 H 0.000000 22 O 4.535013 0.000000 23 O 2.931690 4.434438 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.381180 0.436327 -0.722711 2 6 0 1.540043 1.280690 0.000110 3 6 0 1.203210 -1.391678 0.272471 4 6 0 2.221358 -0.941814 -0.571733 5 6 0 -0.255004 0.664382 -1.120500 6 6 0 -0.323915 -0.743174 -1.064430 7 1 0 0.923391 -2.458277 0.295358 8 1 0 1.488731 2.356322 -0.242530 9 6 0 0.867595 -0.616705 1.503604 10 1 0 -0.186583 -0.833723 1.826689 11 1 0 1.537931 -0.995842 2.325137 12 6 0 1.062523 0.886199 1.352104 13 1 0 0.108745 1.426228 1.601977 14 1 0 1.825859 1.240859 2.100371 15 1 0 3.056467 0.839530 -1.490988 16 1 0 2.757346 -1.640981 -1.229244 17 6 0 -1.501201 -1.087485 -0.223407 18 6 0 -1.360343 1.185157 -0.278587 19 8 0 -2.123256 0.100760 0.204180 20 1 0 0.028839 -1.435576 -1.834434 21 1 0 0.135908 1.263881 -1.946388 22 8 0 -2.009037 -2.124056 0.171969 23 8 0 -1.703872 2.299070 0.087918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256540 0.8806855 0.6746698 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 470.6901882581 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=899367. SCF Done: E(RAM1) = -0.494171183085E-01 A.U. after 15 cycles Convg = 0.6006D-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 6 0.002166118 -0.001411133 -0.000125776 2 6 -0.003313341 -0.000604821 -0.001740694 3 6 0.001807983 0.000800515 -0.000286093 4 6 -0.000233147 -0.000002398 -0.001026950 5 6 -0.001569087 -0.000915373 0.004256692 6 6 -0.000461734 0.000275961 0.001500225 7 1 0.000103753 0.000192283 0.000579211 8 1 0.001281748 0.001083332 0.000240407 9 6 -0.000278073 -0.000140873 0.001343696 10 1 -0.000420202 0.000311120 0.000158472 11 1 0.000058819 -0.000157150 -0.000295286 12 6 0.000674411 0.001137880 0.000606908 13 1 0.000369918 -0.000149743 0.000099550 14 1 -0.000077183 0.000286659 0.000357116 15 1 -0.000656694 0.000135756 -0.000290730 16 1 0.000445994 0.000157734 0.000207820 17 6 0.000696918 0.000440367 -0.001885733 18 6 0.001766000 -0.003036642 -0.001808469 19 8 0.002192801 -0.003176563 -0.000393787 20 1 -0.000790120 -0.000480967 -0.000934990 21 1 -0.000267016 0.000857672 0.000013363 22 8 -0.001127178 0.001742421 0.000344536 23 8 -0.002370688 0.002653962 -0.000919488 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256692 RMS 0.001287524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002892231 RMS 0.000565919 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 23 30 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 --- -0.04829 -0.00077 0.00151 0.00546 0.00595 Eigenvalues --- 0.00849 0.00906 0.01025 0.01182 0.01312 Eigenvalues --- 0.01557 0.01732 0.01808 0.01963 0.02175 Eigenvalues --- 0.02310 0.02506 0.02722 0.03233 0.03366 Eigenvalues --- 0.03507 0.03747 0.04720 0.04825 0.05600 Eigenvalues --- 0.05904 0.06309 0.06438 0.06691 0.07309 Eigenvalues --- 0.07536 0.08056 0.09836 0.09904 0.10178 Eigenvalues --- 0.10272 0.11007 0.11277 0.15369 0.18282 Eigenvalues --- 0.22941 0.25174 0.25837 0.25887 0.27426 Eigenvalues --- 0.28145 0.29329 0.30694 0.32257 0.32361 Eigenvalues --- 0.32604 0.33099 0.33711 0.34494 0.36214 Eigenvalues --- 0.36654 0.38225 0.38304 0.44267 0.52982 Eigenvalues --- 0.70236 0.88236 1.16636 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43164 0.42673 0.23171 0.22508 0.18634 D64 R12 D67 D83 D56 1 0.16408 0.16134 -0.14817 -0.13990 0.13802 RFO step: Lambda0=4.628156128D-06 Lambda=-1.70210494D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.07994329 RMS(Int)= 0.00719557 Iteration 2 RMS(Cart)= 0.00574946 RMS(Int)= 0.00177645 Iteration 3 RMS(Cart)= 0.00003520 RMS(Int)= 0.00177609 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00177609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 -0.00121 0.00000 0.00594 0.00563 2.63970 R2 2.63724 0.00052 0.00000 0.00045 -0.00045 2.63679 R3 2.07770 -0.00005 0.00000 -0.00004 -0.00004 2.07766 R4 4.16503 -0.00032 0.00000 -0.04270 -0.04535 4.11968 R5 2.08598 -0.00065 0.00000 -0.00264 -0.00032 2.08566 R6 2.81026 0.00047 0.00000 0.00034 0.00103 2.81129 R7 4.53563 0.00021 0.00000 0.06579 0.06579 4.60142 R8 2.64000 -0.00050 0.00000 -0.00654 -0.00709 2.63291 R9 4.02648 0.00065 0.00000 0.07441 0.07130 4.09778 R10 2.08424 -0.00011 0.00000 -0.00306 -0.00025 2.08399 R11 2.82127 -0.00130 0.00000 -0.00197 -0.00128 2.81999 R12 4.55895 0.00050 0.00000 0.00692 0.00686 4.56581 R13 2.07736 0.00007 0.00000 0.00032 0.00032 2.07768 R14 2.66519 0.00060 0.00000 0.00146 0.00072 2.66590 R15 4.88197 -0.00047 0.00000 -0.01670 -0.01630 4.86568 R16 2.80406 0.00289 0.00000 -0.00208 -0.00205 2.80202 R17 2.06517 -0.00039 0.00000 -0.00307 -0.00091 2.06426 R18 4.76060 0.00063 0.00000 0.08631 0.08627 4.84687 R19 2.81047 0.00203 0.00000 -0.00770 -0.00768 2.80279 R20 2.06730 -0.00058 0.00000 -0.00195 0.00045 2.06775 R21 2.12354 0.00000 0.00000 -0.00003 -0.00003 2.12351 R22 2.12795 -0.00009 0.00000 -0.00014 -0.00014 2.12781 R23 2.87814 -0.00019 0.00000 -0.00311 -0.00136 2.87678 R24 2.12438 -0.00008 0.00000 0.00031 0.00031 2.12468 R25 2.12825 -0.00005 0.00000 -0.00035 -0.00035 2.12790 R26 2.66023 0.00214 0.00000 0.00048 0.00039 2.66062 R27 2.30570 0.00133 0.00000 -0.00183 -0.00183 2.30387 R28 2.66647 -0.00086 0.00000 -0.00424 -0.00430 2.66217 R29 2.30913 -0.00228 0.00000 0.00148 0.00148 2.31062 A1 2.06348 0.00005 0.00000 -0.00421 -0.00460 2.05888 A2 2.10696 -0.00001 0.00000 0.00046 0.00058 2.10754 A3 2.10375 -0.00008 0.00000 0.00115 0.00099 2.10474 A4 1.62925 0.00025 0.00000 -0.01855 -0.02042 1.60884 A5 2.09941 0.00013 0.00000 0.00452 0.00332 2.10273 A6 2.09962 -0.00069 0.00000 -0.00218 -0.00120 2.09842 A7 1.49897 0.00012 0.00000 -0.06890 -0.06781 1.43116 A8 1.69768 0.00027 0.00000 0.04858 0.04871 1.74638 A9 2.03019 0.00035 0.00000 -0.01691 -0.01723 2.01295 A10 1.37083 0.00033 0.00000 0.05930 0.06005 1.43088 A11 2.15028 0.00029 0.00000 0.05928 0.05527 2.20554 A12 1.61599 -0.00022 0.00000 0.01148 0.00980 1.62580 A13 2.10464 0.00009 0.00000 -0.00243 -0.00351 2.10113 A14 2.08862 -0.00035 0.00000 0.00647 0.00769 2.09631 A15 1.40289 0.00008 0.00000 0.05992 0.06034 1.46323 A16 1.77042 0.00022 0.00000 -0.03176 -0.03189 1.73853 A17 2.01290 0.00024 0.00000 -0.00086 -0.00053 2.01237 A18 1.44751 -0.00001 0.00000 -0.03445 -0.03345 1.41406 A19 2.23978 0.00002 0.00000 -0.03727 -0.04152 2.19826 A20 2.05650 0.00028 0.00000 0.00233 0.00174 2.05824 A21 2.10311 -0.00009 0.00000 0.00063 0.00056 2.10367 A22 2.10828 -0.00017 0.00000 -0.00001 0.00026 2.10854 A23 1.87408 -0.00016 0.00000 0.00219 -0.00309 1.87099 A24 1.79268 0.00022 0.00000 -0.07557 -0.07373 1.71895 A25 2.30917 -0.00026 0.00000 0.01040 -0.00013 2.30905 A26 1.86639 0.00005 0.00000 -0.00007 -0.00035 1.86604 A27 2.20806 -0.00034 0.00000 -0.00189 0.00069 2.20875 A28 1.65100 0.00011 0.00000 -0.11366 -0.11153 1.53947 A29 1.21975 0.00055 0.00000 0.09387 0.09488 1.31464 A30 2.09754 0.00009 0.00000 0.00624 0.00438 2.10191 A31 1.86887 0.00012 0.00000 0.00939 0.00473 1.87360 A32 1.71335 0.00011 0.00000 0.03780 0.03938 1.75273 A33 2.31410 0.00005 0.00000 0.00824 -0.00065 2.31346 A34 1.86733 -0.00018 0.00000 -0.00017 -0.00011 1.86723 A35 2.19930 0.00002 0.00000 -0.00237 0.00070 2.20000 A36 1.49982 0.00032 0.00000 0.08374 0.08519 1.58501 A37 1.35857 -0.00002 0.00000 -0.06974 -0.06826 1.29032 A38 2.10221 -0.00001 0.00000 -0.00205 -0.00448 2.09773 A39 1.92594 -0.00034 0.00000 0.00231 0.00275 1.92869 A40 1.86819 0.00007 0.00000 0.00446 0.00472 1.87291 A41 1.98387 0.00019 0.00000 -0.00465 -0.00577 1.97809 A42 1.85841 0.00004 0.00000 -0.00493 -0.00512 1.85329 A43 1.91690 0.00007 0.00000 0.00043 -0.00048 1.91642 A44 1.90564 -0.00005 0.00000 0.00240 0.00406 1.90970 A45 1.97501 0.00020 0.00000 0.00421 0.00318 1.97819 A46 1.92525 -0.00012 0.00000 -0.00030 0.00004 1.92529 A47 1.87849 0.00002 0.00000 -0.00429 -0.00399 1.87450 A48 1.92126 -0.00007 0.00000 -0.00248 -0.00335 1.91790 A49 1.90859 -0.00009 0.00000 -0.00102 0.00054 1.90912 A50 1.85053 0.00005 0.00000 0.00383 0.00365 1.85417 A51 1.90302 -0.00027 0.00000 0.00188 0.00175 1.90477 A52 2.35945 -0.00129 0.00000 0.00784 0.00785 2.36730 A53 2.02056 0.00156 0.00000 -0.00944 -0.00945 2.01112 A54 1.90409 0.00003 0.00000 0.00148 0.00127 1.90536 A55 2.34554 0.00207 0.00000 -0.01341 -0.01353 2.33201 A56 2.03303 -0.00209 0.00000 0.01290 0.01278 2.04581 A57 1.88163 0.00041 0.00000 -0.00027 -0.00067 1.88096 D1 -1.17139 -0.00004 0.00000 -0.02946 -0.02788 -1.19927 D2 -2.91983 -0.00033 0.00000 -0.03448 -0.03265 -2.95247 D3 0.58142 0.00031 0.00000 0.01580 0.01654 0.59796 D4 -1.62518 0.00011 0.00000 -0.00866 -0.00517 -1.63035 D5 1.82720 -0.00034 0.00000 -0.04996 -0.04993 1.77727 D6 0.07876 -0.00062 0.00000 -0.05498 -0.05470 0.02406 D7 -2.70318 0.00001 0.00000 -0.00470 -0.00551 -2.70869 D8 1.37341 -0.00019 0.00000 -0.02915 -0.02723 1.34619 D9 0.02676 -0.00026 0.00000 -0.03108 -0.03113 -0.00437 D10 2.98281 -0.00016 0.00000 -0.01340 -0.01500 2.96781 D11 -2.97211 0.00003 0.00000 -0.01056 -0.00908 -2.98118 D12 -0.01605 0.00013 0.00000 0.00712 0.00705 -0.00900 D13 0.92695 0.00004 0.00000 0.14092 0.14141 1.06835 D14 2.89134 0.00012 0.00000 0.10898 0.10984 3.00118 D15 -1.18713 0.00066 0.00000 0.13951 0.13963 -1.04750 D16 0.77726 0.00074 0.00000 0.10757 0.10806 0.88532 D17 -0.57224 -0.00036 0.00000 0.00903 0.00851 -0.56373 D18 -2.73318 -0.00032 0.00000 0.00943 0.01055 -2.72263 D19 1.53858 -0.00033 0.00000 0.00744 0.00842 1.54700 D20 1.14181 -0.00005 0.00000 0.01629 0.01389 1.15570 D21 -1.01914 -0.00001 0.00000 0.01669 0.01593 -1.00320 D22 -3.03056 -0.00001 0.00000 0.01470 0.01381 -3.01676 D23 2.91527 0.00029 0.00000 0.05326 0.05138 2.96666 D24 0.75433 0.00033 0.00000 0.05366 0.05342 0.80775 D25 -1.25710 0.00032 0.00000 0.05166 0.05129 -1.20580 D26 1.28556 -0.00054 0.00000 -0.04445 -0.04736 1.23820 D27 -0.87539 -0.00050 0.00000 -0.04405 -0.04532 -0.92071 D28 -2.88682 -0.00051 0.00000 -0.04604 -0.04745 -2.93427 D29 1.21535 -0.00008 0.00000 -0.01126 -0.01292 1.20243 D30 -1.74013 -0.00019 0.00000 -0.02906 -0.02913 -1.76926 D31 2.95970 -0.00013 0.00000 0.00939 0.00726 2.96696 D32 0.00422 -0.00025 0.00000 -0.00842 -0.00895 -0.00473 D33 -0.61249 -0.00014 0.00000 0.01765 0.01696 -0.59553 D34 2.71522 -0.00025 0.00000 -0.00015 0.00075 2.71597 D35 1.63650 -0.00015 0.00000 0.01104 0.00750 1.64401 D36 -1.31897 -0.00026 0.00000 -0.00676 -0.00871 -1.32768 D37 -1.14517 0.00039 0.00000 0.13312 0.13279 -1.01238 D38 -3.07666 0.00051 0.00000 0.11631 0.11593 -2.96072 D39 0.96626 0.00000 0.00000 0.13731 0.13771 1.10397 D40 -0.96522 0.00012 0.00000 0.12050 0.12085 -0.84437 D41 2.73263 0.00003 0.00000 0.00672 0.00558 2.73822 D42 -1.53515 -0.00006 0.00000 0.00456 0.00357 -1.53158 D43 0.57036 0.00005 0.00000 0.00779 0.00835 0.57872 D44 0.99273 0.00026 0.00000 0.01055 0.01132 1.00405 D45 3.00813 0.00018 0.00000 0.00839 0.00931 3.01744 D46 -1.16954 0.00029 0.00000 0.01162 0.01409 -1.15545 D47 -0.81781 0.00000 0.00000 0.01407 0.01397 -0.80384 D48 1.19759 -0.00008 0.00000 0.01191 0.01196 1.20955 D49 -2.98008 0.00003 0.00000 0.01514 0.01674 -2.96334 D50 0.95516 0.00022 0.00000 -0.05998 -0.05829 0.89686 D51 2.97056 0.00014 0.00000 -0.06214 -0.06030 2.91025 D52 -1.20711 0.00025 0.00000 -0.05891 -0.05552 -1.26264 D53 0.12348 -0.00006 0.00000 -0.15689 -0.15696 -0.03349 D54 0.19430 -0.00026 0.00000 -0.23536 -0.23504 -0.04075 D55 1.94621 0.00004 0.00000 -0.11098 -0.11089 1.83532 D56 -1.69632 -0.00031 0.00000 -0.12073 -0.12008 -1.81639 D57 0.18150 -0.00021 0.00000 -0.23863 -0.23891 -0.05740 D58 0.25233 -0.00042 0.00000 -0.31710 -0.31699 -0.06466 D59 2.00424 -0.00011 0.00000 -0.19272 -0.19283 1.81140 D60 -1.63829 -0.00047 0.00000 -0.20248 -0.20202 -1.84031 D61 -1.79035 -0.00025 0.00000 -0.07207 -0.07246 -1.86281 D62 -1.71953 -0.00046 0.00000 -0.15054 -0.15054 -1.87007 D63 0.03239 -0.00015 0.00000 -0.02616 -0.02639 0.00600 D64 2.67304 -0.00051 0.00000 -0.03592 -0.03557 2.63747 D65 1.84769 0.00012 0.00000 -0.08287 -0.08353 1.76416 D66 1.91851 -0.00009 0.00000 -0.16135 -0.16161 1.75690 D67 -2.61276 0.00022 0.00000 -0.03697 -0.03746 -2.65022 D68 0.02790 -0.00014 0.00000 -0.04672 -0.04664 -0.01875 D69 -2.03087 0.00051 0.00000 0.07030 0.07283 -1.95803 D70 1.07376 0.00087 0.00000 0.10553 0.10738 1.18113 D71 -0.06081 0.00043 0.00000 0.04054 0.03959 -0.02122 D72 3.04382 0.00079 0.00000 0.07576 0.07413 3.11794 D73 -2.45044 0.00064 0.00000 0.08920 0.09105 -2.35939 D74 0.65418 0.00101 0.00000 0.12442 0.12559 0.77977 D75 2.62202 -0.00005 0.00000 0.04791 0.04870 2.67071 D76 -0.55654 0.00031 0.00000 0.08314 0.08324 -0.47331 D77 1.93887 -0.00011 0.00000 0.02808 0.02549 1.96437 D78 -1.18215 -0.00032 0.00000 0.01020 0.00852 -1.17362 D79 0.00614 -0.00024 0.00000 0.00358 0.00496 0.01110 D80 -3.11488 -0.00045 0.00000 -0.01430 -0.01202 -3.12689 D81 2.33522 -0.00010 0.00000 0.04191 0.03831 2.37353 D82 -0.78580 -0.00032 0.00000 0.02403 0.02134 -0.76446 D83 -2.66799 0.00008 0.00000 0.01284 0.01181 -2.65618 D84 0.49418 -0.00013 0.00000 -0.00505 -0.00516 0.48901 D85 0.00744 0.00010 0.00000 -0.01771 -0.01765 -0.01021 D86 2.17057 0.00004 0.00000 -0.01692 -0.01784 2.15273 D87 -2.08625 0.00000 0.00000 -0.01430 -0.01504 -2.10129 D88 -2.15973 0.00035 0.00000 -0.01768 -0.01668 -2.17641 D89 0.00340 0.00029 0.00000 -0.01689 -0.01687 -0.01347 D90 2.02977 0.00025 0.00000 -0.01428 -0.01407 2.01570 D91 2.09176 0.00028 0.00000 -0.01337 -0.01257 2.07919 D92 -2.02829 0.00022 0.00000 -0.01258 -0.01276 -2.04105 D93 -0.00193 0.00019 0.00000 -0.00997 -0.00996 -0.01189 D94 -0.04418 0.00048 0.00000 0.02181 0.01984 -0.02434 D95 3.08131 0.00062 0.00000 0.03600 0.03315 3.11446 D96 0.06455 -0.00058 0.00000 -0.03825 -0.03643 0.02812 D97 -3.04753 -0.00096 0.00000 -0.06579 -0.06397 -3.11150 Item Value Threshold Converged? Maximum Force 0.002892 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.336538 0.001800 NO RMS Displacement 0.083297 0.001200 NO Predicted change in Energy=-1.466657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812722 -0.689538 1.285665 2 6 0 1.164949 -1.325532 0.092897 3 6 0 1.183534 1.376843 0.144695 4 6 0 0.820070 0.705554 1.310235 5 6 0 -0.647183 -0.638647 -0.905573 6 6 0 -0.613775 0.771693 -0.906808 7 1 0 1.047021 2.468169 0.063860 8 1 0 1.004239 -2.410317 -0.031722 9 6 0 2.212702 0.793749 -0.765084 10 1 0 2.092557 1.198867 -1.806322 11 1 0 3.218524 1.148719 -0.404303 12 6 0 2.195238 -0.728108 -0.798591 13 1 0 2.052207 -1.085802 -1.854870 14 1 0 3.196851 -1.120779 -0.466123 15 1 0 0.391984 -1.261745 2.124919 16 1 0 0.397321 1.251344 2.165926 17 6 0 -0.273084 1.195786 -2.286619 18 6 0 -0.318679 -1.079199 -2.282740 19 8 0 -0.121040 0.053913 -3.096127 20 1 0 -1.198321 1.430230 -0.257257 21 1 0 -1.245345 -1.274646 -0.249103 22 8 0 -0.099387 2.261258 -2.853136 23 8 0 -0.193031 -2.175073 -2.810313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396870 0.000000 3 C 2.389403 2.702935 0.000000 4 C 1.395328 2.392940 1.393277 0.000000 5 C 2.633522 2.180040 2.918353 2.978173 0.000000 6 C 2.996169 2.926024 2.168451 2.641130 1.410736 7 H 3.393939 3.795644 1.102798 2.170662 3.669119 8 H 2.175607 1.103683 3.795504 3.397560 2.574806 9 C 2.892343 2.515008 1.492274 2.500830 3.201630 10 H 3.842452 3.292427 2.159737 3.402280 3.419646 11 H 3.467428 3.253658 2.120052 2.981378 4.288314 12 C 2.501391 1.487669 2.518760 2.897174 2.845840 13 H 3.399456 2.153716 3.288992 3.839923 2.896173 14 H 2.989782 2.117323 3.265679 3.484255 3.898996 15 H 1.099450 2.175008 3.392637 2.171919 3.263741 16 H 2.171276 3.395142 2.172386 1.099459 3.754619 17 C 4.182658 3.753275 2.840036 3.791131 2.326452 18 C 3.763697 2.811669 3.765797 4.170320 1.482764 19 O 4.541446 3.704931 3.735637 4.552621 2.356903 20 H 3.304288 3.647173 2.416123 2.656330 2.237033 21 H 2.633155 2.434968 3.617309 3.258630 1.092358 22 O 5.164186 4.810688 3.378619 4.538643 3.535891 23 O 4.471620 3.315789 4.821111 5.128675 2.488954 6 7 8 9 10 6 C 0.000000 7 H 2.564853 0.000000 8 H 3.675450 4.879610 0.000000 9 C 2.830113 2.202190 3.502034 0.000000 10 H 2.883719 2.490352 4.166516 1.123714 0.000000 11 H 3.883448 2.583709 4.208160 1.125986 1.798882 12 C 3.186168 3.504057 2.199180 1.522326 2.176993 13 H 3.384755 4.162047 2.485246 2.178555 2.285541 14 H 4.277444 4.217014 2.580535 2.173326 2.897647 15 H 3.786527 4.311531 2.518963 3.986500 4.939759 16 H 3.270179 2.514251 4.313440 3.477904 4.319182 17 C 1.483173 2.981004 4.440731 2.942080 2.413907 18 C 2.325096 4.467157 2.930711 3.495583 3.351211 19 O 2.356081 4.144698 4.090142 3.380454 2.806159 20 H 1.094204 2.494393 4.433050 3.506861 3.644587 21 H 2.240303 4.400176 2.529354 4.062336 4.436754 22 O 2.504315 3.141007 5.567942 3.443733 2.651247 23 O 3.533240 5.599848 3.034694 4.334099 4.197068 11 12 13 14 15 11 H 0.000000 12 C 2.173720 0.000000 13 H 2.908182 1.124334 0.000000 14 H 2.270443 1.126035 1.800014 0.000000 15 H 4.494066 3.476119 4.315787 3.821080 0.000000 16 H 3.817826 3.992380 4.936365 4.515752 2.513429 17 C 3.966945 3.465286 3.286188 4.552047 5.093470 18 C 4.583006 2.940364 2.409194 3.957370 4.468314 19 O 4.426873 3.354903 2.750032 4.393771 5.408648 20 H 4.428250 4.058042 4.410070 5.086140 3.930720 21 H 5.081625 3.526790 3.672601 4.450155 2.883920 22 O 4.271190 4.292175 4.102280 5.291616 6.118335 23 O 5.336214 3.441593 2.672167 4.254182 5.053012 16 17 18 19 20 16 H 0.000000 17 C 4.503075 0.000000 18 C 5.072940 2.275445 0.000000 19 O 5.421416 1.407940 1.408759 0.000000 20 H 2.906870 2.242619 3.342692 3.333762 0.000000 21 H 3.861521 3.346609 2.243343 3.336866 2.705296 22 O 5.143698 1.219157 3.395894 2.220785 2.938853 23 O 6.070569 3.412236 1.222726 2.248388 4.530663 21 22 23 21 H 0.000000 22 O 4.538372 0.000000 23 O 2.911688 4.437526 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300638 0.715912 -0.647264 2 6 0 1.358176 1.345227 0.169420 3 6 0 1.379442 -1.356832 0.103986 4 6 0 2.308727 -0.678954 -0.682228 5 6 0 -0.293119 0.707686 -1.103114 6 6 0 -0.298366 -0.703040 -1.104193 7 1 0 1.236967 -2.444078 -0.013318 8 1 0 1.192965 2.434082 0.097194 9 6 0 0.967591 -0.798545 1.425188 10 1 0 -0.039031 -1.198103 1.724851 11 1 0 1.697900 -1.180225 2.192530 12 6 0 0.948831 0.723325 1.457378 13 1 0 -0.071271 1.086947 1.759535 14 1 0 1.660830 1.089206 2.249302 15 1 0 2.906939 1.296948 -1.356902 16 1 0 2.915355 -1.215522 -1.425805 17 6 0 -1.429899 -1.132739 -0.246992 18 6 0 -1.416372 1.142650 -0.238418 19 8 0 -2.095675 0.006613 0.243837 20 1 0 0.053079 -1.347671 -1.915501 21 1 0 0.075295 1.357490 -1.900153 22 8 0 -1.891974 -2.201088 0.115584 23 8 0 -1.835216 2.236075 0.113789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199533 0.8837581 0.6778344 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 470.7878452274 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=899367. SCF Done: E(RAM1) = -0.500417820160E-01 A.U. after 16 cycles Convg = 0.3429D-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 6 0.001181289 -0.003352263 -0.003109445 2 6 -0.001482269 -0.001577622 0.003614370 3 6 0.002467482 0.002243752 -0.002135586 4 6 0.000207562 0.000996175 -0.000216705 5 6 0.000623558 0.002695588 0.003454959 6 6 -0.002581676 -0.000291626 0.005105825 7 1 -0.000631367 -0.000195722 -0.000032888 8 1 -0.000667832 0.000748489 0.000367618 9 6 -0.000934927 -0.000421239 0.001451870 10 1 -0.000315541 0.000546719 0.000168219 11 1 -0.000040599 -0.000293188 0.000190292 12 6 0.000262477 0.001720232 -0.000162017 13 1 0.000095071 -0.000244635 0.000115899 14 1 0.000047672 0.000219428 0.000118105 15 1 -0.000146053 0.000025853 -0.000210036 16 1 0.000175429 -0.000007337 0.000071556 17 6 0.000364252 0.000459259 -0.002260524 18 6 -0.000569056 -0.006677383 -0.003420916 19 8 0.001968078 -0.006279117 -0.001615577 20 1 0.000440405 -0.000766720 -0.000245254 21 1 0.000020462 0.000564481 0.000358917 22 8 -0.000312813 0.004878667 -0.000288293 23 8 -0.000171607 0.005008207 -0.001320391 ------------------------------------------------------------------- Cartesian Forces: Max 0.006677383 RMS 0.002006969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005661911 RMS 0.001001651 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 23 24 27 28 29 32 33 34 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 --- -0.04928 -0.00088 0.00206 0.00321 0.00614 Eigenvalues --- 0.00821 0.00911 0.00977 0.01176 0.01297 Eigenvalues --- 0.01555 0.01772 0.01807 0.01953 0.02242 Eigenvalues --- 0.02318 0.02509 0.02720 0.03232 0.03388 Eigenvalues --- 0.03541 0.03769 0.04770 0.04832 0.05612 Eigenvalues --- 0.05929 0.06326 0.06437 0.06694 0.07418 Eigenvalues --- 0.07541 0.08208 0.09867 0.09972 0.10250 Eigenvalues --- 0.10385 0.11022 0.11383 0.15377 0.18360 Eigenvalues --- 0.22982 0.25272 0.25913 0.26623 0.27540 Eigenvalues --- 0.28197 0.29424 0.30766 0.32260 0.32365 Eigenvalues --- 0.32694 0.33161 0.33707 0.34831 0.36249 Eigenvalues --- 0.36670 0.38278 0.38355 0.44321 0.53263 Eigenvalues --- 0.70285 0.88459 1.16690 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.43083 -0.42692 -0.22953 -0.22100 -0.18243 D64 R12 D67 D83 D56 1 -0.16280 -0.16113 0.15192 0.13844 -0.13765 RFO step: Lambda0=8.443208515D-06 Lambda=-9.33069990D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05952196 RMS(Int)= 0.00230384 Iteration 2 RMS(Cart)= 0.00254480 RMS(Int)= 0.00071283 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00071281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 -0.00370 0.00000 -0.02227 -0.02203 2.61767 R2 2.63679 0.00189 0.00000 0.00612 0.00645 2.64324 R3 2.07766 -0.00012 0.00000 0.00038 0.00038 2.07804 R4 4.11968 0.00015 0.00000 0.00042 -0.00065 4.11903 R5 2.08566 -0.00044 0.00000 -0.00621 -0.00520 2.08046 R6 2.81129 0.00111 0.00000 0.00608 0.00623 2.81752 R7 4.60142 -0.00005 0.00000 0.01893 0.01894 4.62037 R8 2.63291 0.00017 0.00000 0.00804 0.00812 2.64103 R9 4.09778 0.00031 0.00000 -0.00777 -0.00893 4.08885 R10 2.08399 -0.00016 0.00000 -0.00383 -0.00288 2.08111 R11 2.81999 -0.00196 0.00000 -0.01138 -0.01143 2.80856 R12 4.56581 0.00014 0.00000 -0.04994 -0.04995 4.51586 R13 2.07768 -0.00002 0.00000 -0.00046 -0.00046 2.07721 R14 2.66590 0.00033 0.00000 -0.01859 -0.01900 2.64691 R15 4.86568 -0.00025 0.00000 -0.05749 -0.05730 4.80838 R16 2.80202 0.00566 0.00000 0.04262 0.04268 2.84469 R17 2.06426 0.00012 0.00000 0.00404 0.00464 2.06889 R18 4.84687 0.00009 0.00000 -0.03170 -0.03160 4.81527 R19 2.80279 0.00404 0.00000 0.04039 0.04037 2.84317 R20 2.06775 -0.00076 0.00000 -0.00206 -0.00136 2.06639 R21 2.12351 0.00007 0.00000 0.00004 0.00004 2.12356 R22 2.12781 -0.00007 0.00000 0.00141 0.00141 2.12921 R23 2.87678 0.00019 0.00000 0.00122 0.00130 2.87808 R24 2.12468 -0.00004 0.00000 0.00040 0.00040 2.12508 R25 2.12790 0.00000 0.00000 -0.00041 -0.00041 2.12749 R26 2.66062 0.00471 0.00000 0.00668 0.00658 2.66720 R27 2.30387 0.00435 0.00000 0.00225 0.00225 2.30612 R28 2.66217 -0.00096 0.00000 0.00408 0.00410 2.66627 R29 2.31062 -0.00394 0.00000 -0.01053 -0.01053 2.30008 A1 2.05888 0.00032 0.00000 0.00585 0.00557 2.06445 A2 2.10754 -0.00024 0.00000 0.00137 0.00148 2.10902 A3 2.10474 -0.00010 0.00000 -0.00529 -0.00526 2.09948 A4 1.60884 0.00036 0.00000 -0.00973 -0.01021 1.59863 A5 2.10273 -0.00008 0.00000 0.01527 0.01436 2.11708 A6 2.09842 -0.00051 0.00000 0.00016 -0.00042 2.09800 A7 1.43116 0.00016 0.00000 -0.03499 -0.03463 1.39653 A8 1.74638 -0.00047 0.00000 -0.01446 -0.01467 1.73171 A9 2.01295 0.00065 0.00000 0.00632 0.00621 2.01917 A10 1.43088 0.00002 0.00000 -0.00177 -0.00119 1.42969 A11 2.20554 -0.00037 0.00000 -0.00995 -0.01137 2.19417 A12 1.62580 -0.00034 0.00000 0.01495 0.01381 1.63960 A13 2.10113 0.00011 0.00000 -0.00082 -0.00026 2.10087 A14 2.09631 -0.00068 0.00000 -0.02408 -0.02404 2.07228 A15 1.46323 -0.00001 0.00000 0.04633 0.04619 1.50943 A16 1.73853 0.00019 0.00000 -0.01110 -0.01079 1.72775 A17 2.01237 0.00064 0.00000 0.02789 0.02757 2.03994 A18 1.41406 -0.00011 0.00000 -0.04375 -0.04305 1.37102 A19 2.19826 0.00002 0.00000 -0.01235 -0.01290 2.18536 A20 2.05824 0.00020 0.00000 0.00752 0.00712 2.06536 A21 2.10367 -0.00016 0.00000 -0.00755 -0.00746 2.09621 A22 2.10854 -0.00006 0.00000 0.00093 0.00113 2.10967 A23 1.87099 0.00011 0.00000 -0.00436 -0.00570 1.86529 A24 1.71895 0.00029 0.00000 -0.01873 -0.01832 1.70063 A25 2.30905 0.00005 0.00000 -0.00005 -0.00316 2.30589 A26 1.86604 0.00019 0.00000 0.00842 0.00835 1.87439 A27 2.20875 -0.00041 0.00000 0.00498 0.00581 2.21456 A28 1.53947 0.00021 0.00000 -0.05142 -0.05056 1.48891 A29 1.31464 0.00003 0.00000 0.03109 0.03170 1.34634 A30 2.10191 0.00011 0.00000 -0.00836 -0.00896 2.09295 A31 1.87360 0.00014 0.00000 0.01524 0.01377 1.88736 A32 1.75273 -0.00026 0.00000 0.03868 0.03934 1.79207 A33 2.31346 0.00010 0.00000 0.01767 0.01403 2.32749 A34 1.86723 0.00003 0.00000 -0.00466 -0.00568 1.86155 A35 2.20000 -0.00004 0.00000 -0.00544 -0.00427 2.19573 A36 1.58501 -0.00003 0.00000 0.06405 0.06479 1.64979 A37 1.29032 -0.00005 0.00000 -0.05101 -0.05028 1.24004 A38 2.09773 -0.00001 0.00000 -0.00336 -0.00378 2.09395 A39 1.92869 -0.00059 0.00000 -0.00413 -0.00382 1.92488 A40 1.87291 0.00006 0.00000 -0.00319 -0.00270 1.87021 A41 1.97809 0.00031 0.00000 0.00432 0.00290 1.98099 A42 1.85329 0.00015 0.00000 0.00354 0.00332 1.85661 A43 1.91642 0.00022 0.00000 0.00848 0.00869 1.92511 A44 1.90970 -0.00015 0.00000 -0.00950 -0.00881 1.90089 A45 1.97819 0.00030 0.00000 0.00742 0.00645 1.98464 A46 1.92529 -0.00016 0.00000 -0.00644 -0.00601 1.91928 A47 1.87450 -0.00005 0.00000 0.00216 0.00232 1.87682 A48 1.91790 -0.00013 0.00000 0.00114 0.00098 1.91888 A49 1.90912 -0.00003 0.00000 -0.00360 -0.00283 1.90629 A50 1.85417 0.00005 0.00000 -0.00122 -0.00139 1.85279 A51 1.90477 -0.00070 0.00000 -0.00118 -0.00241 1.90235 A52 2.36730 -0.00216 0.00000 -0.02766 -0.02716 2.34013 A53 2.01112 0.00286 0.00000 0.02876 0.02918 2.04030 A54 1.90536 0.00004 0.00000 -0.00958 -0.01071 1.89465 A55 2.33201 0.00383 0.00000 0.05544 0.05555 2.38756 A56 2.04581 -0.00388 0.00000 -0.04595 -0.04576 2.00005 A57 1.88096 0.00046 0.00000 0.00433 0.00252 1.88348 D1 -1.19927 0.00021 0.00000 0.00445 0.00501 -1.19426 D2 -2.95247 0.00011 0.00000 0.04452 0.04529 -2.90719 D3 0.59796 -0.00021 0.00000 -0.01835 -0.01836 0.57960 D4 -1.63035 0.00026 0.00000 0.01541 0.01625 -1.61411 D5 1.77727 0.00007 0.00000 0.01710 0.01726 1.79452 D6 0.02406 -0.00004 0.00000 0.05717 0.05753 0.08160 D7 -2.70869 -0.00036 0.00000 -0.00570 -0.00612 -2.71480 D8 1.34619 0.00011 0.00000 0.02806 0.02849 1.37468 D9 -0.00437 -0.00001 0.00000 -0.01126 -0.01113 -0.01550 D10 2.96781 -0.00015 0.00000 -0.00520 -0.00570 2.96211 D11 -2.98118 0.00015 0.00000 -0.02455 -0.02397 -3.00515 D12 -0.00900 0.00000 0.00000 -0.01849 -0.01854 -0.02754 D13 1.06835 -0.00010 0.00000 0.07143 0.07083 1.13919 D14 3.00118 0.00024 0.00000 0.07208 0.07135 3.07253 D15 -1.04750 0.00041 0.00000 0.07571 0.07556 -0.97194 D16 0.88532 0.00075 0.00000 0.07636 0.07608 0.96140 D17 -0.56373 -0.00009 0.00000 0.06867 0.06822 -0.49551 D18 -2.72263 -0.00002 0.00000 0.06666 0.06684 -2.65580 D19 1.54700 0.00003 0.00000 0.07027 0.07033 1.61733 D20 1.15570 -0.00009 0.00000 0.04825 0.04704 1.20275 D21 -1.00320 -0.00002 0.00000 0.04624 0.04566 -0.95754 D22 -3.01676 0.00003 0.00000 0.04985 0.04915 -2.96760 D23 2.96666 -0.00025 0.00000 0.00677 0.00605 2.97270 D24 0.80775 -0.00018 0.00000 0.00476 0.00466 0.81241 D25 -1.20580 -0.00013 0.00000 0.00837 0.00816 -1.19765 D26 1.23820 -0.00059 0.00000 0.00996 0.00943 1.24763 D27 -0.92071 -0.00052 0.00000 0.00795 0.00805 -0.91266 D28 -2.93427 -0.00047 0.00000 0.01156 0.01154 -2.92272 D29 1.20243 -0.00022 0.00000 -0.01878 -0.01941 1.18302 D30 -1.76926 -0.00007 0.00000 -0.02400 -0.02402 -1.79328 D31 2.96696 -0.00047 0.00000 -0.02499 -0.02577 2.94119 D32 -0.00473 -0.00032 0.00000 -0.03021 -0.03038 -0.03511 D33 -0.59553 -0.00011 0.00000 -0.01027 -0.01044 -0.60597 D34 2.71597 0.00004 0.00000 -0.01549 -0.01505 2.70092 D35 1.64401 -0.00031 0.00000 -0.00252 -0.00389 1.64011 D36 -1.32768 -0.00016 0.00000 -0.00774 -0.00851 -1.33619 D37 -1.01238 0.00051 0.00000 0.09188 0.09150 -0.92088 D38 -2.96072 0.00053 0.00000 0.07626 0.07612 -2.88460 D39 1.10397 -0.00023 0.00000 0.06873 0.06812 1.17209 D40 -0.84437 -0.00021 0.00000 0.05311 0.05274 -0.79163 D41 2.73822 -0.00013 0.00000 0.07104 0.07036 2.80858 D42 -1.53158 -0.00023 0.00000 0.07130 0.07081 -1.46077 D43 0.57872 -0.00019 0.00000 0.05987 0.05971 0.63843 D44 1.00405 0.00033 0.00000 0.06657 0.06682 1.07087 D45 3.01744 0.00023 0.00000 0.06683 0.06726 3.08471 D46 -1.15545 0.00027 0.00000 0.05540 0.05617 -1.09928 D47 -0.80384 0.00011 0.00000 0.07917 0.07927 -0.72457 D48 1.20955 0.00001 0.00000 0.07944 0.07972 1.28927 D49 -2.96334 0.00005 0.00000 0.06801 0.06862 -2.89472 D50 0.89686 0.00048 0.00000 0.03469 0.03487 0.93174 D51 2.91025 0.00038 0.00000 0.03495 0.03532 2.94558 D52 -1.26264 0.00042 0.00000 0.02352 0.02422 -1.23841 D53 -0.03349 0.00044 0.00000 -0.08704 -0.08703 -0.12051 D54 -0.04075 0.00016 0.00000 -0.14021 -0.14077 -0.18152 D55 1.83532 0.00022 0.00000 -0.03907 -0.03909 1.79623 D56 -1.81639 0.00019 0.00000 -0.06675 -0.06667 -1.88306 D57 -0.05740 0.00051 0.00000 -0.13393 -0.13370 -0.19110 D58 -0.06466 0.00024 0.00000 -0.18710 -0.18745 -0.25210 D59 1.81140 0.00030 0.00000 -0.08596 -0.08576 1.72564 D60 -1.84031 0.00027 0.00000 -0.11364 -0.11334 -1.95365 D61 -1.86281 0.00000 0.00000 -0.06772 -0.06757 -1.93038 D62 -1.87007 -0.00027 0.00000 -0.12090 -0.12132 -1.99139 D63 0.00600 -0.00022 0.00000 -0.01976 -0.01963 -0.01364 D64 2.63747 -0.00025 0.00000 -0.04743 -0.04721 2.59026 D65 1.76416 0.00016 0.00000 -0.07611 -0.07629 1.68787 D66 1.75690 -0.00012 0.00000 -0.12928 -0.13004 1.62686 D67 -2.65022 -0.00006 0.00000 -0.02814 -0.02835 -2.67857 D68 -0.01875 -0.00009 0.00000 -0.05581 -0.05593 -0.07468 D69 -1.95803 0.00022 0.00000 -0.03024 -0.02924 -1.98727 D70 1.18113 0.00002 0.00000 -0.07765 -0.07758 1.10355 D71 -0.02122 0.00050 0.00000 -0.03979 -0.04018 -0.06141 D72 3.11794 0.00030 0.00000 -0.08720 -0.08853 3.02941 D73 -2.35939 0.00032 0.00000 -0.02166 -0.01982 -2.37921 D74 0.77977 0.00012 0.00000 -0.06908 -0.06817 0.71161 D75 2.67071 0.00018 0.00000 -0.02797 -0.02772 2.64300 D76 -0.47331 -0.00002 0.00000 -0.07538 -0.07606 -0.54937 D77 1.96437 -0.00011 0.00000 0.10396 0.10310 2.06747 D78 -1.17362 -0.00012 0.00000 0.13263 0.13174 -1.04188 D79 0.01110 -0.00018 0.00000 0.07318 0.07364 0.08474 D80 -3.12689 -0.00018 0.00000 0.10185 0.10228 -3.02461 D81 2.37353 -0.00007 0.00000 0.11978 0.11884 2.49237 D82 -0.76446 -0.00007 0.00000 0.14845 0.14748 -0.61698 D83 -2.65618 -0.00014 0.00000 0.09960 0.09941 -2.55677 D84 0.48901 -0.00014 0.00000 0.12827 0.12805 0.61706 D85 -0.01021 -0.00014 0.00000 -0.08769 -0.08785 -0.09806 D86 2.15273 -0.00022 0.00000 -0.08986 -0.09029 2.06244 D87 -2.10129 -0.00025 0.00000 -0.09276 -0.09303 -2.19432 D88 -2.17641 0.00025 0.00000 -0.09191 -0.09167 -2.26808 D89 -0.01347 0.00017 0.00000 -0.09408 -0.09411 -0.10758 D90 2.01570 0.00014 0.00000 -0.09698 -0.09686 1.91884 D91 2.07919 0.00003 0.00000 -0.09556 -0.09551 1.98367 D92 -2.04105 -0.00005 0.00000 -0.09772 -0.09795 -2.13900 D93 -0.01189 -0.00008 0.00000 -0.10063 -0.10070 -0.11259 D94 -0.02434 0.00048 0.00000 -0.09800 -0.09917 -0.12352 D95 3.11446 0.00047 0.00000 -0.12028 -0.12236 2.99211 D96 0.02812 -0.00061 0.00000 0.08545 0.08631 0.11443 D97 -3.11150 -0.00046 0.00000 0.12390 0.12256 -2.98894 Item Value Threshold Converged? Maximum Force 0.005662 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.297554 0.001800 NO RMS Displacement 0.059605 0.001200 NO Predicted change in Energy=-7.022598D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831402 -0.708225 1.273326 2 6 0 1.173308 -1.318391 0.077663 3 6 0 1.171438 1.398509 0.172665 4 6 0 0.819572 0.689528 1.324509 5 6 0 -0.660595 -0.621871 -0.872462 6 6 0 -0.584454 0.775654 -0.927606 7 1 0 0.995284 2.483872 0.111331 8 1 0 0.991734 -2.391324 -0.089351 9 6 0 2.217250 0.835940 -0.721013 10 1 0 2.150714 1.303053 -1.740898 11 1 0 3.215736 1.140205 -0.296784 12 6 0 2.169610 -0.682345 -0.831076 13 1 0 1.965970 -0.983587 -1.895212 14 1 0 3.181131 -1.104534 -0.574066 15 1 0 0.439149 -1.297410 2.114890 16 1 0 0.393735 1.205715 2.196566 17 6 0 -0.229553 1.132657 -2.345432 18 6 0 -0.373793 -1.143104 -2.255260 19 8 0 -0.212524 -0.043853 -3.124950 20 1 0 -1.166162 1.472582 -0.318001 21 1 0 -1.256523 -1.220527 -0.175978 22 8 0 0.058072 2.174563 -2.911954 23 8 0 -0.210425 -2.230367 -2.777400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385212 0.000000 3 C 2.401126 2.718561 0.000000 4 C 1.398740 2.389872 1.397572 0.000000 5 C 2.614941 2.179697 2.920714 2.955899 0.000000 6 C 3.008430 2.912957 2.163724 2.655321 1.400684 7 H 3.400967 3.806577 1.101275 2.173096 3.654507 8 H 2.171501 1.100930 3.803127 3.394155 2.544487 9 C 2.877918 2.523656 1.486225 2.481754 3.229572 10 H 3.856341 3.336833 2.151700 3.397803 3.516101 11 H 3.401028 3.218138 2.113352 2.928020 4.296772 12 C 2.493988 1.490965 2.516703 2.889841 2.831153 13 H 3.376789 2.152358 3.252964 3.805279 2.841777 14 H 3.015153 2.121753 3.295709 3.521393 3.883408 15 H 1.099650 2.165576 3.402420 2.171945 3.254237 16 H 2.169584 3.386532 2.176733 1.099214 3.724328 17 C 4.196413 3.721162 2.893832 3.842589 2.331053 18 C 3.754003 2.804778 3.839577 4.194926 1.505347 19 O 4.569027 3.715066 3.856167 4.626095 2.368243 20 H 3.358348 3.663223 2.389689 2.693353 2.224806 21 H 2.592753 2.444993 3.588300 3.195299 1.094811 22 O 5.140533 4.730993 3.369973 4.553332 3.534976 23 O 4.450922 3.301183 4.876594 5.139293 2.533516 6 7 8 9 10 6 C 0.000000 7 H 2.548131 0.000000 8 H 3.635490 4.879326 0.000000 9 C 2.809957 2.213974 3.509432 0.000000 10 H 2.901850 2.481956 4.209424 1.123737 0.000000 11 H 3.869402 2.627244 4.178624 1.126730 1.801736 12 C 3.117683 3.506009 2.204122 1.523014 2.184018 13 H 3.245898 4.122101 2.488371 2.180037 2.299275 14 H 4.223710 4.257271 2.585388 2.171658 2.867007 15 H 3.821274 4.315278 2.522038 3.969278 4.955699 16 H 3.301857 2.518680 4.303686 3.460377 4.312780 17 C 1.504539 3.059688 4.358885 2.951884 2.461740 18 C 2.342792 4.542035 2.848487 3.603336 3.552659 19 O 2.374499 4.280387 4.021905 3.529412 3.051991 20 H 1.093486 2.424640 4.431542 3.466296 3.613176 21 H 2.236372 4.344624 2.536322 4.073477 4.519590 22 O 2.511458 3.180297 5.448498 3.354725 2.551481 23 O 3.549337 5.658847 2.949017 4.418661 4.374285 11 12 13 14 15 11 H 0.000000 12 C 2.168302 0.000000 13 H 2.937240 1.124546 0.000000 14 H 2.262064 1.125821 1.799075 0.000000 15 H 4.412207 3.471528 4.302393 3.845276 0.000000 16 H 3.766269 3.985614 4.899757 4.558863 2.504870 17 C 4.008369 3.368009 3.082451 4.446968 5.123169 18 C 4.683358 2.951186 2.372671 3.932605 4.447797 19 O 4.599291 3.368100 2.672301 4.375951 5.426970 20 H 4.394537 4.004289 4.281427 5.060242 4.021049 21 H 5.058532 3.529473 3.660105 4.456983 2.851191 22 O 4.228457 4.117107 3.827238 5.096243 6.121191 23 O 5.408584 3.442255 2.658836 4.198193 5.022634 16 17 18 19 20 16 H 0.000000 17 C 4.585147 0.000000 18 C 5.091642 2.282110 0.000000 19 O 5.499774 1.411423 1.410930 0.000000 20 H 2.971118 2.259041 3.350021 3.329860 0.000000 21 H 3.773456 3.361351 2.260227 3.342295 2.698365 22 O 5.210404 1.220345 3.409497 2.244985 2.952985 23 O 6.075526 3.390707 1.217152 2.213965 4.546858 21 22 23 21 H 0.000000 22 O 4.554159 0.000000 23 O 2.980184 4.415156 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.251079 0.897901 -0.564891 2 6 0 1.259349 1.390717 0.267223 3 6 0 1.489233 -1.305739 0.008667 4 6 0 2.367142 -0.488569 -0.708772 5 6 0 -0.303092 0.718622 -1.095915 6 6 0 -0.249487 -0.680870 -1.117428 7 1 0 1.420402 -2.381587 -0.216317 8 1 0 0.977475 2.454859 0.253175 9 6 0 1.056417 -0.873472 1.363172 10 1 0 0.120333 -1.416990 1.665034 11 1 0 1.857959 -1.195338 2.086674 12 6 0 0.856409 0.631393 1.485437 13 1 0 -0.215313 0.856379 1.741164 14 1 0 1.471544 1.018427 2.345254 15 1 0 2.835017 1.572999 -1.207145 16 1 0 3.024091 -0.909436 -1.483085 17 6 0 -1.388462 -1.169287 -0.264304 18 6 0 -1.483459 1.110786 -0.247970 19 8 0 -2.158004 -0.061956 0.152515 20 1 0 0.114632 -1.294466 -1.946060 21 1 0 0.066492 1.402312 -1.867009 22 8 0 -1.738085 -2.267268 0.137498 23 8 0 -1.954338 2.142219 0.194613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282006 0.8787309 0.6744432 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 470.5359506201 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=899367. SCF Done: E(RAM1) = -0.481240627306E-01 A.U. after 15 cycles Convg = 0.9325D-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 6 0.000286967 0.003157029 0.006600186 2 6 0.002122118 -0.001571162 -0.007324838 3 6 -0.001399665 -0.004047084 0.006348082 4 6 0.000453372 0.003202524 -0.002432430 5 6 -0.000001024 -0.012843913 -0.012089016 6 6 -0.001745481 0.004842054 -0.010522310 7 1 0.000950517 0.000183321 -0.000363576 8 1 0.001115410 -0.001469902 0.001110717 9 6 0.002173901 -0.000448165 -0.001468041 10 1 0.000001488 -0.000451209 -0.000174124 11 1 0.000093563 0.000176543 -0.000300826 12 6 -0.000062991 -0.000069076 -0.000098605 13 1 0.000784009 0.000031610 0.000041983 14 1 -0.000093900 0.000217266 0.000298875 15 1 -0.000994331 0.000164135 -0.000045527 16 1 -0.000130078 0.000251895 -0.000177524 17 6 -0.001928218 -0.003355987 0.007887695 18 6 -0.001658615 0.012857612 0.008901128 19 8 0.003622401 0.007331854 0.004982189 20 1 0.000703455 0.000385993 -0.000367862 21 1 0.001036262 0.001355910 -0.001307217 22 8 -0.002523623 -0.001994149 -0.001065971 23 8 -0.002805538 -0.007907099 0.001567015 ------------------------------------------------------------------- Cartesian Forces: Max 0.012857612 RMS 0.004097656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014231715 RMS 0.001815080 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 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 --- -0.04923 -0.00237 0.00246 0.00602 0.00624 Eigenvalues --- 0.00824 0.00912 0.00995 0.01179 0.01298 Eigenvalues --- 0.01551 0.01772 0.01806 0.01960 0.02240 Eigenvalues --- 0.02314 0.02504 0.02720 0.03232 0.03389 Eigenvalues --- 0.03539 0.03761 0.04700 0.04807 0.05622 Eigenvalues --- 0.05922 0.06316 0.06435 0.06690 0.07389 Eigenvalues --- 0.07531 0.08260 0.09888 0.09994 0.10247 Eigenvalues --- 0.10429 0.10990 0.11453 0.15360 0.18327 Eigenvalues --- 0.22953 0.25186 0.25851 0.27135 0.27591 Eigenvalues --- 0.28266 0.29404 0.30746 0.32258 0.32364 Eigenvalues --- 0.32656 0.33154 0.33625 0.35032 0.36263 Eigenvalues --- 0.36671 0.38270 0.38424 0.44304 0.53324 Eigenvalues --- 0.70271 0.88470 1.16727 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.43045 -0.42734 -0.22882 -0.21964 -0.18123 D64 R12 D67 D56 D83 1 -0.16179 -0.16003 0.15304 -0.13662 0.13640 RFO step: Lambda0=6.203005791D-06 Lambda=-3.96208536D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07137053 RMS(Int)= 0.00344289 Iteration 2 RMS(Cart)= 0.00368336 RMS(Int)= 0.00080313 Iteration 3 RMS(Cart)= 0.00001304 RMS(Int)= 0.00080301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61767 0.00695 0.00000 0.02909 0.02927 2.64694 R2 2.64324 0.00006 0.00000 -0.00161 -0.00124 2.64199 R3 2.07804 0.00023 0.00000 0.00013 0.00013 2.07816 R4 4.11903 0.00102 0.00000 0.00429 0.00334 4.12237 R5 2.08046 0.00098 0.00000 0.00810 0.00920 2.08966 R6 2.81752 0.00002 0.00000 -0.00403 -0.00406 2.81345 R7 4.62037 0.00048 0.00000 0.03595 0.03588 4.65625 R8 2.64103 -0.00360 0.00000 -0.02346 -0.02331 2.61772 R9 4.08885 0.00140 0.00000 -0.00243 -0.00368 4.08517 R10 2.08111 0.00022 0.00000 0.00370 0.00461 2.08572 R11 2.80856 0.00312 0.00000 0.01678 0.01699 2.82555 R12 4.51586 0.00060 0.00000 -0.01005 -0.00978 4.50607 R13 2.07721 0.00003 0.00000 0.00069 0.00069 2.07790 R14 2.64691 0.00366 0.00000 0.03153 0.03076 2.67767 R15 4.80838 0.00107 0.00000 0.05713 0.05699 4.86537 R16 2.84469 -0.01423 0.00000 -0.07664 -0.07692 2.76777 R17 2.06889 -0.00254 0.00000 -0.00460 -0.00373 2.06516 R18 4.81527 0.00044 0.00000 -0.02017 -0.02020 4.79507 R19 2.84317 -0.01032 0.00000 -0.06069 -0.06048 2.78269 R20 2.06639 -0.00070 0.00000 0.00062 0.00125 2.06764 R21 2.12356 -0.00003 0.00000 -0.00236 -0.00236 2.12120 R22 2.12921 0.00002 0.00000 0.00063 0.00063 2.12984 R23 2.87808 -0.00024 0.00000 -0.00028 0.00004 2.87811 R24 2.12508 -0.00019 0.00000 0.00060 0.00060 2.12568 R25 2.12749 -0.00010 0.00000 -0.00038 -0.00038 2.12711 R26 2.66720 -0.00582 0.00000 -0.00508 -0.00480 2.66240 R27 2.30612 -0.00180 0.00000 0.00172 0.00172 2.30784 R28 2.66627 0.00115 0.00000 -0.00054 -0.00055 2.66573 R29 2.30008 0.00601 0.00000 0.01268 0.01268 2.31276 A1 2.06445 -0.00072 0.00000 0.00220 0.00141 2.06586 A2 2.10902 0.00056 0.00000 -0.00575 -0.00554 2.10349 A3 2.09948 0.00012 0.00000 -0.00062 -0.00054 2.09894 A4 1.59863 -0.00066 0.00000 -0.01631 -0.01740 1.58122 A5 2.11708 0.00018 0.00000 -0.02176 -0.02101 2.09607 A6 2.09800 -0.00066 0.00000 0.00516 0.00478 2.10278 A7 1.39653 -0.00010 0.00000 -0.05319 -0.05287 1.34366 A8 1.73171 0.00120 0.00000 0.00349 0.00386 1.73557 A9 2.01917 0.00038 0.00000 0.01154 0.01122 2.03038 A10 1.42969 -0.00002 0.00000 0.05777 0.05790 1.48760 A11 2.19417 0.00054 0.00000 0.00273 0.00071 2.19488 A12 1.63960 0.00065 0.00000 0.01803 0.01749 1.65710 A13 2.10087 -0.00025 0.00000 0.00498 0.00491 2.10577 A14 2.07228 0.00090 0.00000 0.00065 0.00014 2.07241 A15 1.50943 0.00008 0.00000 0.04310 0.04319 1.55262 A16 1.72775 0.00016 0.00000 0.01005 0.00981 1.73755 A17 2.03994 -0.00075 0.00000 -0.01211 -0.01156 2.02838 A18 1.37102 0.00002 0.00000 -0.03018 -0.02991 1.34110 A19 2.18536 -0.00005 0.00000 0.00176 0.00026 2.18562 A20 2.06536 0.00035 0.00000 -0.00893 -0.00954 2.05583 A21 2.09621 0.00017 0.00000 0.00596 0.00618 2.10240 A22 2.10967 -0.00049 0.00000 0.00487 0.00513 2.11479 A23 1.86529 -0.00042 0.00000 -0.01203 -0.01416 1.85113 A24 1.70063 0.00050 0.00000 -0.01318 -0.01204 1.68859 A25 2.30589 -0.00025 0.00000 -0.02078 -0.02356 2.28233 A26 1.87439 -0.00015 0.00000 -0.00370 -0.00523 1.86916 A27 2.21456 -0.00019 0.00000 -0.02618 -0.02447 2.19010 A28 1.48891 0.00067 0.00000 -0.02550 -0.02410 1.46481 A29 1.34634 0.00012 0.00000 0.04879 0.04907 1.39540 A30 2.09295 0.00013 0.00000 0.03368 0.03370 2.12665 A31 1.88736 -0.00055 0.00000 -0.00878 -0.01042 1.87694 A32 1.79207 0.00061 0.00000 0.02530 0.02601 1.81807 A33 2.32749 -0.00045 0.00000 -0.00889 -0.01147 2.31602 A34 1.86155 0.00041 0.00000 0.00544 0.00511 1.86665 A35 2.19573 0.00020 0.00000 -0.00349 -0.00270 2.19303 A36 1.64979 -0.00011 0.00000 0.04126 0.04243 1.69222 A37 1.24004 0.00015 0.00000 -0.02460 -0.02425 1.21579 A38 2.09395 -0.00055 0.00000 -0.00789 -0.00824 2.08571 A39 1.92488 0.00052 0.00000 0.00656 0.00747 1.93235 A40 1.87021 -0.00032 0.00000 -0.00870 -0.00840 1.86181 A41 1.98099 0.00017 0.00000 -0.00862 -0.01069 1.97031 A42 1.85661 -0.00002 0.00000 0.00708 0.00676 1.86337 A43 1.92511 -0.00055 0.00000 0.00533 0.00546 1.93057 A44 1.90089 0.00020 0.00000 -0.00118 -0.00014 1.90075 A45 1.98464 -0.00025 0.00000 -0.00409 -0.00576 1.97888 A46 1.91928 0.00024 0.00000 -0.00071 -0.00039 1.91889 A47 1.87682 0.00019 0.00000 0.00733 0.00802 1.88484 A48 1.91888 0.00010 0.00000 -0.00037 -0.00017 1.91871 A49 1.90629 -0.00015 0.00000 0.00197 0.00282 1.90911 A50 1.85279 -0.00013 0.00000 -0.00397 -0.00425 1.84854 A51 1.90235 -0.00046 0.00000 -0.00066 -0.00219 1.90016 A52 2.34013 0.00212 0.00000 0.01749 0.01821 2.35835 A53 2.04030 -0.00166 0.00000 -0.01639 -0.01571 2.02460 A54 1.89465 -0.00028 0.00000 0.01221 0.00991 1.90456 A55 2.38756 -0.00597 0.00000 -0.06401 -0.06292 2.32464 A56 2.00005 0.00625 0.00000 0.05240 0.05352 2.05356 A57 1.88348 0.00060 0.00000 0.00108 -0.00152 1.88197 D1 -1.19426 -0.00055 0.00000 0.00942 0.00970 -1.18456 D2 -2.90719 0.00007 0.00000 -0.01051 -0.00998 -2.91717 D3 0.57960 0.00036 0.00000 0.00447 0.00441 0.58400 D4 -1.61411 -0.00009 0.00000 0.03162 0.03304 -1.58106 D5 1.79452 -0.00086 0.00000 -0.02153 -0.02164 1.77288 D6 0.08160 -0.00023 0.00000 -0.04146 -0.04132 0.04028 D7 -2.71480 0.00006 0.00000 -0.02648 -0.02693 -2.74174 D8 1.37468 -0.00039 0.00000 0.00067 0.00171 1.37638 D9 -0.01550 -0.00017 0.00000 -0.04015 -0.04013 -0.05563 D10 2.96211 -0.00002 0.00000 -0.02679 -0.02712 2.93499 D11 -3.00515 0.00009 0.00000 -0.00892 -0.00842 -3.01358 D12 -0.02754 0.00024 0.00000 0.00445 0.00459 -0.02295 D13 1.13919 -0.00069 0.00000 0.07527 0.07600 1.21519 D14 3.07253 -0.00078 0.00000 0.06329 0.06262 3.13514 D15 -0.97194 -0.00004 0.00000 0.07290 0.07420 -0.89774 D16 0.96140 -0.00013 0.00000 0.06093 0.06081 1.02221 D17 -0.49551 0.00019 0.00000 0.07939 0.07936 -0.41615 D18 -2.65580 0.00006 0.00000 0.08340 0.08406 -2.57174 D19 1.61733 -0.00002 0.00000 0.08444 0.08488 1.70221 D20 1.20275 -0.00001 0.00000 0.06346 0.06226 1.26501 D21 -0.95754 -0.00015 0.00000 0.06748 0.06696 -0.89058 D22 -2.96760 -0.00022 0.00000 0.06851 0.06778 -2.89982 D23 2.97270 0.00048 0.00000 0.09986 0.09933 3.07203 D24 0.81241 0.00035 0.00000 0.10388 0.10403 0.91644 D25 -1.19765 0.00027 0.00000 0.10491 0.10485 -1.09280 D26 1.24763 -0.00011 0.00000 0.00985 0.00904 1.25667 D27 -0.91266 -0.00025 0.00000 0.01386 0.01374 -0.89892 D28 -2.92272 -0.00033 0.00000 0.01490 0.01456 -2.90816 D29 1.18302 0.00070 0.00000 0.01850 0.01795 1.20097 D30 -1.79328 0.00048 0.00000 0.00494 0.00476 -1.78853 D31 2.94119 0.00042 0.00000 0.01702 0.01670 2.95789 D32 -0.03511 0.00020 0.00000 0.00346 0.00350 -0.03161 D33 -0.60597 -0.00003 0.00000 -0.00365 -0.00361 -0.60958 D34 2.70092 -0.00025 0.00000 -0.01721 -0.01681 2.68411 D35 1.64011 0.00029 0.00000 0.02684 0.02606 1.66617 D36 -1.33619 0.00007 0.00000 0.01328 0.01286 -1.32332 D37 -0.92088 -0.00132 0.00000 0.06911 0.06913 -0.85175 D38 -2.88460 -0.00184 0.00000 0.05502 0.05581 -2.82880 D39 1.17209 -0.00022 0.00000 0.07550 0.07517 1.24726 D40 -0.79163 -0.00075 0.00000 0.06141 0.06185 -0.72979 D41 2.80858 0.00052 0.00000 0.09346 0.09305 2.90163 D42 -1.46077 0.00059 0.00000 0.10041 0.10022 -1.36055 D43 0.63843 0.00072 0.00000 0.08772 0.08804 0.72647 D44 1.07087 -0.00055 0.00000 0.06638 0.06677 1.13764 D45 3.08471 -0.00049 0.00000 0.07333 0.07394 -3.12454 D46 -1.09928 -0.00036 0.00000 0.06064 0.06176 -1.03752 D47 -0.72457 0.00019 0.00000 0.07732 0.07729 -0.64728 D48 1.28927 0.00026 0.00000 0.08427 0.08446 1.37373 D49 -2.89472 0.00039 0.00000 0.07158 0.07227 -2.82244 D50 0.93174 -0.00037 0.00000 0.02849 0.02883 0.96057 D51 2.94558 -0.00031 0.00000 0.03543 0.03600 2.98158 D52 -1.23841 -0.00018 0.00000 0.02274 0.02382 -1.21459 D53 -0.12051 -0.00047 0.00000 -0.09749 -0.09742 -0.21794 D54 -0.18152 0.00020 0.00000 -0.13409 -0.13384 -0.31536 D55 1.79623 0.00017 0.00000 -0.07002 -0.07005 1.72618 D56 -1.88306 0.00012 0.00000 -0.08306 -0.08298 -1.96604 D57 -0.19110 -0.00011 0.00000 -0.12636 -0.12575 -0.31685 D58 -0.25210 0.00056 0.00000 -0.16297 -0.16216 -0.41427 D59 1.72564 0.00053 0.00000 -0.09889 -0.09838 1.62727 D60 -1.95365 0.00048 0.00000 -0.11193 -0.11130 -2.06495 D61 -1.93038 -0.00080 0.00000 -0.07654 -0.07657 -2.00695 D62 -1.99139 -0.00013 0.00000 -0.11315 -0.11299 -2.10438 D63 -0.01364 -0.00016 0.00000 -0.04908 -0.04920 -0.06284 D64 2.59026 -0.00021 0.00000 -0.06212 -0.06213 2.52813 D65 1.68787 -0.00039 0.00000 -0.09567 -0.09584 1.59203 D66 1.62686 0.00028 0.00000 -0.13228 -0.13225 1.49461 D67 -2.67857 0.00025 0.00000 -0.06820 -0.06847 -2.74704 D68 -0.07468 0.00021 0.00000 -0.08124 -0.08139 -0.15607 D69 -1.98727 0.00111 0.00000 0.12728 0.12851 -1.85876 D70 1.10355 0.00129 0.00000 0.14601 0.14665 1.25020 D71 -0.06141 0.00080 0.00000 0.10831 0.10750 0.04609 D72 3.02941 0.00099 0.00000 0.12704 0.12564 -3.12813 D73 -2.37921 0.00086 0.00000 0.14001 0.14123 -2.23799 D74 0.71161 0.00105 0.00000 0.15874 0.15937 0.87098 D75 2.64300 0.00033 0.00000 0.10738 0.10757 2.75057 D76 -0.54937 0.00052 0.00000 0.12611 0.12571 -0.42365 D77 2.06747 -0.00061 0.00000 -0.02255 -0.02382 2.04365 D78 -1.04188 -0.00076 0.00000 -0.04043 -0.04149 -1.08337 D79 0.08474 -0.00040 0.00000 -0.02560 -0.02549 0.05925 D80 -3.02461 -0.00055 0.00000 -0.04349 -0.04316 -3.06777 D81 2.49237 -0.00079 0.00000 -0.01121 -0.01216 2.48021 D82 -0.61698 -0.00094 0.00000 -0.02910 -0.02982 -0.64681 D83 -2.55677 -0.00062 0.00000 -0.01476 -0.01521 -2.57198 D84 0.61706 -0.00077 0.00000 -0.03265 -0.03287 0.58419 D85 -0.09806 0.00039 0.00000 -0.10867 -0.10827 -0.20633 D86 2.06244 0.00060 0.00000 -0.11287 -0.11308 1.94936 D87 -2.19432 0.00041 0.00000 -0.11673 -0.11668 -2.31101 D88 -2.26808 0.00000 0.00000 -0.11508 -0.11438 -2.38246 D89 -0.10758 0.00021 0.00000 -0.11928 -0.11919 -0.22677 D90 1.91884 0.00003 0.00000 -0.12314 -0.12280 1.79604 D91 1.98367 0.00023 0.00000 -0.12596 -0.12560 1.85808 D92 -2.13900 0.00043 0.00000 -0.13016 -0.13041 -2.26942 D93 -0.11259 0.00025 0.00000 -0.13402 -0.13401 -0.24660 D94 -0.12352 0.00093 0.00000 0.09459 0.09297 -0.03055 D95 2.99211 0.00113 0.00000 0.10965 0.10750 3.09961 D96 0.11443 -0.00096 0.00000 -0.12357 -0.12337 -0.00894 D97 -2.98894 -0.00075 0.00000 -0.13414 -0.13473 -3.12367 Item Value Threshold Converged? Maximum Force 0.014232 0.000450 NO RMS Force 0.001815 0.000300 NO Maximum Displacement 0.408440 0.001800 NO RMS Displacement 0.071616 0.001200 NO Predicted change in Energy=-3.308098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850028 -0.721139 1.249237 2 6 0 1.201622 -1.306875 0.026431 3 6 0 1.149094 1.397339 0.199470 4 6 0 0.790236 0.673619 1.324783 5 6 0 -0.669301 -0.624883 -0.864255 6 6 0 -0.562420 0.784070 -0.970103 7 1 0 0.957851 2.482943 0.143996 8 1 0 1.054471 -2.391391 -0.131559 9 6 0 2.245621 0.874386 -0.672208 10 1 0 2.260430 1.412236 -1.657339 11 1 0 3.215769 1.119361 -0.153488 12 6 0 2.166252 -0.631662 -0.884695 13 1 0 1.903164 -0.854566 -1.955401 14 1 0 3.181659 -1.086893 -0.715188 15 1 0 0.461651 -1.337892 2.072740 16 1 0 0.335741 1.165620 2.196814 17 6 0 -0.175212 1.082114 -2.359203 18 6 0 -0.434643 -1.176081 -2.200778 19 8 0 -0.129832 -0.122695 -3.088121 20 1 0 -1.153988 1.512561 -0.407514 21 1 0 -1.254119 -1.162075 -0.113451 22 8 0 0.112562 2.094144 -2.979244 23 8 0 -0.426562 -2.315502 -2.647418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400700 0.000000 3 C 2.383150 2.710254 0.000000 4 C 1.398082 2.403604 1.385237 0.000000 5 C 2.604702 2.181464 2.920180 2.933981 0.000000 6 C 3.030864 2.911524 2.161777 2.666154 1.416961 7 H 3.391066 3.799469 1.103715 2.167028 3.650038 8 H 2.176726 1.105798 3.804341 3.403680 2.574642 9 C 2.861002 2.517127 1.495217 2.479199 3.283513 10 H 3.871525 3.368934 2.164030 3.405889 3.655429 11 H 3.309352 3.158446 2.114946 2.875271 4.317562 12 C 2.508808 1.488816 2.515327 2.911867 2.835634 13 H 3.375886 2.150442 3.206738 3.785970 2.803735 14 H 3.070707 2.125779 3.337563 3.602747 3.881438 15 H 1.099717 2.176212 3.385737 2.171079 3.226976 16 H 2.173074 3.401991 2.169015 1.099577 3.685940 17 C 4.162172 3.646119 2.898268 3.830236 2.322247 18 C 3.709442 2.766755 3.859003 4.165490 1.464643 19 O 4.486751 3.588242 3.841147 4.577594 2.342818 20 H 3.427874 3.699517 2.384511 2.735816 2.238795 21 H 2.545345 2.463980 3.524764 3.101239 1.092838 22 O 5.133199 4.667661 3.415283 4.582770 3.532364 23 O 4.399499 3.289039 4.936867 5.117990 2.469167 6 7 8 9 10 6 C 0.000000 7 H 2.537441 0.000000 8 H 3.660744 4.883073 0.000000 9 C 2.825242 2.216303 3.518016 0.000000 10 H 2.972435 2.467374 4.271992 1.122490 0.000000 11 H 3.879947 2.654439 4.122750 1.127062 1.805551 12 C 3.075263 3.495598 2.213575 1.523033 2.187091 13 H 3.120104 4.054634 2.531504 2.180169 2.314060 14 H 4.193282 4.292697 2.562667 2.173621 2.825235 15 H 3.848421 4.308719 2.514006 3.951135 4.971147 16 H 3.313855 2.517226 4.311637 3.458866 4.315060 17 C 1.472535 3.084178 4.305782 2.957961 2.556158 18 C 2.317991 4.563493 2.824201 3.704694 3.775994 19 O 2.344218 4.291735 3.910347 3.531796 3.180646 20 H 1.094147 2.388654 4.493806 3.469103 3.637359 21 H 2.236019 4.271447 2.615556 4.087489 4.621983 22 O 2.491695 3.258881 5.395973 3.370485 2.612617 23 O 3.526924 5.721335 2.920405 4.606235 4.700661 11 12 13 14 15 11 H 0.000000 12 C 2.168463 0.000000 13 H 2.977618 1.124861 0.000000 14 H 2.276890 1.125620 1.796289 0.000000 15 H 4.310377 3.485806 4.305518 3.903074 0.000000 16 H 3.717610 4.009575 4.876357 4.653259 2.509745 17 C 4.045406 3.254789 2.869396 4.321569 5.089612 18 C 4.773464 2.965320 2.372536 3.910572 4.369495 19 O 4.620370 3.222753 2.439624 4.186462 5.334889 20 H 4.394760 3.981129 4.164784 5.064550 4.109384 21 H 5.018611 3.546138 3.668212 4.477038 2.784639 22 O 4.308711 4.004347 3.598528 4.966317 6.117457 23 O 5.593258 3.558819 2.835638 4.273435 4.901483 16 17 18 19 20 16 H 0.000000 17 C 4.585339 0.000000 18 C 5.041416 2.278563 0.000000 19 O 5.459584 1.408882 1.410641 0.000000 20 H 3.020296 2.225394 3.310899 3.302819 0.000000 21 H 3.644605 3.353182 2.242470 3.345593 2.692616 22 O 5.263416 1.221257 3.405850 2.232708 2.925096 23 O 6.013809 3.419071 1.223860 2.256251 4.494485 21 22 23 21 H 0.000000 22 O 4.547917 0.000000 23 O 2.904519 4.454856 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.170708 1.056275 -0.486356 2 6 0 1.146886 1.395838 0.407201 3 6 0 1.576355 -1.224668 -0.135001 4 6 0 2.366309 -0.294301 -0.790191 5 6 0 -0.357548 0.766619 -1.041782 6 6 0 -0.255451 -0.644185 -1.125357 7 1 0 1.565466 -2.280215 -0.457317 8 1 0 0.825006 2.448996 0.507398 9 6 0 1.184813 -0.963276 1.284169 10 1 0 0.359053 -1.654034 1.601905 11 1 0 2.081576 -1.215202 1.918692 12 6 0 0.795750 0.487930 1.533691 13 1 0 -0.305204 0.557438 1.753649 14 1 0 1.319229 0.861512 2.457501 15 1 0 2.687292 1.835143 -1.065911 16 1 0 3.020279 -0.589106 -1.623548 17 6 0 -1.318533 -1.202805 -0.273206 18 6 0 -1.528754 1.065282 -0.214585 19 8 0 -2.090006 -0.144273 0.245721 20 1 0 0.087896 -1.208163 -1.997824 21 1 0 0.020763 1.475026 -1.782953 22 8 0 -1.649710 -2.326281 0.072616 23 8 0 -2.053355 2.109597 0.148777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222680 0.8871339 0.6774827 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1191485431 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=899367. SCF Done: E(RAM1) = -0.476109881153E-01 A.U. after 16 cycles Convg = 0.2777D-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 6 0.000822318 -0.002629709 -0.004549711 2 6 -0.003845713 0.001774372 0.006781070 3 6 0.005108518 0.007159562 -0.012150951 4 6 -0.001521955 -0.007421947 0.007610058 5 6 -0.002965738 0.012266511 0.014842485 6 6 -0.005985883 -0.003378697 0.015894282 7 1 0.001201171 -0.000829240 0.000027025 8 1 0.000975546 0.002308765 0.000108190 9 6 -0.001679002 -0.000060579 0.002870312 10 1 -0.001179234 -0.000776084 -0.000133115 11 1 0.000000497 0.000352020 -0.000949201 12 6 0.000579642 0.000396098 -0.000050018 13 1 0.001046637 -0.000015125 -0.000048510 14 1 -0.000052952 0.000446119 0.000773429 15 1 0.000177564 -0.000149892 -0.000245819 16 1 -0.000164602 -0.000283772 0.000037650 17 6 0.004228954 0.004452069 -0.009418192 18 6 0.003966119 -0.013575079 -0.011645813 19 8 0.000414642 -0.005659892 -0.005969116 20 1 0.000386939 -0.000590294 0.001411348 21 1 -0.000648084 -0.000190826 -0.001062685 22 8 -0.000915654 -0.000376367 -0.000683424 23 8 0.000050268 0.006781989 -0.003449292 ------------------------------------------------------------------- Cartesian Forces: Max 0.015894282 RMS 0.005007827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019758390 RMS 0.002264982 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 26 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 --- -0.04922 -0.00683 0.00228 0.00577 0.00602 Eigenvalues --- 0.00819 0.00912 0.00992 0.01185 0.01295 Eigenvalues --- 0.01559 0.01763 0.01806 0.01976 0.02275 Eigenvalues --- 0.02327 0.02523 0.02726 0.03232 0.03380 Eigenvalues --- 0.03535 0.03753 0.04764 0.04826 0.05634 Eigenvalues --- 0.05941 0.06329 0.06435 0.06694 0.07362 Eigenvalues --- 0.07563 0.08310 0.09839 0.10019 0.10269 Eigenvalues --- 0.10423 0.10967 0.11540 0.15322 0.18402 Eigenvalues --- 0.23002 0.25145 0.25729 0.27405 0.27910 Eigenvalues --- 0.28792 0.30014 0.30852 0.32257 0.32364 Eigenvalues --- 0.32674 0.33121 0.33550 0.35420 0.36262 Eigenvalues --- 0.36661 0.38314 0.38604 0.44298 0.53531 Eigenvalues --- 0.70211 0.88476 1.16749 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.42906 -0.42654 -0.22838 -0.21801 -0.17910 R12 D64 D67 D56 D83 1 -0.16211 -0.16173 0.15205 -0.13894 0.13613 RFO step: Lambda0=4.768577715D-06 Lambda=-6.88397900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05634627 RMS(Int)= 0.00199649 Iteration 2 RMS(Cart)= 0.00232373 RMS(Int)= 0.00053668 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00053667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64694 -0.00565 0.00000 -0.03699 -0.03685 2.61009 R2 2.64199 -0.00127 0.00000 0.00394 0.00422 2.64621 R3 2.07816 -0.00016 0.00000 0.00102 0.00102 2.07919 R4 4.12237 0.00088 0.00000 0.02994 0.02955 4.15192 R5 2.08966 -0.00204 0.00000 -0.00320 -0.00217 2.08748 R6 2.81345 0.00088 0.00000 0.00584 0.00579 2.81925 R7 4.65625 -0.00025 0.00000 0.09413 0.09417 4.75042 R8 2.61772 0.00959 0.00000 0.05162 0.05172 2.66944 R9 4.08517 0.00002 0.00000 0.02567 0.02577 4.11093 R10 2.08572 -0.00090 0.00000 -0.00911 -0.00856 2.07716 R11 2.82555 -0.00363 0.00000 -0.01817 -0.01804 2.80751 R12 4.50607 -0.00003 0.00000 -0.04947 -0.04923 4.45684 R13 2.07790 -0.00003 0.00000 -0.00323 -0.00323 2.07467 R14 2.67767 -0.00285 0.00000 -0.02803 -0.02787 2.64979 R15 4.86537 0.00004 0.00000 0.04778 0.04712 4.91249 R16 2.76777 0.01976 0.00000 0.10486 0.10502 2.87279 R17 2.06516 0.00009 0.00000 -0.00478 -0.00457 2.06059 R18 4.79507 0.00007 0.00000 0.01714 0.01671 4.81178 R19 2.78269 0.01431 0.00000 0.06824 0.06833 2.85102 R20 2.06764 0.00005 0.00000 -0.00307 -0.00277 2.06487 R21 2.12120 -0.00027 0.00000 -0.00125 -0.00125 2.11995 R22 2.12984 -0.00036 0.00000 -0.00030 -0.00030 2.12954 R23 2.87811 -0.00129 0.00000 -0.00487 -0.00479 2.87332 R24 2.12568 -0.00020 0.00000 -0.00004 -0.00004 2.12564 R25 2.12711 -0.00011 0.00000 -0.00243 -0.00243 2.12469 R26 2.66240 0.00487 0.00000 0.00538 0.00500 2.66740 R27 2.30784 -0.00018 0.00000 -0.00403 -0.00403 2.30381 R28 2.66573 -0.00042 0.00000 -0.00527 -0.00563 2.66009 R29 2.31276 -0.00505 0.00000 -0.01337 -0.01337 2.29939 A1 2.06586 0.00041 0.00000 -0.00390 -0.00467 2.06119 A2 2.10349 -0.00045 0.00000 0.00530 0.00539 2.10887 A3 2.09894 0.00009 0.00000 0.00465 0.00470 2.10363 A4 1.58122 0.00081 0.00000 0.00177 0.00212 1.58334 A5 2.09607 -0.00012 0.00000 0.01675 0.01763 2.11370 A6 2.10278 0.00108 0.00000 0.02609 0.02556 2.12833 A7 1.34366 0.00038 0.00000 0.00215 0.00254 1.34620 A8 1.73557 -0.00053 0.00000 -0.02202 -0.02243 1.71314 A9 2.03038 -0.00111 0.00000 -0.03923 -0.03954 1.99085 A10 1.48760 0.00051 0.00000 0.02968 0.02962 1.51721 A11 2.19488 -0.00047 0.00000 -0.03353 -0.03404 2.16085 A12 1.65710 -0.00123 0.00000 -0.01219 -0.01182 1.64528 A13 2.10577 0.00072 0.00000 -0.00302 -0.00273 2.10305 A14 2.07241 -0.00110 0.00000 -0.02435 -0.02509 2.04732 A15 1.55262 -0.00075 0.00000 0.00539 0.00610 1.55872 A16 1.73755 0.00088 0.00000 0.01779 0.01744 1.75500 A17 2.02838 0.00043 0.00000 0.02540 0.02590 2.05428 A18 1.34110 0.00019 0.00000 -0.01776 -0.01779 1.32332 A19 2.18562 0.00096 0.00000 0.01893 0.01837 2.20399 A20 2.05583 -0.00103 0.00000 -0.00378 -0.00442 2.05141 A21 2.10240 0.00020 0.00000 0.00725 0.00747 2.10987 A22 2.11479 0.00077 0.00000 -0.00065 -0.00044 2.11435 A23 1.85113 -0.00002 0.00000 -0.03166 -0.03221 1.81892 A24 1.68859 0.00071 0.00000 0.00358 0.00339 1.69198 A25 2.28233 -0.00062 0.00000 -0.04403 -0.04540 2.23693 A26 1.86916 -0.00075 0.00000 -0.00749 -0.00787 1.86129 A27 2.19010 0.00075 0.00000 0.02834 0.02912 2.21921 A28 1.46481 0.00056 0.00000 -0.01369 -0.01389 1.45092 A29 1.39540 0.00001 0.00000 0.05002 0.05076 1.44616 A30 2.12665 0.00000 0.00000 -0.02878 -0.02914 2.09751 A31 1.87694 0.00063 0.00000 0.02665 0.02612 1.90307 A32 1.81807 -0.00005 0.00000 0.01324 0.01322 1.83129 A33 2.31602 0.00038 0.00000 0.01806 0.01700 2.33302 A34 1.86665 -0.00101 0.00000 -0.00019 -0.00029 1.86636 A35 2.19303 -0.00002 0.00000 0.00117 0.00156 2.19459 A36 1.69222 0.00046 0.00000 0.02748 0.02715 1.71937 A37 1.21579 0.00004 0.00000 -0.04736 -0.04696 1.16882 A38 2.08571 0.00081 0.00000 -0.00026 -0.00054 2.08517 A39 1.93235 -0.00012 0.00000 0.01330 0.01420 1.94654 A40 1.86181 0.00029 0.00000 -0.00609 -0.00545 1.85636 A41 1.97031 -0.00007 0.00000 -0.00994 -0.01268 1.95763 A42 1.86337 0.00007 0.00000 0.00954 0.00909 1.87246 A43 1.93057 -0.00014 0.00000 -0.00679 -0.00579 1.92478 A44 1.90075 -0.00002 0.00000 0.00096 0.00160 1.90236 A45 1.97888 0.00061 0.00000 -0.00319 -0.00608 1.97280 A46 1.91889 0.00027 0.00000 -0.00446 -0.00369 1.91520 A47 1.88484 -0.00027 0.00000 0.01564 0.01655 1.90138 A48 1.91871 -0.00078 0.00000 -0.00588 -0.00510 1.91361 A49 1.90911 0.00008 0.00000 0.00142 0.00237 1.91148 A50 1.84854 0.00008 0.00000 -0.00311 -0.00357 1.84496 A51 1.90016 0.00183 0.00000 0.00675 0.00675 1.90691 A52 2.35835 -0.00017 0.00000 0.01324 0.01322 2.37157 A53 2.02460 -0.00166 0.00000 -0.02013 -0.02016 2.00443 A54 1.90456 0.00070 0.00000 -0.00102 -0.00098 1.90359 A55 2.32464 0.00610 0.00000 0.04494 0.04488 2.36953 A56 2.05356 -0.00678 0.00000 -0.04355 -0.04363 2.00993 A57 1.88197 -0.00075 0.00000 0.00142 0.00073 1.88269 D1 -1.18456 -0.00009 0.00000 -0.01310 -0.01281 -1.19737 D2 -2.91717 -0.00079 0.00000 -0.03073 -0.03045 -2.94762 D3 0.58400 -0.00008 0.00000 -0.03438 -0.03465 0.54935 D4 -1.58106 0.00013 0.00000 0.00045 0.00084 -1.58023 D5 1.77288 0.00020 0.00000 0.02435 0.02451 1.79739 D6 0.04028 -0.00050 0.00000 0.00671 0.00687 0.04715 D7 -2.74174 0.00021 0.00000 0.00307 0.00267 -2.73907 D8 1.37638 0.00042 0.00000 0.03789 0.03815 1.41454 D9 -0.05563 0.00051 0.00000 -0.00712 -0.00717 -0.06281 D10 2.93499 0.00010 0.00000 0.01353 0.01350 2.94849 D11 -3.01358 0.00028 0.00000 -0.04454 -0.04446 -3.05803 D12 -0.02295 -0.00012 0.00000 -0.02389 -0.02379 -0.04674 D13 1.21519 0.00145 0.00000 0.05032 0.05089 1.26608 D14 3.13514 0.00090 0.00000 0.03627 0.03646 -3.11158 D15 -0.89774 0.00025 0.00000 0.02583 0.02692 -0.87082 D16 1.02221 -0.00031 0.00000 0.01178 0.01249 1.03471 D17 -0.41615 -0.00129 0.00000 0.10173 0.10208 -0.31406 D18 -2.57174 -0.00092 0.00000 0.11510 0.11579 -2.45595 D19 1.70221 -0.00100 0.00000 0.11249 0.11284 1.81505 D20 1.26501 -0.00041 0.00000 0.09645 0.09621 1.36122 D21 -0.89058 -0.00003 0.00000 0.10982 0.10992 -0.78066 D22 -2.89982 -0.00011 0.00000 0.10722 0.10697 -2.79285 D23 3.07203 -0.00079 0.00000 0.08771 0.08786 -3.12329 D24 0.91644 -0.00041 0.00000 0.10108 0.10157 1.01801 D25 -1.09280 -0.00049 0.00000 0.09847 0.09862 -0.99418 D26 1.25667 -0.00023 0.00000 0.10289 0.10190 1.35857 D27 -0.89892 0.00015 0.00000 0.11626 0.11561 -0.78331 D28 -2.90816 0.00007 0.00000 0.11365 0.11266 -2.79550 D29 1.20097 -0.00033 0.00000 -0.01238 -0.01227 1.18870 D30 -1.78853 0.00014 0.00000 -0.03390 -0.03371 -1.82224 D31 2.95789 -0.00060 0.00000 -0.02131 -0.02140 2.93649 D32 -0.03161 -0.00013 0.00000 -0.04283 -0.04284 -0.07445 D33 -0.60958 -0.00039 0.00000 -0.02049 -0.02026 -0.62984 D34 2.68411 0.00008 0.00000 -0.04201 -0.04171 2.64241 D35 1.66617 -0.00022 0.00000 -0.00431 -0.00477 1.66140 D36 -1.32332 0.00024 0.00000 -0.02583 -0.02621 -1.34954 D37 -0.85175 0.00071 0.00000 0.04610 0.04638 -0.80537 D38 -2.82880 0.00162 0.00000 0.02937 0.02921 -2.79958 D39 1.24726 -0.00056 0.00000 0.02148 0.02085 1.26811 D40 -0.72979 0.00035 0.00000 0.00475 0.00369 -0.72610 D41 2.90163 -0.00118 0.00000 0.08554 0.08512 2.98675 D42 -1.36055 -0.00099 0.00000 0.10028 0.10021 -1.26034 D43 0.72647 -0.00086 0.00000 0.09167 0.09141 0.81787 D44 1.13764 0.00005 0.00000 0.09612 0.09595 1.23359 D45 -3.12454 0.00024 0.00000 0.11086 0.11104 -3.01350 D46 -1.03752 0.00037 0.00000 0.10225 0.10223 -0.93529 D47 -0.64728 -0.00089 0.00000 0.08016 0.07979 -0.56749 D48 1.37373 -0.00070 0.00000 0.09490 0.09488 1.46860 D49 -2.82244 -0.00057 0.00000 0.08629 0.08607 -2.73637 D50 0.96057 0.00018 0.00000 0.08478 0.08493 1.04550 D51 2.98158 0.00037 0.00000 0.09952 0.10002 3.08160 D52 -1.21459 0.00050 0.00000 0.09091 0.09122 -1.12337 D53 -0.21794 0.00123 0.00000 -0.03683 -0.03698 -0.25492 D54 -0.31536 0.00115 0.00000 -0.06775 -0.06800 -0.38336 D55 1.72618 0.00099 0.00000 -0.00978 -0.00979 1.71638 D56 -1.96604 0.00080 0.00000 -0.00864 -0.00876 -1.97479 D57 -0.31685 0.00056 0.00000 -0.06999 -0.06916 -0.38601 D58 -0.41427 0.00048 0.00000 -0.10091 -0.10018 -0.51445 D59 1.62727 0.00032 0.00000 -0.04294 -0.04198 1.58529 D60 -2.06495 0.00013 0.00000 -0.04180 -0.04094 -2.10588 D61 -2.00695 0.00073 0.00000 -0.02608 -0.02614 -2.03309 D62 -2.10438 0.00064 0.00000 -0.05700 -0.05715 -2.16153 D63 -0.06284 0.00049 0.00000 0.00097 0.00105 -0.06179 D64 2.52813 0.00029 0.00000 0.00211 0.00209 2.53022 D65 1.59203 0.00079 0.00000 0.00105 0.00119 1.59322 D66 1.49461 0.00071 0.00000 -0.02987 -0.02983 1.46478 D67 -2.74704 0.00055 0.00000 0.02810 0.02838 -2.71867 D68 -0.15607 0.00036 0.00000 0.02924 0.02941 -0.12666 D69 -1.85876 -0.00038 0.00000 0.00749 0.00790 -1.85086 D70 1.25020 0.00020 0.00000 0.02073 0.02092 1.27113 D71 0.04609 -0.00031 0.00000 -0.02687 -0.02710 0.01900 D72 -3.12813 0.00027 0.00000 -0.01363 -0.01407 3.14098 D73 -2.23799 0.00026 0.00000 0.02478 0.02554 -2.21245 D74 0.87098 0.00084 0.00000 0.03802 0.03856 0.90954 D75 2.75057 -0.00013 0.00000 -0.03483 -0.03405 2.71652 D76 -0.42365 0.00046 0.00000 -0.02159 -0.02103 -0.44468 D77 2.04365 0.00019 0.00000 0.06315 0.06288 2.10653 D78 -1.08337 -0.00030 0.00000 0.07577 0.07558 -1.00779 D79 0.05925 -0.00007 0.00000 0.02743 0.02750 0.08675 D80 -3.06777 -0.00056 0.00000 0.04005 0.04020 -3.02756 D81 2.48021 0.00012 0.00000 0.06503 0.06476 2.54497 D82 -0.64681 -0.00037 0.00000 0.07765 0.07746 -0.56935 D83 -2.57198 0.00037 0.00000 0.02583 0.02576 -2.54622 D84 0.58419 -0.00012 0.00000 0.03846 0.03846 0.62265 D85 -0.20633 0.00000 0.00000 -0.13505 -0.13482 -0.34115 D86 1.94936 0.00020 0.00000 -0.14764 -0.14774 1.80162 D87 -2.31101 -0.00011 0.00000 -0.15390 -0.15358 -2.46459 D88 -2.38246 0.00031 0.00000 -0.13989 -0.13961 -2.52207 D89 -0.22677 0.00051 0.00000 -0.15248 -0.15253 -0.37931 D90 1.79604 0.00020 0.00000 -0.15874 -0.15837 1.63767 D91 1.85808 0.00031 0.00000 -0.14814 -0.14825 1.70983 D92 -2.26942 0.00051 0.00000 -0.16072 -0.16118 -2.43059 D93 -0.24660 0.00020 0.00000 -0.16699 -0.16701 -0.41361 D94 -0.03055 -0.00002 0.00000 -0.04326 -0.04372 -0.07426 D95 3.09961 0.00037 0.00000 -0.05290 -0.05320 3.04641 D96 -0.00894 0.00035 0.00000 0.04429 0.04449 0.03556 D97 -3.12367 -0.00038 0.00000 0.03164 0.03275 -3.09093 Item Value Threshold Converged? Maximum Force 0.019758 0.000450 NO RMS Force 0.002265 0.000300 NO Maximum Displacement 0.266273 0.001800 NO RMS Displacement 0.056633 0.001200 NO Predicted change in Energy=-4.031987D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860666 -0.720829 1.258130 2 6 0 1.211816 -1.277311 0.043742 3 6 0 1.153570 1.422400 0.206394 4 6 0 0.786978 0.674692 1.347446 5 6 0 -0.692385 -0.625088 -0.837100 6 6 0 -0.551043 0.763291 -0.973558 7 1 0 0.935363 2.498269 0.150727 8 1 0 1.110517 -2.362279 -0.137451 9 6 0 2.273626 0.901258 -0.618898 10 1 0 2.379284 1.473547 -1.577972 11 1 0 3.214013 1.071889 -0.021852 12 6 0 2.131938 -0.585327 -0.905072 13 1 0 1.771926 -0.734617 -1.960234 14 1 0 3.142694 -1.075333 -0.856093 15 1 0 0.512937 -1.353174 2.088666 16 1 0 0.342486 1.160514 2.225919 17 6 0 -0.157083 1.026231 -2.405975 18 6 0 -0.470869 -1.223046 -2.217112 19 8 0 -0.181255 -0.187719 -3.125807 20 1 0 -1.116954 1.519515 -0.424171 21 1 0 -1.294981 -1.156365 -0.099783 22 8 0 0.186444 1.999634 -3.054620 23 8 0 -0.469613 -2.343414 -2.691820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381202 0.000000 3 C 2.405280 2.705233 0.000000 4 C 1.400316 2.385466 1.412607 0.000000 5 C 2.609812 2.197102 2.947649 2.941119 0.000000 6 C 3.029185 2.882121 2.175411 2.680524 1.402211 7 H 3.405071 3.787198 1.099184 2.186227 3.657967 8 H 2.168970 1.104648 3.800510 3.395996 2.599576 9 C 2.854970 2.512507 1.485672 2.475473 3.342837 10 H 3.894221 3.400023 2.165399 3.425154 3.793192 11 H 3.223419 3.087367 2.102471 2.814826 4.336393 12 C 2.512755 1.491883 2.494701 2.910396 2.825420 13 H 3.344915 2.150386 3.119193 3.727872 2.710398 14 H 3.131017 2.139810 3.365140 3.669819 3.861465 15 H 1.100257 2.162384 3.414260 2.176406 3.247001 16 H 2.178204 3.385354 2.192013 1.097866 3.693429 17 C 4.184936 3.630605 2.949446 3.886258 2.339823 18 C 3.755332 2.818836 3.938347 4.229618 1.520216 19 O 4.537478 3.629586 3.934184 4.657383 2.385524 20 H 3.429323 3.669380 2.358458 2.734467 2.224880 21 H 2.584653 2.513813 3.569198 3.127586 1.090419 22 O 5.143472 4.624889 3.450035 4.636195 3.546675 23 O 4.472642 3.383353 5.021526 5.196504 2.538160 6 7 8 9 10 6 C 0.000000 7 H 2.546285 0.000000 8 H 3.637175 4.872232 0.000000 9 C 2.850188 2.221197 3.497897 0.000000 10 H 3.075158 2.474543 4.289339 1.121829 0.000000 11 H 3.895719 2.693806 4.028842 1.126902 1.810970 12 C 3.003639 3.472041 2.188630 1.520496 2.180123 13 H 2.934867 3.950639 2.531657 2.174160 2.321852 14 H 4.127714 4.319331 2.510463 2.172200 2.756935 15 H 3.871523 4.332166 2.516146 3.938705 4.991777 16 H 3.345569 2.539195 4.311085 3.448115 4.326213 17 C 1.508695 3.145959 4.270246 3.019537 2.705335 18 C 2.344865 4.629508 2.850197 3.820891 3.975361 19 O 2.381877 4.381443 3.915055 3.673812 3.422274 20 H 1.092683 2.345309 4.484658 3.451984 3.681990 21 H 2.236517 4.288769 2.691109 4.151897 4.754125 22 O 2.530465 3.329229 5.328233 3.390501 2.695516 23 O 3.551151 5.787566 3.003659 4.727606 4.891427 11 12 13 14 15 11 H 0.000000 12 C 2.167333 0.000000 13 H 3.016688 1.124839 0.000000 14 H 2.304692 1.124336 1.792824 0.000000 15 H 4.198932 3.489015 4.285005 3.957831 0.000000 16 H 3.647738 4.006645 4.812349 4.726412 2.523196 17 C 4.129215 3.176388 2.649593 4.207995 5.129550 18 C 4.864592 2.983746 2.309693 3.864199 4.418658 19 O 4.769590 3.231194 2.339353 4.121661 5.388035 20 H 4.372586 3.900888 3.973189 5.006435 4.150089 21 H 5.030131 3.566279 3.611796 4.502392 2.845454 22 O 4.384583 3.884267 3.344781 4.798787 6.148277 23 O 5.688772 3.612672 2.854460 4.245784 4.979862 16 17 18 19 20 16 H 0.000000 17 C 4.660691 0.000000 18 C 5.107194 2.278899 0.000000 19 O 5.543735 1.411530 1.407660 0.000000 20 H 3.046609 2.256597 3.339717 3.330018 0.000000 21 H 3.668530 3.372990 2.273036 3.366821 2.701344 22 O 5.349071 1.219125 3.393988 2.219185 2.974664 23 O 6.092714 3.396157 1.216787 2.217773 4.525870 21 22 23 21 H 0.000000 22 O 4.570122 0.000000 23 O 2.967991 4.407278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.142622 1.171789 -0.416702 2 6 0 1.109792 1.392563 0.473376 3 6 0 1.658937 -1.173016 -0.185813 4 6 0 2.413215 -0.147937 -0.798785 5 6 0 -0.362389 0.793496 -1.043547 6 6 0 -0.206833 -0.596407 -1.144375 7 1 0 1.689281 -2.199070 -0.578876 8 1 0 0.733765 2.412533 0.669625 9 6 0 1.297817 -0.991498 1.243825 10 1 0 0.571467 -1.774291 1.587554 11 1 0 2.248212 -1.135258 1.832035 12 6 0 0.747393 0.397807 1.524490 13 1 0 -0.371355 0.347099 1.629823 14 1 0 1.130531 0.760143 2.517490 15 1 0 2.644339 2.012869 -0.918130 16 1 0 3.094995 -0.365070 -1.631455 17 6 0 -1.287953 -1.222126 -0.298317 18 6 0 -1.603829 1.032603 -0.199324 19 8 0 -2.135858 -0.208618 0.197943 20 1 0 0.172422 -1.134609 -2.016420 21 1 0 -0.033396 1.546663 -1.760148 22 8 0 -1.574239 -2.351220 0.061478 23 8 0 -2.206515 2.008006 0.208021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394921 0.8612754 0.6654241 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 469.7162210763 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=899367. SCF Done: E(RAM1) = -0.446998655510E-01 A.U. after 16 cycles Convg = 0.2605D-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 6 -0.000149457 0.006768884 0.008224967 2 6 0.004141988 -0.009774350 -0.011239618 3 6 -0.005937485 -0.010682097 0.019232287 4 6 0.005772339 0.010488849 -0.014824902 5 6 0.003144875 -0.008093658 -0.025345014 6 6 -0.001500300 0.003630854 -0.013384325 7 1 0.001322844 0.000691064 0.000275886 8 1 -0.001349922 0.000501349 0.001494701 9 6 0.000373903 -0.001309630 -0.001057625 10 1 -0.001492182 -0.000087735 -0.000114032 11 1 0.001125424 0.000633983 -0.001523793 12 6 0.000350128 0.000698007 0.000456526 13 1 0.002701359 -0.000456378 -0.000241675 14 1 -0.000052314 0.000036554 0.001896145 15 1 -0.001235321 0.000570590 -0.000377803 16 1 -0.001061925 -0.000009469 -0.000975301 17 6 -0.001128868 -0.005064378 0.009156076 18 6 -0.001989991 0.012269052 0.016788665 19 8 -0.001003825 0.002370246 0.007535223 20 1 0.000244580 0.000796121 0.000049953 21 1 0.001406110 -0.000483080 0.000184929 22 8 -0.001637521 0.003665619 0.002186787 23 8 -0.002044439 -0.007160399 0.001601945 ------------------------------------------------------------------- Cartesian Forces: Max 0.025345014 RMS 0.006450993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022916969 RMS 0.002906796 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 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 --- -0.04954 -0.00192 0.00206 0.00581 0.00640 Eigenvalues --- 0.00822 0.00918 0.00990 0.01183 0.01298 Eigenvalues --- 0.01555 0.01770 0.01805 0.01996 0.02264 Eigenvalues --- 0.02324 0.02539 0.02722 0.03230 0.03381 Eigenvalues --- 0.03543 0.03736 0.04801 0.04854 0.05640 Eigenvalues --- 0.05964 0.06326 0.06437 0.06696 0.07307 Eigenvalues --- 0.07559 0.08294 0.09901 0.10085 0.10276 Eigenvalues --- 0.10444 0.10886 0.11610 0.15206 0.18360 Eigenvalues --- 0.22989 0.25044 0.25516 0.27397 0.27894 Eigenvalues --- 0.28920 0.30346 0.31472 0.32259 0.32363 Eigenvalues --- 0.32711 0.33030 0.33462 0.36102 0.36260 Eigenvalues --- 0.36688 0.38304 0.39447 0.44285 0.53657 Eigenvalues --- 0.70154 0.88473 1.16772 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.42766 -0.42735 -0.22921 -0.22261 -0.19088 D64 R12 D67 D56 D83 1 -0.15998 -0.15449 0.15063 -0.13659 0.13135 RFO step: Lambda0=2.424254168D-04 Lambda=-5.85172729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06717586 RMS(Int)= 0.00268558 Iteration 2 RMS(Cart)= 0.00313444 RMS(Int)= 0.00068581 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.00068580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61009 0.00870 0.00000 0.01719 0.01747 2.62756 R2 2.64621 -0.00035 0.00000 -0.00467 -0.00420 2.64201 R3 2.07919 -0.00022 0.00000 -0.00072 -0.00072 2.07847 R4 4.15192 0.00126 0.00000 -0.01848 -0.01936 4.13256 R5 2.08748 -0.00069 0.00000 -0.00452 -0.00344 2.08404 R6 2.81925 -0.00061 0.00000 -0.00289 -0.00299 2.81626 R7 4.75042 0.00068 0.00000 -0.07476 -0.07484 4.67558 R8 2.66944 -0.01841 0.00000 -0.02629 -0.02614 2.64330 R9 4.11093 0.00127 0.00000 -0.01093 -0.01154 4.09939 R10 2.07716 0.00040 0.00000 0.00205 0.00284 2.08000 R11 2.80751 0.00372 0.00000 0.00600 0.00615 2.81366 R12 4.45684 0.00070 0.00000 0.04413 0.04445 4.50129 R13 2.07467 -0.00035 0.00000 0.00205 0.00205 2.07671 R14 2.64979 0.00164 0.00000 0.01068 0.01050 2.66030 R15 4.91249 0.00056 0.00000 -0.03225 -0.03244 4.88005 R16 2.87279 -0.02292 0.00000 -0.04754 -0.04732 2.82548 R17 2.06059 -0.00149 0.00000 0.00226 0.00272 2.06331 R18 4.81178 0.00058 0.00000 0.00535 0.00510 4.81688 R19 2.85102 -0.01631 0.00000 -0.02909 -0.02915 2.82187 R20 2.06487 0.00000 0.00000 0.00057 0.00101 2.06588 R21 2.11995 -0.00009 0.00000 0.00181 0.00181 2.12176 R22 2.12954 0.00023 0.00000 -0.00043 -0.00043 2.12911 R23 2.87332 0.00074 0.00000 0.00201 0.00209 2.87541 R24 2.12564 -0.00058 0.00000 -0.00029 -0.00029 2.12534 R25 2.12469 0.00002 0.00000 0.00189 0.00189 2.12658 R26 2.66740 -0.00234 0.00000 -0.00150 -0.00183 2.66557 R27 2.30381 0.00130 0.00000 0.00234 0.00234 2.30615 R28 2.66009 -0.00022 0.00000 0.00321 0.00304 2.66313 R29 2.29939 0.00597 0.00000 0.00560 0.00560 2.30500 A1 2.06119 -0.00036 0.00000 0.00287 0.00211 2.06330 A2 2.10887 0.00058 0.00000 -0.00232 -0.00203 2.10684 A3 2.10363 -0.00029 0.00000 -0.00322 -0.00297 2.10066 A4 1.58334 -0.00210 0.00000 0.00527 0.00518 1.58852 A5 2.11370 0.00128 0.00000 -0.00641 -0.00558 2.10812 A6 2.12833 -0.00304 0.00000 -0.01973 -0.02064 2.10769 A7 1.34620 -0.00047 0.00000 0.01970 0.02017 1.36637 A8 1.71314 0.00191 0.00000 0.02157 0.02125 1.73439 A9 1.99085 0.00187 0.00000 0.01913 0.01915 2.00999 A10 1.51721 -0.00087 0.00000 -0.03348 -0.03322 1.48399 A11 2.16085 0.00149 0.00000 0.03075 0.03013 2.19098 A12 1.64528 0.00120 0.00000 -0.00181 -0.00184 1.64343 A13 2.10305 -0.00068 0.00000 -0.00148 -0.00123 2.10182 A14 2.04732 0.00098 0.00000 0.02139 0.02038 2.06770 A15 1.55872 0.00024 0.00000 -0.02835 -0.02759 1.53113 A16 1.75500 -0.00038 0.00000 -0.01313 -0.01325 1.74175 A17 2.05428 -0.00046 0.00000 -0.01697 -0.01615 2.03813 A18 1.32332 0.00005 0.00000 0.02913 0.02929 1.35261 A19 2.20399 -0.00035 0.00000 -0.00888 -0.00962 2.19437 A20 2.05141 0.00279 0.00000 0.00766 0.00679 2.05820 A21 2.10987 -0.00101 0.00000 -0.00715 -0.00686 2.10301 A22 2.11435 -0.00177 0.00000 -0.00325 -0.00294 2.11142 A23 1.81892 0.00004 0.00000 0.02744 0.02626 1.84518 A24 1.69198 -0.00062 0.00000 0.00352 0.00356 1.69553 A25 2.23693 0.00024 0.00000 0.03929 0.03698 2.27391 A26 1.86129 0.00299 0.00000 0.00679 0.00629 1.86759 A27 2.21921 -0.00059 0.00000 -0.01245 -0.01151 2.20770 A28 1.45092 -0.00045 0.00000 0.02366 0.02370 1.47462 A29 1.44616 -0.00072 0.00000 -0.05374 -0.05295 1.39321 A30 2.09751 -0.00230 0.00000 0.00894 0.00870 2.10621 A31 1.90307 -0.00066 0.00000 -0.01058 -0.01195 1.89112 A32 1.83129 0.00038 0.00000 -0.02605 -0.02571 1.80558 A33 2.33302 -0.00045 0.00000 -0.00289 -0.00533 2.32768 A34 1.86636 0.00065 0.00000 -0.00086 -0.00083 1.86553 A35 2.19459 0.00013 0.00000 -0.00188 -0.00130 2.19329 A36 1.71937 -0.00045 0.00000 -0.04312 -0.04287 1.67651 A37 1.16882 0.00014 0.00000 0.04552 0.04603 1.21485 A38 2.08517 -0.00054 0.00000 0.00588 0.00540 2.09057 A39 1.94654 -0.00008 0.00000 -0.01390 -0.01264 1.93391 A40 1.85636 -0.00067 0.00000 0.00703 0.00774 1.86410 A41 1.95763 0.00152 0.00000 0.01752 0.01407 1.97169 A42 1.87246 0.00013 0.00000 -0.00827 -0.00883 1.86363 A43 1.92478 -0.00083 0.00000 -0.00194 -0.00096 1.92381 A44 1.90236 -0.00012 0.00000 -0.00105 -0.00004 1.90232 A45 1.97280 -0.00180 0.00000 0.01262 0.00918 1.98197 A46 1.91520 0.00074 0.00000 0.00132 0.00214 1.91734 A47 1.90138 0.00064 0.00000 -0.01670 -0.01553 1.88585 A48 1.91361 0.00045 0.00000 0.00211 0.00299 1.91660 A49 1.91148 0.00055 0.00000 -0.00540 -0.00416 1.90732 A50 1.84496 -0.00049 0.00000 0.00542 0.00485 1.84981 A51 1.90691 -0.00307 0.00000 -0.00188 -0.00216 1.90475 A52 2.37157 -0.00310 0.00000 -0.01190 -0.01182 2.35974 A53 2.00443 0.00617 0.00000 0.01416 0.01423 2.01867 A54 1.90359 -0.00213 0.00000 -0.00094 -0.00081 1.90278 A55 2.36953 -0.00423 0.00000 -0.01292 -0.01301 2.35652 A56 2.00993 0.00636 0.00000 0.01403 0.01393 2.02387 A57 1.88269 0.00152 0.00000 0.00083 0.00027 1.88297 D1 -1.19737 -0.00024 0.00000 -0.00004 0.00045 -1.19693 D2 -2.94762 0.00103 0.00000 0.00625 0.00669 -2.94093 D3 0.54935 0.00031 0.00000 0.02643 0.02599 0.57534 D4 -1.58023 -0.00080 0.00000 -0.01929 -0.01848 -1.59870 D5 1.79739 -0.00079 0.00000 -0.02081 -0.02061 1.77678 D6 0.04715 0.00048 0.00000 -0.01452 -0.01436 0.03279 D7 -2.73907 -0.00024 0.00000 0.00566 0.00494 -2.73413 D8 1.41454 -0.00136 0.00000 -0.04006 -0.03953 1.37501 D9 -0.06281 -0.00022 0.00000 0.02279 0.02269 -0.04012 D10 2.94849 -0.00029 0.00000 -0.00093 -0.00114 2.94735 D11 -3.05803 0.00026 0.00000 0.04342 0.04358 -3.01445 D12 -0.04674 0.00019 0.00000 0.01970 0.01975 -0.02698 D13 1.26608 -0.00393 0.00000 -0.06985 -0.06922 1.19685 D14 -3.11158 -0.00096 0.00000 -0.05565 -0.05545 3.11615 D15 -0.87082 -0.00067 0.00000 -0.05303 -0.05161 -0.92243 D16 1.03471 0.00230 0.00000 -0.03883 -0.03784 0.99687 D17 -0.31406 0.00077 0.00000 -0.11366 -0.11334 -0.42740 D18 -2.45595 0.00090 0.00000 -0.12618 -0.12534 -2.58128 D19 1.81505 0.00073 0.00000 -0.12405 -0.12364 1.69141 D20 1.36122 -0.00115 0.00000 -0.09764 -0.09838 1.26283 D21 -0.78066 -0.00102 0.00000 -0.11016 -0.11039 -0.89105 D22 -2.79285 -0.00119 0.00000 -0.10803 -0.10869 -2.90154 D23 -3.12329 0.00013 0.00000 -0.09060 -0.09094 3.06896 D24 1.01801 0.00026 0.00000 -0.10312 -0.10294 0.91507 D25 -0.99418 0.00008 0.00000 -0.10099 -0.10124 -1.09542 D26 1.35857 -0.00109 0.00000 -0.07944 -0.07998 1.27859 D27 -0.78331 -0.00096 0.00000 -0.09196 -0.09199 -0.87530 D28 -2.79550 -0.00113 0.00000 -0.08982 -0.09029 -2.88579 D29 1.18870 0.00068 0.00000 0.00290 0.00275 1.19145 D30 -1.82224 0.00069 0.00000 0.02699 0.02701 -1.79523 D31 2.93649 0.00078 0.00000 0.01094 0.01075 2.94724 D32 -0.07445 0.00078 0.00000 0.03503 0.03501 -0.03944 D33 -0.62984 0.00026 0.00000 0.01449 0.01483 -0.61501 D34 2.64241 0.00027 0.00000 0.03858 0.03908 2.68149 D35 1.66140 0.00043 0.00000 -0.00606 -0.00685 1.65455 D36 -1.34954 0.00044 0.00000 0.01803 0.01741 -1.33213 D37 -0.80537 -0.00179 0.00000 -0.06727 -0.06683 -0.87221 D38 -2.79958 -0.00244 0.00000 -0.04856 -0.04845 -2.84803 D39 1.26811 -0.00055 0.00000 -0.04807 -0.04870 1.21942 D40 -0.72610 -0.00120 0.00000 -0.02936 -0.03031 -0.75641 D41 2.98675 0.00087 0.00000 -0.10515 -0.10568 2.88107 D42 -1.26034 0.00058 0.00000 -0.11823 -0.11835 -1.37869 D43 0.81787 0.00087 0.00000 -0.10524 -0.10530 0.71258 D44 1.23359 -0.00059 0.00000 -0.10179 -0.10165 1.13194 D45 -3.01350 -0.00087 0.00000 -0.11487 -0.11433 -3.12783 D46 -0.93529 -0.00058 0.00000 -0.10187 -0.10127 -1.03656 D47 -0.56749 0.00030 0.00000 -0.09820 -0.09846 -0.66596 D48 1.46860 0.00001 0.00000 -0.11128 -0.11114 1.35746 D49 -2.73637 0.00031 0.00000 -0.09828 -0.09808 -2.83445 D50 1.04550 -0.00017 0.00000 -0.07638 -0.07631 0.96920 D51 3.08160 -0.00045 0.00000 -0.08946 -0.08898 2.99262 D52 -1.12337 -0.00016 0.00000 -0.07646 -0.07592 -1.19930 D53 -0.25492 -0.00083 0.00000 0.07025 0.07017 -0.18475 D54 -0.38336 -0.00007 0.00000 0.10968 0.10967 -0.27369 D55 1.71638 -0.00038 0.00000 0.03455 0.03457 1.75095 D56 -1.97479 -0.00008 0.00000 0.04227 0.04234 -1.93245 D57 -0.38601 0.00078 0.00000 0.10530 0.10611 -0.27991 D58 -0.51445 0.00155 0.00000 0.14473 0.14561 -0.36884 D59 1.58529 0.00124 0.00000 0.06960 0.07051 1.65580 D60 -2.10588 0.00153 0.00000 0.07732 0.07828 -2.02761 D61 -2.03309 -0.00113 0.00000 0.05437 0.05446 -1.97863 D62 -2.16153 -0.00036 0.00000 0.09380 0.09396 -2.06757 D63 -0.06179 -0.00067 0.00000 0.01868 0.01886 -0.04293 D64 2.53022 -0.00038 0.00000 0.02639 0.02663 2.55685 D65 1.59322 -0.00087 0.00000 0.04365 0.04350 1.63671 D66 1.46478 -0.00011 0.00000 0.08308 0.08300 1.54778 D67 -2.71867 -0.00042 0.00000 0.00795 0.00790 -2.71077 D68 -0.12666 -0.00012 0.00000 0.01567 0.01567 -0.11099 D69 -1.85086 -0.00015 0.00000 -0.02316 -0.02235 -1.87321 D70 1.27113 0.00006 0.00000 -0.01109 -0.01067 1.26045 D71 0.01900 0.00033 0.00000 0.00884 0.00844 0.02744 D72 3.14098 0.00055 0.00000 0.02090 0.02012 -3.12208 D73 -2.21245 -0.00002 0.00000 -0.03958 -0.03822 -2.25067 D74 0.90954 0.00019 0.00000 -0.02751 -0.02654 0.88300 D75 2.71652 0.00053 0.00000 0.01156 0.01193 2.72845 D76 -0.44468 0.00074 0.00000 0.02363 0.02361 -0.42107 D77 2.10653 -0.00005 0.00000 -0.06632 -0.06687 2.03966 D78 -1.00779 -0.00062 0.00000 -0.08550 -0.08595 -1.09374 D79 0.08675 0.00023 0.00000 -0.04179 -0.04140 0.04535 D80 -3.02756 -0.00034 0.00000 -0.06096 -0.06049 -3.08805 D81 2.54497 -0.00021 0.00000 -0.07453 -0.07493 2.47004 D82 -0.56935 -0.00078 0.00000 -0.09371 -0.09401 -0.66336 D83 -2.54622 -0.00026 0.00000 -0.04620 -0.04628 -2.59250 D84 0.62265 -0.00083 0.00000 -0.06538 -0.06536 0.55729 D85 -0.34115 0.00138 0.00000 0.14826 0.14863 -0.19252 D86 1.80162 0.00141 0.00000 0.16032 0.16015 1.96177 D87 -2.46459 0.00138 0.00000 0.16497 0.16530 -2.29928 D88 -2.52207 0.00099 0.00000 0.15499 0.15554 -2.36653 D89 -0.37931 0.00102 0.00000 0.16705 0.16707 -0.21224 D90 1.63767 0.00100 0.00000 0.17170 0.17222 1.80989 D91 1.70983 0.00139 0.00000 0.16679 0.16682 1.87665 D92 -2.43059 0.00142 0.00000 0.17885 0.17835 -2.25225 D93 -0.41361 0.00139 0.00000 0.18350 0.18350 -0.23011 D94 -0.07426 -0.00018 0.00000 0.04680 0.04626 -0.02800 D95 3.04641 0.00013 0.00000 0.06112 0.06078 3.10719 D96 0.03556 -0.00016 0.00000 -0.03503 -0.03441 0.00114 D97 -3.09093 -0.00021 0.00000 -0.04403 -0.04329 -3.13422 Item Value Threshold Converged? Maximum Force 0.022917 0.000450 NO RMS Force 0.002907 0.000300 NO Maximum Displacement 0.327464 0.001800 NO RMS Displacement 0.066821 0.001200 NO Predicted change in Energy=-4.591846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843640 -0.714417 1.261917 2 6 0 1.194168 -1.302790 0.051838 3 6 0 1.162678 1.404647 0.189182 4 6 0 0.801444 0.681348 1.330632 5 6 0 -0.674356 -0.627811 -0.862148 6 6 0 -0.570540 0.773222 -0.952364 7 1 0 0.973058 2.487381 0.132201 8 1 0 1.060930 -2.385687 -0.108827 9 6 0 2.246862 0.866972 -0.678201 10 1 0 2.251452 1.381649 -1.676064 11 1 0 3.222583 1.122341 -0.176053 12 6 0 2.165498 -0.640999 -0.864432 13 1 0 1.906695 -0.879781 -1.932569 14 1 0 3.179888 -1.093116 -0.682807 15 1 0 0.455771 -1.323798 2.091342 16 1 0 0.357918 1.183640 2.201653 17 6 0 -0.192573 1.090320 -2.361779 18 6 0 -0.420085 -1.174137 -2.230515 19 8 0 -0.134294 -0.106906 -3.105375 20 1 0 -1.150884 1.494171 -0.370509 21 1 0 -1.270007 -1.189620 -0.139842 22 8 0 0.071336 2.109321 -2.979253 23 8 0 -0.401106 -2.289212 -2.724518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390447 0.000000 3 C 2.396451 2.711101 0.000000 4 C 1.398092 2.392979 1.398772 0.000000 5 C 2.612176 2.186858 2.934429 2.949604 0.000000 6 C 3.019274 2.903867 2.169302 2.665118 1.407768 7 H 3.397722 3.797465 1.100688 2.174269 3.661573 8 H 2.172394 1.102829 3.803393 3.397952 2.582410 9 C 2.869474 2.519720 1.488926 2.481754 3.286598 10 H 3.873907 3.362991 2.159884 3.410743 3.641530 11 H 3.331787 3.169805 2.110995 2.885566 4.326649 12 C 2.504807 1.490302 2.510063 2.903025 2.839886 13 H 3.370782 2.150465 3.205308 3.782484 2.805551 14 H 3.063237 2.127616 3.326908 3.586036 3.886370 15 H 1.099879 2.169159 3.400345 2.172275 3.238007 16 H 2.172936 3.391659 2.178652 1.098949 3.705916 17 C 4.178754 3.670909 2.905669 3.845677 2.330876 18 C 3.742382 2.798481 3.874300 4.197228 1.495177 19 O 4.516487 3.628077 3.849809 4.601642 2.365392 20 H 3.394230 3.674321 2.381982 2.714065 2.229707 21 H 2.580358 2.474208 3.571615 3.154952 1.091858 22 O 5.153394 4.700081 3.424409 4.598617 3.539786 23 O 4.463299 3.350534 4.957789 5.168617 2.510646 6 7 8 9 10 6 C 0.000000 7 H 2.548983 0.000000 8 H 3.654034 4.879816 0.000000 9 C 2.832262 2.214735 3.508620 0.000000 10 H 2.976166 2.475229 4.250458 1.122785 0.000000 11 H 3.887458 2.649287 4.121107 1.126676 1.805650 12 C 3.081178 3.493129 2.198851 1.521604 2.181109 13 H 3.135270 4.058661 2.511794 2.177223 2.301894 14 H 4.197808 4.284191 2.547582 2.170830 2.823653 15 H 3.836008 4.316353 2.516857 3.959526 4.973657 16 H 3.313352 2.522056 4.309598 3.458604 4.319880 17 C 1.493272 3.087137 4.327781 2.972401 2.555061 18 C 2.334205 4.574930 2.857065 3.699785 3.738524 19 O 2.366514 4.294001 3.949773 3.536879 3.154442 20 H 1.093215 2.397981 4.473689 3.468822 3.645960 21 H 2.236559 4.315748 2.620078 4.109473 4.622994 22 O 2.511064 3.261469 5.424366 3.401645 2.642104 23 O 3.542279 5.732801 2.998116 4.600071 4.648714 11 12 13 14 15 11 H 0.000000 12 C 2.168101 0.000000 13 H 2.970758 1.124683 0.000000 14 H 2.273075 1.125338 1.796785 0.000000 15 H 4.333581 3.482238 4.300487 3.894859 0.000000 16 H 3.723379 3.999691 4.873213 4.633275 2.511770 17 C 4.054839 3.286337 2.910747 4.354289 5.106722 18 C 4.771127 2.972483 2.364175 3.919409 4.412253 19 O 4.621753 3.255169 2.477589 4.221996 5.369811 20 H 4.393550 3.975084 4.174262 5.054420 4.072223 21 H 5.052706 3.553689 3.660779 4.483937 2.823915 22 O 4.331561 4.052436 3.660440 5.019200 6.135555 23 O 5.591466 3.572672 2.817734 4.292173 4.985857 16 17 18 19 20 16 H 0.000000 17 C 4.597462 0.000000 18 C 5.080208 2.279639 0.000000 19 O 5.483823 1.410560 1.409268 0.000000 20 H 2.998154 2.246466 3.333700 3.328121 0.000000 21 H 3.710134 3.360951 2.256883 3.355070 2.696318 22 O 5.270750 1.220363 3.403409 2.229316 2.945806 23 O 6.074865 3.405334 1.219751 2.231300 4.518574 21 22 23 21 H 0.000000 22 O 4.554609 0.000000 23 O 2.940177 4.431160 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.194275 1.032590 -0.509939 2 6 0 1.181628 1.399442 0.369441 3 6 0 1.569336 -1.243359 -0.094623 4 6 0 2.381600 -0.327901 -0.771918 5 6 0 -0.344707 0.760330 -1.060308 6 6 0 -0.240927 -0.641991 -1.127666 7 1 0 1.550316 -2.301626 -0.396655 8 1 0 0.870888 2.453311 0.464482 9 6 0 1.173542 -0.938910 1.308074 10 1 0 0.323714 -1.596211 1.634255 11 1 0 2.055120 -1.200010 1.959260 12 6 0 0.817566 0.525187 1.520153 13 1 0 -0.280914 0.622285 1.741118 14 1 0 1.352407 0.909223 2.432757 15 1 0 2.724486 1.791264 -1.104096 16 1 0 3.040055 -0.652858 -1.589554 17 6 0 -1.330574 -1.199189 -0.272061 18 6 0 -1.536008 1.070370 -0.211644 19 8 0 -2.102586 -0.137107 0.243358 20 1 0 0.121646 -1.213821 -1.985962 21 1 0 0.008001 1.474178 -1.807418 22 8 0 -1.677823 -2.318555 0.068119 23 8 0 -2.089604 2.092518 0.157868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264112 0.8738440 0.6714186 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 470.2212733159 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=899367. SCF Done: E(RAM1) = -0.489893814967E-01 A.U. after 16 cycles Convg = 0.2639D-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 6 0.000155542 0.001128671 0.001732521 2 6 0.001234998 -0.002213935 -0.001818057 3 6 -0.000692478 -0.003276134 0.005115219 4 6 0.001434889 0.003068197 -0.004060082 5 6 0.001429391 -0.001342217 -0.007858639 6 6 -0.002757858 0.000649370 -0.002301342 7 1 0.000802534 0.000498165 -0.000145273 8 1 -0.000615745 0.000037843 0.000592852 9 6 -0.000169812 -0.000335928 0.000117315 10 1 -0.000968769 -0.000148994 -0.000106020 11 1 0.000344214 0.000422820 -0.000766255 12 6 -0.000020075 0.000037568 -0.000313306 13 1 0.001038199 -0.000211798 -0.000162929 14 1 -0.000099888 0.000093951 0.000855746 15 1 -0.000348902 0.000135960 -0.000154993 16 1 -0.000292843 -0.000000190 -0.000267972 17 6 0.000743825 -0.001041544 0.001584679 18 6 -0.000325926 0.002620882 0.004413715 19 8 -0.000145730 0.000406525 0.002237973 20 1 0.000394256 0.000283066 0.000364625 21 1 0.000399935 -0.000047215 -0.000317339 22 8 -0.000937793 0.000535379 0.000887589 23 8 -0.000601967 -0.001300442 0.000369975 ------------------------------------------------------------------- Cartesian Forces: Max 0.007858639 RMS 0.001723028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005924707 RMS 0.000746157 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 26 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 --- -0.05056 -0.00402 0.00193 0.00556 0.00616 Eigenvalues --- 0.00812 0.00915 0.00971 0.01117 0.01289 Eigenvalues --- 0.01552 0.01759 0.01803 0.01976 0.02230 Eigenvalues --- 0.02323 0.02544 0.02739 0.03234 0.03380 Eigenvalues --- 0.03538 0.03756 0.04834 0.04900 0.05623 Eigenvalues --- 0.05977 0.06329 0.06435 0.06696 0.07385 Eigenvalues --- 0.07546 0.08263 0.09867 0.10047 0.10248 Eigenvalues --- 0.10448 0.10979 0.11656 0.15342 0.18393 Eigenvalues --- 0.23008 0.25171 0.25792 0.27403 0.27964 Eigenvalues --- 0.28970 0.30511 0.32044 0.32267 0.32364 Eigenvalues --- 0.32867 0.33135 0.33638 0.36253 0.36535 Eigenvalues --- 0.36985 0.38333 0.41445 0.44618 0.54056 Eigenvalues --- 0.70257 0.88488 1.16786 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 -0.42897 -0.42751 -0.23652 -0.22795 -0.19892 D64 R12 D56 D60 D83 1 -0.17157 -0.15077 -0.14997 -0.14136 0.14073 RFO step: Lambda0=4.310932815D-05 Lambda=-4.13700662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06838502 RMS(Int)= 0.00448898 Iteration 2 RMS(Cart)= 0.00402609 RMS(Int)= 0.00156426 Iteration 3 RMS(Cart)= 0.00001586 RMS(Int)= 0.00156418 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00156418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62756 0.00175 0.00000 0.01446 0.01404 2.64161 R2 2.64201 0.00026 0.00000 -0.00305 -0.00453 2.63748 R3 2.07847 -0.00007 0.00000 -0.00117 -0.00117 2.07731 R4 4.13256 0.00049 0.00000 -0.04347 -0.04580 4.08676 R5 2.08404 -0.00012 0.00000 -0.00095 0.00167 2.08572 R6 2.81626 -0.00007 0.00000 -0.00030 -0.00007 2.81619 R7 4.67558 0.00019 0.00000 -0.00389 -0.00420 4.67138 R8 2.64330 -0.00496 0.00000 -0.02614 -0.02713 2.61617 R9 4.09939 0.00037 0.00000 -0.03601 -0.03809 4.06130 R10 2.08000 0.00032 0.00000 0.00224 0.00419 2.08419 R11 2.81366 0.00049 0.00000 0.00829 0.00941 2.82307 R12 4.50129 0.00025 0.00000 -0.00959 -0.00888 4.49241 R13 2.07671 -0.00009 0.00000 0.00098 0.00098 2.07769 R14 2.66030 -0.00001 0.00000 0.00975 0.00975 2.67004 R15 4.88005 0.00028 0.00000 0.02547 0.02508 4.90513 R16 2.82548 -0.00592 0.00000 -0.03700 -0.03656 2.78892 R17 2.06331 -0.00060 0.00000 0.00395 0.00632 2.06963 R18 4.81688 0.00031 0.00000 0.00695 0.00684 4.82372 R19 2.82187 -0.00382 0.00000 -0.01788 -0.01825 2.80362 R20 2.06588 0.00004 0.00000 -0.00330 -0.00157 2.06431 R21 2.12176 0.00002 0.00000 0.00111 0.00111 2.12286 R22 2.12911 0.00005 0.00000 -0.00064 -0.00064 2.12847 R23 2.87541 0.00020 0.00000 -0.00057 0.00112 2.87654 R24 2.12534 -0.00004 0.00000 0.00097 0.00097 2.12631 R25 2.12658 0.00001 0.00000 -0.00119 -0.00119 2.12539 R26 2.66557 -0.00079 0.00000 -0.00875 -0.00912 2.65646 R27 2.30615 -0.00020 0.00000 -0.00269 -0.00269 2.30346 R28 2.66313 -0.00028 0.00000 0.00410 0.00424 2.66737 R29 2.30500 0.00103 0.00000 0.00251 0.00251 2.30750 A1 2.06330 -0.00013 0.00000 0.00310 0.00293 2.06623 A2 2.10684 0.00013 0.00000 -0.00103 -0.00100 2.10584 A3 2.10066 -0.00003 0.00000 0.00129 0.00100 2.10166 A4 1.58852 -0.00046 0.00000 0.02862 0.02746 1.61597 A5 2.10812 0.00020 0.00000 -0.01455 -0.01616 2.09196 A6 2.10769 -0.00063 0.00000 0.00039 0.00145 2.10914 A7 1.36637 0.00001 0.00000 0.07504 0.07512 1.44149 A8 1.73439 0.00032 0.00000 -0.02293 -0.02324 1.71116 A9 2.00999 0.00049 0.00000 -0.00167 -0.00169 2.00830 A10 1.48399 -0.00028 0.00000 -0.01655 -0.01419 1.46980 A11 2.19098 0.00016 0.00000 -0.02386 -0.02811 2.16287 A12 1.64343 0.00032 0.00000 -0.02026 -0.02140 1.62203 A13 2.10182 -0.00015 0.00000 0.00594 0.00416 2.10598 A14 2.06770 0.00034 0.00000 -0.00366 -0.00248 2.06522 A15 1.53113 0.00001 0.00000 -0.07124 -0.07078 1.46035 A16 1.74175 -0.00020 0.00000 0.02246 0.02241 1.76415 A17 2.03813 -0.00020 0.00000 -0.01173 -0.01111 2.02703 A18 1.35261 0.00007 0.00000 0.06090 0.06159 1.41420 A19 2.19437 -0.00018 0.00000 0.04242 0.03861 2.23298 A20 2.05820 0.00065 0.00000 0.00066 0.00011 2.05831 A21 2.10301 -0.00021 0.00000 -0.00058 -0.00051 2.10250 A22 2.11142 -0.00044 0.00000 0.00068 0.00095 2.11236 A23 1.84518 0.00004 0.00000 -0.00179 -0.00523 1.83994 A24 1.69553 -0.00025 0.00000 0.04198 0.04385 1.73938 A25 2.27391 0.00008 0.00000 0.00516 -0.00264 2.27127 A26 1.86759 0.00085 0.00000 0.00485 0.00388 1.87147 A27 2.20770 -0.00018 0.00000 -0.00489 -0.00240 2.20530 A28 1.47462 -0.00016 0.00000 0.08220 0.08394 1.55855 A29 1.39321 -0.00026 0.00000 -0.03021 -0.02757 1.36564 A30 2.10621 -0.00061 0.00000 -0.02789 -0.03043 2.07578 A31 1.89112 -0.00012 0.00000 0.02415 0.02031 1.91143 A32 1.80558 -0.00013 0.00000 -0.06401 -0.06232 1.74327 A33 2.32768 -0.00003 0.00000 0.03335 0.02539 2.35307 A34 1.86553 0.00011 0.00000 -0.00185 -0.00108 1.86445 A35 2.19329 0.00003 0.00000 -0.00656 -0.00440 2.18889 A36 1.67651 -0.00034 0.00000 -0.10028 -0.09760 1.57890 A37 1.21485 0.00008 0.00000 0.05287 0.05389 1.26874 A38 2.09057 0.00001 0.00000 0.02120 0.01859 2.10915 A39 1.93391 -0.00017 0.00000 -0.01175 -0.01117 1.92274 A40 1.86410 -0.00022 0.00000 0.00110 0.00129 1.86539 A41 1.97169 0.00055 0.00000 0.00715 0.00590 1.97759 A42 1.86363 0.00009 0.00000 0.00594 0.00573 1.86936 A43 1.92381 -0.00021 0.00000 0.00018 -0.00044 1.92338 A44 1.90232 -0.00006 0.00000 -0.00247 -0.00106 1.90126 A45 1.98197 -0.00066 0.00000 -0.00877 -0.00968 1.97229 A46 1.91734 0.00028 0.00000 0.00331 0.00345 1.92079 A47 1.88585 0.00020 0.00000 0.00517 0.00556 1.89141 A48 1.91660 0.00021 0.00000 -0.00393 -0.00464 1.91196 A49 1.90732 0.00016 0.00000 0.00968 0.01099 1.91831 A50 1.84981 -0.00016 0.00000 -0.00501 -0.00516 1.84465 A51 1.90475 -0.00086 0.00000 -0.00218 -0.00284 1.90191 A52 2.35974 -0.00091 0.00000 -0.02627 -0.02617 2.33357 A53 2.01867 0.00176 0.00000 0.02866 0.02878 2.04745 A54 1.90278 -0.00051 0.00000 -0.00193 -0.00179 1.90099 A55 2.35652 -0.00088 0.00000 -0.00085 -0.00182 2.35470 A56 2.02387 0.00139 0.00000 0.00318 0.00236 2.02623 A57 1.88297 0.00040 0.00000 0.00262 0.00258 1.88555 D1 -1.19693 -0.00002 0.00000 -0.00642 -0.00490 -1.20183 D2 -2.94093 0.00030 0.00000 -0.06582 -0.06342 -3.00434 D3 0.57534 -0.00001 0.00000 -0.01575 -0.01510 0.56024 D4 -1.59870 -0.00010 0.00000 -0.03130 -0.02793 -1.62663 D5 1.77678 -0.00018 0.00000 0.01628 0.01627 1.79305 D6 0.03279 0.00015 0.00000 -0.04312 -0.04225 -0.00946 D7 -2.73413 -0.00017 0.00000 0.00695 0.00607 -2.72806 D8 1.37501 -0.00025 0.00000 -0.00861 -0.00676 1.36825 D9 -0.04012 0.00003 0.00000 0.02271 0.02285 -0.01727 D10 2.94735 -0.00005 0.00000 0.02825 0.02698 2.97432 D11 -3.01445 0.00017 0.00000 0.00033 0.00194 -3.01251 D12 -0.02698 0.00009 0.00000 0.00587 0.00606 -0.02092 D13 1.19685 -0.00109 0.00000 -0.12450 -0.12277 1.07409 D14 3.11615 -0.00026 0.00000 -0.10527 -0.10451 3.01164 D15 -0.92243 -0.00039 0.00000 -0.12796 -0.12667 -1.04910 D16 0.99687 0.00043 0.00000 -0.10873 -0.10842 0.88845 D17 -0.42740 0.00020 0.00000 0.00948 0.00903 -0.41837 D18 -2.58128 0.00019 0.00000 0.01841 0.01939 -2.56189 D19 1.69141 0.00012 0.00000 0.01975 0.02061 1.71201 D20 1.26283 -0.00029 0.00000 0.02936 0.02753 1.29036 D21 -0.89105 -0.00030 0.00000 0.03829 0.03789 -0.85316 D22 -2.90154 -0.00038 0.00000 0.03963 0.03911 -2.86244 D23 3.06896 -0.00005 0.00000 0.05956 0.05817 3.12713 D24 0.91507 -0.00006 0.00000 0.06849 0.06854 0.98361 D25 -1.09542 -0.00013 0.00000 0.06984 0.06975 -1.02567 D26 1.27859 -0.00018 0.00000 0.09918 0.09631 1.37489 D27 -0.87530 -0.00019 0.00000 0.10812 0.10667 -0.76863 D28 -2.88579 -0.00026 0.00000 0.10946 0.10788 -2.77791 D29 1.19145 0.00013 0.00000 -0.00319 -0.00449 1.18696 D30 -1.79523 0.00019 0.00000 -0.00864 -0.00850 -1.80374 D31 2.94724 0.00016 0.00000 0.01110 0.00934 2.95658 D32 -0.03944 0.00022 0.00000 0.00565 0.00532 -0.03412 D33 -0.61501 0.00011 0.00000 -0.01675 -0.01761 -0.63262 D34 2.68149 0.00017 0.00000 -0.02220 -0.02162 2.65986 D35 1.65455 0.00004 0.00000 -0.01510 -0.01798 1.63657 D36 -1.33213 0.00009 0.00000 -0.02055 -0.02200 -1.35413 D37 -0.87221 -0.00061 0.00000 -0.12122 -0.12149 -0.99369 D38 -2.84803 -0.00064 0.00000 -0.09918 -0.09920 -2.94723 D39 1.21942 -0.00022 0.00000 -0.12577 -0.12539 1.09403 D40 -0.75641 -0.00024 0.00000 -0.10373 -0.10310 -0.85951 D41 2.88107 0.00005 0.00000 0.00732 0.00657 2.88764 D42 -1.37869 -0.00006 0.00000 0.00890 0.00831 -1.37038 D43 0.71258 0.00005 0.00000 0.01080 0.01136 0.72394 D44 1.13194 -0.00030 0.00000 0.01895 0.01931 1.15125 D45 -3.12783 -0.00041 0.00000 0.02053 0.02105 -3.10678 D46 -1.03656 -0.00030 0.00000 0.02243 0.02410 -1.01245 D47 -0.66596 0.00000 0.00000 -0.01536 -0.01562 -0.68158 D48 1.35746 -0.00010 0.00000 -0.01378 -0.01388 1.34358 D49 -2.83445 0.00000 0.00000 -0.01188 -0.01082 -2.84527 D50 0.96920 -0.00015 0.00000 0.08143 0.08307 1.05227 D51 2.99262 -0.00025 0.00000 0.08301 0.08481 3.07742 D52 -1.19930 -0.00015 0.00000 0.08490 0.08787 -1.11143 D53 -0.18475 -0.00003 0.00000 0.13087 0.13130 -0.05345 D54 -0.27369 0.00026 0.00000 0.20263 0.20444 -0.06925 D55 1.75095 -0.00018 0.00000 0.06753 0.06837 1.81932 D56 -1.93245 0.00012 0.00000 0.09823 0.09921 -1.83324 D57 -0.27991 0.00051 0.00000 0.20299 0.20256 -0.07734 D58 -0.36884 0.00080 0.00000 0.27474 0.27570 -0.09314 D59 1.65580 0.00036 0.00000 0.13965 0.13963 1.79543 D60 -2.02761 0.00065 0.00000 0.17035 0.17047 -1.85714 D61 -1.97863 -0.00007 0.00000 0.08341 0.08332 -1.89531 D62 -2.06757 0.00022 0.00000 0.15517 0.15646 -1.91111 D63 -0.04293 -0.00021 0.00000 0.02007 0.02039 -0.02254 D64 2.55685 0.00008 0.00000 0.05077 0.05123 2.60808 D65 1.63671 -0.00006 0.00000 0.15137 0.15064 1.78735 D66 1.54778 0.00023 0.00000 0.22312 0.22378 1.77155 D67 -2.71077 -0.00021 0.00000 0.08803 0.08771 -2.62306 D68 -0.11099 0.00008 0.00000 0.11873 0.11855 0.00756 D69 -1.87321 0.00000 0.00000 -0.01269 -0.01126 -1.88447 D70 1.26045 0.00004 0.00000 0.05457 0.05519 1.31565 D71 0.02744 0.00015 0.00000 0.00192 0.00068 0.02812 D72 -3.12208 0.00019 0.00000 0.06917 0.06713 -3.05495 D73 -2.25067 0.00001 0.00000 -0.03047 -0.02772 -2.27839 D74 0.88300 0.00005 0.00000 0.03679 0.03873 0.92173 D75 2.72845 0.00026 0.00000 -0.05448 -0.05254 2.67592 D76 -0.42107 0.00029 0.00000 0.01277 0.01392 -0.40715 D77 2.03966 -0.00004 0.00000 -0.03837 -0.03996 1.99970 D78 -1.09374 -0.00027 0.00000 -0.07288 -0.07391 -1.16765 D79 0.04535 0.00011 0.00000 -0.03643 -0.03556 0.00978 D80 -3.08805 -0.00013 0.00000 -0.07094 -0.06952 3.12562 D81 2.47004 -0.00007 0.00000 -0.05714 -0.05803 2.41200 D82 -0.66336 -0.00031 0.00000 -0.09165 -0.09199 -0.75535 D83 -2.59250 -0.00017 0.00000 -0.05527 -0.05657 -2.64907 D84 0.55729 -0.00041 0.00000 -0.08977 -0.09052 0.46677 D85 -0.19252 0.00047 0.00000 -0.00262 -0.00232 -0.19484 D86 1.96177 0.00051 0.00000 -0.00759 -0.00818 1.95359 D87 -2.29928 0.00054 0.00000 -0.01032 -0.01078 -2.31006 D88 -2.36653 0.00045 0.00000 0.00739 0.00834 -2.35819 D89 -0.21224 0.00050 0.00000 0.00242 0.00248 -0.20976 D90 1.80989 0.00052 0.00000 -0.00031 -0.00012 1.80977 D91 1.87665 0.00049 0.00000 0.00155 0.00228 1.87893 D92 -2.25225 0.00054 0.00000 -0.00342 -0.00359 -2.25583 D93 -0.23011 0.00056 0.00000 -0.00615 -0.00619 -0.23630 D94 -0.02800 -0.00004 0.00000 0.03730 0.03579 0.00779 D95 3.10719 0.00013 0.00000 0.06401 0.06315 -3.11285 D96 0.00114 -0.00008 0.00000 -0.02475 -0.02306 -0.02192 D97 -3.13422 -0.00010 0.00000 -0.07761 -0.07543 3.07353 Item Value Threshold Converged? Maximum Force 0.005925 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.263199 0.001800 NO RMS Displacement 0.070103 0.001200 NO Predicted change in Energy=-2.275070D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822451 -0.659553 1.281824 2 6 0 1.175303 -1.306120 0.093753 3 6 0 1.163572 1.402337 0.138574 4 6 0 0.806957 0.735954 1.298473 5 6 0 -0.637345 -0.675230 -0.902852 6 6 0 -0.588150 0.736798 -0.913740 7 1 0 1.002778 2.489196 0.042203 8 1 0 1.070961 -2.401884 0.012529 9 6 0 2.246612 0.819493 -0.709407 10 1 0 2.246533 1.302431 -1.723672 11 1 0 3.224854 1.082837 -0.217144 12 6 0 2.154826 -0.693630 -0.847674 13 1 0 1.888701 -0.959307 -1.908172 14 1 0 3.162597 -1.157084 -0.661740 15 1 0 0.432509 -1.230685 2.136301 16 1 0 0.386847 1.278552 2.157497 17 6 0 -0.225881 1.143238 -2.293839 18 6 0 -0.338685 -1.133573 -2.273547 19 8 0 -0.077092 -0.008905 -3.085369 20 1 0 -1.177908 1.395712 -0.272394 21 1 0 -1.270907 -1.297839 -0.262210 22 8 0 -0.066880 2.221325 -2.839975 23 8 0 -0.322581 -2.217326 -2.835912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397879 0.000000 3 C 2.382179 2.708853 0.000000 4 C 1.395692 2.399394 1.384416 0.000000 5 C 2.627557 2.162622 2.940095 2.987186 0.000000 6 C 2.959745 2.880681 2.149149 2.615380 1.412927 7 H 3.388775 3.799584 1.102907 2.165737 3.687374 8 H 2.169927 1.103714 3.807435 3.401378 2.595682 9 C 2.860212 2.512170 1.493905 2.472077 3.254048 10 H 3.861398 3.354863 2.156558 3.395090 3.591886 11 H 3.324811 3.162978 2.116010 2.874656 4.298556 12 C 2.512199 1.490266 2.519593 2.909709 2.792777 13 H 3.376805 2.153350 3.208168 3.785056 2.733547 14 H 3.082412 2.131272 3.344734 3.602092 3.837953 15 H 1.099263 2.174727 3.384992 2.170215 3.269490 16 H 2.170899 3.400181 2.166720 1.099467 3.772528 17 C 4.139374 3.696385 2.813244 3.759965 2.326150 18 C 3.770092 2.815323 3.808668 4.191295 1.475833 19 O 4.506095 3.654870 3.731576 4.533699 2.349736 20 H 3.262076 3.601605 2.377282 2.615835 2.231252 21 H 2.678357 2.471987 3.657632 3.299934 1.095200 22 O 5.106817 4.753171 3.325132 4.482930 3.530992 23 O 4.549011 3.414219 4.915097 5.204888 2.492761 6 7 8 9 10 6 C 0.000000 7 H 2.552602 0.000000 8 H 3.669053 4.891645 0.000000 9 C 2.843320 2.213582 3.504371 0.000000 10 H 3.001893 2.464478 4.256561 1.123371 0.000000 11 H 3.891528 2.642485 4.103083 1.126335 1.809685 12 C 3.094254 3.499925 2.198373 1.522197 2.181752 13 H 3.162350 4.059679 2.537482 2.174688 2.297291 14 H 4.209323 4.296011 2.525690 2.179027 2.831270 15 H 3.770343 4.306735 2.507934 3.948703 4.960519 16 H 3.267509 2.513861 4.314453 3.447984 4.303774 17 C 1.483612 2.962819 4.423688 2.954396 2.542295 18 C 2.325854 4.504074 2.970161 3.597883 3.594417 19 O 2.352281 4.145882 4.079381 3.425061 2.995506 20 H 1.092385 2.459689 4.422705 3.500049 3.720444 21 H 2.242854 4.427634 2.603602 4.129893 4.611904 22 O 2.487151 3.085915 5.550272 3.443355 2.728072 23 O 3.534420 5.673753 3.176419 4.510549 4.497345 11 12 13 14 15 11 H 0.000000 12 C 2.167571 0.000000 13 H 2.969046 1.125194 0.000000 14 H 2.284467 1.124706 1.793186 0.000000 15 H 4.322994 3.486963 4.307192 3.909966 0.000000 16 H 3.705605 4.005784 4.877831 4.645989 2.509742 17 C 4.027888 3.336652 3.006808 4.408743 5.069036 18 C 4.673337 2.905901 2.263872 3.854537 4.477827 19 O 4.507934 3.233819 2.480605 4.205696 5.386862 20 H 4.414211 3.975350 4.198330 5.050578 3.910654 21 H 5.087388 3.527532 3.578675 4.453694 2.942616 22 O 4.360150 4.171595 3.848243 5.156343 6.076930 23 O 5.507569 3.523107 2.707967 4.242358 5.125088 16 17 18 19 20 16 H 0.000000 17 C 4.495346 0.000000 18 C 5.096950 2.279694 0.000000 19 O 5.418527 1.405735 1.411512 0.000000 20 H 2.892500 2.248630 3.332595 3.331302 0.000000 21 H 3.903962 3.343419 2.222948 3.325173 2.695175 22 O 5.105821 1.218941 3.413218 2.243713 2.916932 23 O 6.136659 3.405376 1.221079 2.235983 4.511901 21 22 23 21 H 0.000000 22 O 4.525380 0.000000 23 O 2.892874 4.446012 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.226291 0.912718 -0.608333 2 6 0 1.236140 1.427405 0.233549 3 6 0 1.491640 -1.261660 0.029743 4 6 0 2.348229 -0.473195 -0.719380 5 6 0 -0.356557 0.747517 -1.061828 6 6 0 -0.232044 -0.659287 -1.103790 7 1 0 1.426647 -2.348110 -0.148596 8 1 0 1.031011 2.511858 0.241751 9 6 0 1.112982 -0.795401 1.397579 10 1 0 0.229059 -1.377448 1.774228 11 1 0 1.979973 -1.033620 2.075966 12 6 0 0.827225 0.698113 1.467168 13 1 0 -0.267587 0.862990 1.667829 14 1 0 1.368550 1.151283 2.342706 15 1 0 2.799103 1.576691 -1.271208 16 1 0 3.003167 -0.915705 -1.483623 17 6 0 -1.307790 -1.211440 -0.244137 18 6 0 -1.519682 1.058101 -0.208153 19 8 0 -2.060996 -0.148783 0.284571 20 1 0 0.165258 -1.234866 -1.942935 21 1 0 -0.081551 1.447635 -1.857862 22 8 0 -1.652798 -2.342657 0.051046 23 8 0 -2.112734 2.079198 0.102787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253472 0.8849431 0.6770217 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1713468279 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=899367. SCF Done: E(RAM1) = -0.483919581475E-01 A.U. after 15 cycles Convg = 0.7182D-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 6 0.002804563 -0.000658972 0.000170395 2 6 -0.002918831 -0.001158577 0.000431234 3 6 0.005260643 0.005221277 -0.013042505 4 6 -0.004287440 -0.008634268 0.012910377 5 6 0.000440496 -0.002057292 0.011207753 6 6 0.000080409 0.001340797 0.005752856 7 1 0.000257907 -0.000281152 -0.000640347 8 1 -0.002049334 0.000844002 -0.000642966 9 6 -0.000600709 0.000549104 -0.000675303 10 1 -0.000281161 -0.000583220 0.000088499 11 1 0.000069757 0.000668350 -0.000914382 12 6 -0.000143036 0.001920557 0.000319697 13 1 0.002601845 -0.000658335 0.000267836 14 1 0.000214484 0.000922278 0.001387288 15 1 -0.000341273 -0.000257189 -0.000249254 16 1 -0.000821544 -0.000134939 0.000229043 17 6 -0.002591133 0.000642977 0.001782722 18 6 -0.004118310 -0.002940619 -0.009310738 19 8 0.002286728 0.000029290 -0.005332592 20 1 -0.001931715 0.000461522 -0.000825705 21 1 0.001901385 0.001775232 0.001483705 22 8 0.002020541 0.002128746 -0.004432895 23 8 0.002145729 0.000860432 0.000035282 ------------------------------------------------------------------- Cartesian Forces: Max 0.013042505 RMS 0.003601642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014780536 RMS 0.001695052 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 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 --- -0.05094 -0.00040 0.00240 0.00582 0.00638 Eigenvalues --- 0.00813 0.00919 0.00996 0.01135 0.01300 Eigenvalues --- 0.01560 0.01760 0.01813 0.01998 0.02265 Eigenvalues --- 0.02330 0.02557 0.02738 0.03235 0.03382 Eigenvalues --- 0.03543 0.03765 0.04890 0.04975 0.05642 Eigenvalues --- 0.06005 0.06344 0.06438 0.06701 0.07426 Eigenvalues --- 0.07558 0.08289 0.09899 0.10080 0.10262 Eigenvalues --- 0.10516 0.10998 0.11628 0.15346 0.18439 Eigenvalues --- 0.23014 0.25320 0.25848 0.27456 0.27953 Eigenvalues --- 0.28959 0.30558 0.32191 0.32270 0.32366 Eigenvalues --- 0.32930 0.33136 0.33766 0.36261 0.36548 Eigenvalues --- 0.37006 0.38332 0.41806 0.44926 0.54197 Eigenvalues --- 0.70300 0.88520 1.16786 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 -0.42975 -0.42870 -0.23572 -0.22576 -0.20108 D64 R12 D56 D83 D67 1 -0.16698 -0.14894 -0.14007 0.13729 0.13729 RFO step: Lambda0=1.381578840D-04 Lambda=-3.88186990D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.07905240 RMS(Int)= 0.00387275 Iteration 2 RMS(Cart)= 0.00425172 RMS(Int)= 0.00123815 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00123810 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64161 -0.00075 0.00000 -0.01735 -0.01695 2.62466 R2 2.63748 -0.00147 0.00000 0.00056 0.00156 2.63904 R3 2.07731 0.00006 0.00000 0.00116 0.00116 2.07847 R4 4.08676 0.00059 0.00000 0.02983 0.02793 4.11469 R5 2.08572 -0.00033 0.00000 -0.00017 0.00157 2.08729 R6 2.81619 0.00226 0.00000 0.00073 0.00085 2.81705 R7 4.67138 -0.00140 0.00000 -0.10780 -0.10749 4.56389 R8 2.61617 0.01478 0.00000 0.04384 0.04437 2.66054 R9 4.06130 0.00036 0.00000 0.03612 0.03392 4.09523 R10 2.08419 0.00008 0.00000 0.00084 0.00259 2.08678 R11 2.82307 -0.00088 0.00000 -0.01309 -0.01312 2.80995 R12 4.49241 0.00090 0.00000 0.10577 0.10629 4.59870 R13 2.07769 0.00043 0.00000 -0.00094 -0.00094 2.07675 R14 2.67004 0.00256 0.00000 0.00130 0.00098 2.67102 R15 4.90513 -0.00059 0.00000 -0.04465 -0.04480 4.86032 R16 2.78892 0.01067 0.00000 0.02429 0.02444 2.81336 R17 2.06963 -0.00045 0.00000 -0.00637 -0.00540 2.06423 R18 4.82372 -0.00036 0.00000 0.00196 0.00208 4.82580 R19 2.80362 0.00635 0.00000 0.00603 0.00630 2.80992 R20 2.06431 -0.00016 0.00000 -0.00070 -0.00013 2.06418 R21 2.12286 -0.00033 0.00000 0.00129 0.00129 2.12416 R22 2.12847 -0.00018 0.00000 0.00051 0.00051 2.12898 R23 2.87654 -0.00060 0.00000 -0.00155 -0.00146 2.87508 R24 2.12631 -0.00071 0.00000 -0.00228 -0.00228 2.12403 R25 2.12539 0.00004 0.00000 0.00311 0.00311 2.12849 R26 2.65646 0.00258 0.00000 0.01044 0.00985 2.66630 R27 2.30346 0.00413 0.00000 0.00868 0.00868 2.31214 R28 2.66737 0.00187 0.00000 -0.00447 -0.00509 2.66228 R29 2.30750 -0.00075 0.00000 -0.00178 -0.00178 2.30573 A1 2.06623 0.00060 0.00000 -0.00050 -0.00143 2.06480 A2 2.10584 -0.00061 0.00000 -0.00094 -0.00057 2.10527 A3 2.10166 -0.00003 0.00000 -0.00103 -0.00071 2.10095 A4 1.61597 0.00062 0.00000 0.01352 0.01221 1.62819 A5 2.09196 -0.00088 0.00000 -0.00009 0.00111 2.09306 A6 2.10914 0.00074 0.00000 -0.00163 -0.00223 2.10691 A7 1.44149 -0.00044 0.00000 0.03249 0.03312 1.47460 A8 1.71116 0.00013 0.00000 0.00373 0.00366 1.71482 A9 2.00830 0.00005 0.00000 0.01113 0.01050 2.01880 A10 1.46980 0.00000 0.00000 -0.06834 -0.06744 1.40236 A11 2.16287 0.00032 0.00000 0.01006 0.00793 2.17080 A12 1.62203 -0.00084 0.00000 -0.02041 -0.02189 1.60015 A13 2.10598 0.00112 0.00000 0.00487 0.00598 2.11195 A14 2.06522 -0.00075 0.00000 0.01984 0.01944 2.08466 A15 1.46035 -0.00034 0.00000 -0.05097 -0.05037 1.40999 A16 1.76415 0.00140 0.00000 0.01813 0.01817 1.78233 A17 2.02703 -0.00039 0.00000 -0.01525 -0.01589 2.01114 A18 1.41420 -0.00028 0.00000 0.02003 0.02088 1.43508 A19 2.23298 0.00125 0.00000 0.01301 0.01167 2.24465 A20 2.05831 -0.00194 0.00000 -0.00829 -0.00910 2.04921 A21 2.10250 0.00066 0.00000 0.00801 0.00818 2.11069 A22 2.11236 0.00125 0.00000 -0.00260 -0.00226 2.11010 A23 1.83994 0.00031 0.00000 0.03452 0.03160 1.87154 A24 1.73938 0.00161 0.00000 0.03828 0.03783 1.77721 A25 2.27127 0.00030 0.00000 0.04432 0.03899 2.31026 A26 1.87147 -0.00194 0.00000 -0.01211 -0.01137 1.86010 A27 2.20530 0.00004 0.00000 -0.01293 -0.01195 2.19335 A28 1.55855 0.00152 0.00000 0.06424 0.06405 1.62261 A29 1.36564 -0.00037 0.00000 -0.09423 -0.09287 1.27277 A30 2.07578 0.00159 0.00000 0.03158 0.03031 2.10609 A31 1.91143 -0.00051 0.00000 -0.03743 -0.04051 1.87092 A32 1.74327 0.00036 0.00000 -0.05879 -0.05851 1.68476 A33 2.35307 -0.00042 0.00000 -0.03454 -0.04086 2.31221 A34 1.86445 0.00002 0.00000 0.00685 0.00580 1.87025 A35 2.18889 0.00027 0.00000 0.01968 0.02128 2.21017 A36 1.57890 0.00014 0.00000 -0.08600 -0.08666 1.49225 A37 1.26874 0.00030 0.00000 0.06515 0.06682 1.33556 A38 2.10915 -0.00043 0.00000 -0.00159 -0.00331 2.10584 A39 1.92274 0.00045 0.00000 0.00390 0.00476 1.92749 A40 1.86539 0.00010 0.00000 -0.00337 -0.00256 1.86283 A41 1.97759 -0.00057 0.00000 0.00502 0.00222 1.97981 A42 1.86936 -0.00027 0.00000 -0.01065 -0.01111 1.85825 A43 1.92338 -0.00003 0.00000 -0.00218 -0.00199 1.92139 A44 1.90126 0.00034 0.00000 0.00638 0.00790 1.90916 A45 1.97229 0.00135 0.00000 0.00708 0.00471 1.97701 A46 1.92079 0.00066 0.00000 0.00889 0.00958 1.93038 A47 1.89141 -0.00079 0.00000 -0.01379 -0.01320 1.87821 A48 1.91196 -0.00135 0.00000 0.00777 0.00748 1.91944 A49 1.91831 0.00007 0.00000 -0.01039 -0.00879 1.90952 A50 1.84465 -0.00002 0.00000 -0.00037 -0.00068 1.84397 A51 1.90191 0.00157 0.00000 0.00132 0.00191 1.90382 A52 2.33357 0.00295 0.00000 0.03875 0.03829 2.37186 A53 2.04745 -0.00452 0.00000 -0.03948 -0.03995 2.00750 A54 1.90099 0.00106 0.00000 0.00879 0.00832 1.90931 A55 2.35470 0.00057 0.00000 -0.00533 -0.00650 2.34820 A56 2.02623 -0.00158 0.00000 0.00037 -0.00088 2.02535 A57 1.88555 -0.00074 0.00000 -0.00539 -0.00552 1.88003 D1 -1.20183 -0.00010 0.00000 0.00892 0.00959 -1.19224 D2 -3.00434 0.00033 0.00000 0.04972 0.04994 -2.95440 D3 0.56024 0.00055 0.00000 0.02139 0.02105 0.58130 D4 -1.62663 0.00026 0.00000 -0.01098 -0.00951 -1.63614 D5 1.79305 -0.00041 0.00000 -0.01021 -0.01000 1.78305 D6 -0.00946 0.00002 0.00000 0.03059 0.03036 0.02089 D7 -2.72806 0.00025 0.00000 0.00226 0.00147 -2.72660 D8 1.36825 -0.00004 0.00000 -0.03012 -0.02910 1.33915 D9 -0.01727 -0.00004 0.00000 0.01997 0.01994 0.00268 D10 2.97432 -0.00018 0.00000 -0.00173 -0.00235 2.97198 D11 -3.01251 0.00032 0.00000 0.03904 0.03947 -2.97304 D12 -0.02092 0.00017 0.00000 0.01734 0.01718 -0.00374 D13 1.07409 0.00215 0.00000 -0.09208 -0.09340 0.98069 D14 3.01164 0.00073 0.00000 -0.08136 -0.08102 2.93062 D15 -1.04910 0.00126 0.00000 -0.09357 -0.09411 -1.14321 D16 0.88845 -0.00016 0.00000 -0.08284 -0.08173 0.80672 D17 -0.41837 -0.00167 0.00000 -0.10396 -0.10448 -0.52285 D18 -2.56189 -0.00136 0.00000 -0.12563 -0.12493 -2.68682 D19 1.71201 -0.00125 0.00000 -0.12227 -0.12182 1.59020 D20 1.29036 -0.00068 0.00000 -0.08597 -0.08822 1.20214 D21 -0.85316 -0.00038 0.00000 -0.10764 -0.10867 -0.96183 D22 -2.86244 -0.00027 0.00000 -0.10428 -0.10556 -2.96800 D23 3.12713 -0.00123 0.00000 -0.12861 -0.13021 2.99692 D24 0.98361 -0.00092 0.00000 -0.15029 -0.15066 0.83295 D25 -1.02567 -0.00081 0.00000 -0.14692 -0.14754 -1.17321 D26 1.37489 -0.00145 0.00000 -0.05124 -0.05238 1.32251 D27 -0.76863 -0.00114 0.00000 -0.07291 -0.07283 -0.84146 D28 -2.77791 -0.00103 0.00000 -0.06955 -0.06972 -2.84763 D29 1.18696 0.00057 0.00000 0.02742 0.02657 1.21353 D30 -1.80374 0.00077 0.00000 0.04830 0.04791 -1.75582 D31 2.95658 -0.00025 0.00000 -0.00538 -0.00614 2.95044 D32 -0.03412 -0.00005 0.00000 0.01549 0.01520 -0.01892 D33 -0.63262 -0.00043 0.00000 0.01439 0.01465 -0.61797 D34 2.65986 -0.00023 0.00000 0.03527 0.03599 2.69585 D35 1.63657 0.00061 0.00000 0.00467 0.00342 1.63999 D36 -1.35413 0.00081 0.00000 0.02555 0.02476 -1.32937 D37 -0.99369 0.00053 0.00000 -0.11337 -0.11200 -1.10570 D38 -2.94723 0.00050 0.00000 -0.08203 -0.08282 -3.03005 D39 1.09403 -0.00022 0.00000 -0.09498 -0.09459 0.99944 D40 -0.85951 -0.00025 0.00000 -0.06364 -0.06541 -0.92492 D41 2.88764 -0.00048 0.00000 -0.09361 -0.09443 2.79321 D42 -1.37038 -0.00051 0.00000 -0.10608 -0.10656 -1.47694 D43 0.72394 -0.00036 0.00000 -0.09741 -0.09712 0.62683 D44 1.15125 -0.00009 0.00000 -0.08591 -0.08515 1.06610 D45 -3.10678 -0.00012 0.00000 -0.09839 -0.09728 3.07913 D46 -1.01245 0.00002 0.00000 -0.08972 -0.08783 -1.10028 D47 -0.68158 -0.00026 0.00000 -0.07011 -0.06988 -0.75145 D48 1.34358 -0.00029 0.00000 -0.08258 -0.08201 1.26158 D49 -2.84527 -0.00015 0.00000 -0.07392 -0.07256 -2.91784 D50 1.05227 -0.00022 0.00000 -0.04693 -0.04699 1.00527 D51 3.07742 -0.00025 0.00000 -0.05940 -0.05912 3.01831 D52 -1.11143 -0.00011 0.00000 -0.05074 -0.04968 -1.16111 D53 -0.05345 0.00059 0.00000 0.12715 0.12631 0.07286 D54 -0.06925 0.00082 0.00000 0.19488 0.19185 0.12260 D55 1.81932 0.00080 0.00000 0.04711 0.04628 1.86560 D56 -1.83324 0.00040 0.00000 0.09432 0.09388 -1.73936 D57 -0.07734 -0.00013 0.00000 0.17821 0.18033 0.10298 D58 -0.09314 0.00010 0.00000 0.24594 0.24586 0.15272 D59 1.79543 0.00008 0.00000 0.09817 0.10029 1.89572 D60 -1.85714 -0.00033 0.00000 0.14538 0.14790 -1.70924 D61 -1.89531 -0.00060 0.00000 0.07537 0.07565 -1.81966 D62 -1.91111 -0.00036 0.00000 0.14310 0.14119 -1.76992 D63 -0.02254 -0.00039 0.00000 -0.00467 -0.00438 -0.02692 D64 2.60808 -0.00079 0.00000 0.04254 0.04322 2.65130 D65 1.78735 -0.00040 0.00000 0.05278 0.05267 1.84002 D66 1.77155 -0.00016 0.00000 0.12052 0.11820 1.88976 D67 -2.62306 -0.00019 0.00000 -0.02725 -0.02736 -2.65043 D68 0.00756 -0.00059 0.00000 0.01995 0.02024 0.02780 D69 -1.88447 0.00024 0.00000 -0.02965 -0.02765 -1.91212 D70 1.31565 -0.00079 0.00000 -0.11732 -0.11586 1.19979 D71 0.02812 0.00064 0.00000 0.01926 0.01831 0.04642 D72 -3.05495 -0.00040 0.00000 -0.06842 -0.06991 -3.12486 D73 -2.27839 0.00021 0.00000 -0.05156 -0.04906 -2.32745 D74 0.92173 -0.00083 0.00000 -0.13924 -0.13727 0.78446 D75 2.67592 0.00000 0.00000 0.02497 0.02536 2.70128 D76 -0.40715 -0.00104 0.00000 -0.06271 -0.06285 -0.47000 D77 1.99970 -0.00030 0.00000 -0.07390 -0.07551 1.92419 D78 -1.16765 0.00010 0.00000 -0.04516 -0.04618 -1.21383 D79 0.00978 0.00010 0.00000 -0.01115 -0.01051 -0.00073 D80 3.12562 0.00050 0.00000 0.01759 0.01882 -3.13874 D81 2.41200 -0.00029 0.00000 -0.08614 -0.08779 2.32422 D82 -0.75535 0.00011 0.00000 -0.05740 -0.05845 -0.81380 D83 -2.64907 0.00024 0.00000 -0.06311 -0.06317 -2.71224 D84 0.46677 0.00065 0.00000 -0.03437 -0.03384 0.43293 D85 -0.19484 0.00001 0.00000 0.12807 0.12800 -0.06684 D86 1.95359 0.00081 0.00000 0.15026 0.14950 2.10309 D87 -2.31006 0.00005 0.00000 0.14836 0.14793 -2.16214 D88 -2.35819 -0.00013 0.00000 0.12094 0.12165 -2.23654 D89 -0.20976 0.00067 0.00000 0.14313 0.14315 -0.06661 D90 1.80977 -0.00009 0.00000 0.14122 0.14158 1.95135 D91 1.87893 0.00001 0.00000 0.13132 0.13160 2.01053 D92 -2.25583 0.00081 0.00000 0.15352 0.15310 -2.10273 D93 -0.23630 0.00005 0.00000 0.15161 0.15153 -0.08477 D94 0.00779 0.00033 0.00000 0.02331 0.02201 0.02980 D95 -3.11285 -0.00011 0.00000 -0.00128 -0.00169 -3.11453 D96 -0.02192 -0.00058 0.00000 -0.02635 -0.02495 -0.04687 D97 3.07353 0.00030 0.00000 0.04249 0.04473 3.11827 Item Value Threshold Converged? Maximum Force 0.014781 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.334431 0.001800 NO RMS Displacement 0.079968 0.001200 NO Predicted change in Energy=-3.358980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815353 -0.655812 1.303095 2 6 0 1.165905 -1.325345 0.137802 3 6 0 1.183945 1.377541 0.089680 4 6 0 0.822297 0.740647 1.292073 5 6 0 -0.622318 -0.676670 -0.921704 6 6 0 -0.647173 0.735800 -0.875463 7 1 0 1.039214 2.464048 -0.044405 8 1 0 1.001280 -2.414588 0.057384 9 6 0 2.225117 0.765046 -0.777424 10 1 0 2.146515 1.162767 -1.825823 11 1 0 3.221658 1.108252 -0.379482 12 6 0 2.183337 -0.755747 -0.790976 13 1 0 2.013693 -1.125893 -1.838620 14 1 0 3.188850 -1.160523 -0.484767 15 1 0 0.391826 -1.203157 2.157944 16 1 0 0.403949 1.314289 2.130916 17 6 0 -0.301596 1.225384 -2.236303 18 6 0 -0.297363 -1.050004 -2.325789 19 8 0 -0.073246 0.118235 -3.080609 20 1 0 -1.233031 1.355369 -0.192778 21 1 0 -1.211033 -1.345126 -0.289414 22 8 0 -0.171819 2.318682 -2.770051 23 8 0 -0.165284 -2.106456 -2.921780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388909 0.000000 3 C 2.396406 2.703375 0.000000 4 C 1.396520 2.391387 1.407896 0.000000 5 C 2.648975 2.177401 2.916379 2.999419 0.000000 6 C 2.970132 2.926137 2.167101 2.618698 1.413445 7 H 3.405789 3.795886 1.104275 2.191652 3.659843 8 H 2.163252 1.104545 3.796664 3.392935 2.571973 9 C 2.887011 2.515811 1.486963 2.500263 3.194878 10 H 3.856080 3.317849 2.154489 3.413652 3.444909 11 H 3.425390 3.227398 2.108294 2.947230 4.272716 12 C 2.503298 1.490718 2.515007 2.903570 2.809812 13 H 3.395198 2.159808 3.267110 3.834663 2.826852 14 H 3.014079 2.122985 3.285027 3.517411 3.866527 15 H 1.099876 2.166818 3.400760 2.171039 3.284800 16 H 2.176198 3.394223 2.186101 1.098971 3.786242 17 C 4.160988 3.781025 2.764088 3.734642 2.334275 18 C 3.816062 2.878584 3.731185 4.189153 1.488768 19 O 4.539342 3.738661 3.635535 4.506633 2.365211 20 H 3.237030 3.612534 2.433526 2.609030 2.243543 21 H 2.667860 2.415106 3.645894 3.314510 1.092341 22 O 5.139323 4.850159 3.301803 4.469822 3.548446 23 O 4.573356 3.426841 4.798703 5.180528 2.500694 6 7 8 9 10 6 C 0.000000 7 H 2.553703 0.000000 8 H 3.675941 4.879846 0.000000 9 C 2.874111 2.197793 3.507813 0.000000 10 H 2.981640 2.468380 4.201845 1.124056 0.000000 11 H 3.918236 2.591047 4.187044 1.126606 1.802999 12 C 3.200568 3.497638 2.206519 1.521427 2.180129 13 H 3.387297 4.129951 2.506102 2.178644 2.292547 14 H 4.296947 4.237024 2.579161 2.173073 2.877946 15 H 3.747083 4.326413 2.500271 3.981352 4.954486 16 H 3.236946 2.541167 4.308232 3.475163 4.326116 17 C 1.486944 2.852451 4.495318 2.953730 2.483076 18 C 2.326996 4.397694 3.037775 3.471995 3.334496 19 O 2.360815 3.994864 4.173344 3.317454 2.755517 20 H 1.092316 2.532643 4.389453 3.556554 3.758359 21 H 2.234199 4.430964 2.481601 4.061786 4.463542 22 O 2.514148 2.986114 5.636878 3.482765 2.757241 23 O 3.535258 5.533499 3.214224 4.307877 4.151308 11 12 13 14 15 11 H 0.000000 12 C 2.173000 0.000000 13 H 2.929107 1.123987 0.000000 14 H 2.271454 1.126350 1.793074 0.000000 15 H 4.448493 3.479341 4.313809 3.848257 0.000000 16 H 3.779423 3.998590 4.929806 4.552161 2.517620 17 C 3.984322 3.491238 3.323736 4.576423 5.068339 18 C 4.563955 2.931913 2.363064 3.944016 4.538976 19 O 4.374084 3.331431 2.728682 4.360607 5.422620 20 H 4.465443 4.060323 4.405301 5.095881 3.835637 21 H 5.067141 3.481476 3.584266 4.408085 2.928971 22 O 4.323846 4.349208 4.184391 5.349905 6.083270 23 O 5.316860 3.446848 2.623486 4.252533 5.189404 16 17 18 19 20 16 H 0.000000 17 C 4.424737 0.000000 18 C 5.093520 2.277150 0.000000 19 O 5.368263 1.410948 1.408817 0.000000 20 H 2.842700 2.249547 3.348288 3.348906 0.000000 21 H 3.941909 3.350369 2.251381 3.350635 2.702312 22 O 5.035850 1.223532 3.400173 2.224439 2.948979 23 O 6.128234 3.404352 1.220139 2.232252 4.535610 21 22 23 21 H 0.000000 22 O 4.544999 0.000000 23 O 2.933013 4.427743 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325045 0.645430 -0.679046 2 6 0 1.414046 1.349987 0.097323 3 6 0 1.316454 -1.350275 0.182736 4 6 0 2.286340 -0.750079 -0.642648 5 6 0 -0.288764 0.717316 -1.103193 6 6 0 -0.288175 -0.696045 -1.118601 7 1 0 1.111132 -2.433700 0.123934 8 1 0 1.298796 2.439741 -0.041144 9 6 0 0.954552 -0.705703 1.472934 10 1 0 -0.045794 -1.074553 1.828968 11 1 0 1.711409 -1.052149 2.232134 12 6 0 0.959563 0.814504 1.412215 13 1 0 -0.059390 1.212469 1.670487 14 1 0 1.652861 1.218360 2.202723 15 1 0 2.949881 1.165351 -1.419985 16 1 0 2.873393 -1.350185 -1.351858 17 6 0 -1.406266 -1.144687 -0.247053 18 6 0 -1.435323 1.132277 -0.249005 19 8 0 -2.062633 -0.012623 0.280570 20 1 0 0.087601 -1.338993 -1.917703 21 1 0 0.068692 1.363237 -1.908315 22 8 0 -1.867385 -2.221592 0.106039 23 8 0 -1.904160 2.205975 0.091738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195040 0.8825318 0.6782856 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 470.7124209248 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=899367. SCF Done: E(RAM1) = -0.495492518439E-01 A.U. after 16 cycles Convg = 0.4985D-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 6 -0.000570010 0.003968077 0.004616764 2 6 0.001094525 -0.005053200 -0.007215207 3 6 -0.004999834 -0.002264423 0.012616795 4 6 0.003467486 0.005398864 -0.012024107 5 6 -0.003475863 0.005010640 -0.000496939 6 6 0.004525226 -0.000670352 -0.000838653 7 1 -0.000660156 -0.001356734 0.001662415 8 1 0.000247421 0.001098022 -0.000509714 9 6 0.000208842 -0.001060003 -0.000315052 10 1 -0.000621293 -0.000237673 0.000018615 11 1 0.000393220 -0.000373183 -0.000567734 12 6 0.000951779 -0.000382966 0.001490376 13 1 -0.000201623 -0.000388734 0.000168313 14 1 -0.000128806 0.000520531 0.000713678 15 1 0.000108892 0.000184553 0.000182383 16 1 0.000234594 -0.000129828 -0.000529963 17 6 0.000684202 0.003834199 -0.006083775 18 6 0.003649177 -0.001046144 0.001943680 19 8 -0.002189093 -0.000799052 0.001944600 20 1 -0.000477676 -0.000703755 -0.000243710 21 1 -0.000105162 -0.000236683 -0.000344122 22 8 -0.001162219 -0.003722735 0.004998881 23 8 -0.000973629 -0.001589421 -0.001187523 ------------------------------------------------------------------- Cartesian Forces: Max 0.012616795 RMS 0.003161248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012747070 RMS 0.001311700 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 32 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 --- -0.05090 0.00028 0.00277 0.00555 0.00635 Eigenvalues --- 0.00815 0.00920 0.00991 0.01132 0.01305 Eigenvalues --- 0.01568 0.01757 0.01823 0.02019 0.02266 Eigenvalues --- 0.02381 0.02566 0.02728 0.03236 0.03383 Eigenvalues --- 0.03531 0.03771 0.04847 0.04931 0.05608 Eigenvalues --- 0.05988 0.06322 0.06433 0.06695 0.07450 Eigenvalues --- 0.07537 0.08294 0.09866 0.10034 0.10231 Eigenvalues --- 0.10608 0.11018 0.11654 0.15388 0.18521 Eigenvalues --- 0.23013 0.25281 0.25917 0.27609 0.27967 Eigenvalues --- 0.28939 0.30592 0.32220 0.32263 0.32367 Eigenvalues --- 0.32807 0.33177 0.33885 0.36268 0.36572 Eigenvalues --- 0.37001 0.38324 0.42017 0.45214 0.54208 Eigenvalues --- 0.70309 0.88600 1.16787 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.42870 -0.42860 -0.23547 -0.22100 -0.19813 D64 R12 D56 D83 D67 1 -0.17083 -0.15194 -0.14216 0.13747 0.13584 RFO step: Lambda0=2.208737327D-05 Lambda=-1.91097472D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02689680 RMS(Int)= 0.00057848 Iteration 2 RMS(Cart)= 0.00065189 RMS(Int)= 0.00017735 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62466 0.00452 0.00000 0.02020 0.02018 2.64484 R2 2.63904 -0.00036 0.00000 -0.00099 -0.00090 2.63814 R3 2.07847 0.00001 0.00000 -0.00114 -0.00114 2.07732 R4 4.11469 -0.00003 0.00000 -0.01307 -0.01310 4.10159 R5 2.08729 -0.00097 0.00000 -0.00536 -0.00527 2.08202 R6 2.81705 -0.00207 0.00000 -0.00532 -0.00537 2.81168 R7 4.56389 0.00061 0.00000 -0.01602 -0.01611 4.54778 R8 2.66054 -0.01275 0.00000 -0.03908 -0.03898 2.62156 R9 4.09523 0.00008 0.00000 -0.00336 -0.00338 4.09185 R10 2.08678 -0.00121 0.00000 -0.00407 -0.00406 2.08271 R11 2.80995 0.00198 0.00000 0.00934 0.00934 2.81930 R12 4.59870 -0.00035 0.00000 -0.00077 -0.00066 4.59804 R13 2.07675 -0.00056 0.00000 0.00155 0.00155 2.07830 R14 2.67102 -0.00211 0.00000 -0.01223 -0.01228 2.65875 R15 4.86032 -0.00019 0.00000 -0.02954 -0.02963 4.83070 R16 2.81336 -0.00064 0.00000 0.00297 0.00293 2.81629 R17 2.06423 -0.00035 0.00000 0.00057 0.00069 2.06492 R18 4.82580 -0.00036 0.00000 -0.00228 -0.00226 4.82354 R19 2.80992 -0.00077 0.00000 0.00538 0.00542 2.81534 R20 2.06418 0.00024 0.00000 0.00261 0.00257 2.06675 R21 2.12416 -0.00006 0.00000 -0.00006 -0.00006 2.12410 R22 2.12898 0.00003 0.00000 -0.00080 -0.00080 2.12817 R23 2.87508 -0.00014 0.00000 0.00253 0.00248 2.87756 R24 2.12403 0.00000 0.00000 0.00026 0.00026 2.12429 R25 2.12849 -0.00011 0.00000 -0.00017 -0.00017 2.12833 R26 2.66630 0.00021 0.00000 -0.00498 -0.00496 2.66135 R27 2.31214 -0.00563 0.00000 -0.00998 -0.00998 2.30216 R28 2.66228 -0.00020 0.00000 0.00251 0.00249 2.66477 R29 2.30573 0.00185 0.00000 0.00083 0.00083 2.30656 A1 2.06480 -0.00090 0.00000 -0.00241 -0.00267 2.06213 A2 2.10527 0.00068 0.00000 0.00093 0.00105 2.10631 A3 2.10095 0.00017 0.00000 0.00007 0.00018 2.10113 A4 1.62819 -0.00092 0.00000 0.00463 0.00483 1.63301 A5 2.09306 0.00124 0.00000 0.00638 0.00643 2.09950 A6 2.10691 -0.00166 0.00000 -0.02229 -0.02252 2.08439 A7 1.47460 0.00017 0.00000 0.01364 0.01382 1.48843 A8 1.71482 0.00086 0.00000 0.01590 0.01582 1.73063 A9 2.01880 0.00036 0.00000 0.01112 0.01125 2.03005 A10 1.40236 -0.00009 0.00000 -0.01514 -0.01517 1.38719 A11 2.17080 0.00066 0.00000 0.01712 0.01710 2.18789 A12 1.60015 0.00076 0.00000 0.00714 0.00730 1.60745 A13 2.11195 -0.00105 0.00000 -0.00564 -0.00563 2.10632 A14 2.08466 0.00033 0.00000 0.00487 0.00445 2.08911 A15 1.40999 0.00023 0.00000 0.00389 0.00406 1.41405 A16 1.78233 -0.00092 0.00000 -0.03211 -0.03208 1.75025 A17 2.01114 0.00069 0.00000 0.00977 0.00989 2.02103 A18 1.43508 0.00010 0.00000 0.00165 0.00169 1.43677 A19 2.24465 -0.00078 0.00000 -0.03111 -0.03109 2.21356 A20 2.04921 0.00234 0.00000 0.01373 0.01359 2.06280 A21 2.11069 -0.00100 0.00000 -0.01213 -0.01205 2.09864 A22 2.11010 -0.00133 0.00000 -0.00208 -0.00202 2.10808 A23 1.87154 -0.00008 0.00000 0.00058 0.00050 1.87204 A24 1.77721 -0.00107 0.00000 -0.01529 -0.01526 1.76195 A25 2.31026 -0.00032 0.00000 0.00265 0.00260 2.31286 A26 1.86010 0.00156 0.00000 0.00576 0.00557 1.86567 A27 2.19335 -0.00001 0.00000 0.01292 0.01303 2.20637 A28 1.62261 -0.00101 0.00000 -0.01317 -0.01314 1.60947 A29 1.27277 0.00015 0.00000 -0.00954 -0.00956 1.26322 A30 2.10609 -0.00132 0.00000 -0.01075 -0.01079 2.09530 A31 1.87092 0.00045 0.00000 0.00835 0.00821 1.87913 A32 1.68476 0.00063 0.00000 0.02719 0.02725 1.71201 A33 2.31221 0.00022 0.00000 0.00812 0.00794 2.32015 A34 1.87025 -0.00016 0.00000 0.00089 0.00041 1.87066 A35 2.21017 -0.00043 0.00000 -0.01480 -0.01475 2.19542 A36 1.49225 0.00077 0.00000 0.02509 0.02515 1.51740 A37 1.33556 -0.00011 0.00000 0.00143 0.00151 1.33707 A38 2.10584 0.00028 0.00000 -0.00161 -0.00186 2.10398 A39 1.92749 -0.00001 0.00000 -0.00698 -0.00654 1.92095 A40 1.86283 0.00000 0.00000 0.00975 0.00995 1.87278 A41 1.97981 0.00055 0.00000 0.00588 0.00487 1.98468 A42 1.85825 0.00014 0.00000 -0.00182 -0.00197 1.85628 A43 1.92139 -0.00038 0.00000 -0.00051 -0.00024 1.92114 A44 1.90916 -0.00031 0.00000 -0.00657 -0.00627 1.90289 A45 1.97701 -0.00077 0.00000 0.00179 0.00074 1.97775 A46 1.93038 -0.00057 0.00000 -0.00584 -0.00562 1.92476 A47 1.87821 0.00069 0.00000 -0.00361 -0.00320 1.87501 A48 1.91944 0.00077 0.00000 0.00253 0.00294 1.92238 A49 1.90952 -0.00015 0.00000 -0.00466 -0.00443 1.90509 A50 1.84397 0.00009 0.00000 0.01022 0.01005 1.85402 A51 1.90382 -0.00056 0.00000 -0.00321 -0.00325 1.90057 A52 2.37186 -0.00309 0.00000 -0.02834 -0.02832 2.34354 A53 2.00750 0.00365 0.00000 0.03156 0.03157 2.03907 A54 1.90931 -0.00157 0.00000 -0.00646 -0.00689 1.90242 A55 2.34820 0.00081 0.00000 0.00866 0.00845 2.35665 A56 2.02535 0.00079 0.00000 -0.00115 -0.00134 2.02400 A57 1.88003 0.00077 0.00000 0.00516 0.00503 1.88506 D1 -1.19224 0.00035 0.00000 0.00703 0.00713 -1.18512 D2 -2.95440 0.00045 0.00000 0.01304 0.01307 -2.94133 D3 0.58130 0.00050 0.00000 0.02458 0.02438 0.60568 D4 -1.63614 0.00014 0.00000 0.00204 0.00218 -1.63396 D5 1.78305 0.00005 0.00000 -0.00249 -0.00241 1.78064 D6 0.02089 0.00014 0.00000 0.00351 0.00354 0.02443 D7 -2.72660 0.00020 0.00000 0.01506 0.01484 -2.71175 D8 1.33915 -0.00017 0.00000 -0.00749 -0.00735 1.33180 D9 0.00268 -0.00023 0.00000 -0.00121 -0.00122 0.00146 D10 2.97198 -0.00028 0.00000 -0.00444 -0.00440 2.96758 D11 -2.97304 0.00003 0.00000 0.00821 0.00820 -2.96484 D12 -0.00374 -0.00002 0.00000 0.00497 0.00502 0.00128 D13 0.98069 -0.00209 0.00000 -0.01047 -0.01030 0.97039 D14 2.93062 -0.00084 0.00000 -0.01029 -0.01032 2.92030 D15 -1.14321 -0.00034 0.00000 0.00888 0.00917 -1.13404 D16 0.80672 0.00090 0.00000 0.00905 0.00915 0.81587 D17 -0.52285 0.00050 0.00000 -0.06349 -0.06324 -0.58609 D18 -2.68682 0.00049 0.00000 -0.06364 -0.06333 -2.75015 D19 1.59020 0.00030 0.00000 -0.07072 -0.07054 1.51966 D20 1.20214 -0.00045 0.00000 -0.05340 -0.05345 1.14869 D21 -0.96183 -0.00045 0.00000 -0.05355 -0.05354 -1.01537 D22 -2.96800 -0.00065 0.00000 -0.06063 -0.06075 -3.02875 D23 2.99692 0.00034 0.00000 -0.05179 -0.05171 2.94521 D24 0.83295 0.00033 0.00000 -0.05194 -0.05181 0.78114 D25 -1.17321 0.00013 0.00000 -0.05902 -0.05902 -1.23223 D26 1.32251 -0.00017 0.00000 -0.04931 -0.04941 1.27310 D27 -0.84146 -0.00018 0.00000 -0.04947 -0.04950 -0.89096 D28 -2.84763 -0.00038 0.00000 -0.05654 -0.05671 -2.90434 D29 1.21353 -0.00036 0.00000 -0.01279 -0.01272 1.20082 D30 -1.75582 -0.00034 0.00000 -0.00851 -0.00849 -1.76431 D31 2.95044 0.00012 0.00000 -0.00716 -0.00702 2.94342 D32 -0.01892 0.00014 0.00000 -0.00288 -0.00279 -0.02170 D33 -0.61797 0.00020 0.00000 0.01943 0.01948 -0.59849 D34 2.69585 0.00022 0.00000 0.02371 0.02371 2.71957 D35 1.63999 -0.00050 0.00000 -0.01359 -0.01355 1.62643 D36 -1.32937 -0.00048 0.00000 -0.00931 -0.00932 -1.33870 D37 -1.10570 -0.00055 0.00000 0.00794 0.00793 -1.09777 D38 -3.03005 -0.00072 0.00000 -0.00510 -0.00506 -3.03512 D39 0.99944 -0.00016 0.00000 0.00972 0.00935 1.00879 D40 -0.92492 -0.00033 0.00000 -0.00332 -0.00365 -0.92856 D41 2.79321 0.00019 0.00000 -0.06311 -0.06318 2.73003 D42 -1.47694 0.00035 0.00000 -0.06340 -0.06337 -1.54031 D43 0.62683 0.00029 0.00000 -0.06139 -0.06139 0.56544 D44 1.06610 -0.00026 0.00000 -0.05366 -0.05373 1.01237 D45 3.07913 -0.00010 0.00000 -0.05394 -0.05392 3.02521 D46 -1.10028 -0.00016 0.00000 -0.05194 -0.05194 -1.15222 D47 -0.75145 -0.00015 0.00000 -0.04159 -0.04154 -0.79300 D48 1.26158 0.00001 0.00000 -0.04187 -0.04173 1.21985 D49 -2.91784 -0.00005 0.00000 -0.03987 -0.03975 -2.95759 D50 1.00527 0.00012 0.00000 -0.05002 -0.05002 0.95525 D51 3.01831 0.00028 0.00000 -0.05031 -0.05021 2.96810 D52 -1.16111 0.00022 0.00000 -0.04830 -0.04823 -1.20934 D53 0.07286 -0.00080 0.00000 -0.00474 -0.00471 0.06815 D54 0.12260 -0.00104 0.00000 -0.01157 -0.01155 0.11105 D55 1.86560 0.00001 0.00000 0.02916 0.02921 1.89481 D56 -1.73936 -0.00058 0.00000 -0.00510 -0.00497 -1.74434 D57 0.10298 -0.00027 0.00000 -0.00204 -0.00213 0.10085 D58 0.15272 -0.00051 0.00000 -0.00887 -0.00897 0.14375 D59 1.89572 0.00054 0.00000 0.03186 0.03179 1.92751 D60 -1.70924 -0.00004 0.00000 -0.00240 -0.00239 -1.71163 D61 -1.81966 -0.00022 0.00000 0.00980 0.00991 -1.80975 D62 -1.76992 -0.00046 0.00000 0.00297 0.00308 -1.76685 D63 -0.02692 0.00059 0.00000 0.04370 0.04383 0.01691 D64 2.65130 0.00000 0.00000 0.00944 0.00965 2.66095 D65 1.84002 -0.00032 0.00000 -0.00160 -0.00164 1.83838 D66 1.88976 -0.00055 0.00000 -0.00844 -0.00848 1.88128 D67 -2.65043 0.00050 0.00000 0.03230 0.03228 -2.61814 D68 0.02780 -0.00009 0.00000 -0.00197 -0.00190 0.02590 D69 -1.91212 -0.00077 0.00000 -0.04456 -0.04437 -1.95649 D70 1.19979 0.00025 0.00000 0.00257 0.00273 1.20252 D71 0.04642 -0.00075 0.00000 -0.04814 -0.04812 -0.00170 D72 -3.12486 0.00026 0.00000 -0.00101 -0.00102 -3.12588 D73 -2.32745 -0.00051 0.00000 -0.04693 -0.04680 -2.37425 D74 0.78446 0.00051 0.00000 0.00019 0.00030 0.78475 D75 2.70128 -0.00026 0.00000 -0.02927 -0.02933 2.67195 D76 -0.47000 0.00076 0.00000 0.01786 0.01777 -0.45223 D77 1.92419 0.00039 0.00000 -0.00688 -0.00688 1.91731 D78 -1.21383 0.00023 0.00000 -0.00783 -0.00788 -1.22171 D79 -0.00073 -0.00029 0.00000 -0.02615 -0.02617 -0.02689 D80 -3.13874 -0.00045 0.00000 -0.02710 -0.02717 3.11727 D81 2.32422 0.00019 0.00000 -0.00859 -0.00845 2.31577 D82 -0.81380 0.00002 0.00000 -0.00954 -0.00945 -0.82325 D83 -2.71224 0.00047 0.00000 0.00992 0.01002 -2.70222 D84 0.43293 0.00031 0.00000 0.00897 0.00902 0.44195 D85 -0.06684 0.00077 0.00000 0.08207 0.08229 0.01545 D86 2.10309 0.00005 0.00000 0.07767 0.07772 2.18081 D87 -2.16214 0.00051 0.00000 0.08874 0.08896 -2.07318 D88 -2.23654 0.00067 0.00000 0.08731 0.08750 -2.14903 D89 -0.06661 -0.00005 0.00000 0.08291 0.08293 0.01632 D90 1.95135 0.00042 0.00000 0.09399 0.09417 2.04552 D91 2.01053 0.00091 0.00000 0.09366 0.09367 2.10420 D92 -2.10273 0.00019 0.00000 0.08925 0.08910 -2.01362 D93 -0.08477 0.00065 0.00000 0.10033 0.10034 0.01557 D94 0.02980 -0.00017 0.00000 -0.00403 -0.00408 0.02572 D95 -3.11453 -0.00006 0.00000 -0.00342 -0.00340 -3.11793 D96 -0.04687 0.00059 0.00000 0.03180 0.03167 -0.01520 D97 3.11827 -0.00022 0.00000 -0.00580 -0.00557 3.11270 Item Value Threshold Converged? Maximum Force 0.012747 0.000450 NO RMS Force 0.001312 0.000300 NO Maximum Displacement 0.149199 0.001800 NO RMS Displacement 0.026891 0.001200 NO Predicted change in Energy=-1.110400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814912 -0.654055 1.304427 2 6 0 1.153208 -1.335044 0.129410 3 6 0 1.192970 1.376296 0.105279 4 6 0 0.837912 0.741687 1.286683 5 6 0 -0.618373 -0.664327 -0.930103 6 6 0 -0.629558 0.741559 -0.876598 7 1 0 1.047781 2.462119 -0.015497 8 1 0 0.968043 -2.417569 0.041530 9 6 0 2.209496 0.753467 -0.791686 10 1 0 2.074706 1.125157 -1.843878 11 1 0 3.220924 1.116094 -0.454345 12 6 0 2.195141 -0.769040 -0.769359 13 1 0 2.070209 -1.170346 -1.811955 14 1 0 3.193476 -1.142710 -0.405814 15 1 0 0.382947 -1.192214 2.160109 16 1 0 0.424508 1.313279 2.130435 17 6 0 -0.313459 1.236585 -2.245748 18 6 0 -0.271283 -1.041754 -2.329431 19 8 0 -0.083322 0.131814 -3.088301 20 1 0 -1.222294 1.350708 -0.188317 21 1 0 -1.212538 -1.341747 -0.311979 22 8 0 -0.218143 2.341649 -2.749612 23 8 0 -0.137189 -2.094871 -2.931744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399590 0.000000 3 C 2.388140 2.711739 0.000000 4 C 1.396045 2.398229 1.387267 0.000000 5 C 2.654719 2.170467 2.918411 3.001963 0.000000 6 C 2.964979 2.915919 2.165313 2.614048 1.406949 7 H 3.392192 3.801389 1.102124 2.167857 3.658858 8 H 2.174474 1.101758 3.801062 3.398270 2.556295 9 C 2.884384 2.515162 1.491908 2.490181 3.166409 10 H 3.829425 3.285668 2.154005 3.387790 3.360047 11 H 3.466353 3.259493 2.119783 2.974913 4.258691 12 C 2.493760 1.487875 2.524244 2.889927 2.820047 13 H 3.399141 2.153350 3.306164 3.843954 2.874403 14 H 2.970063 2.118054 3.257090 3.458928 3.877360 15 H 1.099273 2.176566 3.387582 2.170216 3.291005 16 H 2.169126 3.398340 2.166971 1.099790 3.790174 17 C 4.177497 3.795493 2.795742 3.748153 2.331816 18 C 3.812486 2.856763 3.730793 4.181776 1.490316 19 O 4.551974 3.746244 3.657404 4.512327 2.361766 20 H 3.224526 3.599614 2.433178 2.605950 2.230546 21 H 2.682581 2.406579 3.653537 3.331780 1.092706 22 O 5.145549 4.866975 3.327694 4.468423 3.536480 23 O 4.574668 3.407804 4.800191 5.176100 2.506903 6 7 8 9 10 6 C 0.000000 7 H 2.552506 0.000000 8 H 3.657236 4.880673 0.000000 9 C 2.840349 2.207158 3.505841 0.000000 10 H 2.897554 2.486970 4.162977 1.124024 0.000000 11 H 3.891630 2.593631 4.219969 1.126181 1.801305 12 C 3.205049 3.510717 2.209290 1.522738 2.181073 13 H 3.437879 4.179405 2.491132 2.182064 2.295730 14 H 4.288088 4.213212 2.603447 2.170853 2.909106 15 H 3.739817 4.304580 2.516388 3.979328 4.925867 16 H 3.237308 2.512633 4.310242 3.469634 4.307401 17 C 1.489813 2.885988 4.497414 2.951780 2.424303 18 C 2.327937 4.401289 3.008363 3.426623 3.230314 19 O 2.358346 4.018935 4.171398 3.304225 2.681865 20 H 1.093677 2.533444 4.364667 3.535242 3.696209 21 H 2.235805 4.434674 2.457091 4.041084 4.386149 22 O 2.497545 3.015371 5.643374 3.499890 2.749066 23 O 3.537144 5.538484 3.188421 4.266123 4.055183 11 12 13 14 15 11 H 0.000000 12 C 2.169146 0.000000 13 H 2.897422 1.124127 0.000000 14 H 2.259492 1.126262 1.799923 0.000000 15 H 4.496417 3.470577 4.315625 3.805980 0.000000 16 H 3.813123 3.984971 4.941574 4.486828 2.506014 17 C 3.964278 3.534874 3.415167 4.620065 5.078939 18 C 4.513066 2.931117 2.401437 3.964221 4.539452 19 O 4.338729 3.373489 2.821768 4.422392 5.432887 20 H 4.457353 4.063226 4.453368 5.075772 3.815542 21 H 5.071177 3.485609 3.613272 4.411506 2.946040 22 O 4.312472 4.407010 4.295331 5.410481 6.079051 23 O 5.265427 3.445795 2.642211 4.287221 5.197336 16 17 18 19 20 16 H 0.000000 17 C 4.438632 0.000000 18 C 5.091238 2.280266 0.000000 19 O 5.374844 1.408324 1.410134 0.000000 20 H 2.844287 2.252117 3.348532 3.345574 0.000000 21 H 3.961624 3.345983 2.246346 3.339832 2.695311 22 O 5.028459 1.218249 3.409809 2.239700 2.924126 23 O 6.128348 3.405916 1.220581 2.232832 4.536063 21 22 23 21 H 0.000000 22 O 4.527503 0.000000 23 O 2.930315 4.440995 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334416 0.596841 -0.699117 2 6 0 1.422764 1.343579 0.055950 3 6 0 1.314523 -1.361582 0.210612 4 6 0 2.274855 -0.795396 -0.615044 5 6 0 -0.286530 0.689599 -1.110906 6 6 0 -0.295159 -0.717109 -1.086368 7 1 0 1.104540 -2.442752 0.169929 8 1 0 1.308469 2.424950 -0.121372 9 6 0 0.928777 -0.672471 1.476359 10 1 0 -0.101403 -0.993179 1.791490 11 1 0 1.631980 -1.029970 2.280089 12 6 0 1.000800 0.846292 1.393270 13 1 0 0.012523 1.297135 1.682597 14 1 0 1.750432 1.222368 2.144991 15 1 0 2.962332 1.081578 -1.460138 16 1 0 2.857515 -1.417728 -1.309844 17 6 0 -1.437567 -1.135246 -0.226362 18 6 0 -1.411101 1.144787 -0.245352 19 8 0 -2.073051 0.015470 0.278998 20 1 0 0.071544 -1.372908 -1.881092 21 1 0 0.063989 1.321945 -1.930224 22 8 0 -1.901277 -2.211067 0.107873 23 8 0 -1.867746 2.229698 0.077544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203944 0.8827567 0.6759090 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 470.7295747710 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=899367. SCF Done: E(RAM1) = -0.501243899193E-01 A.U. after 15 cycles Convg = 0.2725D-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 6 0.000498081 -0.004555128 -0.004407178 2 6 -0.001739830 0.002857895 0.005470203 3 6 0.003340268 0.002771648 -0.006805818 4 6 -0.002029747 -0.003080019 0.006624252 5 6 0.000956381 -0.003241072 -0.000628821 6 6 -0.001706947 0.002789235 -0.000749219 7 1 0.000215464 0.000393954 -0.000082710 8 1 0.000458318 -0.000054771 -0.000051813 9 6 -0.000170930 0.000657739 0.000030974 10 1 0.000041748 -0.000211619 -0.000030398 11 1 -0.000163131 0.000118806 -0.000042311 12 6 0.000417338 0.000692502 -0.000379281 13 1 0.000259536 0.000191519 0.000042406 14 1 -0.000017258 0.000053393 0.000037476 15 1 0.000221563 -0.000129420 -0.000013986 16 1 0.000112436 0.000033904 0.000363731 17 6 -0.000315134 -0.004097510 0.004576413 18 6 -0.001511419 0.000218280 0.000445623 19 8 0.000176680 0.000555819 -0.001238465 20 1 0.000311988 -0.000065819 -0.000692525 21 1 -0.000241027 0.000395211 0.000180692 22 8 0.000595480 0.003381884 -0.003224505 23 8 0.000290142 0.000323570 0.000575261 ------------------------------------------------------------------- Cartesian Forces: Max 0.006805818 RMS 0.002068131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007483650 RMS 0.000870482 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 23 24 29 30 32 36 37 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 --- -0.05035 -0.00244 0.00214 0.00528 0.00591 Eigenvalues --- 0.00760 0.00922 0.00936 0.01114 0.01305 Eigenvalues --- 0.01565 0.01752 0.01821 0.02027 0.02284 Eigenvalues --- 0.02432 0.02596 0.02719 0.03235 0.03381 Eigenvalues --- 0.03535 0.03781 0.04833 0.05016 0.05635 Eigenvalues --- 0.06002 0.06327 0.06435 0.06695 0.07492 Eigenvalues --- 0.07551 0.08289 0.09879 0.10050 0.10271 Eigenvalues --- 0.10833 0.11029 0.11668 0.15408 0.18775 Eigenvalues --- 0.23021 0.25308 0.25949 0.27966 0.28476 Eigenvalues --- 0.28956 0.30845 0.32262 0.32358 0.32401 Eigenvalues --- 0.32834 0.33196 0.34151 0.36281 0.36578 Eigenvalues --- 0.37012 0.38381 0.42525 0.45450 0.54347 Eigenvalues --- 0.70491 0.88957 1.16797 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 0.43157 0.42810 0.23715 0.22258 0.19378 D64 R12 D67 D56 D83 1 0.16760 0.15953 -0.14031 0.13957 -0.13880 RFO step: Lambda0=2.368829290D-07 Lambda=-2.58545214D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04762668 RMS(Int)= 0.00186642 Iteration 2 RMS(Cart)= 0.00210567 RMS(Int)= 0.00050084 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00050084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64484 -0.00482 0.00000 -0.03885 -0.03870 2.60614 R2 2.63814 0.00106 0.00000 0.00409 0.00442 2.64256 R3 2.07732 -0.00003 0.00000 0.00146 0.00146 2.07879 R4 4.10159 0.00041 0.00000 -0.08560 -0.08574 4.01585 R5 2.08202 0.00000 0.00000 0.00294 0.00302 2.08504 R6 2.81168 0.00152 0.00000 0.01393 0.01386 2.82553 R7 4.54778 -0.00003 0.00000 -0.09312 -0.09284 4.45494 R8 2.62156 0.00748 0.00000 0.04821 0.04837 2.66993 R9 4.09185 0.00044 0.00000 0.08480 0.08420 4.17605 R10 2.08271 0.00026 0.00000 -0.00252 -0.00239 2.08032 R11 2.81930 -0.00107 0.00000 -0.01476 -0.01475 2.80454 R12 4.59804 0.00026 0.00000 0.05791 0.05803 4.65607 R13 2.07830 0.00025 0.00000 -0.00091 -0.00091 2.07739 R14 2.65875 0.00221 0.00000 0.02237 0.02218 2.68093 R15 4.83070 0.00012 0.00000 -0.13930 -0.13931 4.69139 R16 2.81629 -0.00099 0.00000 -0.02114 -0.02102 2.79527 R17 2.06492 0.00012 0.00000 0.00241 0.00223 2.06714 R18 4.82354 0.00033 0.00000 0.05163 0.05175 4.87528 R19 2.81534 -0.00051 0.00000 -0.02059 -0.02068 2.79465 R20 2.06675 -0.00093 0.00000 -0.00880 -0.00881 2.05794 R21 2.12410 -0.00005 0.00000 0.00157 0.00157 2.12567 R22 2.12817 -0.00012 0.00000 -0.00050 -0.00050 2.12768 R23 2.87756 -0.00016 0.00000 0.00025 0.00018 2.87773 R24 2.12429 -0.00014 0.00000 -0.00259 -0.00259 2.12170 R25 2.12833 -0.00002 0.00000 0.00064 0.00064 2.12896 R26 2.66135 0.00015 0.00000 0.00551 0.00542 2.66676 R27 2.30216 0.00445 0.00000 0.01297 0.01297 2.31513 R28 2.66477 0.00033 0.00000 -0.00271 -0.00268 2.66208 R29 2.30656 -0.00053 0.00000 0.00070 0.00070 2.30726 A1 2.06213 0.00069 0.00000 -0.00703 -0.00754 2.05459 A2 2.10631 -0.00047 0.00000 0.00961 0.00981 2.11612 A3 2.10113 -0.00016 0.00000 -0.00242 -0.00204 2.09909 A4 1.63301 0.00072 0.00000 0.03341 0.03388 1.66690 A5 2.09950 -0.00053 0.00000 0.01460 0.01478 2.11428 A6 2.08439 0.00080 0.00000 -0.01352 -0.01554 2.06885 A7 1.48843 -0.00003 0.00000 0.02782 0.02795 1.51638 A8 1.73063 -0.00039 0.00000 0.03986 0.03965 1.77028 A9 2.03005 -0.00035 0.00000 -0.01554 -0.01449 2.01556 A10 1.38719 0.00024 0.00000 -0.03642 -0.03614 1.35105 A11 2.18789 -0.00028 0.00000 0.04974 0.04964 2.23753 A12 1.60745 -0.00059 0.00000 -0.01112 -0.01093 1.59652 A13 2.10632 0.00070 0.00000 -0.00409 -0.00442 2.10190 A14 2.08911 -0.00069 0.00000 0.00556 0.00410 2.09321 A15 1.41405 0.00004 0.00000 -0.01160 -0.01128 1.40277 A16 1.75025 0.00068 0.00000 -0.03138 -0.03168 1.71857 A17 2.02103 0.00002 0.00000 0.01975 0.01984 2.04087 A18 1.43677 -0.00017 0.00000 -0.00631 -0.00621 1.43055 A19 2.21356 0.00040 0.00000 -0.03897 -0.03924 2.17432 A20 2.06280 -0.00123 0.00000 0.00149 0.00104 2.06384 A21 2.09864 0.00048 0.00000 0.00133 0.00158 2.10022 A22 2.10808 0.00075 0.00000 -0.00469 -0.00447 2.10361 A23 1.87204 -0.00008 0.00000 0.00579 0.00529 1.87733 A24 1.76195 0.00064 0.00000 0.00252 0.00268 1.76463 A25 2.31286 -0.00005 0.00000 0.02231 0.02207 2.33493 A26 1.86567 -0.00043 0.00000 0.00384 0.00390 1.86957 A27 2.20637 -0.00006 0.00000 -0.00830 -0.00823 2.19814 A28 1.60947 0.00029 0.00000 -0.00742 -0.00745 1.60201 A29 1.26322 0.00016 0.00000 -0.01463 -0.01441 1.24880 A30 2.09530 0.00039 0.00000 0.00575 0.00570 2.10099 A31 1.87913 -0.00031 0.00000 -0.01452 -0.01501 1.86412 A32 1.71201 0.00001 0.00000 -0.00012 -0.00011 1.71190 A33 2.32015 -0.00027 0.00000 -0.01945 -0.01992 2.30023 A34 1.87066 -0.00021 0.00000 -0.00976 -0.00992 1.86074 A35 2.19542 0.00035 0.00000 0.00586 0.00586 2.20128 A36 1.51740 0.00019 0.00000 0.00630 0.00638 1.52378 A37 1.33707 -0.00007 0.00000 -0.00303 -0.00294 1.33413 A38 2.10398 -0.00009 0.00000 0.01618 0.01610 2.12008 A39 1.92095 0.00008 0.00000 0.00255 0.00330 1.92425 A40 1.87278 0.00018 0.00000 0.01230 0.01307 1.88585 A41 1.98468 -0.00037 0.00000 -0.00624 -0.00879 1.97590 A42 1.85628 -0.00007 0.00000 -0.00932 -0.00976 1.84652 A43 1.92114 0.00017 0.00000 -0.00025 0.00028 1.92142 A44 1.90289 0.00003 0.00000 0.00096 0.00205 1.90494 A45 1.97775 0.00077 0.00000 0.00337 0.00034 1.97809 A46 1.92476 0.00019 0.00000 0.00187 0.00286 1.92762 A47 1.87501 -0.00048 0.00000 -0.01616 -0.01542 1.85959 A48 1.92238 -0.00064 0.00000 0.00534 0.00602 1.92840 A49 1.90509 0.00001 0.00000 -0.00894 -0.00788 1.89722 A50 1.85402 0.00010 0.00000 0.01458 0.01413 1.86815 A51 1.90057 0.00028 0.00000 0.00763 0.00746 1.90803 A52 2.34354 0.00164 0.00000 0.02657 0.02661 2.37015 A53 2.03907 -0.00192 0.00000 -0.03417 -0.03412 2.00495 A54 1.90242 0.00058 0.00000 0.00206 0.00175 1.90416 A55 2.35665 -0.00058 0.00000 -0.01594 -0.01647 2.34018 A56 2.02400 0.00001 0.00000 0.01309 0.01251 2.03651 A57 1.88506 -0.00022 0.00000 -0.00479 -0.00482 1.88024 D1 -1.18512 -0.00033 0.00000 -0.03268 -0.03292 -1.21804 D2 -2.94133 -0.00050 0.00000 -0.01305 -0.01408 -2.95540 D3 0.60568 -0.00020 0.00000 0.03092 0.02987 0.63555 D4 -1.63396 -0.00012 0.00000 -0.04224 -0.04275 -1.67671 D5 1.78064 0.00001 0.00000 -0.03199 -0.03174 1.74890 D6 0.02443 -0.00017 0.00000 -0.01236 -0.01290 0.01153 D7 -2.71175 0.00014 0.00000 0.03161 0.03105 -2.68070 D8 1.33180 0.00022 0.00000 -0.04155 -0.04157 1.29023 D9 0.00146 0.00015 0.00000 0.02504 0.02484 0.02630 D10 2.96758 0.00025 0.00000 0.01268 0.01296 2.98054 D11 -2.96484 -0.00015 0.00000 0.02308 0.02242 -2.94242 D12 0.00128 -0.00006 0.00000 0.01073 0.01055 0.01183 D13 0.97039 0.00140 0.00000 -0.01353 -0.01324 0.95714 D14 2.92030 0.00116 0.00000 -0.00635 -0.00606 2.91424 D15 -1.13404 0.00048 0.00000 -0.01382 -0.01379 -1.14783 D16 0.81587 0.00025 0.00000 -0.00664 -0.00661 0.80927 D17 -0.58609 -0.00067 0.00000 -0.12960 -0.12980 -0.71589 D18 -2.75015 -0.00054 0.00000 -0.14054 -0.14020 -2.89035 D19 1.51966 -0.00050 0.00000 -0.14981 -0.14981 1.36984 D20 1.14869 0.00016 0.00000 -0.06990 -0.07056 1.07813 D21 -1.01537 0.00028 0.00000 -0.08084 -0.08096 -1.09633 D22 -3.02875 0.00032 0.00000 -0.09012 -0.09057 -3.11933 D23 2.94521 -0.00032 0.00000 -0.09418 -0.09500 2.85021 D24 0.78114 -0.00019 0.00000 -0.10512 -0.10540 0.67575 D25 -1.23223 -0.00015 0.00000 -0.11440 -0.11501 -1.34724 D26 1.27310 -0.00021 0.00000 -0.06140 -0.06154 1.21157 D27 -0.89096 -0.00009 0.00000 -0.07235 -0.07194 -0.96290 D28 -2.90434 -0.00005 0.00000 -0.08162 -0.08155 -2.98589 D29 1.20082 0.00020 0.00000 -0.03714 -0.03689 1.16393 D30 -1.76431 0.00014 0.00000 -0.02535 -0.02563 -1.78994 D31 2.94342 -0.00019 0.00000 -0.06028 -0.05941 2.88401 D32 -0.02170 -0.00026 0.00000 -0.04849 -0.04815 -0.06985 D33 -0.59849 -0.00012 0.00000 0.00504 0.00579 -0.59270 D34 2.71957 -0.00019 0.00000 0.01683 0.01705 2.73662 D35 1.62643 0.00021 0.00000 -0.04638 -0.04598 1.58046 D36 -1.33870 0.00015 0.00000 -0.03459 -0.03472 -1.37341 D37 -1.09777 0.00079 0.00000 -0.01120 -0.01107 -1.10884 D38 -3.03512 0.00110 0.00000 0.00342 0.00372 -3.03140 D39 1.00879 0.00004 0.00000 -0.01279 -0.01342 0.99536 D40 -0.92856 0.00035 0.00000 0.00183 0.00137 -0.92720 D41 2.73003 -0.00041 0.00000 -0.10697 -0.10731 2.62271 D42 -1.54031 -0.00035 0.00000 -0.10990 -0.10991 -1.65022 D43 0.56544 -0.00042 0.00000 -0.10402 -0.10377 0.46167 D44 1.01237 0.00006 0.00000 -0.07639 -0.07642 0.93595 D45 3.02521 0.00012 0.00000 -0.07931 -0.07901 2.94620 D46 -1.15222 0.00005 0.00000 -0.07344 -0.07288 -1.22510 D47 -0.79300 -0.00018 0.00000 -0.04987 -0.04958 -0.84258 D48 1.21985 -0.00012 0.00000 -0.05279 -0.05218 1.16767 D49 -2.95759 -0.00019 0.00000 -0.04692 -0.04604 -3.00363 D50 0.95525 -0.00016 0.00000 -0.06632 -0.06657 0.88869 D51 2.96810 -0.00010 0.00000 -0.06925 -0.06916 2.89894 D52 -1.20934 -0.00017 0.00000 -0.06337 -0.06302 -1.27236 D53 0.06815 0.00049 0.00000 0.03552 0.03552 0.10367 D54 0.11105 0.00037 0.00000 0.03634 0.03623 0.14728 D55 1.89481 0.00029 0.00000 0.02553 0.02555 1.92036 D56 -1.74434 0.00036 0.00000 0.05450 0.05460 -1.68974 D57 0.10085 -0.00007 0.00000 0.03607 0.03613 0.13699 D58 0.14375 -0.00019 0.00000 0.03688 0.03684 0.18060 D59 1.92751 -0.00027 0.00000 0.02608 0.02616 1.95367 D60 -1.71163 -0.00021 0.00000 0.05504 0.05520 -1.65643 D61 -1.80975 -0.00002 0.00000 0.02865 0.02860 -1.78115 D62 -1.76685 -0.00014 0.00000 0.02946 0.02931 -1.73754 D63 0.01691 -0.00022 0.00000 0.01866 0.01863 0.03554 D64 2.66095 -0.00015 0.00000 0.04762 0.04767 2.70863 D65 1.83838 0.00008 0.00000 0.02362 0.02346 1.86185 D66 1.88128 -0.00004 0.00000 0.02443 0.02417 1.90545 D67 -2.61814 -0.00012 0.00000 0.01363 0.01349 -2.60466 D68 0.02590 -0.00006 0.00000 0.04259 0.04253 0.06843 D69 -1.95649 0.00009 0.00000 -0.00742 -0.00708 -1.96357 D70 1.20252 -0.00012 0.00000 0.05369 0.05378 1.25630 D71 -0.00170 0.00013 0.00000 0.00122 0.00113 -0.00057 D72 -3.12588 -0.00009 0.00000 0.06233 0.06200 -3.06388 D73 -2.37425 0.00020 0.00000 -0.02140 -0.02124 -2.39549 D74 0.78475 -0.00001 0.00000 0.03971 0.03963 0.82438 D75 2.67195 -0.00010 0.00000 0.00102 0.00112 2.67307 D76 -0.45223 -0.00031 0.00000 0.06213 0.06199 -0.39024 D77 1.91731 -0.00015 0.00000 -0.05114 -0.05139 1.86592 D78 -1.22171 -0.00023 0.00000 -0.06620 -0.06649 -1.28819 D79 -0.02689 0.00024 0.00000 -0.03271 -0.03250 -0.05939 D80 3.11727 0.00016 0.00000 -0.04777 -0.04759 3.06968 D81 2.31577 -0.00003 0.00000 -0.05335 -0.05358 2.26218 D82 -0.82325 -0.00011 0.00000 -0.06841 -0.06868 -0.89194 D83 -2.70222 0.00003 0.00000 -0.05687 -0.05688 -2.75910 D84 0.44195 -0.00005 0.00000 -0.07193 -0.07198 0.36997 D85 0.01545 -0.00030 0.00000 0.14477 0.14465 0.16010 D86 2.18081 0.00003 0.00000 0.15381 0.15333 2.33414 D87 -2.07318 -0.00020 0.00000 0.16925 0.16922 -1.90396 D88 -2.14903 -0.00027 0.00000 0.14621 0.14654 -2.00249 D89 0.01632 0.00006 0.00000 0.15524 0.15523 0.17155 D90 2.04552 -0.00017 0.00000 0.17069 0.17112 2.21663 D91 2.10420 -0.00030 0.00000 0.15702 0.15697 2.26117 D92 -2.01362 0.00003 0.00000 0.16606 0.16565 -1.84798 D93 0.01557 -0.00020 0.00000 0.18151 0.18154 0.19711 D94 0.02572 -0.00016 0.00000 0.03350 0.03341 0.05913 D95 -3.11793 -0.00009 0.00000 0.04567 0.04509 -3.07284 D96 -0.01520 0.00003 0.00000 -0.02168 -0.02134 -0.03654 D97 3.11270 0.00019 0.00000 -0.07003 -0.07056 3.04214 Item Value Threshold Converged? Maximum Force 0.007484 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.295135 0.001800 NO RMS Displacement 0.047669 0.001200 NO Predicted change in Energy=-1.414383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.796047 -0.672781 1.293210 2 6 0 1.111411 -1.321840 0.117961 3 6 0 1.234356 1.384251 0.110657 4 6 0 0.872225 0.723468 1.305818 5 6 0 -0.607663 -0.665514 -0.945082 6 6 0 -0.639717 0.751049 -0.874451 7 1 0 1.074614 2.468060 0.002346 8 1 0 0.906065 -2.398065 -0.012308 9 6 0 2.197403 0.750030 -0.823612 10 1 0 1.982599 1.069647 -1.880497 11 1 0 3.224861 1.144911 -0.586783 12 6 0 2.212570 -0.769821 -0.729608 13 1 0 2.185460 -1.227256 -1.754595 14 1 0 3.179402 -1.092442 -0.249635 15 1 0 0.340984 -1.210914 2.137860 16 1 0 0.488226 1.292703 2.164304 17 6 0 -0.338591 1.249086 -2.233985 18 6 0 -0.239111 -1.024065 -2.332027 19 8 0 -0.054313 0.155591 -3.079512 20 1 0 -1.213723 1.345678 -0.165308 21 1 0 -1.201832 -1.352430 -0.335414 22 8 0 -0.291456 2.346271 -2.776995 23 8 0 -0.139744 -2.078878 -2.938838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379109 0.000000 3 C 2.412867 2.708893 0.000000 4 C 1.398382 2.377288 1.412864 0.000000 5 C 2.642046 2.125098 2.951127 3.030823 0.000000 6 C 2.964366 2.889326 2.209871 2.653357 1.418685 7 H 3.407170 3.791841 1.100859 2.187145 3.680619 8 H 2.166354 1.103358 3.798528 3.388594 2.482574 9 C 2.910176 2.521623 1.484100 2.508241 3.144346 10 H 3.810036 3.236049 2.150241 3.391957 3.255033 11 H 3.568966 3.323883 2.122691 3.048680 4.253735 12 C 2.471386 1.495208 2.510573 2.858215 2.830374 13 H 3.395148 2.160786 3.347198 3.859539 2.961824 14 H 2.869995 2.112898 3.169705 3.322654 3.873987 15 H 1.100047 2.164683 3.412118 2.171715 3.271379 16 H 2.171793 3.378123 2.186906 1.099310 3.834562 17 C 4.173976 3.774098 2.826619 3.777904 2.323652 18 C 3.786463 2.813365 3.733336 4.186032 1.479191 19 O 4.531005 3.710195 3.653416 4.517972 2.352913 20 H 3.200098 3.549949 2.463886 2.627268 2.240591 21 H 2.665682 2.357452 3.690991 3.362247 1.093885 22 O 5.183041 4.878919 3.404720 4.544999 3.539314 23 O 4.556649 3.388586 4.814648 5.185974 2.488294 6 7 8 9 10 6 C 0.000000 7 H 2.579889 0.000000 8 H 3.612431 4.869065 0.000000 9 C 2.837576 2.212348 3.498038 0.000000 10 H 2.826690 2.514973 4.083391 1.124856 0.000000 11 H 3.895234 2.592559 4.273116 1.125917 1.795154 12 C 3.235671 3.509212 2.207408 1.522831 2.181989 13 H 3.559491 4.239832 2.458294 2.185528 2.309278 14 H 4.286552 4.143767 2.632306 2.165289 2.960858 15 H 3.726270 4.316652 2.520291 4.007731 4.903371 16 H 3.286286 2.529699 4.305113 3.484741 4.317791 17 C 1.478868 2.912768 4.448227 2.944397 2.354798 18 C 2.331533 4.401149 2.929232 3.370361 3.086018 19 O 2.357873 4.014951 4.105024 3.242324 2.534195 20 H 1.089013 2.554278 4.304942 3.524761 3.637931 21 H 2.243024 4.460093 2.375075 4.026596 4.288862 22 O 2.507129 3.099309 5.620168 3.543743 2.757681 23 O 3.538383 5.549763 3.124128 4.235464 3.941781 11 12 13 14 15 11 H 0.000000 12 C 2.170560 0.000000 13 H 2.841006 1.122755 0.000000 14 H 2.263070 1.126598 1.808590 0.000000 15 H 4.614146 3.452502 4.307385 3.710901 0.000000 16 H 3.883233 3.949948 4.958686 4.331103 2.508083 17 C 3.927126 3.584349 3.568321 4.668691 5.062257 18 C 4.444035 2.939920 2.500653 4.003407 4.511243 19 O 4.236205 3.393698 2.946906 4.474673 5.407824 20 H 4.463069 4.066110 4.549755 5.025046 3.775958 21 H 5.088763 3.486109 3.674710 4.389780 2.918457 22 O 4.313327 4.491322 4.466600 5.500832 6.099947 23 O 5.219727 3.482485 2.744862 4.384244 5.172748 16 17 18 19 20 16 H 0.000000 17 C 4.475542 0.000000 18 C 5.110130 2.277438 0.000000 19 O 5.393049 1.411191 1.408713 0.000000 20 H 2.885572 2.248246 3.355626 3.354567 0.000000 21 H 4.012682 3.334312 2.240785 3.334816 2.703490 22 O 5.112177 1.225112 3.399986 2.224147 2.944941 23 O 6.148493 3.407594 1.220951 2.240522 4.535800 21 22 23 21 H 0.000000 22 O 4.524433 0.000000 23 O 2.904062 4.430706 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.330610 0.561539 -0.724241 2 6 0 1.428367 1.301233 0.011118 3 6 0 1.306900 -1.394414 0.249512 4 6 0 2.288055 -0.830324 -0.596254 5 6 0 -0.281554 0.696974 -1.096618 6 6 0 -0.316666 -0.721262 -1.090052 7 1 0 1.076967 -2.469711 0.197014 8 1 0 1.291518 2.380574 -0.172438 9 6 0 0.887592 -0.676572 1.478917 10 1 0 -0.182266 -0.920398 1.726410 11 1 0 1.498569 -1.070705 2.338601 12 6 0 1.072074 0.832148 1.385405 13 1 0 0.155250 1.363892 1.755894 14 1 0 1.923531 1.134373 2.058387 15 1 0 2.947082 1.027800 -1.506971 16 1 0 2.878617 -1.468059 -1.269317 17 6 0 -1.462521 -1.111895 -0.240657 18 6 0 -1.372633 1.163607 -0.213553 19 8 0 -2.050013 0.045950 0.312253 20 1 0 0.058767 -1.376408 -1.874770 21 1 0 0.073175 1.326703 -1.917711 22 8 0 -2.004802 -2.164802 0.072739 23 8 0 -1.820505 2.262069 0.075437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241869 0.8776941 0.6739285 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 470.6017014449 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=899367. SCF Done: E(RAM1) = -0.480367638742E-01 A.U. after 15 cycles Convg = 0.8196D-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 6 -0.004920866 0.013795690 0.015499729 2 6 0.008715632 -0.011974909 -0.018958800 3 6 -0.011368078 -0.011521913 0.016831575 4 6 0.002951013 0.008781757 -0.015131985 5 6 0.000543199 0.008770602 0.011884858 6 6 0.002158704 -0.008324120 0.001476746 7 1 0.001312432 0.000035533 0.000796082 8 1 0.001352490 -0.000633271 0.001060959 9 6 0.001695772 -0.001050470 -0.001236026 10 1 0.000736539 -0.000035815 -0.000007854 11 1 0.000034353 -0.000104418 0.000715906 12 6 -0.000791438 -0.000411966 0.000968750 13 1 -0.000499803 0.000801973 0.000028337 14 1 0.000251144 -0.000588366 -0.001209660 15 1 0.000205018 0.000256381 0.000349263 16 1 0.000628125 0.000282737 -0.000598739 17 6 0.001441774 0.010530598 -0.009402940 18 6 -0.004704127 -0.002213645 -0.007433001 19 8 0.000192979 -0.002956765 -0.000615947 20 1 -0.001077227 0.000821023 0.000574643 21 1 -0.002059045 0.000988679 -0.000722778 22 8 -0.000169249 -0.006004038 0.005842783 23 8 0.003370658 0.000754725 -0.000711900 ------------------------------------------------------------------- Cartesian Forces: Max 0.018958800 RMS 0.006126095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017785207 RMS 0.002380688 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 30 31 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 --- -0.05030 -0.00506 0.00149 0.00509 0.00612 Eigenvalues --- 0.00753 0.00918 0.00988 0.01104 0.01301 Eigenvalues --- 0.01586 0.01762 0.01816 0.02088 0.02285 Eigenvalues --- 0.02439 0.02613 0.02841 0.03239 0.03376 Eigenvalues --- 0.03524 0.03793 0.04774 0.05073 0.05623 Eigenvalues --- 0.06035 0.06319 0.06433 0.06695 0.07483 Eigenvalues --- 0.07529 0.08359 0.09885 0.10033 0.10255 Eigenvalues --- 0.10909 0.11000 0.11658 0.15384 0.18912 Eigenvalues --- 0.23013 0.25282 0.25897 0.27967 0.28920 Eigenvalues --- 0.29027 0.31326 0.32262 0.32369 0.32509 Eigenvalues --- 0.32871 0.33197 0.34465 0.36267 0.36557 Eigenvalues --- 0.36997 0.38479 0.42790 0.45573 0.54338 Eigenvalues --- 0.70578 0.89080 1.16801 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 0.43089 0.42910 0.23871 0.22351 0.19323 D64 R12 D67 D83 D56 1 0.16652 0.16133 -0.14107 -0.13915 0.13773 RFO step: Lambda0=1.329303235D-06 Lambda=-5.99372013D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05259945 RMS(Int)= 0.00262907 Iteration 2 RMS(Cart)= 0.00225213 RMS(Int)= 0.00114343 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00114342 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60614 0.01779 0.00000 0.08748 0.08698 2.69312 R2 2.64256 -0.00275 0.00000 -0.00168 -0.00272 2.63984 R3 2.07879 0.00006 0.00000 -0.00366 -0.00366 2.07512 R4 4.01585 -0.00010 0.00000 -0.01949 -0.02016 3.99569 R5 2.08504 -0.00051 0.00000 -0.00708 -0.00548 2.07957 R6 2.82553 -0.00252 0.00000 -0.01780 -0.01712 2.80842 R7 4.45494 0.00121 0.00000 -0.03384 -0.03331 4.42163 R8 2.66993 -0.01759 0.00000 -0.08746 -0.08792 2.58200 R9 4.17605 -0.00071 0.00000 0.01839 0.01724 4.19330 R10 2.08032 -0.00023 0.00000 0.00962 0.01121 2.09153 R11 2.80454 0.00370 0.00000 0.01787 0.01849 2.82303 R12 4.65607 -0.00087 0.00000 0.01130 0.01180 4.66787 R13 2.07739 -0.00054 0.00000 0.00271 0.00271 2.08010 R14 2.68093 -0.00521 0.00000 -0.03932 -0.04006 2.64086 R15 4.69139 0.00115 0.00000 0.03316 0.03207 4.72346 R16 2.79527 0.00802 0.00000 0.06023 0.05969 2.85495 R17 2.06714 -0.00060 0.00000 -0.00066 0.00028 2.06742 R18 4.87528 -0.00014 0.00000 0.04425 0.04328 4.91856 R19 2.79465 0.00480 0.00000 0.03187 0.03230 2.82695 R20 2.05794 0.00199 0.00000 0.00580 0.00706 2.06499 R21 2.12567 -0.00014 0.00000 -0.00090 -0.00090 2.12477 R22 2.12768 0.00015 0.00000 -0.00090 -0.00090 2.12677 R23 2.87773 -0.00105 0.00000 -0.00502 -0.00343 2.87431 R24 2.12170 -0.00034 0.00000 0.00015 0.00015 2.12185 R25 2.12896 -0.00013 0.00000 0.00021 0.00021 2.12917 R26 2.66676 0.00194 0.00000 0.00919 0.00959 2.67635 R27 2.31513 -0.00797 0.00000 -0.01043 -0.01043 2.30470 R28 2.66208 -0.00058 0.00000 -0.00680 -0.00690 2.65519 R29 2.30726 -0.00002 0.00000 -0.00418 -0.00418 2.30309 A1 2.05459 -0.00257 0.00000 -0.01041 -0.01115 2.04344 A2 2.11612 0.00169 0.00000 -0.00297 -0.00264 2.11348 A3 2.09909 0.00081 0.00000 0.00986 0.00993 2.10902 A4 1.66690 -0.00283 0.00000 -0.03533 -0.03500 1.63189 A5 2.11428 0.00111 0.00000 -0.01624 -0.01655 2.09772 A6 2.06885 -0.00164 0.00000 -0.01496 -0.01398 2.05487 A7 1.51638 -0.00118 0.00000 -0.06639 -0.06576 1.45062 A8 1.77028 0.00158 0.00000 0.04283 0.04193 1.81221 A9 2.01556 0.00078 0.00000 0.01535 0.01390 2.02947 A10 1.35105 0.00022 0.00000 0.04744 0.04668 1.39773 A11 2.23753 0.00120 0.00000 0.05799 0.05516 2.29269 A12 1.59652 0.00172 0.00000 0.02630 0.02633 1.62284 A13 2.10190 -0.00179 0.00000 0.00426 0.00342 2.10531 A14 2.09321 0.00297 0.00000 0.04111 0.04219 2.13540 A15 1.40277 -0.00006 0.00000 0.05659 0.05742 1.46018 A16 1.71857 -0.00099 0.00000 -0.03541 -0.03630 1.68227 A17 2.04087 -0.00153 0.00000 -0.04603 -0.04609 1.99477 A18 1.43055 0.00074 0.00000 -0.01454 -0.01496 1.41559 A19 2.17432 -0.00041 0.00000 -0.04094 -0.04555 2.12877 A20 2.06384 0.00248 0.00000 -0.00196 -0.00275 2.06109 A21 2.10022 -0.00052 0.00000 0.00235 0.00237 2.10259 A22 2.10361 -0.00187 0.00000 0.00589 0.00593 2.10954 A23 1.87733 0.00063 0.00000 0.02610 0.02316 1.90049 A24 1.76463 -0.00090 0.00000 -0.04529 -0.04363 1.72100 A25 2.33493 0.00029 0.00000 0.02180 0.01774 2.35267 A26 1.86957 0.00025 0.00000 -0.00885 -0.01005 1.85952 A27 2.19814 -0.00014 0.00000 0.00936 0.01185 2.20999 A28 1.60201 -0.00002 0.00000 -0.05959 -0.05737 1.54464 A29 1.24880 0.00021 0.00000 0.01666 0.01635 1.26516 A30 2.10099 -0.00049 0.00000 0.01307 0.01180 2.11280 A31 1.86412 0.00010 0.00000 -0.01461 -0.01756 1.84656 A32 1.71190 0.00039 0.00000 0.00994 0.01178 1.72368 A33 2.30023 -0.00002 0.00000 -0.01484 -0.01835 2.28188 A34 1.86074 0.00057 0.00000 0.01504 0.01425 1.87499 A35 2.20128 -0.00026 0.00000 0.01487 0.01737 2.21866 A36 1.52378 -0.00048 0.00000 0.02725 0.02891 1.55269 A37 1.33413 0.00018 0.00000 -0.02831 -0.02788 1.30625 A38 2.12008 -0.00023 0.00000 -0.02675 -0.02808 2.09199 A39 1.92425 0.00021 0.00000 -0.00401 -0.00394 1.92031 A40 1.88585 -0.00081 0.00000 0.00867 0.00905 1.89491 A41 1.97590 0.00118 0.00000 -0.00549 -0.00619 1.96970 A42 1.84652 0.00021 0.00000 -0.00585 -0.00597 1.84055 A43 1.92142 -0.00085 0.00000 0.00509 0.00462 1.92604 A44 1.90494 0.00000 0.00000 0.00169 0.00260 1.90754 A45 1.97809 -0.00223 0.00000 -0.00913 -0.01071 1.96738 A46 1.92762 0.00057 0.00000 0.00980 0.01050 1.93812 A47 1.85959 0.00116 0.00000 -0.00418 -0.00397 1.85562 A48 1.92840 0.00096 0.00000 -0.00299 -0.00314 1.92526 A49 1.89722 0.00016 0.00000 0.00262 0.00372 1.90094 A50 1.86815 -0.00054 0.00000 0.00454 0.00429 1.87243 A51 1.90803 0.00000 0.00000 -0.00693 -0.00774 1.90029 A52 2.37015 -0.00284 0.00000 -0.01152 -0.01112 2.35903 A53 2.00495 0.00284 0.00000 0.01847 0.01888 2.02383 A54 1.90416 -0.00054 0.00000 -0.00025 -0.00257 1.90159 A55 2.34018 0.00243 0.00000 0.02165 0.02268 2.36286 A56 2.03651 -0.00180 0.00000 -0.02009 -0.01898 2.01753 A57 1.88024 -0.00027 0.00000 -0.00114 -0.00281 1.87743 D1 -1.21804 0.00055 0.00000 0.00726 0.00803 -1.21000 D2 -2.95540 0.00110 0.00000 -0.00352 -0.00287 -2.95827 D3 0.63555 0.00029 0.00000 0.03240 0.03285 0.66840 D4 -1.67671 0.00033 0.00000 0.01394 0.01487 -1.66184 D5 1.74890 0.00015 0.00000 -0.01453 -0.01419 1.73471 D6 0.01153 0.00070 0.00000 -0.02532 -0.02509 -0.01356 D7 -2.68070 -0.00012 0.00000 0.01060 0.01062 -2.67008 D8 1.29023 -0.00007 0.00000 -0.00785 -0.00736 1.28287 D9 0.02630 -0.00034 0.00000 -0.03777 -0.03745 -0.01115 D10 2.98054 0.00006 0.00000 0.00033 -0.00003 2.98051 D11 -2.94242 -0.00003 0.00000 -0.01488 -0.01397 -2.95639 D12 0.01183 0.00037 0.00000 0.02322 0.02344 0.03527 D13 0.95714 -0.00259 0.00000 0.08811 0.08961 1.04675 D14 2.91424 -0.00248 0.00000 0.06816 0.06746 2.98170 D15 -1.14783 -0.00042 0.00000 0.10416 0.10567 -1.04216 D16 0.80927 -0.00031 0.00000 0.08420 0.08352 0.89278 D17 -0.71589 0.00233 0.00000 -0.02542 -0.02569 -0.74158 D18 -2.89035 0.00229 0.00000 -0.02226 -0.02164 -2.91199 D19 1.36984 0.00199 0.00000 -0.03031 -0.02988 1.33996 D20 1.07813 -0.00062 0.00000 -0.04639 -0.04703 1.03109 D21 -1.09633 -0.00066 0.00000 -0.04324 -0.04299 -1.13933 D22 -3.11933 -0.00096 0.00000 -0.05129 -0.05123 3.11263 D23 2.85021 0.00143 0.00000 0.01599 0.01600 2.86621 D24 0.67575 0.00139 0.00000 0.01914 0.02004 0.69579 D25 -1.34724 0.00109 0.00000 0.01109 0.01180 -1.33544 D26 1.21157 -0.00016 0.00000 -0.09283 -0.09598 1.11558 D27 -0.96290 -0.00019 0.00000 -0.08968 -0.09194 -1.05483 D28 -2.98589 -0.00049 0.00000 -0.09772 -0.10018 -3.08607 D29 1.16393 0.00027 0.00000 0.01776 0.01726 1.18119 D30 -1.78994 -0.00029 0.00000 -0.02002 -0.01991 -1.80985 D31 2.88401 0.00151 0.00000 0.04881 0.04799 2.93200 D32 -0.06985 0.00095 0.00000 0.01103 0.01082 -0.05903 D33 -0.59270 0.00000 0.00000 0.03784 0.03749 -0.55521 D34 2.73662 -0.00056 0.00000 0.00006 0.00032 2.73694 D35 1.58046 0.00005 0.00000 0.03071 0.02981 1.61027 D36 -1.37341 -0.00051 0.00000 -0.00706 -0.00736 -1.38077 D37 -1.10884 -0.00299 0.00000 0.06978 0.06873 -1.04011 D38 -3.03140 -0.00378 0.00000 0.05370 0.05377 -2.97763 D39 0.99536 0.00023 0.00000 0.11240 0.11170 1.10706 D40 -0.92720 -0.00055 0.00000 0.09632 0.09674 -0.83046 D41 2.62271 0.00171 0.00000 -0.03036 -0.03129 2.59142 D42 -1.65022 0.00162 0.00000 -0.03461 -0.03546 -1.68568 D43 0.46167 0.00181 0.00000 -0.02996 -0.02986 0.43181 D44 0.93595 -0.00036 0.00000 -0.04902 -0.04858 0.88737 D45 2.94620 -0.00045 0.00000 -0.05327 -0.05275 2.89345 D46 -1.22510 -0.00027 0.00000 -0.04861 -0.04714 -1.27224 D47 -0.84258 0.00017 0.00000 -0.03225 -0.03316 -0.87574 D48 1.16767 0.00008 0.00000 -0.03650 -0.03733 1.13035 D49 -3.00363 0.00027 0.00000 -0.03184 -0.03172 -3.03535 D50 0.88869 -0.00027 0.00000 -0.11369 -0.11176 0.77693 D51 2.89894 -0.00036 0.00000 -0.11794 -0.11592 2.78301 D52 -1.27236 -0.00017 0.00000 -0.11328 -0.11032 -1.38268 D53 0.10367 -0.00198 0.00000 -0.12249 -0.12269 -0.01901 D54 0.14728 -0.00114 0.00000 -0.15751 -0.15665 -0.00937 D55 1.92036 -0.00128 0.00000 -0.11122 -0.11102 1.80934 D56 -1.68974 -0.00114 0.00000 -0.11204 -0.11137 -1.80111 D57 0.13699 -0.00089 0.00000 -0.16562 -0.16651 -0.02952 D58 0.18060 -0.00006 0.00000 -0.20064 -0.20047 -0.01987 D59 1.95367 -0.00020 0.00000 -0.15435 -0.15484 1.79883 D60 -1.65643 -0.00005 0.00000 -0.15517 -0.15519 -1.81161 D61 -1.78115 -0.00133 0.00000 -0.07851 -0.07855 -1.85970 D62 -1.73754 -0.00050 0.00000 -0.11353 -0.11252 -1.85005 D63 0.03554 -0.00064 0.00000 -0.06724 -0.06689 -0.03135 D64 2.70863 -0.00050 0.00000 -0.06806 -0.06723 2.64139 D65 1.86185 -0.00044 0.00000 -0.10888 -0.10929 1.75255 D66 1.90545 0.00040 0.00000 -0.14391 -0.14326 1.76220 D67 -2.60466 0.00026 0.00000 -0.09761 -0.09763 -2.70228 D68 0.06843 0.00040 0.00000 -0.09844 -0.09797 -0.02954 D69 -1.96357 0.00028 0.00000 0.10333 0.10509 -1.85848 D70 1.25630 -0.00111 0.00000 0.08255 0.08378 1.34008 D71 -0.00057 0.00068 0.00000 0.11026 0.10976 0.10919 D72 -3.06388 -0.00071 0.00000 0.08949 0.08845 -2.97544 D73 -2.39549 0.00028 0.00000 0.11839 0.11919 -2.27630 D74 0.82438 -0.00112 0.00000 0.09762 0.09789 0.92227 D75 2.67307 -0.00005 0.00000 0.13783 0.13893 2.81200 D76 -0.39024 -0.00144 0.00000 0.11705 0.11762 -0.27262 D77 1.86592 0.00075 0.00000 -0.00514 -0.00640 1.85952 D78 -1.28819 0.00068 0.00000 -0.00181 -0.00295 -1.29115 D79 -0.05939 0.00035 0.00000 0.00296 0.00426 -0.05513 D80 3.06968 0.00028 0.00000 0.00629 0.00771 3.07738 D81 2.26218 0.00028 0.00000 0.00028 -0.00082 2.26136 D82 -0.89194 0.00021 0.00000 0.00361 0.00263 -0.88931 D83 -2.75910 0.00024 0.00000 -0.00916 -0.00917 -2.76827 D84 0.36997 0.00017 0.00000 -0.00583 -0.00572 0.36425 D85 0.16010 0.00036 0.00000 0.04427 0.04378 0.20388 D86 2.33414 0.00018 0.00000 0.04803 0.04721 2.38135 D87 -1.90396 0.00017 0.00000 0.05337 0.05281 -1.85115 D88 -2.00249 -0.00012 0.00000 0.04964 0.04993 -1.95256 D89 0.17155 -0.00030 0.00000 0.05340 0.05336 0.22490 D90 2.21663 -0.00031 0.00000 0.05875 0.05896 2.27559 D91 2.26117 0.00010 0.00000 0.05286 0.05303 2.31420 D92 -1.84798 -0.00007 0.00000 0.05663 0.05645 -1.79152 D93 0.19711 -0.00009 0.00000 0.06197 0.06206 0.25917 D94 0.05913 0.00003 0.00000 0.06521 0.06459 0.12372 D95 -3.07284 0.00013 0.00000 0.06285 0.06209 -3.01075 D96 -0.03654 -0.00046 0.00000 -0.10791 -0.10657 -0.14312 D97 3.04214 0.00086 0.00000 -0.08927 -0.08802 2.95412 Item Value Threshold Converged? Maximum Force 0.017785 0.000450 NO RMS Force 0.002381 0.000300 NO Maximum Displacement 0.288622 0.001800 NO RMS Displacement 0.052811 0.001200 NO Predicted change in Energy=-4.629735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803461 -0.687068 1.292078 2 6 0 1.125042 -1.324877 0.058869 3 6 0 1.213192 1.361161 0.172814 4 6 0 0.851490 0.708814 1.317581 5 6 0 -0.630591 -0.641881 -0.901383 6 6 0 -0.635750 0.755576 -0.894251 7 1 0 1.077115 2.455675 0.080573 8 1 0 0.939094 -2.401552 -0.072296 9 6 0 2.172432 0.775993 -0.811631 10 1 0 1.915341 1.119843 -1.850812 11 1 0 3.197576 1.191118 -0.603381 12 6 0 2.224266 -0.743074 -0.754677 13 1 0 2.228514 -1.172057 -1.792323 14 1 0 3.185815 -1.057388 -0.258593 15 1 0 0.356543 -1.250185 2.122142 16 1 0 0.470515 1.264604 2.187976 17 6 0 -0.264845 1.212043 -2.269735 18 6 0 -0.294976 -1.063609 -2.312749 19 8 0 0.029381 0.077807 -3.065189 20 1 0 -1.221151 1.409557 -0.243320 21 1 0 -1.196110 -1.300026 -0.235093 22 8 0 -0.173803 2.293040 -2.827022 23 8 0 -0.292476 -2.116777 -2.926071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425139 0.000000 3 C 2.369783 2.689898 0.000000 4 C 1.396941 2.407298 1.366337 0.000000 5 C 2.621034 2.114430 2.926706 2.990777 0.000000 6 C 2.988743 2.887405 2.218996 2.665759 1.397484 7 H 3.379270 3.780918 1.106791 2.152352 3.670879 8 H 2.195306 1.100459 3.780637 3.407904 2.499547 9 C 2.905207 2.503688 1.493886 2.506581 3.142509 10 H 3.791961 3.201267 2.155530 3.367409 3.238342 11 H 3.584988 3.326290 2.137562 3.070314 4.254827 12 C 2.492194 1.486151 2.512033 2.878671 2.860415 13 H 3.432132 2.160536 3.363010 3.886564 3.041274 14 H 2.866589 2.102170 3.150671 3.324586 3.892401 15 H 1.098108 2.203013 3.369400 2.174849 3.238236 16 H 2.173134 3.415687 2.149831 1.100742 3.793582 17 C 4.175454 3.713509 2.858824 3.790552 2.333065 18 C 3.787232 2.776560 3.785776 4.199425 1.510777 19 O 4.491104 3.595516 3.678731 4.503633 2.373935 20 H 3.294289 3.615670 2.470129 2.687619 2.233877 21 H 2.589643 2.339825 3.612899 3.261733 1.094034 22 O 5.177168 4.806733 3.433826 4.553979 3.539845 23 O 4.586712 3.397989 4.895525 5.225055 2.527647 6 7 8 9 10 6 C 0.000000 7 H 2.602792 0.000000 8 H 3.622595 4.861591 0.000000 9 C 2.809472 2.194785 3.487769 0.000000 10 H 2.748775 2.493455 4.064037 1.124378 0.000000 11 H 3.868939 2.561884 4.276689 1.125440 1.790333 12 C 3.231892 3.499370 2.206323 1.521018 2.183439 13 H 3.567396 4.241922 2.476440 2.181698 2.313937 14 H 4.277296 4.111357 2.624737 2.166583 2.981543 15 H 3.755842 4.291925 2.545697 4.001235 4.881726 16 H 3.314069 2.495548 4.332332 3.483232 4.291886 17 C 1.495958 2.978494 4.397303 2.873418 2.221983 18 C 2.331888 4.471687 2.886632 3.424266 3.141075 19 O 2.369545 4.080174 3.991516 3.187265 2.473337 20 H 1.092747 2.545839 4.384114 3.498684 3.536318 21 H 2.230245 4.401419 2.408102 3.998666 4.259982 22 O 2.512528 3.169441 5.555739 3.445003 2.587257 23 O 3.535045 5.641188 3.121200 4.349109 4.062801 11 12 13 14 15 11 H 0.000000 12 C 2.170558 0.000000 13 H 2.817315 1.122834 0.000000 14 H 2.274818 1.126707 1.811602 0.000000 15 H 4.632483 3.467223 4.339749 3.702682 0.000000 16 H 3.903067 3.970594 4.987050 4.330151 2.518231 17 C 3.842595 3.509068 3.482628 4.593699 5.073192 18 C 4.494848 2.979415 2.578877 4.041720 4.486374 19 O 4.163823 3.290871 2.831702 4.373640 5.364606 20 H 4.438751 4.094656 4.578683 5.050485 3.893425 21 H 5.064180 3.504160 3.764226 4.388701 2.823079 22 O 4.186287 4.389001 4.341500 5.395296 6.109822 23 O 5.340180 3.596665 2.921176 4.509573 5.163009 16 17 18 19 20 16 H 0.000000 17 C 4.518264 0.000000 18 C 5.124752 2.276259 0.000000 19 O 5.403594 1.416265 1.405064 0.000000 20 H 2.965459 2.249420 3.355129 3.361597 0.000000 21 H 3.902080 3.364152 2.276970 3.377824 2.709711 22 O 5.159751 1.219594 3.397978 2.237245 2.924551 23 O 6.178137 3.393020 1.218742 2.222419 4.527099 21 22 23 21 H 0.000000 22 O 4.546794 0.000000 23 O 2.953811 4.412525 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.303855 0.729963 -0.658539 2 6 0 1.305473 1.362309 0.137949 3 6 0 1.429344 -1.324734 0.134761 4 6 0 2.338209 -0.666487 -0.644696 5 6 0 -0.280034 0.706257 -1.097599 6 6 0 -0.283773 -0.690950 -1.125195 7 1 0 1.283999 -2.417041 0.031189 8 1 0 1.117293 2.441690 0.035313 9 6 0 0.913380 -0.754813 1.415646 10 1 0 -0.144006 -1.094985 1.590129 11 1 0 1.511277 -1.185691 2.266222 12 6 0 0.995228 0.763288 1.462172 13 1 0 0.048167 1.191811 1.886671 14 1 0 1.835892 1.062842 2.149937 15 1 0 2.889652 1.300206 -1.391688 16 1 0 2.980736 -1.216024 -1.349536 17 6 0 -1.399325 -1.153560 -0.242343 18 6 0 -1.437410 1.122273 -0.220182 19 8 0 -2.004392 -0.024278 0.361331 20 1 0 0.075335 -1.335574 -1.931171 21 1 0 0.108812 1.373299 -1.872688 22 8 0 -1.880223 -2.236020 0.048219 23 8 0 -1.992491 2.175072 0.042171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272877 0.8767575 0.6763074 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 470.8260927285 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=899367. SCF Done: E(RAM1) = -0.452565941569E-01 A.U. after 15 cycles Convg = 0.8498D-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 6 0.003325023 -0.014201226 -0.023089799 2 6 -0.004355262 0.008967233 0.029433432 3 6 0.008929707 0.021307872 -0.028470218 4 6 -0.004432583 -0.014367978 0.021272084 5 6 0.003541863 -0.013215027 -0.012387211 6 6 0.000962447 0.012271815 -0.006748861 7 1 -0.000083245 -0.001444573 0.000609761 8 1 0.000145169 -0.000813857 0.000855255 9 6 0.000118297 0.000172626 0.002739518 10 1 0.003094772 -0.000111835 0.000242717 11 1 -0.000493674 -0.000074795 0.001695981 12 6 0.000211134 0.001860628 -0.000740417 13 1 -0.000980368 0.000435182 0.000258970 14 1 0.000938789 -0.000476438 -0.001666952 15 1 0.000795730 -0.000595863 -0.000864812 16 1 -0.000640853 -0.000719955 0.000382787 17 6 -0.002374736 -0.005069727 0.003827821 18 6 -0.002939669 0.004385380 0.010289622 19 8 -0.005692432 0.005456520 0.002538684 20 1 0.001438675 -0.000829988 0.000516870 21 1 -0.003640280 0.000603487 -0.003391914 22 8 0.000328575 0.000527272 0.000300633 23 8 0.001802920 -0.004066754 0.002396048 ------------------------------------------------------------------- Cartesian Forces: Max 0.029433432 RMS 0.008174609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024762642 RMS 0.003354249 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 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 --- -0.05035 -0.00554 0.00223 0.00608 0.00645 Eigenvalues --- 0.00792 0.00934 0.00982 0.01115 0.01301 Eigenvalues --- 0.01586 0.01761 0.01812 0.02106 0.02319 Eigenvalues --- 0.02439 0.02610 0.02865 0.03241 0.03377 Eigenvalues --- 0.03526 0.03809 0.04819 0.05133 0.05598 Eigenvalues --- 0.06033 0.06324 0.06437 0.06699 0.07476 Eigenvalues --- 0.07546 0.08441 0.09858 0.10102 0.10270 Eigenvalues --- 0.10924 0.10977 0.11730 0.15336 0.18931 Eigenvalues --- 0.22982 0.25323 0.25904 0.27971 0.28866 Eigenvalues --- 0.29446 0.31857 0.32263 0.32368 0.32641 Eigenvalues --- 0.32894 0.33208 0.35536 0.36254 0.36553 Eigenvalues --- 0.37004 0.38872 0.43380 0.45834 0.54361 Eigenvalues --- 0.70601 0.89083 1.16801 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43020 0.42964 0.23838 0.22606 0.19179 D64 R12 D67 D83 D56 1 0.16525 0.16267 -0.14476 -0.13717 0.13653 RFO step: Lambda0=1.829811392D-05 Lambda=-9.33099630D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.06257424 RMS(Int)= 0.00270247 Iteration 2 RMS(Cart)= 0.00259304 RMS(Int)= 0.00093641 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00093640 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69312 -0.02439 0.00000 -0.07324 -0.07324 2.61988 R2 2.63984 0.00207 0.00000 -0.00184 -0.00159 2.63825 R3 2.07512 -0.00067 0.00000 0.00240 0.00240 2.07753 R4 3.99569 0.00297 0.00000 0.06006 0.05802 4.05371 R5 2.07957 0.00005 0.00000 0.00452 0.00610 2.08567 R6 2.80842 0.00494 0.00000 0.01577 0.01583 2.82425 R7 4.42163 0.00109 0.00000 0.10115 0.10129 4.52292 R8 2.58200 0.02476 0.00000 0.07205 0.07229 2.65429 R9 4.19330 0.00136 0.00000 -0.04647 -0.04750 4.14580 R10 2.09153 -0.00153 0.00000 -0.00929 -0.00749 2.08405 R11 2.82303 -0.00320 0.00000 -0.01133 -0.01111 2.81193 R12 4.66787 0.00088 0.00000 -0.06176 -0.06150 4.60637 R13 2.08010 0.00016 0.00000 -0.00296 -0.00296 2.07714 R14 2.64086 0.00992 0.00000 0.03881 0.03850 2.67936 R15 4.72346 0.00122 0.00000 0.07872 0.07901 4.80247 R16 2.85495 -0.01356 0.00000 -0.05050 -0.05043 2.80453 R17 2.06742 -0.00075 0.00000 0.00084 0.00161 2.06903 R18 4.91856 0.00045 0.00000 -0.00432 -0.00489 4.91367 R19 2.82695 -0.00847 0.00000 -0.01883 -0.01872 2.80823 R20 2.06499 -0.00224 0.00000 0.00001 0.00100 2.06599 R21 2.12477 -0.00097 0.00000 -0.00162 -0.00162 2.12315 R22 2.12677 -0.00016 0.00000 0.00007 0.00007 2.12685 R23 2.87431 0.00154 0.00000 0.00338 0.00378 2.87809 R24 2.12185 -0.00041 0.00000 -0.00031 -0.00031 2.12154 R25 2.12917 0.00020 0.00000 0.00028 0.00028 2.12945 R26 2.67635 -0.00355 0.00000 -0.01537 -0.01566 2.66069 R27 2.30470 0.00035 0.00000 -0.00277 -0.00277 2.30193 R28 2.65519 0.00247 0.00000 0.01050 0.01025 2.66543 R29 2.30309 0.00231 0.00000 0.00360 0.00360 2.30669 A1 2.04344 0.00456 0.00000 0.00980 0.00929 2.05273 A2 2.11348 -0.00324 0.00000 -0.00214 -0.00199 2.11150 A3 2.10902 -0.00111 0.00000 -0.00445 -0.00441 2.10461 A4 1.63189 0.00182 0.00000 -0.03785 -0.03934 1.59255 A5 2.09772 -0.00133 0.00000 0.01188 0.01277 2.11049 A6 2.05487 0.00158 0.00000 0.01021 0.01019 2.06506 A7 1.45062 0.00049 0.00000 -0.07291 -0.07279 1.37783 A8 1.81221 -0.00065 0.00000 0.00723 0.00782 1.82003 A9 2.02947 -0.00045 0.00000 -0.01297 -0.01374 2.01573 A10 1.39773 0.00008 0.00000 0.05819 0.05896 1.45669 A11 2.29269 -0.00091 0.00000 0.00413 0.00198 2.29467 A12 1.62284 -0.00363 0.00000 0.00348 0.00273 1.62557 A13 2.10531 0.00306 0.00000 -0.01836 -0.01877 2.08654 A14 2.13540 -0.00554 0.00000 -0.03353 -0.03345 2.10195 A15 1.46018 -0.00079 0.00000 0.04229 0.04297 1.50315 A16 1.68227 0.00380 0.00000 0.01640 0.01642 1.69869 A17 1.99477 0.00246 0.00000 0.03729 0.03664 2.03141 A18 1.41559 -0.00069 0.00000 -0.02144 -0.02060 1.39499 A19 2.12877 0.00319 0.00000 0.01513 0.01395 2.14271 A20 2.06109 -0.00265 0.00000 0.00838 0.00819 2.06928 A21 2.10259 0.00040 0.00000 -0.00260 -0.00268 2.09991 A22 2.10954 0.00219 0.00000 -0.00499 -0.00484 2.10470 A23 1.90049 -0.00098 0.00000 -0.00829 -0.00983 1.89067 A24 1.72100 0.00213 0.00000 -0.03129 -0.03141 1.68959 A25 2.35267 -0.00107 0.00000 -0.01720 -0.02188 2.33078 A26 1.85952 -0.00056 0.00000 0.00706 0.00694 1.86646 A27 2.20999 0.00113 0.00000 -0.00235 -0.00139 2.20860 A28 1.54464 0.00096 0.00000 -0.06709 -0.06646 1.47818 A29 1.26516 0.00007 0.00000 0.06665 0.06760 1.33276 A30 2.11280 -0.00073 0.00000 -0.00054 -0.00117 2.11163 A31 1.84656 -0.00026 0.00000 0.00609 0.00439 1.85095 A32 1.72368 0.00033 0.00000 0.05859 0.05941 1.78309 A33 2.28188 -0.00062 0.00000 0.00413 -0.00130 2.28058 A34 1.87499 0.00031 0.00000 -0.01195 -0.01197 1.86301 A35 2.21866 0.00067 0.00000 -0.00567 -0.00517 2.21348 A36 1.55269 0.00120 0.00000 0.09875 0.09963 1.65232 A37 1.30625 -0.00052 0.00000 -0.04784 -0.04623 1.26002 A38 2.09199 -0.00124 0.00000 -0.00453 -0.00603 2.08597 A39 1.92031 0.00070 0.00000 0.00829 0.00814 1.92845 A40 1.89491 0.00066 0.00000 -0.00287 -0.00265 1.89225 A41 1.96970 -0.00149 0.00000 0.00100 0.00083 1.97054 A42 1.84055 -0.00053 0.00000 -0.00385 -0.00385 1.83670 A43 1.92604 0.00023 0.00000 -0.01239 -0.01260 1.91345 A44 1.90754 0.00051 0.00000 0.00970 0.01004 1.91758 A45 1.96738 0.00328 0.00000 0.01753 0.01678 1.98416 A46 1.93812 0.00008 0.00000 -0.00946 -0.00899 1.92913 A47 1.85562 -0.00164 0.00000 -0.00212 -0.00217 1.85345 A48 1.92526 -0.00216 0.00000 -0.00409 -0.00434 1.92092 A49 1.90094 0.00002 0.00000 -0.00157 -0.00084 1.90010 A50 1.87243 0.00032 0.00000 -0.00092 -0.00108 1.87135 A51 1.90029 -0.00152 0.00000 0.00347 0.00353 1.90382 A52 2.35903 0.00028 0.00000 -0.01894 -0.01903 2.34000 A53 2.02383 0.00123 0.00000 0.01535 0.01528 2.03911 A54 1.90159 -0.00028 0.00000 -0.00056 -0.00061 1.90098 A55 2.36286 -0.00376 0.00000 -0.01776 -0.01789 2.34497 A56 2.01753 0.00401 0.00000 0.01947 0.01940 2.03693 A57 1.87743 0.00230 0.00000 0.00581 0.00572 1.88315 D1 -1.21000 -0.00132 0.00000 -0.01121 -0.01019 -1.22019 D2 -2.95827 -0.00120 0.00000 -0.00529 -0.00388 -2.96215 D3 0.66840 -0.00066 0.00000 -0.02213 -0.02149 0.64692 D4 -1.66184 -0.00041 0.00000 0.01412 0.01545 -1.64639 D5 1.73471 -0.00023 0.00000 0.00644 0.00648 1.74119 D6 -0.01356 -0.00011 0.00000 0.01236 0.01279 -0.00077 D7 -2.67008 0.00043 0.00000 -0.00448 -0.00482 -2.67489 D8 1.28287 0.00068 0.00000 0.03176 0.03212 1.31499 D9 -0.01115 0.00075 0.00000 0.00714 0.00685 -0.00430 D10 2.98051 0.00050 0.00000 0.01268 0.01152 2.99203 D11 -2.95639 -0.00008 0.00000 -0.01072 -0.01003 -2.96642 D12 0.03527 -0.00033 0.00000 -0.00518 -0.00536 0.02991 D13 1.04675 0.00366 0.00000 0.10447 0.10474 1.15149 D14 2.98170 0.00366 0.00000 0.09652 0.09674 3.07843 D15 -1.04216 0.00155 0.00000 0.10426 0.10483 -0.93733 D16 0.89278 0.00156 0.00000 0.09631 0.09683 0.98961 D17 -0.74158 -0.00201 0.00000 0.03664 0.03657 -0.70500 D18 -2.91199 -0.00169 0.00000 0.03614 0.03669 -2.87531 D19 1.33996 -0.00118 0.00000 0.04335 0.04379 1.38375 D20 1.03109 0.00033 0.00000 -0.00032 -0.00191 1.02918 D21 -1.13933 0.00065 0.00000 -0.00083 -0.00180 -1.14112 D22 3.11263 0.00117 0.00000 0.00639 0.00531 3.11794 D23 2.86621 -0.00122 0.00000 0.01386 0.01297 2.87917 D24 0.69579 -0.00090 0.00000 0.01336 0.01308 0.70887 D25 -1.33544 -0.00039 0.00000 0.02057 0.02019 -1.31526 D26 1.11558 -0.00029 0.00000 -0.06267 -0.06312 1.05247 D27 -1.05483 0.00004 0.00000 -0.06317 -0.06300 -1.11784 D28 -3.08607 0.00055 0.00000 -0.05596 -0.05590 3.14122 D29 1.18119 0.00052 0.00000 0.00423 0.00337 1.18456 D30 -1.80985 0.00094 0.00000 -0.00155 -0.00151 -1.81136 D31 2.93200 -0.00119 0.00000 0.03179 0.03001 2.96201 D32 -0.05903 -0.00077 0.00000 0.02600 0.02513 -0.03391 D33 -0.55521 -0.00077 0.00000 -0.01230 -0.01237 -0.56758 D34 2.73694 -0.00036 0.00000 -0.01809 -0.01725 2.71968 D35 1.61027 0.00094 0.00000 0.02545 0.02323 1.63350 D36 -1.38077 0.00136 0.00000 0.01966 0.01835 -1.36242 D37 -1.04011 0.00476 0.00000 0.10812 0.10845 -0.93166 D38 -2.97763 0.00437 0.00000 0.09807 0.09761 -2.88002 D39 1.10706 -0.00096 0.00000 0.07688 0.07720 1.18426 D40 -0.83046 -0.00135 0.00000 0.06682 0.06635 -0.76411 D41 2.59142 -0.00159 0.00000 0.01793 0.01744 2.60886 D42 -1.68568 -0.00149 0.00000 0.01621 0.01574 -1.66994 D43 0.43181 -0.00135 0.00000 0.02713 0.02715 0.45896 D44 0.88737 0.00138 0.00000 0.00966 0.01067 0.89804 D45 2.89345 0.00148 0.00000 0.00793 0.00898 2.90243 D46 -1.27224 0.00162 0.00000 0.01885 0.02038 -1.25186 D47 -0.87574 -0.00097 0.00000 -0.03275 -0.03323 -0.90897 D48 1.13035 -0.00086 0.00000 -0.03447 -0.03492 1.09542 D49 -3.03535 -0.00072 0.00000 -0.02356 -0.02352 -3.05887 D50 0.77693 0.00139 0.00000 -0.02789 -0.02779 0.74915 D51 2.78301 0.00150 0.00000 -0.02961 -0.02948 2.75353 D52 -1.38268 0.00164 0.00000 -0.01869 -0.01808 -1.40076 D53 -0.01901 0.00235 0.00000 -0.09383 -0.09473 -0.11374 D54 -0.00937 0.00105 0.00000 -0.16221 -0.16300 -0.17237 D55 1.80934 0.00273 0.00000 -0.03065 -0.03129 1.77805 D56 -1.80111 0.00180 0.00000 -0.08191 -0.08215 -1.88326 D57 -0.02952 0.00082 0.00000 -0.16221 -0.16099 -0.19051 D58 -0.01987 -0.00048 0.00000 -0.23059 -0.22926 -0.24914 D59 1.79883 0.00119 0.00000 -0.09903 -0.09755 1.70128 D60 -1.81161 0.00027 0.00000 -0.15029 -0.14841 -1.96002 D61 -1.85970 0.00058 0.00000 -0.05819 -0.05836 -1.91806 D62 -1.85005 -0.00071 0.00000 -0.12657 -0.12663 -1.97669 D63 -0.03135 0.00096 0.00000 0.00499 0.00508 -0.02627 D64 2.64139 0.00003 0.00000 -0.04627 -0.04578 2.59561 D65 1.75255 0.00123 0.00000 -0.06757 -0.06811 1.68444 D66 1.76220 -0.00007 0.00000 -0.13595 -0.13638 1.62582 D67 -2.70228 0.00161 0.00000 -0.00439 -0.00467 -2.70695 D68 -0.02954 0.00068 0.00000 -0.05565 -0.05553 -0.08507 D69 -1.85848 -0.00153 0.00000 -0.00036 0.00083 -1.85766 D70 1.34008 -0.00095 0.00000 -0.02857 -0.02779 1.31229 D71 0.10919 -0.00193 0.00000 -0.01936 -0.01984 0.08935 D72 -2.97544 -0.00134 0.00000 -0.04757 -0.04846 -3.02389 D73 -2.27630 -0.00102 0.00000 0.02443 0.02647 -2.24983 D74 0.92227 -0.00043 0.00000 -0.00378 -0.00215 0.92012 D75 2.81200 -0.00193 0.00000 -0.01137 -0.01099 2.80101 D76 -0.27262 -0.00134 0.00000 -0.03958 -0.03961 -0.31224 D77 1.85952 -0.00009 0.00000 0.03549 0.03461 1.89414 D78 -1.29115 -0.00014 0.00000 0.01870 0.01816 -1.27298 D79 -0.05513 -0.00003 0.00000 0.00942 0.00998 -0.04516 D80 3.07738 -0.00008 0.00000 -0.00737 -0.00647 3.07091 D81 2.26136 -0.00012 0.00000 0.05126 0.05004 2.31140 D82 -0.88931 -0.00017 0.00000 0.03447 0.03359 -0.85572 D83 -2.76827 0.00025 0.00000 0.05642 0.05596 -2.71231 D84 0.36425 0.00021 0.00000 0.03962 0.03951 0.40376 D85 0.20388 -0.00189 0.00000 -0.05382 -0.05422 0.14967 D86 2.38135 -0.00101 0.00000 -0.05639 -0.05696 2.32439 D87 -1.85115 -0.00186 0.00000 -0.06081 -0.06126 -1.91241 D88 -1.95256 -0.00190 0.00000 -0.05605 -0.05598 -2.00854 D89 0.22490 -0.00102 0.00000 -0.05862 -0.05873 0.16618 D90 2.27559 -0.00187 0.00000 -0.06304 -0.06303 2.21257 D91 2.31420 -0.00168 0.00000 -0.05002 -0.04995 2.26425 D92 -1.79152 -0.00080 0.00000 -0.05258 -0.05269 -1.84421 D93 0.25917 -0.00165 0.00000 -0.05701 -0.05699 0.20218 D94 0.12372 -0.00115 0.00000 -0.02161 -0.02245 0.10127 D95 -3.01075 -0.00111 0.00000 -0.00824 -0.00902 -3.01978 D96 -0.14312 0.00152 0.00000 0.02448 0.02543 -0.11769 D97 2.95412 0.00081 0.00000 0.04523 0.04710 3.00121 Item Value Threshold Converged? Maximum Force 0.024763 0.000450 NO RMS Force 0.003354 0.000300 NO Maximum Displacement 0.275530 0.001800 NO RMS Displacement 0.063270 0.001200 NO Predicted change in Energy=-6.506588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802932 -0.739831 1.244261 2 6 0 1.147599 -1.324593 0.035414 3 6 0 1.203068 1.381312 0.177657 4 6 0 0.828118 0.654024 1.319295 5 6 0 -0.657269 -0.610709 -0.878048 6 6 0 -0.601016 0.805090 -0.929716 7 1 0 1.066731 2.475553 0.160798 8 1 0 0.986786 -2.402398 -0.139516 9 6 0 2.198355 0.823987 -0.777833 10 1 0 1.991040 1.189819 -1.819702 11 1 0 3.212314 1.236272 -0.515897 12 6 0 2.240522 -0.698423 -0.768974 13 1 0 2.229028 -1.090111 -1.821039 14 1 0 3.208266 -1.033435 -0.298822 15 1 0 0.361128 -1.335811 2.055588 16 1 0 0.430741 1.169234 2.205206 17 6 0 -0.241418 1.168596 -2.325032 18 6 0 -0.368900 -1.105197 -2.247302 19 8 0 -0.030099 -0.008878 -3.067528 20 1 0 -1.179391 1.506440 -0.322394 21 1 0 -1.234427 -1.214832 -0.170450 22 8 0 -0.123709 2.223764 -2.922193 23 8 0 -0.390327 -2.203135 -2.780266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386381 0.000000 3 C 2.407696 2.710209 0.000000 4 C 1.396100 2.380198 1.404590 0.000000 5 C 2.579351 2.145132 2.922929 2.938408 0.000000 6 C 3.013972 2.919706 2.193861 2.668951 1.417858 7 H 3.403259 3.803073 1.102830 2.171870 3.684615 8 H 2.170891 1.103687 3.803135 3.390430 2.541357 9 C 2.912318 2.526233 1.488008 2.510853 3.197340 10 H 3.810908 3.236528 2.155692 3.390098 3.337986 11 H 3.578863 3.335419 2.130522 3.064528 4.303041 12 C 2.474166 1.494526 2.509525 2.860920 2.901169 13 H 3.398898 2.161224 3.339956 3.855678 3.074047 14 H 2.872793 2.107803 3.174721 3.336304 3.931483 15 H 1.099379 2.167895 3.408555 2.172475 3.188907 16 H 2.169440 3.382463 2.180005 1.099177 3.722690 17 C 4.180025 3.703656 2.897454 3.832729 2.330799 18 C 3.701040 2.749308 3.812379 4.153110 1.484093 19 O 4.451938 3.570200 3.739592 4.518870 2.355709 20 H 3.380791 3.682073 2.437584 2.729808 2.250263 21 H 2.525444 2.393424 3.578062 3.156906 1.094884 22 O 5.196239 4.791086 3.475505 4.621719 3.535174 23 O 4.445441 3.326426 4.912889 5.143381 2.495098 6 7 8 9 10 6 C 0.000000 7 H 2.600202 0.000000 8 H 3.665175 4.887840 0.000000 9 C 2.803552 2.211169 3.504983 0.000000 10 H 2.767462 2.535712 4.090913 1.123522 0.000000 11 H 3.859877 2.568513 4.281887 1.125479 1.787058 12 C 3.218808 3.509470 2.207170 1.523020 2.175254 13 H 3.520709 4.241764 2.468356 2.180135 2.292318 14 H 4.276544 4.136473 2.614271 2.167807 2.955938 15 H 3.797528 4.314464 2.519432 4.008542 4.904416 16 H 3.320371 2.508099 4.308533 3.484563 4.316809 17 C 1.486053 3.098183 4.363137 2.909479 2.289034 18 C 2.332189 4.547719 2.821945 3.531556 3.319527 19 O 2.357696 4.218710 3.916152 3.301874 2.660629 20 H 1.093275 2.493535 4.472671 3.475965 3.520485 21 H 2.248951 4.361651 2.518940 4.038526 4.348105 22 O 2.492072 3.314420 5.511612 3.456825 2.599364 23 O 3.538127 5.715155 2.984914 4.458080 4.255083 11 12 13 14 15 11 H 0.000000 12 C 2.179787 0.000000 13 H 2.842939 1.122672 0.000000 14 H 2.280067 1.126856 1.810874 0.000000 15 H 4.621408 3.452034 4.310181 3.706869 0.000000 16 H 3.891792 3.950848 4.954708 4.340110 2.510474 17 C 3.899463 3.473773 3.385095 4.566704 5.081826 18 C 4.615770 3.026549 2.632709 4.074045 4.370468 19 O 4.309810 3.303716 2.797580 4.382061 5.306612 20 H 4.404260 4.093490 4.539310 5.069818 4.013277 21 H 5.089278 3.563732 3.838688 4.448248 2.741474 22 O 4.230184 4.331873 4.210663 5.347287 6.138726 23 O 5.471372 3.637419 3.003325 4.525002 4.970154 16 17 18 19 20 16 H 0.000000 17 C 4.579832 0.000000 18 C 5.063328 2.278691 0.000000 19 O 5.422365 1.407978 1.410487 0.000000 20 H 3.015791 2.237072 3.344072 3.339584 0.000000 21 H 3.755037 3.362889 2.252659 3.361219 2.726067 22 O 5.263998 1.218128 3.405522 2.239325 2.896200 23 O 6.074699 3.405581 1.220646 2.242108 4.519370 21 22 23 21 H 0.000000 22 O 4.541996 0.000000 23 O 2.915543 4.437191 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241730 0.829617 -0.622878 2 6 0 1.284659 1.344227 0.238077 3 6 0 1.448155 -1.351914 0.015995 4 6 0 2.326138 -0.558907 -0.741077 5 6 0 -0.295776 0.725294 -1.073693 6 6 0 -0.313451 -0.691914 -1.112795 7 1 0 1.380418 -2.433832 -0.186740 8 1 0 1.054162 2.423511 0.250022 9 6 0 0.992968 -0.900860 1.358948 10 1 0 -0.038840 -1.289189 1.575456 11 1 0 1.655864 -1.373147 2.136261 12 6 0 1.012380 0.614181 1.513422 13 1 0 0.049928 0.966950 1.971280 14 1 0 1.842140 0.897711 2.221174 15 1 0 2.792184 1.484311 -1.313539 16 1 0 2.967463 -1.012316 -1.510046 17 6 0 -1.429857 -1.130484 -0.235499 18 6 0 -1.421741 1.147977 -0.204169 19 8 0 -2.021220 0.001377 0.357443 20 1 0 -0.000067 -1.328427 -1.944596 21 1 0 0.103891 1.393770 -1.843224 22 8 0 -1.919071 -2.212443 0.036291 23 8 0 -1.919506 2.224486 0.084512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157062 0.8793703 0.6751968 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 470.3876805159 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=899367. SCF Done: E(RAM1) = -0.476266896594E-01 A.U. after 15 cycles Convg = 0.8853D-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 6 -0.003774421 0.006865340 0.009295528 2 6 0.007721775 -0.006137220 -0.008749983 3 6 -0.005702544 -0.005670545 0.008227412 4 6 0.005068950 0.007031986 -0.006691632 5 6 0.000280978 0.006671143 0.001185716 6 6 -0.000138770 -0.007055219 0.004893348 7 1 -0.000173942 -0.000995656 -0.001038142 8 1 -0.000438805 0.000510861 -0.000035459 9 6 -0.000346100 -0.001741975 0.000325977 10 1 0.000918326 0.001017354 -0.000414111 11 1 -0.000057065 -0.001118135 0.001754132 12 6 -0.001466851 0.000014847 -0.000027215 13 1 -0.001017748 0.000366555 0.000139220 14 1 0.000303688 -0.000367708 -0.001462962 15 1 -0.000105513 0.000190499 0.000598272 16 1 -0.000385229 0.000387753 -0.000571733 17 6 -0.002197673 -0.002916768 0.004300199 18 6 0.000926947 -0.000333553 -0.001051385 19 8 -0.002455343 -0.001990820 -0.004157808 20 1 0.000945029 -0.001761322 0.001100245 21 1 -0.002145593 0.001976796 -0.002604826 22 8 0.002070291 0.003914732 -0.004360108 23 8 0.002169614 0.001141055 -0.000654684 ------------------------------------------------------------------- Cartesian Forces: Max 0.009295528 RMS 0.003487735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011152567 RMS 0.001587311 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 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 --- -0.05034 -0.00300 0.00255 0.00568 0.00609 Eigenvalues --- 0.00772 0.00930 0.00982 0.01106 0.01302 Eigenvalues --- 0.01588 0.01767 0.01821 0.02101 0.02316 Eigenvalues --- 0.02441 0.02613 0.02869 0.03243 0.03377 Eigenvalues --- 0.03534 0.03810 0.04922 0.05139 0.05622 Eigenvalues --- 0.06042 0.06332 0.06436 0.06701 0.07476 Eigenvalues --- 0.07552 0.08489 0.09901 0.10146 0.10276 Eigenvalues --- 0.10928 0.11007 0.11848 0.15355 0.18941 Eigenvalues --- 0.22998 0.25278 0.25956 0.27967 0.28903 Eigenvalues --- 0.29548 0.31977 0.32265 0.32367 0.32704 Eigenvalues --- 0.33048 0.33221 0.36245 0.36310 0.36579 Eigenvalues --- 0.37028 0.39379 0.43980 0.46370 0.54343 Eigenvalues --- 0.70620 0.89119 1.16805 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.42960 0.42849 0.23979 0.22966 0.19331 D64 R12 D67 D83 D56 1 0.16309 0.16124 -0.14549 -0.13530 0.13369 RFO step: Lambda0=1.999930165D-05 Lambda=-5.08499705D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.05537757 RMS(Int)= 0.00220750 Iteration 2 RMS(Cart)= 0.00253742 RMS(Int)= 0.00055259 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00055258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61988 0.01115 0.00000 0.03694 0.03730 2.65718 R2 2.63825 -0.00097 0.00000 0.00286 0.00362 2.64186 R3 2.07753 0.00038 0.00000 -0.00043 -0.00043 2.07710 R4 4.05371 0.00100 0.00000 0.07268 0.07165 4.12537 R5 2.08567 -0.00067 0.00000 -0.00422 -0.00389 2.08178 R6 2.82425 -0.00253 0.00000 -0.01161 -0.01165 2.81260 R7 4.52292 0.00123 0.00000 0.13461 0.13465 4.65757 R8 2.65429 -0.01050 0.00000 -0.03930 -0.03895 2.61534 R9 4.14580 0.00031 0.00000 -0.08146 -0.08193 4.06386 R10 2.08405 -0.00090 0.00000 0.00092 0.00105 2.08510 R11 2.81193 0.00064 0.00000 0.00446 0.00425 2.81618 R12 4.60637 -0.00100 0.00000 -0.09456 -0.09396 4.51241 R13 2.07714 -0.00014 0.00000 0.00103 0.00103 2.07817 R14 2.67936 -0.00632 0.00000 -0.02961 -0.02980 2.64956 R15 4.80247 0.00027 0.00000 0.06682 0.06713 4.86960 R16 2.80453 0.00336 0.00000 0.01314 0.01303 2.81756 R17 2.06903 -0.00199 0.00000 -0.00560 -0.00550 2.06353 R18 4.91367 -0.00028 0.00000 -0.08259 -0.08258 4.83109 R19 2.80823 0.00300 0.00000 0.01270 0.01295 2.82119 R20 2.06599 0.00003 0.00000 0.00117 0.00087 2.06686 R21 2.12315 0.00055 0.00000 0.00137 0.00137 2.12452 R22 2.12685 -0.00005 0.00000 0.00109 0.00109 2.12793 R23 2.87809 -0.00161 0.00000 -0.00458 -0.00489 2.87320 R24 2.12154 -0.00025 0.00000 0.00181 0.00181 2.12335 R25 2.12945 -0.00024 0.00000 -0.00075 -0.00075 2.12870 R26 2.66069 0.00128 0.00000 0.01222 0.01213 2.67282 R27 2.30193 0.00573 0.00000 0.01561 0.01561 2.31754 R28 2.66543 -0.00151 0.00000 -0.00199 -0.00230 2.66313 R29 2.30669 -0.00078 0.00000 -0.00166 -0.00166 2.30503 A1 2.05273 -0.00184 0.00000 0.00284 0.00246 2.05518 A2 2.11150 0.00144 0.00000 -0.00139 -0.00119 2.11031 A3 2.10461 0.00034 0.00000 -0.00056 -0.00035 2.10426 A4 1.59255 -0.00088 0.00000 -0.01905 -0.01943 1.57312 A5 2.11049 0.00102 0.00000 0.00775 0.00793 2.11842 A6 2.06506 -0.00077 0.00000 0.01428 0.01263 2.07769 A7 1.37783 0.00001 0.00000 -0.02949 -0.02923 1.34860 A8 1.82003 0.00031 0.00000 -0.04068 -0.04065 1.77938 A9 2.01573 0.00011 0.00000 0.00401 0.00364 2.01937 A10 1.45669 0.00001 0.00000 0.03038 0.03047 1.48716 A11 2.29467 -0.00032 0.00000 -0.05605 -0.05645 2.23822 A12 1.62557 0.00157 0.00000 0.03953 0.03938 1.66495 A13 2.08654 -0.00125 0.00000 0.00505 0.00547 2.09202 A14 2.10195 0.00198 0.00000 -0.00385 -0.00508 2.09688 A15 1.50315 -0.00002 0.00000 0.04458 0.04478 1.54793 A16 1.69869 -0.00118 0.00000 0.00447 0.00438 1.70307 A17 2.03141 -0.00086 0.00000 -0.01592 -0.01603 2.01538 A18 1.39499 0.00063 0.00000 -0.01688 -0.01685 1.37814 A19 2.14271 -0.00089 0.00000 0.00979 0.00939 2.15210 A20 2.06928 0.00083 0.00000 -0.00414 -0.00460 2.06468 A21 2.09991 0.00010 0.00000 0.00059 0.00080 2.10071 A22 2.10470 -0.00099 0.00000 0.00099 0.00111 2.10581 A23 1.89067 0.00005 0.00000 -0.01534 -0.01619 1.87448 A24 1.68959 -0.00075 0.00000 -0.02548 -0.02541 1.66418 A25 2.33078 -0.00005 0.00000 -0.02623 -0.02742 2.30337 A26 1.86646 0.00090 0.00000 0.01195 0.01153 1.87800 A27 2.20860 -0.00071 0.00000 -0.01657 -0.01650 2.19210 A28 1.47818 -0.00052 0.00000 -0.03681 -0.03651 1.44167 A29 1.33276 0.00052 0.00000 0.05923 0.05973 1.39249 A30 2.11163 -0.00025 0.00000 0.00291 0.00340 2.11503 A31 1.85095 0.00058 0.00000 0.01707 0.01599 1.86694 A32 1.78309 0.00072 0.00000 0.04593 0.04603 1.82912 A33 2.28058 0.00049 0.00000 0.02313 0.02177 2.30234 A34 1.86301 -0.00055 0.00000 -0.00251 -0.00346 1.85955 A35 2.21348 -0.00067 0.00000 -0.02214 -0.02182 2.19166 A36 1.65232 0.00018 0.00000 0.04606 0.04585 1.69817 A37 1.26002 0.00018 0.00000 -0.02137 -0.02100 1.23902 A38 2.08597 0.00101 0.00000 0.00076 0.00021 2.08618 A39 1.92845 -0.00018 0.00000 -0.00357 -0.00294 1.92552 A40 1.89225 -0.00072 0.00000 -0.01555 -0.01505 1.87721 A41 1.97054 0.00124 0.00000 0.00872 0.00667 1.97720 A42 1.83670 0.00042 0.00000 0.01502 0.01470 1.85140 A43 1.91345 -0.00065 0.00000 0.00692 0.00723 1.92068 A44 1.91758 -0.00017 0.00000 -0.01155 -0.01059 1.90699 A45 1.98416 -0.00157 0.00000 0.00293 0.00101 1.98517 A46 1.92913 0.00005 0.00000 -0.00774 -0.00716 1.92196 A47 1.85345 0.00103 0.00000 0.01438 0.01494 1.86839 A48 1.92092 0.00082 0.00000 0.00257 0.00288 1.92380 A49 1.90010 0.00013 0.00000 0.00047 0.00124 1.90134 A50 1.87135 -0.00039 0.00000 -0.01317 -0.01345 1.85791 A51 1.90382 0.00109 0.00000 0.00536 0.00458 1.90840 A52 2.34000 0.00196 0.00000 0.03624 0.03663 2.37663 A53 2.03911 -0.00305 0.00000 -0.04155 -0.04116 1.99795 A54 1.90098 0.00082 0.00000 0.00173 0.00030 1.90128 A55 2.34497 0.00150 0.00000 0.01838 0.01897 2.36394 A56 2.03693 -0.00232 0.00000 -0.01955 -0.01897 2.01796 A57 1.88315 -0.00215 0.00000 -0.00376 -0.00574 1.87741 D1 -1.22019 0.00032 0.00000 0.02300 0.02302 -1.19716 D2 -2.96215 0.00092 0.00000 0.03131 0.03107 -2.93108 D3 0.64692 0.00004 0.00000 -0.03202 -0.03282 0.61410 D4 -1.64639 0.00057 0.00000 0.04581 0.04571 -1.60068 D5 1.74119 -0.00005 0.00000 0.02850 0.02878 1.76997 D6 -0.00077 0.00054 0.00000 0.03681 0.03683 0.03606 D7 -2.67489 -0.00034 0.00000 -0.02652 -0.02706 -2.70195 D8 1.31499 0.00020 0.00000 0.05132 0.05147 1.36646 D9 -0.00430 0.00017 0.00000 -0.00267 -0.00258 -0.00688 D10 2.99203 -0.00042 0.00000 -0.02239 -0.02201 2.97002 D11 -2.96642 0.00043 0.00000 -0.00806 -0.00823 -2.97465 D12 0.02991 -0.00016 0.00000 -0.02778 -0.02766 0.00225 D13 1.15149 -0.00179 0.00000 0.04079 0.04071 1.19220 D14 3.07843 -0.00110 0.00000 0.03975 0.03961 3.11804 D15 -0.93733 -0.00077 0.00000 0.03860 0.03892 -0.89840 D16 0.98961 -0.00008 0.00000 0.03755 0.03782 1.02743 D17 -0.70500 0.00123 0.00000 0.10831 0.10803 -0.59697 D18 -2.87531 0.00129 0.00000 0.10879 0.10909 -2.76622 D19 1.38375 0.00116 0.00000 0.12024 0.12034 1.50409 D20 1.02918 0.00010 0.00000 0.06671 0.06519 1.09437 D21 -1.14112 0.00016 0.00000 0.06719 0.06624 -1.07488 D22 3.11794 0.00003 0.00000 0.07864 0.07750 -3.08775 D23 2.87917 0.00014 0.00000 0.04756 0.04672 2.92589 D24 0.70887 0.00020 0.00000 0.04804 0.04777 0.75664 D25 -1.31526 0.00007 0.00000 0.05949 0.05902 -1.25623 D26 1.05247 0.00024 0.00000 0.03785 0.03831 1.09077 D27 -1.11784 0.00030 0.00000 0.03833 0.03936 -1.07848 D28 3.14122 0.00017 0.00000 0.04978 0.05061 -3.09135 D29 1.18456 -0.00051 0.00000 -0.00112 -0.00109 1.18347 D30 -1.81136 -0.00001 0.00000 0.01869 0.01843 -1.79293 D31 2.96201 0.00015 0.00000 0.01700 0.01766 2.97967 D32 -0.03391 0.00065 0.00000 0.03681 0.03718 0.00327 D33 -0.56758 -0.00041 0.00000 -0.02973 -0.02929 -0.59687 D34 2.71968 0.00008 0.00000 -0.00992 -0.00977 2.70991 D35 1.63350 -0.00083 0.00000 0.01100 0.01154 1.64504 D36 -1.36242 -0.00033 0.00000 0.03081 0.03106 -1.33136 D37 -0.93166 -0.00242 0.00000 0.05112 0.05162 -0.88004 D38 -2.88002 -0.00230 0.00000 0.02982 0.03011 -2.84991 D39 1.18426 -0.00028 0.00000 0.05509 0.05498 1.23923 D40 -0.76411 -0.00016 0.00000 0.03379 0.03347 -0.73063 D41 2.60886 0.00152 0.00000 0.11635 0.11607 2.72493 D42 -1.66994 0.00151 0.00000 0.12359 0.12357 -1.54637 D43 0.45896 0.00161 0.00000 0.10369 0.10398 0.56293 D44 0.89804 -0.00004 0.00000 0.06783 0.06805 0.96609 D45 2.90243 -0.00004 0.00000 0.07507 0.07556 2.97799 D46 -1.25186 0.00005 0.00000 0.05517 0.05596 -1.19590 D47 -0.90897 0.00086 0.00000 0.07544 0.07558 -0.83339 D48 1.09542 0.00085 0.00000 0.08268 0.08309 1.17851 D49 -3.05887 0.00095 0.00000 0.06278 0.06349 -2.99538 D50 0.74915 0.00059 0.00000 0.04773 0.04754 0.79669 D51 2.75353 0.00059 0.00000 0.05498 0.05505 2.80858 D52 -1.40076 0.00068 0.00000 0.03507 0.03545 -1.36531 D53 -0.11374 -0.00073 0.00000 -0.06851 -0.06873 -0.18248 D54 -0.17237 0.00007 0.00000 -0.09191 -0.09279 -0.26516 D55 1.77805 0.00009 0.00000 -0.01106 -0.01151 1.76654 D56 -1.88326 0.00001 0.00000 -0.05682 -0.05680 -1.94006 D57 -0.19051 -0.00015 0.00000 -0.09226 -0.09145 -0.28196 D58 -0.24914 0.00065 0.00000 -0.11566 -0.11551 -0.36464 D59 1.70128 0.00067 0.00000 -0.03481 -0.03422 1.66706 D60 -1.96002 0.00059 0.00000 -0.08057 -0.07951 -2.03954 D61 -1.91806 -0.00028 0.00000 -0.03879 -0.03855 -1.95661 D62 -1.97669 0.00052 0.00000 -0.06219 -0.06261 -2.03929 D63 -0.02627 0.00054 0.00000 0.01866 0.01868 -0.00759 D64 2.59561 0.00046 0.00000 -0.02710 -0.02661 2.56900 D65 1.68444 -0.00016 0.00000 -0.03724 -0.03741 1.64703 D66 1.62582 0.00064 0.00000 -0.06064 -0.06147 1.56435 D67 -2.70695 0.00066 0.00000 0.02021 0.01981 -2.68714 D68 -0.08507 0.00058 0.00000 -0.02555 -0.02548 -0.11055 D69 -1.85766 -0.00073 0.00000 -0.05104 -0.05056 -1.90822 D70 1.31229 -0.00052 0.00000 -0.07658 -0.07621 1.23608 D71 0.08935 -0.00073 0.00000 -0.07411 -0.07474 0.01461 D72 -3.02389 -0.00052 0.00000 -0.09964 -0.10038 -3.12428 D73 -2.24983 -0.00066 0.00000 -0.03603 -0.03563 -2.28546 D74 0.92012 -0.00044 0.00000 -0.06156 -0.06128 0.85884 D75 2.80101 -0.00102 0.00000 -0.08197 -0.08231 2.71869 D76 -0.31224 -0.00080 0.00000 -0.10751 -0.10796 -0.42019 D77 1.89414 0.00069 0.00000 0.07969 0.07923 1.97337 D78 -1.27298 0.00062 0.00000 0.08154 0.08100 -1.19199 D79 -0.04516 -0.00005 0.00000 0.04314 0.04342 -0.00174 D80 3.07091 -0.00012 0.00000 0.04499 0.04519 3.11610 D81 2.31140 0.00037 0.00000 0.09148 0.09164 2.40304 D82 -0.85572 0.00030 0.00000 0.09333 0.09341 -0.76231 D83 -2.71231 0.00058 0.00000 0.09295 0.09317 -2.61914 D84 0.40376 0.00051 0.00000 0.09480 0.09494 0.49869 D85 0.14967 0.00019 0.00000 -0.12536 -0.12524 0.02443 D86 2.32439 -0.00028 0.00000 -0.13140 -0.13170 2.19269 D87 -1.91241 -0.00022 0.00000 -0.14557 -0.14557 -2.05798 D88 -2.00854 0.00002 0.00000 -0.13208 -0.13167 -2.14021 D89 0.16618 -0.00045 0.00000 -0.13812 -0.13813 0.02805 D90 2.21257 -0.00038 0.00000 -0.15229 -0.15200 2.06056 D91 2.26425 -0.00001 0.00000 -0.14758 -0.14744 2.11681 D92 -1.84421 -0.00048 0.00000 -0.15361 -0.15390 -1.99812 D93 0.20218 -0.00042 0.00000 -0.16779 -0.16778 0.03440 D94 0.10127 -0.00054 0.00000 -0.09010 -0.09042 0.01085 D95 -3.01978 -0.00055 0.00000 -0.09274 -0.09289 -3.11267 D96 -0.11769 0.00095 0.00000 0.10239 0.10219 -0.01550 D97 3.00121 0.00083 0.00000 0.12346 0.12277 3.12398 Item Value Threshold Converged? Maximum Force 0.011153 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.299036 0.001800 NO RMS Displacement 0.055394 0.001200 NO Predicted change in Energy=-4.098415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825059 -0.742665 1.257507 2 6 0 1.178552 -1.331214 0.030386 3 6 0 1.167590 1.372315 0.202161 4 6 0 0.819001 0.653339 1.332185 5 6 0 -0.668713 -0.587582 -0.864224 6 6 0 -0.565980 0.808746 -0.938799 7 1 0 1.025563 2.466328 0.181520 8 1 0 1.017009 -2.404409 -0.158668 9 6 0 2.199434 0.842196 -0.733324 10 1 0 2.058795 1.280637 -1.758958 11 1 0 3.202731 1.205617 -0.373714 12 6 0 2.215062 -0.676058 -0.813203 13 1 0 2.111983 -1.009949 -1.881112 14 1 0 3.215954 -1.050615 -0.457065 15 1 0 0.407750 -1.347928 2.074607 16 1 0 0.397683 1.161109 2.211982 17 6 0 -0.214323 1.134235 -2.352718 18 6 0 -0.393955 -1.133160 -2.224336 19 8 0 -0.110345 -0.063803 -3.097308 20 1 0 -1.150538 1.522048 -0.350798 21 1 0 -1.272748 -1.142913 -0.143699 22 8 0 -0.021476 2.155461 -3.003821 23 8 0 -0.364014 -2.244996 -2.725094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406120 0.000000 3 C 2.388352 2.709003 0.000000 4 C 1.398014 2.400501 1.383978 0.000000 5 C 2.599452 2.183049 2.889703 2.928718 0.000000 6 C 3.027479 2.926114 2.150504 2.664525 1.402087 7 H 3.390514 3.803626 1.103386 2.157226 3.645617 8 H 2.191754 1.101628 3.796909 3.407590 2.576883 9 C 2.892076 2.519755 1.490256 2.491504 3.207440 10 H 3.836003 3.286083 2.156070 3.389064 3.424922 11 H 3.479944 3.270490 2.121607 2.982829 4.294676 12 C 2.494872 1.488363 2.514755 2.884263 2.885583 13 H 3.402726 2.151355 3.302588 3.842344 2.990773 14 H 2.958204 2.113610 3.240519 3.442420 3.933295 15 H 1.099154 2.184777 3.388677 2.173796 3.220811 16 H 2.172103 3.403056 2.162578 1.099719 3.695696 17 C 4.199619 3.701044 2.914408 3.857140 2.320935 18 C 3.709678 2.756044 3.821481 4.160731 1.490990 19 O 4.505580 3.612487 3.818645 4.582400 2.360675 20 H 3.408600 3.702846 2.387865 2.732429 2.224028 21 H 2.554284 2.464677 3.521540 3.127326 1.091974 22 O 5.222516 4.775289 3.507922 4.665160 3.538514 23 O 4.419503 3.287428 4.898936 5.124586 2.510518 6 7 8 9 10 6 C 0.000000 7 H 2.556503 0.000000 8 H 3.665900 4.882609 0.000000 9 C 2.773240 2.202889 3.502685 0.000000 10 H 2.790123 2.497777 4.150398 1.124248 0.000000 11 H 3.831450 2.576380 4.225625 1.126054 1.798087 12 C 3.155093 3.504136 2.202486 1.520433 2.178881 13 H 3.371512 4.185601 2.471902 2.180712 2.294457 14 H 4.241735 4.192194 2.599453 2.166186 2.910099 15 H 3.831450 4.302792 2.544575 3.986383 4.932699 16 H 3.313643 2.494113 4.326253 3.467397 4.306036 17 C 1.492907 3.119961 4.341893 2.921293 2.353944 18 C 2.335207 4.556258 2.806043 3.584803 3.472603 19 O 2.372363 4.294481 3.922367 3.427001 2.881643 20 H 1.093733 2.431140 4.489124 3.439599 3.512977 21 H 2.222764 4.291226 2.614303 4.042816 4.425136 22 O 2.524766 3.367392 5.474099 3.436897 2.577310 23 O 3.543583 5.707531 2.918764 4.479863 4.385602 11 12 13 14 15 11 H 0.000000 12 C 2.170101 0.000000 13 H 2.893218 1.123627 0.000000 14 H 2.257809 1.126459 1.802308 0.000000 15 H 4.508523 3.472352 4.320457 3.792593 0.000000 16 H 3.815245 3.978667 4.940216 4.467459 2.512816 17 C 3.949406 3.398409 3.198693 4.487078 5.113640 18 C 4.672347 3.001202 2.532333 4.020137 4.378329 19 O 4.472791 3.316551 2.704268 4.359925 5.354073 20 H 4.364814 4.046326 4.404192 5.069136 4.067876 21 H 5.059487 3.582040 3.806926 4.500573 2.790516 22 O 4.267924 4.221186 3.978937 5.219755 6.184529 23 O 5.491574 3.573308 2.892786 4.403030 4.943428 16 17 18 19 20 16 H 0.000000 17 C 4.605622 0.000000 18 C 5.056805 2.278119 0.000000 19 O 5.472391 1.414398 1.409269 0.000000 20 H 3.015809 2.243787 3.336568 3.337700 0.000000 21 H 3.694332 3.344463 2.258633 3.352531 2.675789 22 O 5.326258 1.226388 3.400201 2.223010 2.952037 23 O 6.046194 3.402980 1.219769 2.227216 4.521783 21 22 23 21 H 0.000000 22 O 4.541503 0.000000 23 O 2.950252 4.422561 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252526 0.880795 -0.563842 2 6 0 1.260680 1.355902 0.312335 3 6 0 1.484289 -1.320177 -0.044454 4 6 0 2.355028 -0.501925 -0.742790 5 6 0 -0.288723 0.711183 -1.083872 6 6 0 -0.278169 -0.690723 -1.103792 7 1 0 1.436441 -2.397573 -0.277667 8 1 0 0.994013 2.424040 0.351758 9 6 0 1.036479 -0.940378 1.325248 10 1 0 0.054416 -1.432134 1.565381 11 1 0 1.782940 -1.361504 2.055622 12 6 0 0.929904 0.562763 1.527548 13 1 0 -0.095813 0.833082 1.898183 14 1 0 1.652765 0.875428 2.332919 15 1 0 2.812595 1.571099 -1.210328 16 1 0 3.000039 -0.913922 -1.532475 17 6 0 -1.417209 -1.136638 -0.247919 18 6 0 -1.432914 1.141358 -0.230158 19 8 0 -2.086208 -0.002985 0.269568 20 1 0 0.039389 -1.312720 -1.945534 21 1 0 0.108453 1.361008 -1.866422 22 8 0 -1.906178 -2.210979 0.084840 23 8 0 -1.907188 2.211493 0.112934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248544 0.8749339 0.6727080 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 470.2937090999 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=899367. SCF Done: E(RAM1) = -0.485512656161E-01 A.U. after 15 cycles Convg = 0.6224D-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 6 0.002336053 -0.004466181 -0.009814179 2 6 -0.003926230 0.006501168 0.012456134 3 6 0.005380431 0.008824910 -0.010408573 4 6 -0.002606663 -0.008268049 0.009139179 5 6 0.002236739 -0.011348468 -0.003519948 6 6 -0.002303494 0.008312340 -0.003760358 7 1 -0.000440168 -0.000018640 -0.000910383 8 1 -0.000739236 0.000077679 0.001378466 9 6 0.000899990 0.000523685 -0.000179726 10 1 0.000803143 0.000254717 0.000321599 11 1 0.000009295 -0.000191326 0.000250884 12 6 -0.000035968 -0.000879846 -0.000839575 13 1 -0.000797924 0.000412226 -0.000403288 14 1 0.000108853 -0.000434687 -0.000290173 15 1 0.000143591 -0.000127659 -0.000521431 16 1 -0.000037328 -0.000410090 0.000500269 17 6 0.001931035 0.007584804 -0.010893953 18 6 -0.000028555 0.003067381 0.000414132 19 8 -0.000813962 0.002357635 0.006320638 20 1 0.000510828 0.000528463 0.000387743 21 1 -0.000155138 -0.001239459 -0.000704846 22 8 -0.002241624 -0.008295103 0.009938766 23 8 -0.000233668 -0.002765503 0.001138623 ------------------------------------------------------------------- Cartesian Forces: Max 0.012456134 RMS 0.004459387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012536507 RMS 0.001894853 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 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 --- -0.05036 -0.00034 0.00172 0.00574 0.00642 Eigenvalues --- 0.00788 0.00929 0.00995 0.01107 0.01303 Eigenvalues --- 0.01587 0.01768 0.01821 0.02096 0.02322 Eigenvalues --- 0.02450 0.02614 0.02881 0.03243 0.03377 Eigenvalues --- 0.03538 0.03804 0.04912 0.05134 0.05642 Eigenvalues --- 0.06048 0.06340 0.06436 0.06700 0.07474 Eigenvalues --- 0.07553 0.08489 0.09905 0.10109 0.10275 Eigenvalues --- 0.10982 0.11072 0.11953 0.15404 0.18968 Eigenvalues --- 0.23025 0.25242 0.25987 0.27980 0.28982 Eigenvalues --- 0.29565 0.31978 0.32266 0.32367 0.32737 Eigenvalues --- 0.33159 0.33232 0.36276 0.36486 0.36622 Eigenvalues --- 0.37061 0.39625 0.44139 0.46695 0.54341 Eigenvalues --- 0.70642 0.89327 1.16810 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 0.43039 0.42731 0.24013 0.22967 0.19240 D64 R12 D67 D83 D56 1 0.16186 0.16118 -0.14495 -0.13683 0.13339 RFO step: Lambda0=2.655854065D-06 Lambda=-3.91005359D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06465851 RMS(Int)= 0.00469352 Iteration 2 RMS(Cart)= 0.00421907 RMS(Int)= 0.00122123 Iteration 3 RMS(Cart)= 0.00002678 RMS(Int)= 0.00122092 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00122092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65718 -0.01038 0.00000 -0.04715 -0.04748 2.60971 R2 2.64186 -0.00013 0.00000 0.00270 0.00181 2.64368 R3 2.07710 -0.00037 0.00000 0.00169 0.00169 2.07879 R4 4.12537 -0.00005 0.00000 0.01534 0.01469 4.14006 R5 2.08178 0.00031 0.00000 0.00237 0.00361 2.08538 R6 2.81260 0.00187 0.00000 0.00301 0.00308 2.81567 R7 4.65757 -0.00045 0.00000 0.00976 0.00979 4.66735 R8 2.61534 0.01176 0.00000 0.03955 0.03904 2.65438 R9 4.06386 0.00023 0.00000 -0.00339 -0.00345 4.06041 R10 2.08510 0.00033 0.00000 -0.00449 -0.00360 2.08150 R11 2.81618 -0.00009 0.00000 -0.00105 -0.00006 2.81612 R12 4.51241 0.00100 0.00000 -0.00360 -0.00345 4.50896 R13 2.07817 0.00023 0.00000 -0.00141 -0.00141 2.07676 R14 2.64956 0.00746 0.00000 0.02916 0.02921 2.67877 R15 4.86960 -0.00061 0.00000 -0.00942 -0.01025 4.85935 R16 2.81756 -0.00410 0.00000 -0.01083 -0.01046 2.80710 R17 2.06353 0.00043 0.00000 -0.00229 -0.00135 2.06218 R18 4.83109 -0.00016 0.00000 -0.06263 -0.06321 4.76788 R19 2.82119 -0.00388 0.00000 -0.00495 -0.00509 2.81609 R20 2.06686 -0.00050 0.00000 -0.00230 -0.00160 2.06526 R21 2.12452 -0.00029 0.00000 -0.00181 -0.00181 2.12271 R22 2.12793 0.00003 0.00000 0.00074 0.00074 2.12868 R23 2.87320 0.00137 0.00000 0.00342 0.00467 2.87787 R24 2.12335 0.00033 0.00000 0.00288 0.00288 2.12623 R25 2.12870 0.00015 0.00000 -0.00130 -0.00130 2.12740 R26 2.67282 -0.00231 0.00000 -0.02426 -0.02473 2.64810 R27 2.31754 -0.01254 0.00000 -0.02982 -0.02982 2.28772 R28 2.66313 0.00084 0.00000 -0.00152 -0.00169 2.66144 R29 2.30503 0.00205 0.00000 0.00339 0.00339 2.30841 A1 2.05518 0.00217 0.00000 0.01074 0.00961 2.06480 A2 2.11031 -0.00149 0.00000 -0.00318 -0.00270 2.10761 A3 2.10426 -0.00059 0.00000 -0.00515 -0.00463 2.09963 A4 1.57312 0.00113 0.00000 0.03151 0.03339 1.60651 A5 2.11842 -0.00117 0.00000 -0.01580 -0.01621 2.10221 A6 2.07769 0.00088 0.00000 0.03289 0.03242 2.11011 A7 1.34860 0.00065 0.00000 0.04974 0.05155 1.40015 A8 1.77938 -0.00041 0.00000 -0.05726 -0.05888 1.72050 A9 2.01937 0.00015 0.00000 -0.00223 -0.00211 2.01725 A10 1.48716 -0.00055 0.00000 -0.03672 -0.03705 1.45011 A11 2.23822 -0.00025 0.00000 -0.05853 -0.06182 2.17640 A12 1.66495 -0.00131 0.00000 -0.01177 -0.01020 1.65476 A13 2.09202 0.00153 0.00000 0.01548 0.01472 2.10674 A14 2.09688 -0.00229 0.00000 -0.03098 -0.03196 2.06492 A15 1.54793 0.00003 0.00000 -0.02284 -0.02163 1.52630 A16 1.70307 0.00130 0.00000 0.04999 0.04893 1.75199 A17 2.01538 0.00091 0.00000 0.01330 0.01522 2.03060 A18 1.37814 -0.00059 0.00000 -0.01973 -0.01967 1.35847 A19 2.15210 0.00103 0.00000 0.05791 0.05671 2.20880 A20 2.06468 -0.00104 0.00000 -0.00951 -0.01078 2.05389 A21 2.10071 -0.00008 0.00000 0.00170 0.00232 2.10303 A22 2.10581 0.00112 0.00000 0.00746 0.00810 2.11391 A23 1.87448 -0.00037 0.00000 -0.02137 -0.02284 1.85163 A24 1.66418 0.00092 0.00000 0.03757 0.03843 1.70261 A25 2.30337 -0.00024 0.00000 -0.01323 -0.01545 2.28792 A26 1.87800 -0.00127 0.00000 -0.01453 -0.01514 1.86285 A27 2.19210 0.00070 0.00000 0.00846 0.01034 2.20244 A28 1.44167 0.00108 0.00000 0.05826 0.05923 1.50090 A29 1.39249 -0.00047 0.00000 -0.02648 -0.02653 1.36596 A30 2.11503 0.00054 0.00000 0.00068 -0.00038 2.11465 A31 1.86694 -0.00059 0.00000 0.02180 0.02038 1.88732 A32 1.82912 -0.00078 0.00000 -0.06363 -0.06230 1.76683 A33 2.30234 -0.00056 0.00000 0.03257 0.03090 2.33325 A34 1.85955 0.00094 0.00000 0.00734 0.00714 1.86670 A35 2.19166 0.00034 0.00000 0.00601 0.00663 2.19829 A36 1.69817 -0.00056 0.00000 -0.07417 -0.07333 1.62485 A37 1.23902 0.00000 0.00000 0.00625 0.00668 1.24570 A38 2.08618 -0.00093 0.00000 0.00760 0.00648 2.09266 A39 1.92552 0.00013 0.00000 0.00187 0.00374 1.92926 A40 1.87721 0.00079 0.00000 -0.01347 -0.01193 1.86528 A41 1.97720 -0.00135 0.00000 -0.00140 -0.00727 1.96993 A42 1.85140 -0.00036 0.00000 0.01319 0.01226 1.86367 A43 1.92068 0.00092 0.00000 0.00784 0.00955 1.93023 A44 1.90699 -0.00008 0.00000 -0.00769 -0.00595 1.90104 A45 1.98517 0.00176 0.00000 0.00287 -0.00360 1.98157 A46 1.92196 -0.00018 0.00000 -0.00422 -0.00220 1.91977 A47 1.86839 -0.00100 0.00000 0.01074 0.01258 1.88097 A48 1.92380 -0.00074 0.00000 -0.00425 -0.00264 1.92116 A49 1.90134 -0.00034 0.00000 0.00318 0.00550 1.90684 A50 1.85791 0.00041 0.00000 -0.00857 -0.00961 1.84830 A51 1.90840 -0.00184 0.00000 -0.00946 -0.00973 1.89867 A52 2.37663 -0.00361 0.00000 -0.06189 -0.06191 2.31472 A53 1.99795 0.00546 0.00000 0.07187 0.07183 2.06977 A54 1.90128 -0.00128 0.00000 0.00018 0.00045 1.90174 A55 2.36394 -0.00187 0.00000 -0.02322 -0.02370 2.34024 A56 2.01796 0.00315 0.00000 0.02313 0.02254 2.04050 A57 1.87741 0.00345 0.00000 0.01678 0.01638 1.89379 D1 -1.19716 -0.00064 0.00000 0.00535 0.00545 -1.19172 D2 -2.93108 -0.00072 0.00000 0.00405 0.00401 -2.92706 D3 0.61410 -0.00034 0.00000 -0.03804 -0.03844 0.57565 D4 -1.60068 -0.00051 0.00000 -0.00116 -0.00105 -1.60173 D5 1.76997 -0.00014 0.00000 0.02038 0.02048 1.79045 D6 0.03606 -0.00023 0.00000 0.01909 0.01904 0.05510 D7 -2.70195 0.00016 0.00000 -0.02301 -0.02341 -2.72536 D8 1.36646 -0.00002 0.00000 0.01388 0.01398 1.38044 D9 -0.00688 0.00020 0.00000 -0.00941 -0.00954 -0.01643 D10 2.97002 0.00032 0.00000 -0.01111 -0.01122 2.95880 D11 -2.97465 -0.00020 0.00000 -0.02459 -0.02470 -2.99935 D12 0.00225 -0.00008 0.00000 -0.02629 -0.02637 -0.02412 D13 1.19220 0.00131 0.00000 -0.04847 -0.04685 1.14535 D14 3.11804 0.00021 0.00000 -0.05477 -0.05441 3.06363 D15 -0.89840 0.00018 0.00000 -0.08297 -0.07985 -0.97825 D16 1.02743 -0.00092 0.00000 -0.08927 -0.08741 0.94002 D17 -0.59697 -0.00059 0.00000 0.14167 0.14212 -0.45485 D18 -2.76622 -0.00079 0.00000 0.14844 0.14995 -2.61627 D19 1.50409 -0.00063 0.00000 0.15482 0.15554 1.65964 D20 1.09437 0.00074 0.00000 0.15450 0.15432 1.24869 D21 -1.07488 0.00055 0.00000 0.16128 0.16216 -0.91272 D22 -3.08775 0.00071 0.00000 0.16765 0.16775 -2.92000 D23 2.92589 0.00008 0.00000 0.10558 0.10532 3.03121 D24 0.75664 -0.00011 0.00000 0.11236 0.11316 0.86980 D25 -1.25623 0.00005 0.00000 0.11873 0.11875 -1.13748 D26 1.09077 0.00093 0.00000 0.20292 0.19974 1.29051 D27 -1.07848 0.00074 0.00000 0.20970 0.20757 -0.87091 D28 -3.09135 0.00090 0.00000 0.21607 0.21316 -2.87819 D29 1.18347 0.00025 0.00000 0.00672 0.00647 1.18995 D30 -1.79293 0.00025 0.00000 0.00899 0.00874 -1.78419 D31 2.97967 -0.00057 0.00000 -0.03560 -0.03583 2.94385 D32 0.00327 -0.00057 0.00000 -0.03332 -0.03356 -0.03029 D33 -0.59687 0.00002 0.00000 -0.03809 -0.03743 -0.63431 D34 2.70991 0.00003 0.00000 -0.03581 -0.03517 2.67474 D35 1.64504 0.00034 0.00000 0.00350 0.00326 1.64830 D36 -1.33136 0.00034 0.00000 0.00577 0.00553 -1.32584 D37 -0.88004 0.00215 0.00000 -0.03862 -0.03967 -0.91971 D38 -2.84991 0.00168 0.00000 -0.02778 -0.02810 -2.87800 D39 1.23923 -0.00023 0.00000 -0.06336 -0.06538 1.17385 D40 -0.73063 -0.00070 0.00000 -0.05252 -0.05381 -0.78444 D41 2.72493 -0.00086 0.00000 0.15108 0.15005 2.87497 D42 -1.54637 -0.00078 0.00000 0.16021 0.15987 -1.38650 D43 0.56293 -0.00118 0.00000 0.14038 0.13999 0.70292 D44 0.96609 0.00044 0.00000 0.14180 0.14128 1.10737 D45 2.97799 0.00052 0.00000 0.15093 0.15110 3.12909 D46 -1.19590 0.00013 0.00000 0.13110 0.13123 -1.06467 D47 -0.83339 -0.00010 0.00000 0.14984 0.14905 -0.68433 D48 1.17851 -0.00002 0.00000 0.15897 0.15887 1.33738 D49 -2.99538 -0.00041 0.00000 0.13914 0.13900 -2.85638 D50 0.79669 0.00029 0.00000 0.16315 0.16427 0.96096 D51 2.80858 0.00037 0.00000 0.17228 0.17409 2.98267 D52 -1.36531 -0.00002 0.00000 0.15245 0.15422 -1.21109 D53 -0.18248 0.00112 0.00000 0.05888 0.05865 -0.12383 D54 -0.26516 0.00060 0.00000 0.08095 0.08264 -0.18252 D55 1.76654 0.00039 0.00000 -0.00042 -0.00004 1.76650 D56 -1.94006 0.00072 0.00000 0.03879 0.03909 -1.90097 D57 -0.28196 0.00095 0.00000 0.09369 0.09267 -0.18928 D58 -0.36464 0.00044 0.00000 0.11576 0.11666 -0.24798 D59 1.66706 0.00022 0.00000 0.03439 0.03399 1.70104 D60 -2.03954 0.00055 0.00000 0.07359 0.07311 -1.96642 D61 -1.95661 0.00073 0.00000 0.03079 0.03035 -1.92625 D62 -2.03929 0.00021 0.00000 0.05287 0.05434 -1.98495 D63 -0.00759 0.00000 0.00000 -0.02851 -0.02833 -0.03593 D64 2.56900 0.00033 0.00000 0.01070 0.01079 2.57979 D65 1.64703 0.00074 0.00000 0.04349 0.04294 1.68997 D66 1.56435 0.00022 0.00000 0.06556 0.06693 1.63128 D67 -2.68714 0.00001 0.00000 -0.01581 -0.01575 -2.70289 D68 -0.11055 0.00033 0.00000 0.02340 0.02338 -0.08717 D69 -1.90822 0.00025 0.00000 0.01401 0.01549 -1.89273 D70 1.23608 0.00014 0.00000 -0.03143 -0.03039 1.20569 D71 0.01461 -0.00008 0.00000 0.00197 0.00168 0.01629 D72 -3.12428 -0.00019 0.00000 -0.04347 -0.04420 3.11471 D73 -2.28546 -0.00002 0.00000 -0.00051 0.00089 -2.28457 D74 0.85884 -0.00012 0.00000 -0.04595 -0.04498 0.81386 D75 2.71869 -0.00001 0.00000 -0.00732 -0.00644 2.71226 D76 -0.42019 -0.00011 0.00000 -0.05276 -0.05231 -0.47251 D77 1.97337 -0.00057 0.00000 0.04600 0.04499 2.01836 D78 -1.19199 -0.00007 0.00000 0.07707 0.07596 -1.11602 D79 -0.00174 0.00005 0.00000 0.04623 0.04617 0.04443 D80 3.11610 0.00055 0.00000 0.07731 0.07714 -3.08994 D81 2.40304 -0.00043 0.00000 0.04472 0.04471 2.44775 D82 -0.76231 0.00006 0.00000 0.07579 0.07568 -0.68663 D83 -2.61914 -0.00069 0.00000 0.01048 0.00984 -2.60930 D84 0.49869 -0.00020 0.00000 0.04156 0.04081 0.53951 D85 0.02443 -0.00082 0.00000 -0.18983 -0.18966 -0.16523 D86 2.19269 -0.00032 0.00000 -0.19660 -0.19726 1.99543 D87 -2.05798 -0.00045 0.00000 -0.20749 -0.20717 -2.26515 D88 -2.14021 -0.00071 0.00000 -0.19726 -0.19654 -2.33675 D89 0.02805 -0.00021 0.00000 -0.20402 -0.20414 -0.17609 D90 2.06056 -0.00033 0.00000 -0.21492 -0.21405 1.84652 D91 2.11681 -0.00075 0.00000 -0.21319 -0.21335 1.90346 D92 -1.99812 -0.00025 0.00000 -0.21995 -0.22095 -2.21907 D93 0.03440 -0.00037 0.00000 -0.23084 -0.23086 -0.19646 D94 0.01085 -0.00007 0.00000 -0.04482 -0.04513 -0.03428 D95 -3.11267 -0.00034 0.00000 -0.06671 -0.06925 3.10127 D96 -0.01550 0.00006 0.00000 0.02672 0.02726 0.01176 D97 3.12398 0.00013 0.00000 0.06200 0.06414 -3.09506 Item Value Threshold Converged? Maximum Force 0.012537 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.371266 0.001800 NO RMS Displacement 0.066085 0.001200 NO Predicted change in Energy=-3.923482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844259 -0.706585 1.271319 2 6 0 1.183375 -1.311165 0.076900 3 6 0 1.152502 1.394043 0.154133 4 6 0 0.814278 0.691140 1.322266 5 6 0 -0.669450 -0.639170 -0.879746 6 6 0 -0.590200 0.774887 -0.939692 7 1 0 0.969784 2.477510 0.076834 8 1 0 1.025286 -2.393860 -0.066527 9 6 0 2.227229 0.840789 -0.717444 10 1 0 2.205425 1.329727 -1.728503 11 1 0 3.209648 1.120017 -0.242294 12 6 0 2.157486 -0.674418 -0.853548 13 1 0 1.915518 -0.956031 -1.915676 14 1 0 3.172316 -1.113276 -0.641675 15 1 0 0.460836 -1.301017 2.113784 16 1 0 0.387539 1.208433 2.192922 17 6 0 -0.199347 1.129519 -2.333321 18 6 0 -0.377079 -1.142246 -2.246496 19 8 0 -0.109335 -0.046568 -3.089891 20 1 0 -1.179527 1.476408 -0.343902 21 1 0 -1.271416 -1.221731 -0.180384 22 8 0 0.040903 2.185821 -2.873763 23 8 0 -0.289958 -2.255486 -2.741789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380997 0.000000 3 C 2.399115 2.706486 0.000000 4 C 1.398974 2.386712 1.404636 0.000000 5 C 2.631148 2.190824 2.919310 2.969854 0.000000 6 C 3.023409 2.920726 2.148678 2.663837 1.417544 7 H 3.403088 3.794691 1.101482 2.183209 3.649086 8 H 2.160902 1.103536 3.796456 3.389763 2.571457 9 C 2.874396 2.520223 1.490226 2.485808 3.256896 10 H 3.872760 3.358330 2.158032 3.413250 3.586343 11 H 3.350010 3.180930 2.112841 2.893023 4.306796 12 C 2.498131 1.489991 2.510766 2.898814 2.827278 13 H 3.371462 2.152327 3.223220 3.796073 2.802786 14 H 3.040525 2.124005 3.316566 3.559961 3.878225 15 H 1.100050 2.161264 3.403231 2.172581 3.267539 16 H 2.173761 3.385155 2.185470 1.098972 3.737934 17 C 4.177777 3.698381 2.843395 3.818760 2.337122 18 C 3.749198 2.803876 3.812532 4.185295 1.485453 19 O 4.512772 3.646762 3.767132 4.567757 2.355769 20 H 3.386754 3.678442 2.386039 2.714410 2.241200 21 H 2.617040 2.469856 3.581837 3.204240 1.091259 22 O 5.117919 4.715991 3.321253 4.520934 3.530054 23 O 4.448660 3.317750 4.877102 5.139892 2.494734 6 7 8 9 10 6 C 0.000000 7 H 2.523054 0.000000 8 H 3.662399 4.873795 0.000000 9 C 2.826950 2.211538 3.511597 0.000000 10 H 2.957295 2.470517 4.244997 1.123288 0.000000 11 H 3.878702 2.638488 4.141215 1.126447 1.805895 12 C 3.107682 3.494410 2.204033 1.522906 2.187337 13 H 3.198006 4.080896 2.505837 2.182083 2.311660 14 H 4.220249 4.273306 2.565235 2.171935 2.843297 15 H 3.838981 4.322668 2.503331 3.965265 4.972683 16 H 3.310167 2.535230 4.299807 3.462636 4.324002 17 C 1.490212 2.998799 4.364892 2.929624 2.487733 18 C 2.329926 4.507165 2.878443 3.612873 3.612243 19 O 2.351462 4.190896 3.992227 3.446076 3.017562 20 H 1.092887 2.408062 4.462859 3.485618 3.660127 21 H 2.242117 4.332843 2.581025 4.096699 4.582034 22 O 2.475814 3.107076 5.461050 3.352439 2.594162 23 O 3.538483 5.650915 2.984300 4.474497 4.484132 11 12 13 14 15 11 H 0.000000 12 C 2.168104 0.000000 13 H 2.963942 1.125154 0.000000 14 H 2.269030 1.125774 1.796482 0.000000 15 H 4.355282 3.475098 4.297867 3.870391 0.000000 16 H 3.728591 3.994849 4.888783 4.602201 2.511766 17 C 3.999216 3.316411 2.999433 4.388612 5.110782 18 C 4.690338 2.929708 2.323815 3.895446 4.442899 19 O 4.526077 3.245598 2.511162 4.230942 5.383027 20 H 4.404792 4.002680 4.238694 5.072836 4.055256 21 H 5.056437 3.536958 3.638458 4.468927 2.875795 22 O 4.254587 4.091719 3.781977 5.066756 6.100001 23 O 5.467060 3.472062 2.689827 4.207430 5.005127 16 17 18 19 20 16 H 0.000000 17 C 4.564815 0.000000 18 C 5.081216 2.280360 0.000000 19 O 5.452524 1.401314 1.408373 0.000000 20 H 2.993824 2.244743 3.334836 3.317411 0.000000 21 H 3.780266 3.363458 2.252770 3.346143 2.704651 22 O 5.171725 1.210608 3.412361 2.247853 2.897052 23 O 6.067051 3.410765 1.221560 2.243462 4.524182 21 22 23 21 H 0.000000 22 O 4.537387 0.000000 23 O 2.931331 4.455569 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233985 0.932325 -0.546903 2 6 0 1.238819 1.394949 0.291414 3 6 0 1.476846 -1.282795 -0.021795 4 6 0 2.361425 -0.449283 -0.725913 5 6 0 -0.334100 0.743770 -1.087572 6 6 0 -0.263029 -0.671510 -1.124511 7 1 0 1.404932 -2.355757 -0.260210 8 1 0 0.972356 2.465740 0.305405 9 6 0 1.075275 -0.883257 1.356568 10 1 0 0.175442 -1.467260 1.689759 11 1 0 1.922222 -1.172453 2.040621 12 6 0 0.822206 0.612615 1.489103 13 1 0 -0.263886 0.802143 1.713727 14 1 0 1.393917 1.008848 2.374265 15 1 0 2.810141 1.628697 -1.173977 16 1 0 3.019863 -0.851871 -1.508295 17 6 0 -1.355628 -1.184429 -0.250511 18 6 0 -1.498704 1.091375 -0.233499 19 8 0 -2.088813 -0.096092 0.241060 20 1 0 0.091309 -1.274476 -1.964319 21 1 0 0.024398 1.427295 -1.859011 22 8 0 -1.682647 -2.301291 0.083031 23 8 0 -1.990198 2.143200 0.146378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205230 0.8915691 0.6797284 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3448892056 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=899367. SCF Done: E(RAM1) = -0.484377246622E-01 A.U. after 16 cycles Convg = 0.5342D-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 6 -0.002251466 0.009251116 0.011936190 2 6 0.001117248 -0.007467351 -0.013251086 3 6 -0.002282809 -0.004689842 0.007226181 4 6 0.000820090 0.002790820 -0.007379692 5 6 0.000598166 0.009254690 -0.000899442 6 6 -0.000814664 -0.008121186 0.005991509 7 1 0.000811676 0.000132991 0.000735432 8 1 0.000556387 -0.000004216 -0.000073104 9 6 -0.000564410 -0.001128102 0.000973612 10 1 -0.000335823 -0.000855284 0.000094169 11 1 0.000314549 0.000403099 -0.000832010 12 6 0.001412297 0.000168268 -0.000575553 13 1 0.001577412 0.000208848 0.000352598 14 1 -0.000041317 0.000323946 0.000600256 15 1 -0.000530619 0.000311669 0.000189517 16 1 0.000077793 0.000183561 -0.000610296 17 6 -0.006823733 -0.013195190 0.018532172 18 6 0.000748631 -0.004160328 0.004334011 19 8 0.002639181 -0.002461894 -0.010326423 20 1 -0.000480969 -0.000555329 0.000456232 21 1 0.000230847 -0.000035058 -0.000165179 22 8 0.004562795 0.016206689 -0.015271426 23 8 -0.001341262 0.003438082 -0.002037667 ------------------------------------------------------------------- Cartesian Forces: Max 0.018532172 RMS 0.005471016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021863963 RMS 0.002373902 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 38 39 41 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 --- -0.05069 -0.00791 0.00219 0.00563 0.00638 Eigenvalues --- 0.00812 0.00937 0.01000 0.01100 0.01301 Eigenvalues --- 0.01589 0.01760 0.01821 0.02102 0.02322 Eigenvalues --- 0.02452 0.02599 0.02884 0.03242 0.03377 Eigenvalues --- 0.03538 0.03799 0.04873 0.05132 0.05648 Eigenvalues --- 0.06038 0.06335 0.06438 0.06700 0.07503 Eigenvalues --- 0.07555 0.08509 0.09920 0.10130 0.10285 Eigenvalues --- 0.11021 0.11198 0.12422 0.15388 0.19132 Eigenvalues --- 0.23031 0.25298 0.25913 0.27979 0.29051 Eigenvalues --- 0.29572 0.32094 0.32267 0.32370 0.32772 Eigenvalues --- 0.33182 0.33239 0.36273 0.36531 0.36673 Eigenvalues --- 0.37082 0.39890 0.44342 0.46939 0.54428 Eigenvalues --- 0.70678 0.90225 1.16826 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 -0.43408 -0.42369 -0.24444 -0.22462 -0.19260 D64 R12 D67 D83 D56 1 -0.16165 -0.15873 0.14350 0.13323 -0.13269 RFO step: Lambda0=1.067529619D-05 Lambda=-9.41447084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06272906 RMS(Int)= 0.00369112 Iteration 2 RMS(Cart)= 0.00356993 RMS(Int)= 0.00133190 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00133185 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60971 0.01246 0.00000 0.04561 0.04518 2.65489 R2 2.64368 -0.00327 0.00000 -0.00495 -0.00573 2.63795 R3 2.07879 0.00016 0.00000 -0.00151 -0.00151 2.07728 R4 4.14006 0.00013 0.00000 0.04192 0.03991 4.17997 R5 2.08538 -0.00036 0.00000 -0.00498 -0.00298 2.08240 R6 2.81567 -0.00008 0.00000 -0.00164 -0.00102 2.81466 R7 4.66735 -0.00012 0.00000 -0.00791 -0.00806 4.65929 R8 2.65438 -0.00853 0.00000 -0.02543 -0.02573 2.62864 R9 4.06041 0.00053 0.00000 0.00623 0.00435 4.06476 R10 2.08150 -0.00037 0.00000 0.00045 0.00217 2.08367 R11 2.81612 0.00124 0.00000 0.00324 0.00362 2.81974 R12 4.50896 -0.00037 0.00000 0.05879 0.05896 4.56792 R13 2.07676 -0.00043 0.00000 0.00084 0.00084 2.07759 R14 2.67877 -0.00555 0.00000 -0.03000 -0.03029 2.64848 R15 4.85935 0.00059 0.00000 0.06161 0.06168 4.92103 R16 2.80710 0.00211 0.00000 -0.00539 -0.00509 2.80201 R17 2.06218 -0.00053 0.00000 0.00217 0.00393 2.06612 R18 4.76788 0.00057 0.00000 -0.00502 -0.00505 4.76283 R19 2.81609 0.00358 0.00000 -0.00292 -0.00311 2.81298 R20 2.06526 0.00041 0.00000 -0.00078 0.00077 2.06603 R21 2.12271 -0.00045 0.00000 -0.00057 -0.00057 2.12214 R22 2.12868 0.00002 0.00000 -0.00014 -0.00014 2.12854 R23 2.87787 -0.00099 0.00000 0.00096 0.00224 2.88011 R24 2.12623 -0.00072 0.00000 -0.00201 -0.00201 2.12422 R25 2.12740 -0.00005 0.00000 -0.00024 -0.00024 2.12716 R26 2.64810 0.00439 0.00000 0.02945 0.02914 2.67724 R27 2.28772 0.02186 0.00000 0.05107 0.05107 2.33879 R28 2.66144 0.00107 0.00000 0.01341 0.01342 2.67486 R29 2.30841 -0.00240 0.00000 -0.00432 -0.00432 2.30409 A1 2.06480 -0.00177 0.00000 -0.00152 -0.00197 2.06283 A2 2.10761 0.00129 0.00000 -0.00122 -0.00098 2.10663 A3 2.09963 0.00041 0.00000 0.00221 0.00221 2.10184 A4 1.60651 -0.00166 0.00000 0.00650 0.00477 1.61128 A5 2.10221 0.00138 0.00000 -0.00197 -0.00279 2.09942 A6 2.11011 -0.00125 0.00000 -0.01077 -0.01006 2.10006 A7 1.40015 -0.00078 0.00000 0.05175 0.05170 1.45185 A8 1.72050 0.00139 0.00000 -0.00769 -0.00744 1.71306 A9 2.01725 -0.00013 0.00000 0.00783 0.00817 2.02543 A10 1.45011 0.00020 0.00000 -0.03055 -0.02938 1.42073 A11 2.17640 0.00127 0.00000 -0.01043 -0.01299 2.16341 A12 1.65476 0.00029 0.00000 -0.02860 -0.02965 1.62511 A13 2.10674 -0.00136 0.00000 -0.00489 -0.00599 2.10075 A14 2.06492 0.00171 0.00000 -0.00065 0.00051 2.06543 A15 1.52630 -0.00089 0.00000 -0.07069 -0.06993 1.45637 A16 1.75199 -0.00019 0.00000 0.04013 0.03968 1.79167 A17 2.03060 -0.00049 0.00000 0.00366 0.00388 2.03448 A18 1.35847 0.00048 0.00000 0.03076 0.03099 1.38946 A19 2.20880 0.00004 0.00000 0.04873 0.04538 2.25419 A20 2.05389 0.00154 0.00000 0.00446 0.00414 2.05803 A21 2.10303 -0.00029 0.00000 -0.00226 -0.00234 2.10069 A22 2.11391 -0.00123 0.00000 -0.00298 -0.00278 2.11113 A23 1.85163 0.00030 0.00000 0.00805 0.00522 1.85685 A24 1.70261 -0.00024 0.00000 0.02386 0.02498 1.72759 A25 2.28792 0.00018 0.00000 0.00753 0.00138 2.28930 A26 1.86285 0.00153 0.00000 0.01624 0.01582 1.87867 A27 2.20244 -0.00017 0.00000 0.00595 0.00789 2.21033 A28 1.50090 -0.00052 0.00000 0.05957 0.06061 1.56151 A29 1.36596 -0.00012 0.00000 -0.06254 -0.06094 1.30502 A30 2.11465 -0.00147 0.00000 -0.02435 -0.02557 2.08908 A31 1.88732 0.00051 0.00000 0.01086 0.00709 1.89441 A32 1.76683 0.00110 0.00000 -0.07089 -0.06904 1.69778 A33 2.33325 0.00042 0.00000 0.01823 0.01106 2.34431 A34 1.86670 -0.00093 0.00000 -0.00564 -0.00589 1.86081 A35 2.19829 -0.00004 0.00000 0.00657 0.00810 2.20639 A36 1.62485 0.00076 0.00000 -0.09839 -0.09660 1.52825 A37 1.24570 -0.00001 0.00000 0.05819 0.05883 1.30453 A38 2.09266 0.00053 0.00000 0.01215 0.01067 2.10333 A39 1.92926 0.00047 0.00000 0.00083 0.00142 1.93068 A40 1.86528 -0.00081 0.00000 -0.00461 -0.00440 1.86088 A41 1.96993 0.00133 0.00000 0.01131 0.00993 1.97986 A42 1.86367 0.00011 0.00000 0.00061 0.00039 1.86406 A43 1.93023 -0.00155 0.00000 -0.01395 -0.01432 1.91591 A44 1.90104 0.00041 0.00000 0.00577 0.00701 1.90805 A45 1.98157 -0.00183 0.00000 -0.00590 -0.00624 1.97533 A46 1.91977 0.00079 0.00000 0.00929 0.00929 1.92906 A47 1.88097 0.00088 0.00000 0.00364 0.00381 1.88478 A48 1.92116 0.00016 0.00000 -0.01027 -0.01088 1.91028 A49 1.90684 0.00057 0.00000 0.00895 0.00984 1.91668 A50 1.84830 -0.00047 0.00000 -0.00533 -0.00539 1.84290 A51 1.89867 0.00187 0.00000 0.01329 0.01237 1.91104 A52 2.31472 0.00610 0.00000 0.07998 0.08021 2.39493 A53 2.06977 -0.00797 0.00000 -0.09309 -0.09275 1.97703 A54 1.90174 0.00188 0.00000 0.00402 0.00348 1.90521 A55 2.34024 0.00246 0.00000 0.03353 0.03317 2.37341 A56 2.04050 -0.00430 0.00000 -0.03569 -0.03599 2.00451 A57 1.89379 -0.00434 0.00000 -0.02550 -0.02620 1.86759 D1 -1.19172 0.00019 0.00000 0.00604 0.00726 -1.18446 D2 -2.92706 0.00056 0.00000 -0.01504 -0.01322 -2.94028 D3 0.57565 0.00061 0.00000 -0.00066 -0.00011 0.57555 D4 -1.60173 -0.00016 0.00000 -0.01761 -0.01442 -1.61615 D5 1.79045 -0.00028 0.00000 0.00248 0.00230 1.79274 D6 0.05510 0.00009 0.00000 -0.01861 -0.01818 0.03692 D7 -2.72536 0.00014 0.00000 -0.00423 -0.00507 -2.73043 D8 1.38044 -0.00062 0.00000 -0.02118 -0.01938 1.36106 D9 -0.01643 -0.00027 0.00000 0.01500 0.01484 -0.00159 D10 2.95880 -0.00024 0.00000 0.00951 0.00815 2.96695 D11 -2.99935 0.00011 0.00000 0.01887 0.02008 -2.97926 D12 -0.02412 0.00013 0.00000 0.01338 0.01339 -0.01073 D13 1.14535 -0.00183 0.00000 -0.11810 -0.11739 1.02796 D14 3.06363 -0.00021 0.00000 -0.09029 -0.08985 2.97378 D15 -0.97825 -0.00041 0.00000 -0.10737 -0.10707 -1.08532 D16 0.94002 0.00121 0.00000 -0.07956 -0.07953 0.86050 D17 -0.45485 0.00022 0.00000 -0.01442 -0.01466 -0.46951 D18 -2.61627 0.00073 0.00000 -0.00377 -0.00293 -2.61920 D19 1.65964 0.00039 0.00000 -0.00432 -0.00355 1.65609 D20 1.24869 -0.00117 0.00000 -0.01400 -0.01589 1.23281 D21 -0.91272 -0.00066 0.00000 -0.00335 -0.00416 -0.91688 D22 -2.92000 -0.00100 0.00000 -0.00390 -0.00478 -2.92478 D23 3.03121 -0.00005 0.00000 0.00101 -0.00012 3.03110 D24 0.86980 0.00046 0.00000 0.01165 0.01161 0.88141 D25 -1.13748 0.00012 0.00000 0.01111 0.01099 -1.12649 D26 1.29051 -0.00098 0.00000 0.04267 0.04093 1.33144 D27 -0.87091 -0.00046 0.00000 0.05331 0.05265 -0.81825 D28 -2.87819 -0.00080 0.00000 0.05277 0.05204 -2.82615 D29 1.18995 0.00024 0.00000 0.01991 0.01829 1.20823 D30 -1.78419 0.00012 0.00000 0.02535 0.02497 -1.75922 D31 2.94385 0.00035 0.00000 -0.00604 -0.00757 2.93628 D32 -0.03029 0.00023 0.00000 -0.00060 -0.00089 -0.03118 D33 -0.63431 -0.00009 0.00000 -0.00989 -0.01060 -0.64491 D34 2.67474 -0.00022 0.00000 -0.00445 -0.00392 2.67082 D35 1.64830 0.00006 0.00000 0.00105 -0.00139 1.64690 D36 -1.32584 -0.00007 0.00000 0.00649 0.00529 -1.32055 D37 -0.91971 -0.00238 0.00000 -0.12695 -0.12714 -1.04685 D38 -2.87800 -0.00201 0.00000 -0.09366 -0.09389 -2.97189 D39 1.17385 -0.00057 0.00000 -0.12692 -0.12693 1.04692 D40 -0.78444 -0.00020 0.00000 -0.09362 -0.09368 -0.87812 D41 2.87497 0.00053 0.00000 -0.01303 -0.01375 2.86123 D42 -1.38650 0.00046 0.00000 -0.01448 -0.01502 -1.40151 D43 0.70292 0.00121 0.00000 -0.00372 -0.00335 0.69957 D44 1.10737 -0.00021 0.00000 -0.00280 -0.00233 1.10505 D45 3.12909 -0.00028 0.00000 -0.00424 -0.00360 3.12550 D46 -1.06467 0.00048 0.00000 0.00652 0.00807 -1.05661 D47 -0.68433 -0.00014 0.00000 -0.01878 -0.01908 -0.70342 D48 1.33738 -0.00022 0.00000 -0.02022 -0.02035 1.31703 D49 -2.85638 0.00054 0.00000 -0.00947 -0.00869 -2.86508 D50 0.96096 0.00015 0.00000 0.05285 0.05411 1.01507 D51 2.98267 0.00008 0.00000 0.05141 0.05284 3.03552 D52 -1.21109 0.00083 0.00000 0.06217 0.06450 -1.14659 D53 -0.12383 -0.00050 0.00000 0.12785 0.12773 0.00390 D54 -0.18252 0.00014 0.00000 0.19585 0.19684 0.01432 D55 1.76650 0.00055 0.00000 0.04943 0.05004 1.81654 D56 -1.90097 -0.00016 0.00000 0.07760 0.07799 -1.82298 D57 -0.18928 -0.00012 0.00000 0.19451 0.19400 0.00472 D58 -0.24798 0.00052 0.00000 0.26250 0.26311 0.01513 D59 1.70104 0.00093 0.00000 0.11608 0.11631 1.81735 D60 -1.96642 0.00022 0.00000 0.14425 0.14426 -1.82217 D61 -1.92625 -0.00091 0.00000 0.09245 0.09185 -1.83440 D62 -1.98495 -0.00026 0.00000 0.16044 0.16097 -1.82398 D63 -0.03593 0.00015 0.00000 0.01403 0.01417 -0.02176 D64 2.57979 -0.00057 0.00000 0.04219 0.04211 2.62190 D65 1.68997 -0.00033 0.00000 0.10355 0.10282 1.79279 D66 1.63128 0.00031 0.00000 0.17154 0.17193 1.80320 D67 -2.70289 0.00072 0.00000 0.02513 0.02513 -2.67776 D68 -0.08717 0.00001 0.00000 0.05330 0.05308 -0.03409 D69 -1.89273 -0.00054 0.00000 0.00885 0.01085 -1.88188 D70 1.20569 0.00024 0.00000 0.06419 0.06548 1.27118 D71 0.01629 0.00007 0.00000 0.03020 0.03024 0.04653 D72 3.11471 0.00085 0.00000 0.08555 0.08487 -3.08360 D73 -2.28457 -0.00022 0.00000 -0.00092 0.00183 -2.28274 D74 0.81386 0.00056 0.00000 0.05443 0.05646 0.87032 D75 2.71226 -0.00010 0.00000 0.02899 0.03014 2.74240 D76 -0.47251 0.00068 0.00000 0.08433 0.08477 -0.38773 D77 2.01836 0.00046 0.00000 -0.07344 -0.07543 1.94292 D78 -1.11602 -0.00002 0.00000 -0.10430 -0.10600 -1.22202 D79 0.04443 -0.00023 0.00000 -0.05395 -0.05416 -0.00973 D80 -3.08994 -0.00071 0.00000 -0.08481 -0.08473 3.10851 D81 2.44775 0.00024 0.00000 -0.08620 -0.08711 2.36063 D82 -0.68663 -0.00024 0.00000 -0.11706 -0.11768 -0.80432 D83 -2.60930 0.00060 0.00000 -0.07852 -0.07960 -2.68890 D84 0.53951 0.00012 0.00000 -0.10939 -0.11017 0.42934 D85 -0.16523 0.00094 0.00000 0.02171 0.02186 -0.14337 D86 1.99543 0.00076 0.00000 0.02170 0.02123 2.01665 D87 -2.26515 0.00062 0.00000 0.01461 0.01417 -2.25098 D88 -2.33675 0.00052 0.00000 0.02293 0.02369 -2.31306 D89 -0.17609 0.00034 0.00000 0.02293 0.02306 -0.15303 D90 1.84652 0.00020 0.00000 0.01584 0.01600 1.86252 D91 1.90346 0.00103 0.00000 0.02679 0.02733 1.93079 D92 -2.21907 0.00085 0.00000 0.02679 0.02670 -2.19237 D93 -0.19646 0.00071 0.00000 0.01970 0.01964 -0.17682 D94 -0.03428 0.00034 0.00000 0.07342 0.07265 0.03837 D95 3.10127 0.00080 0.00000 0.10004 0.09596 -3.08596 D96 0.01176 -0.00023 0.00000 -0.06477 -0.06352 -0.05176 D97 -3.09506 -0.00102 0.00000 -0.11110 -0.10707 3.08106 Item Value Threshold Converged? Maximum Force 0.021864 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.268228 0.001800 NO RMS Displacement 0.064466 0.001200 NO Predicted change in Energy=-6.170102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837436 -0.663314 1.300880 2 6 0 1.184876 -1.328896 0.113427 3 6 0 1.162450 1.381932 0.112118 4 6 0 0.826218 0.732573 1.295424 5 6 0 -0.657674 -0.655987 -0.908778 6 6 0 -0.633903 0.745123 -0.885030 7 1 0 0.983095 2.464062 -0.000219 8 1 0 1.024383 -2.414890 0.017642 9 6 0 2.235982 0.791449 -0.739555 10 1 0 2.206680 1.229580 -1.773133 11 1 0 3.217391 1.101723 -0.282076 12 6 0 2.176504 -0.729232 -0.822280 13 1 0 1.956845 -1.038230 -1.880509 14 1 0 3.186910 -1.164213 -0.583644 15 1 0 0.434894 -1.219910 2.159081 16 1 0 0.405235 1.288227 2.145564 17 6 0 -0.256017 1.187729 -2.255114 18 6 0 -0.327875 -1.087657 -2.288439 19 8 0 -0.045920 0.053281 -3.077321 20 1 0 -1.229455 1.393470 -0.236753 21 1 0 -1.251554 -1.309555 -0.264146 22 8 0 -0.101037 2.260346 -2.852787 23 8 0 -0.255388 -2.150871 -2.880846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404906 0.000000 3 C 2.387849 2.710922 0.000000 4 C 1.395943 2.403208 1.391019 0.000000 5 C 2.667958 2.211945 2.916881 2.998090 0.000000 6 C 2.987764 2.933671 2.150979 2.624212 1.401513 7 H 3.390363 3.800022 1.102630 2.168261 3.640373 8 H 2.179373 1.101960 3.800507 3.402723 2.604095 9 C 2.869781 2.515605 1.492142 2.476296 3.239900 10 H 3.861014 3.339010 2.160509 3.401284 3.536524 11 H 3.359358 3.193031 2.111087 2.888336 4.300980 12 C 2.511027 1.489453 2.521591 2.905997 2.836444 13 H 3.393357 2.157824 3.234008 3.807967 2.815330 14 H 3.053253 2.126304 3.326467 3.563925 3.891636 15 H 1.099249 2.181525 3.389540 2.170537 3.305068 16 H 2.169977 3.403932 2.171879 1.099416 3.773426 17 C 4.155369 3.744270 2.766504 3.739615 2.318025 18 C 3.797529 2.848784 3.752680 4.182014 1.482758 19 O 4.523547 3.688651 3.660327 4.510318 2.362178 20 H 3.296471 3.655530 2.417241 2.647667 2.231328 21 H 2.689018 2.465589 3.634982 3.304495 1.093341 22 O 5.165411 4.830596 3.340459 4.516807 3.548805 23 O 4.570988 3.422817 4.842395 5.188965 2.507103 6 7 8 9 10 6 C 0.000000 7 H 2.520382 0.000000 8 H 3.681088 4.879160 0.000000 9 C 2.873942 2.216749 3.510261 0.000000 10 H 3.015350 2.482807 4.229286 1.122987 0.000000 11 H 3.914483 2.632012 4.155199 1.126375 1.805861 12 C 3.174279 3.506728 2.207781 1.524091 2.177608 13 H 3.298985 4.092643 2.523421 2.174263 2.284055 14 H 4.281939 4.285040 2.569486 2.180181 2.847100 15 H 3.777604 4.305201 2.522149 3.961259 4.959993 16 H 3.249502 2.514139 4.315608 3.452873 4.313331 17 C 1.488566 2.872103 4.447888 2.943469 2.509767 18 C 2.328582 4.423720 2.984654 3.536021 3.472621 19 O 2.372870 4.042190 4.100758 3.349197 2.856360 20 H 1.093297 2.469310 4.432619 3.553096 3.767539 21 H 2.233538 4.393576 2.545793 4.099164 4.547926 22 O 2.540062 3.058429 5.600336 3.476358 2.748398 23 O 3.537420 5.579378 3.179427 4.410136 4.326228 11 12 13 14 15 11 H 0.000000 12 C 2.174319 0.000000 13 H 2.953534 1.124090 0.000000 14 H 2.286119 1.125644 1.791868 0.000000 15 H 4.369384 3.487475 4.320605 3.885773 0.000000 16 H 3.719736 4.001954 4.901954 4.604428 2.508349 17 C 3.995602 3.412464 3.161009 4.492125 5.075352 18 C 4.624693 2.924039 2.321378 3.907160 4.514393 19 O 4.422875 3.261397 2.575815 4.260505 5.410371 20 H 4.456636 4.055769 4.332159 5.115306 3.916611 21 H 5.077997 3.521345 3.602787 4.452321 2.953671 22 O 4.354644 4.271736 4.007593 5.261864 6.125212 23 O 5.421546 3.488961 2.670696 4.254414 5.171465 16 17 18 19 20 16 H 0.000000 17 C 4.451215 0.000000 18 C 5.083567 2.276764 0.000000 19 O 5.385830 1.416735 1.415476 0.000000 20 H 2.891145 2.250265 3.343389 3.356440 0.000000 21 H 3.911537 3.345367 2.236109 3.350348 2.703255 22 O 5.117112 1.237634 3.402803 2.219141 2.977991 23 O 6.126060 3.396732 1.219272 2.222783 4.527956 21 22 23 21 H 0.000000 22 O 4.557296 0.000000 23 O 2.923573 4.414005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305394 0.757999 -0.629264 2 6 0 1.348122 1.386458 0.184634 3 6 0 1.379690 -1.322596 0.089082 4 6 0 2.317406 -0.637101 -0.676242 5 6 0 -0.318758 0.723582 -1.109509 6 6 0 -0.265853 -0.676675 -1.136350 7 1 0 1.221362 -2.403558 -0.060065 8 1 0 1.179108 2.472574 0.106523 9 6 0 1.023171 -0.774715 1.430428 10 1 0 0.072113 -1.238237 1.806907 11 1 0 1.841706 -1.092197 2.136067 12 6 0 0.900069 0.744248 1.451632 13 1 0 -0.161692 1.030528 1.684627 14 1 0 1.518481 1.165540 2.292557 15 1 0 2.920284 1.343824 -1.327166 16 1 0 2.934643 -1.162811 -1.418781 17 6 0 -1.360944 -1.161056 -0.252055 18 6 0 -1.455450 1.113719 -0.241006 19 8 0 -2.046423 -0.052066 0.302381 20 1 0 0.097785 -1.296772 -1.960089 21 1 0 0.022144 1.404615 -1.893967 22 8 0 -1.829067 -2.251260 0.100159 23 8 0 -1.984887 2.159989 0.093120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216274 0.8788978 0.6775577 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 470.5096548752 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=899367. SCF Done: E(RAM1) = -0.481257838453E-01 A.U. after 16 cycles Convg = 0.2519D-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 6 0.004288938 -0.009258736 -0.011935123 2 6 -0.003552925 0.006602800 0.011134806 3 6 0.004691151 0.003137014 -0.000524483 4 6 -0.002740727 -0.001442451 0.002989674 5 6 -0.001891061 -0.008683415 0.003417368 6 6 0.001075100 0.007973592 -0.005932251 7 1 0.001347686 0.000051875 -0.000484881 8 1 -0.000394699 0.000651278 -0.000027360 9 6 -0.001414130 -0.000570722 -0.000772121 10 1 -0.000748962 0.000197715 -0.000113045 11 1 0.000166806 -0.000188075 -0.000734457 12 6 -0.001004846 0.001685823 0.001314716 13 1 0.000636912 -0.001022993 -0.000084544 14 1 -0.000068447 0.001036118 0.001271025 15 1 0.000047354 -0.000271644 -0.000525155 16 1 -0.000384134 0.000035357 0.000139463 17 6 0.005630068 0.024394579 -0.028645913 18 6 0.002432020 0.004259149 -0.007473737 19 8 -0.004334643 0.001885312 0.012186757 20 1 0.000228479 -0.000199321 0.000059124 21 1 0.001141695 0.000895698 0.001018285 22 8 -0.004869744 -0.026129874 0.022602360 23 8 -0.000281891 -0.005039079 0.001119493 ------------------------------------------------------------------- Cartesian Forces: Max 0.028645913 RMS 0.007253684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034170734 RMS 0.003080722 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 42 43 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 --- -0.05180 -0.00193 0.00264 0.00361 0.00641 Eigenvalues --- 0.00809 0.00934 0.01002 0.01098 0.01276 Eigenvalues --- 0.01591 0.01756 0.01817 0.02108 0.02311 Eigenvalues --- 0.02458 0.02585 0.02894 0.03244 0.03377 Eigenvalues --- 0.03543 0.03801 0.04928 0.05137 0.05628 Eigenvalues --- 0.06032 0.06331 0.06439 0.06701 0.07514 Eigenvalues --- 0.07574 0.08548 0.09912 0.10112 0.10283 Eigenvalues --- 0.11040 0.11253 0.12989 0.15397 0.19657 Eigenvalues --- 0.23027 0.25372 0.25942 0.27992 0.29112 Eigenvalues --- 0.29614 0.32229 0.32266 0.32378 0.32749 Eigenvalues --- 0.33213 0.33293 0.36275 0.36552 0.36747 Eigenvalues --- 0.37101 0.40060 0.44815 0.47245 0.54445 Eigenvalues --- 0.70817 0.92773 1.16841 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.43036 -0.42545 -0.23156 -0.22879 -0.18928 R12 D64 D67 D83 D76 1 -0.16720 -0.16429 0.14640 0.14103 -0.13554 RFO step: Lambda0=1.458821773D-04 Lambda=-4.72871925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07031753 RMS(Int)= 0.00282464 Iteration 2 RMS(Cart)= 0.00332416 RMS(Int)= 0.00060929 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00060927 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65489 -0.01330 0.00000 -0.03123 -0.03117 2.62372 R2 2.63795 0.00285 0.00000 -0.00013 -0.00011 2.63784 R3 2.07728 -0.00029 0.00000 0.00078 0.00078 2.07806 R4 4.17997 0.00027 0.00000 0.00438 0.00387 4.18384 R5 2.08240 -0.00005 0.00000 -0.00061 0.00017 2.08257 R6 2.81466 -0.00037 0.00000 -0.00244 -0.00249 2.81217 R7 4.65929 -0.00064 0.00000 -0.10466 -0.10499 4.55429 R8 2.62864 0.00394 0.00000 0.01469 0.01466 2.64330 R9 4.06476 0.00089 0.00000 -0.09812 -0.09862 3.96614 R10 2.08367 -0.00005 0.00000 -0.00323 -0.00242 2.08125 R11 2.81974 -0.00182 0.00000 -0.00229 -0.00181 2.81793 R12 4.56792 0.00056 0.00000 0.02911 0.02871 4.59663 R13 2.07759 0.00027 0.00000 -0.00032 -0.00032 2.07728 R14 2.64848 0.00541 0.00000 0.02553 0.02502 2.67349 R15 4.92103 -0.00062 0.00000 -0.03021 -0.03026 4.89077 R16 2.80201 0.00126 0.00000 0.00518 0.00542 2.80743 R17 2.06612 -0.00035 0.00000 -0.00456 -0.00390 2.06222 R18 4.76283 0.00043 0.00000 -0.09750 -0.09752 4.66531 R19 2.81298 -0.00226 0.00000 0.01175 0.01156 2.82454 R20 2.06603 -0.00078 0.00000 0.00401 0.00487 2.07090 R21 2.12214 0.00020 0.00000 0.00096 0.00096 2.12310 R22 2.12854 -0.00020 0.00000 -0.00018 -0.00018 2.12836 R23 2.88011 -0.00118 0.00000 -0.00541 -0.00485 2.87527 R24 2.12422 0.00024 0.00000 -0.00041 -0.00041 2.12381 R25 2.12716 -0.00019 0.00000 0.00159 0.00159 2.12875 R26 2.67724 -0.00468 0.00000 -0.02441 -0.02462 2.65262 R27 2.33879 -0.03417 0.00000 -0.05074 -0.05074 2.28805 R28 2.67486 -0.00148 0.00000 -0.01156 -0.01149 2.66337 R29 2.30409 0.00383 0.00000 0.00366 0.00366 2.30776 A1 2.06283 0.00199 0.00000 0.00165 0.00123 2.06406 A2 2.10663 -0.00153 0.00000 -0.00055 -0.00036 2.10627 A3 2.10184 -0.00038 0.00000 -0.00191 -0.00171 2.10012 A4 1.61128 0.00078 0.00000 0.00564 0.00561 1.61689 A5 2.09942 -0.00058 0.00000 0.00839 0.00869 2.10810 A6 2.10006 0.00058 0.00000 -0.01211 -0.01283 2.08723 A7 1.45185 -0.00001 0.00000 0.01785 0.01840 1.47025 A8 1.71306 -0.00008 0.00000 0.01020 0.00989 1.72296 A9 2.02543 -0.00009 0.00000 0.00483 0.00539 2.03082 A10 1.42073 -0.00001 0.00000 -0.03517 -0.03491 1.38582 A11 2.16341 0.00000 0.00000 0.01710 0.01619 2.17960 A12 1.62511 -0.00099 0.00000 0.00005 -0.00035 1.62475 A13 2.10075 0.00219 0.00000 0.00916 0.00879 2.10954 A14 2.06543 -0.00127 0.00000 0.00621 0.00575 2.07119 A15 1.45637 -0.00022 0.00000 -0.02406 -0.02335 1.43302 A16 1.79167 0.00067 0.00000 0.01160 0.01174 1.80342 A17 2.03448 -0.00063 0.00000 -0.01804 -0.01708 2.01741 A18 1.38946 0.00021 0.00000 0.02189 0.02211 1.41157 A19 2.25419 0.00043 0.00000 0.01360 0.01228 2.26647 A20 2.05803 -0.00135 0.00000 -0.00246 -0.00303 2.05500 A21 2.10069 0.00068 0.00000 0.00280 0.00298 2.10367 A22 2.11113 0.00074 0.00000 -0.00288 -0.00264 2.10848 A23 1.85685 -0.00065 0.00000 0.00878 0.00720 1.86405 A24 1.72759 0.00135 0.00000 0.01965 0.02029 1.74788 A25 2.28930 -0.00057 0.00000 0.01268 0.01043 2.29973 A26 1.87867 -0.00162 0.00000 -0.00899 -0.00947 1.86921 A27 2.21033 0.00021 0.00000 -0.00374 -0.00354 2.20679 A28 1.56151 0.00131 0.00000 0.03757 0.03821 1.59972 A29 1.30502 0.00000 0.00000 -0.06702 -0.06664 1.23838 A30 2.08908 0.00143 0.00000 0.03140 0.03115 2.12023 A31 1.89441 -0.00085 0.00000 -0.01140 -0.01281 1.88159 A32 1.69778 0.00042 0.00000 -0.00923 -0.00864 1.68914 A33 2.34431 -0.00090 0.00000 -0.00275 -0.00525 2.33905 A34 1.86081 0.00115 0.00000 0.00190 0.00142 1.86223 A35 2.20639 -0.00030 0.00000 -0.01816 -0.01766 2.18873 A36 1.52825 -0.00013 0.00000 -0.03898 -0.03843 1.48982 A37 1.30453 0.00032 0.00000 0.07700 0.07745 1.38198 A38 2.10333 -0.00070 0.00000 -0.00814 -0.00933 2.09400 A39 1.93068 -0.00025 0.00000 -0.00258 -0.00194 1.92874 A40 1.86088 0.00073 0.00000 0.00577 0.00633 1.86721 A41 1.97986 -0.00078 0.00000 0.00252 0.00048 1.98034 A42 1.86406 -0.00013 0.00000 -0.00536 -0.00568 1.85838 A43 1.91591 0.00109 0.00000 0.00762 0.00800 1.92391 A44 1.90805 -0.00066 0.00000 -0.00876 -0.00788 1.90016 A45 1.97533 0.00152 0.00000 0.00508 0.00246 1.97779 A46 1.92906 -0.00060 0.00000 -0.00724 -0.00656 1.92250 A47 1.88478 -0.00050 0.00000 -0.00749 -0.00686 1.87792 A48 1.91028 -0.00004 0.00000 0.01894 0.01955 1.92982 A49 1.91668 -0.00088 0.00000 -0.02063 -0.01960 1.89708 A50 1.84290 0.00040 0.00000 0.01105 0.01072 1.85362 A51 1.91104 -0.00215 0.00000 -0.01264 -0.01335 1.89769 A52 2.39493 -0.00707 0.00000 -0.06331 -0.06299 2.33194 A53 1.97703 0.00923 0.00000 0.07576 0.07607 2.05310 A54 1.90521 -0.00290 0.00000 -0.00637 -0.00647 1.89875 A55 2.37341 -0.00252 0.00000 -0.02291 -0.02294 2.35047 A56 2.00451 0.00542 0.00000 0.02912 0.02910 2.03361 A57 1.86759 0.00555 0.00000 0.02447 0.02386 1.89144 D1 -1.18446 -0.00089 0.00000 0.01879 0.01895 -1.16551 D2 -2.94028 -0.00072 0.00000 0.03670 0.03677 -2.90352 D3 0.57555 -0.00043 0.00000 0.03226 0.03179 0.60734 D4 -1.61615 -0.00058 0.00000 0.00389 0.00454 -1.61160 D5 1.79274 -0.00041 0.00000 0.01304 0.01309 1.80584 D6 0.03692 -0.00023 0.00000 0.03096 0.03091 0.06783 D7 -2.73043 0.00006 0.00000 0.02652 0.02593 -2.70450 D8 1.36106 -0.00009 0.00000 -0.00185 -0.00132 1.35975 D9 -0.00159 -0.00014 0.00000 0.01871 0.01865 0.01706 D10 2.96695 0.00033 0.00000 0.00203 0.00186 2.96881 D11 -2.97926 -0.00051 0.00000 0.02431 0.02436 -2.95491 D12 -0.01073 -0.00004 0.00000 0.00763 0.00756 -0.00316 D13 1.02796 0.00167 0.00000 -0.06185 -0.06110 0.96686 D14 2.97378 0.00025 0.00000 -0.06162 -0.06139 2.91239 D15 -1.08532 0.00094 0.00000 -0.05195 -0.05050 -1.13582 D16 0.86050 -0.00048 0.00000 -0.05172 -0.05078 0.80971 D17 -0.46951 -0.00043 0.00000 -0.10671 -0.10678 -0.57630 D18 -2.61920 -0.00103 0.00000 -0.12972 -0.12923 -2.74843 D19 1.65609 -0.00091 0.00000 -0.13481 -0.13467 1.52142 D20 1.23281 0.00057 0.00000 -0.09653 -0.09716 1.13564 D21 -0.91688 -0.00002 0.00000 -0.11953 -0.11960 -1.03649 D22 -2.92478 0.00010 0.00000 -0.12463 -0.12504 -3.04982 D23 3.03110 -0.00004 0.00000 -0.11190 -0.11246 2.91864 D24 0.88141 -0.00064 0.00000 -0.13491 -0.13490 0.74651 D25 -1.12649 -0.00052 0.00000 -0.14001 -0.14034 -1.26682 D26 1.33144 0.00003 0.00000 -0.07835 -0.07893 1.25250 D27 -0.81825 -0.00057 0.00000 -0.10136 -0.10137 -0.91963 D28 -2.82615 -0.00045 0.00000 -0.10645 -0.10681 -2.93296 D29 1.20823 0.00080 0.00000 0.01805 0.01831 1.22655 D30 -1.75922 0.00033 0.00000 0.03425 0.03457 -1.72465 D31 2.93628 0.00030 0.00000 0.01452 0.01432 2.95060 D32 -0.03118 -0.00016 0.00000 0.03072 0.03058 -0.00060 D33 -0.64491 0.00087 0.00000 0.00329 0.00366 -0.64125 D34 2.67082 0.00040 0.00000 0.01949 0.01991 2.69073 D35 1.64690 0.00083 0.00000 0.00650 0.00563 1.65253 D36 -1.32055 0.00036 0.00000 0.02269 0.02189 -1.29866 D37 -1.04685 0.00191 0.00000 -0.06296 -0.06294 -1.10979 D38 -2.97189 0.00071 0.00000 -0.05832 -0.05784 -3.02974 D39 1.04692 0.00043 0.00000 -0.05424 -0.05472 0.99220 D40 -0.87812 -0.00077 0.00000 -0.04960 -0.04962 -0.92775 D41 2.86123 -0.00124 0.00000 -0.07161 -0.07196 2.78926 D42 -1.40151 -0.00111 0.00000 -0.07605 -0.07615 -1.47766 D43 0.69957 -0.00191 0.00000 -0.08153 -0.08139 0.61818 D44 1.10505 -0.00005 0.00000 -0.08057 -0.08051 1.02454 D45 3.12550 0.00008 0.00000 -0.08501 -0.08470 3.04080 D46 -1.05661 -0.00072 0.00000 -0.09049 -0.08993 -1.14654 D47 -0.70342 0.00001 0.00000 -0.07588 -0.07595 -0.77937 D48 1.31703 0.00014 0.00000 -0.08032 -0.08014 1.23689 D49 -2.86508 -0.00065 0.00000 -0.08581 -0.08538 -2.95045 D50 1.01507 0.00002 0.00000 -0.05217 -0.05199 0.96308 D51 3.03552 0.00015 0.00000 -0.05661 -0.05618 2.97934 D52 -1.14659 -0.00065 0.00000 -0.06210 -0.06142 -1.20800 D53 0.00390 0.00019 0.00000 0.07807 0.07802 0.08192 D54 0.01432 0.00026 0.00000 0.12184 0.12209 0.13641 D55 1.81654 0.00081 0.00000 0.06404 0.06396 1.88050 D56 -1.82298 0.00098 0.00000 0.01298 0.01323 -1.80975 D57 0.00472 -0.00046 0.00000 0.10858 0.10849 0.11321 D58 0.01513 -0.00039 0.00000 0.15235 0.15256 0.16770 D59 1.81735 0.00016 0.00000 0.09455 0.09444 1.91179 D60 -1.82217 0.00033 0.00000 0.04349 0.04370 -1.77846 D61 -1.83440 -0.00042 0.00000 0.05598 0.05609 -1.77830 D62 -1.82398 -0.00035 0.00000 0.09975 0.10017 -1.72382 D63 -0.02176 0.00020 0.00000 0.04195 0.04204 0.02028 D64 2.62190 0.00037 0.00000 -0.00911 -0.00869 2.61321 D65 1.79279 -0.00078 0.00000 0.00709 0.00697 1.79976 D66 1.80320 -0.00071 0.00000 0.05086 0.05105 1.85425 D67 -2.67776 -0.00016 0.00000 -0.00695 -0.00708 -2.68484 D68 -0.03409 0.00002 0.00000 -0.05801 -0.05781 -0.09191 D69 -1.88188 0.00002 0.00000 -0.01971 -0.01887 -1.90075 D70 1.27118 0.00025 0.00000 0.00007 0.00062 1.27180 D71 0.04653 -0.00062 0.00000 -0.00491 -0.00577 0.04076 D72 -3.08360 -0.00039 0.00000 0.01487 0.01372 -3.06988 D73 -2.28274 -0.00009 0.00000 -0.03225 -0.03122 -2.31396 D74 0.87032 0.00014 0.00000 -0.01246 -0.01173 0.85859 D75 2.74240 -0.00061 0.00000 0.02947 0.02976 2.77216 D76 -0.38773 -0.00038 0.00000 0.04925 0.04926 -0.33848 D77 1.94292 -0.00029 0.00000 -0.08151 -0.08208 1.86084 D78 -1.22202 0.00020 0.00000 -0.09228 -0.09270 -1.31472 D79 -0.00973 0.00018 0.00000 -0.06630 -0.06549 -0.07522 D80 3.10851 0.00067 0.00000 -0.07707 -0.07610 3.03241 D81 2.36063 -0.00056 0.00000 -0.08376 -0.08472 2.27591 D82 -0.80432 -0.00007 0.00000 -0.09454 -0.09533 -0.89965 D83 -2.68890 -0.00008 0.00000 -0.01519 -0.01496 -2.70386 D84 0.42934 0.00041 0.00000 -0.02596 -0.02557 0.40376 D85 -0.14337 -0.00001 0.00000 0.11958 0.11959 -0.02378 D86 2.01665 0.00026 0.00000 0.12801 0.12772 2.14438 D87 -2.25098 0.00023 0.00000 0.14044 0.14042 -2.11056 D88 -2.31306 0.00005 0.00000 0.11526 0.11559 -2.19747 D89 -0.15303 0.00032 0.00000 0.12369 0.12372 -0.02932 D90 1.86252 0.00029 0.00000 0.13612 0.13641 1.99893 D91 1.93079 -0.00004 0.00000 0.12244 0.12247 2.05326 D92 -2.19237 0.00023 0.00000 0.13088 0.13060 -2.06177 D93 -0.17682 0.00019 0.00000 0.14331 0.14329 -0.03353 D94 0.03837 -0.00037 0.00000 0.06350 0.06289 0.10126 D95 -3.08596 -0.00054 0.00000 0.07321 0.07338 -3.01257 D96 -0.05176 0.00050 0.00000 -0.03746 -0.03692 -0.08868 D97 3.08106 0.00028 0.00000 -0.05293 -0.05274 3.02831 Item Value Threshold Converged? Maximum Force 0.034171 0.000450 NO RMS Force 0.003081 0.000300 NO Maximum Displacement 0.335060 0.001800 NO RMS Displacement 0.069879 0.001200 NO Predicted change in Energy=-3.731840D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830169 -0.665340 1.299898 2 6 0 1.173651 -1.347811 0.140612 3 6 0 1.159104 1.355596 0.062753 4 6 0 0.830962 0.730230 1.270152 5 6 0 -0.635059 -0.649652 -0.928460 6 6 0 -0.629899 0.763494 -0.861261 7 1 0 1.004675 2.437523 -0.073453 8 1 0 0.975968 -2.427501 0.042116 9 6 0 2.210361 0.741621 -0.798367 10 1 0 2.117249 1.109393 -1.855870 11 1 0 3.204136 1.110817 -0.418087 12 6 0 2.206152 -0.779596 -0.768028 13 1 0 2.080369 -1.194891 -1.804751 14 1 0 3.211593 -1.136301 -0.406338 15 1 0 0.413032 -1.202083 2.164283 16 1 0 0.412795 1.306874 2.107387 17 6 0 -0.292843 1.257354 -2.231143 18 6 0 -0.275980 -1.022011 -2.321119 19 8 0 -0.009463 0.153808 -3.051063 20 1 0 -1.259056 1.369963 -0.199978 21 1 0 -1.198468 -1.327142 -0.284669 22 8 0 -0.253015 2.357096 -2.736097 23 8 0 -0.196358 -2.074702 -2.935009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388412 0.000000 3 C 2.392260 2.704566 0.000000 4 C 1.395887 2.389884 1.398775 0.000000 5 C 2.666968 2.213994 2.867497 2.981138 0.000000 6 C 2.973882 2.951974 2.098789 2.584210 1.414752 7 H 3.397692 3.795146 1.101348 2.179518 3.598669 8 H 2.169905 1.102049 3.787583 3.391219 2.588083 9 C 2.878747 2.514394 1.491185 2.486290 3.170013 10 H 3.842542 3.303660 2.158650 3.401516 3.395516 11 H 3.426650 3.237262 2.115013 2.937167 4.254309 12 C 2.486504 1.488138 2.519038 2.885290 2.848702 13 H 3.388550 2.151735 3.292610 3.836943 2.904947 14 H 2.967191 2.120636 3.262255 3.458606 3.912310 15 H 1.099662 2.166799 3.393342 2.169785 3.311907 16 H 2.171605 3.390347 2.177127 1.099248 3.760633 17 C 4.174465 3.816112 2.716571 3.714816 2.334688 18 C 3.802965 2.875360 3.659962 4.146431 1.485627 19 O 4.506312 3.720404 3.536339 4.439761 2.354222 20 H 3.279779 3.663380 2.432432 2.634144 2.235822 21 H 2.657857 2.410028 3.588304 3.281590 1.091278 22 O 5.157293 4.902771 3.290994 4.457772 3.529028 23 O 4.579792 3.444523 4.752977 5.158139 2.499893 6 7 8 9 10 6 C 0.000000 7 H 2.468775 0.000000 8 H 3.684746 4.866482 0.000000 9 C 2.841041 2.203466 3.503352 0.000000 10 H 2.942060 2.485712 4.173068 1.123494 0.000000 11 H 3.875160 2.591631 4.206687 1.126280 1.802372 12 C 3.230017 3.503690 2.210266 1.521526 2.181648 13 H 3.474334 4.165206 2.479909 2.186272 2.305146 14 H 4.309668 4.213493 2.620367 2.163965 2.888230 15 H 3.755678 4.313263 2.514387 3.973118 4.940537 16 H 3.193015 2.526807 4.304425 3.463259 4.318747 17 C 1.494684 2.780643 4.511734 2.929993 2.443617 18 C 2.333339 4.319775 3.021201 3.407502 3.238346 19 O 2.356245 3.887158 4.147528 3.216798 2.620026 20 H 1.095873 2.506027 4.413012 3.576274 3.769524 21 H 2.241982 4.367053 2.458811 4.020420 4.404470 22 O 2.489301 2.945832 5.667560 3.526015 2.819524 23 O 3.541714 5.476418 3.219019 4.276589 4.081149 11 12 13 14 15 11 H 0.000000 12 C 2.166124 0.000000 13 H 2.915815 1.123871 0.000000 14 H 2.247161 1.126485 1.799628 0.000000 15 H 4.450663 3.462978 4.305031 3.800574 0.000000 16 H 3.769356 3.979636 4.934010 4.485665 2.509602 17 C 3.941764 3.540459 3.439106 4.619585 5.085947 18 C 4.503520 2.937999 2.418450 3.980278 4.541585 19 O 4.263291 3.315486 2.782027 4.362815 5.405254 20 H 4.476026 4.117153 4.506165 5.129390 3.873116 21 H 5.034319 3.482080 3.616477 4.415864 2.934269 22 O 4.344914 4.445182 4.350712 5.443814 6.093037 23 O 5.295827 3.484991 2.689802 4.346136 5.209183 16 17 18 19 20 16 H 0.000000 17 C 4.395818 0.000000 18 C 5.050721 2.281203 0.000000 19 O 5.302592 1.403706 1.409397 0.000000 20 H 2.850088 2.252083 3.344729 3.342036 0.000000 21 H 3.905911 3.359841 2.256372 3.355574 2.699114 22 O 5.000561 1.210784 3.404570 2.238973 2.901456 23 O 6.101793 3.406954 1.221211 2.239342 4.524978 21 22 23 21 H 0.000000 22 O 4.525150 0.000000 23 O 2.930421 4.436621 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.349987 0.532449 -0.698316 2 6 0 1.484170 1.313021 0.055844 3 6 0 1.217780 -1.374615 0.198414 4 6 0 2.225372 -0.855735 -0.621400 5 6 0 -0.278145 0.681965 -1.126435 6 6 0 -0.314029 -0.731701 -1.084216 7 1 0 0.954745 -2.443496 0.162709 8 1 0 1.389326 2.394458 -0.133922 9 6 0 0.908313 -0.677645 1.479857 10 1 0 -0.117457 -0.957804 1.842549 11 1 0 1.635425 -1.063914 2.248370 12 6 0 1.040880 0.835650 1.393815 13 1 0 0.075548 1.333650 1.682289 14 1 0 1.806777 1.174420 2.147211 15 1 0 3.002921 0.990241 -1.455521 16 1 0 2.775100 -1.505178 -1.317366 17 6 0 -1.456528 -1.105970 -0.196127 18 6 0 -1.371583 1.173044 -0.248753 19 8 0 -2.008771 0.065309 0.345650 20 1 0 -0.012865 -1.399081 -1.899595 21 1 0 0.124100 1.296341 -1.933670 22 8 0 -1.976616 -2.159511 0.096370 23 8 0 -1.823478 2.273901 0.025585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192090 0.8886356 0.6809500 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3311261446 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=899367. SCF Done: E(RAM1) = -0.489453543439E-01 A.U. after 16 cycles Convg = 0.3897D-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 6 -0.002349174 0.003733473 0.006573960 2 6 -0.000929101 -0.002014921 -0.007591537 3 6 -0.001364968 0.000951417 -0.000177573 4 6 -0.001135571 -0.001591803 0.002139112 5 6 0.005045494 0.000215568 0.003198464 6 6 0.000896253 -0.002515471 -0.001565976 7 1 0.001032395 0.001745278 0.001338198 8 1 0.000885582 0.000028776 0.000299524 9 6 0.000480390 0.000320143 -0.000665015 10 1 -0.000460207 -0.000336660 -0.000020556 11 1 0.000121519 0.000333180 -0.000429210 12 6 0.000739707 -0.000923675 -0.000647275 13 1 -0.000061711 0.000692203 -0.000268907 14 1 -0.000222184 -0.000698929 0.000099065 15 1 -0.000078135 0.000126659 0.000322656 16 1 0.000544542 0.000068976 0.000258601 17 6 -0.004952524 -0.017037703 0.014073121 18 6 -0.002703373 -0.001412348 0.004045145 19 8 -0.000131565 -0.001087765 -0.008248176 20 1 0.001324719 -0.000948838 -0.000536313 21 1 -0.001791751 0.000450347 -0.001544349 22 8 0.003299367 0.017771581 -0.010646939 23 8 0.001810295 0.002130510 -0.000006021 ------------------------------------------------------------------- Cartesian Forces: Max 0.017771581 RMS 0.004269443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020690545 RMS 0.001792003 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 24 43 44 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 --- -0.05207 -0.00004 0.00279 0.00612 0.00628 Eigenvalues --- 0.00804 0.00932 0.01016 0.01103 0.01297 Eigenvalues --- 0.01592 0.01740 0.01820 0.02122 0.02315 Eigenvalues --- 0.02454 0.02578 0.02898 0.03244 0.03378 Eigenvalues --- 0.03536 0.03806 0.04923 0.05142 0.05630 Eigenvalues --- 0.06020 0.06332 0.06432 0.06700 0.07526 Eigenvalues --- 0.07569 0.08554 0.09892 0.10071 0.10266 Eigenvalues --- 0.11069 0.11259 0.13066 0.15435 0.19795 Eigenvalues --- 0.23022 0.25345 0.25979 0.28052 0.29096 Eigenvalues --- 0.29621 0.32255 0.32269 0.32387 0.32673 Eigenvalues --- 0.33263 0.33342 0.36280 0.36567 0.36766 Eigenvalues --- 0.37104 0.40071 0.44954 0.47379 0.54472 Eigenvalues --- 0.70824 0.93743 1.16845 Eigenvectors required to have negative eigenvalues: R9 R4 R18 R15 R7 1 -0.43110 -0.42691 -0.23884 -0.22973 -0.19470 R12 D64 D67 D83 D56 1 -0.16378 -0.16279 0.14516 0.13984 -0.13291 RFO step: Lambda0=1.427491611D-04 Lambda=-2.58658029D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03903798 RMS(Int)= 0.00105861 Iteration 2 RMS(Cart)= 0.00113344 RMS(Int)= 0.00038988 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00038988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62372 0.00731 0.00000 0.00717 0.00704 2.63076 R2 2.63784 -0.00126 0.00000 0.00120 0.00087 2.63872 R3 2.07806 0.00022 0.00000 -0.00003 -0.00003 2.07803 R4 4.18384 -0.00118 0.00000 -0.05534 -0.05563 4.12821 R5 2.08257 -0.00017 0.00000 -0.00074 -0.00028 2.08229 R6 2.81217 0.00036 0.00000 0.00261 0.00276 2.81494 R7 4.55429 -0.00029 0.00000 0.02488 0.02462 4.57892 R8 2.64330 0.00265 0.00000 -0.00487 -0.00505 2.63826 R9 3.96614 0.00014 0.00000 0.10556 0.10560 4.07174 R10 2.08125 0.00045 0.00000 0.00108 0.00121 2.08246 R11 2.81793 0.00114 0.00000 -0.00283 -0.00256 2.81538 R12 4.59663 -0.00107 0.00000 -0.01845 -0.01902 4.57761 R13 2.07728 0.00003 0.00000 0.00038 0.00038 2.07765 R14 2.67349 -0.00113 0.00000 -0.00624 -0.00636 2.66713 R15 4.89077 -0.00044 0.00000 -0.02947 -0.02953 4.86124 R16 2.80743 -0.00077 0.00000 0.00354 0.00373 2.81115 R17 2.06222 -0.00006 0.00000 0.00131 0.00181 2.06403 R18 4.66531 0.00141 0.00000 0.13598 0.13618 4.80149 R19 2.82454 0.00086 0.00000 -0.00969 -0.00983 2.81471 R20 2.07090 -0.00056 0.00000 -0.00639 -0.00570 2.06520 R21 2.12310 -0.00005 0.00000 0.00066 0.00066 2.12376 R22 2.12836 0.00007 0.00000 -0.00007 -0.00007 2.12829 R23 2.87527 0.00055 0.00000 -0.00030 0.00023 2.87550 R24 2.12381 0.00000 0.00000 0.00025 0.00025 2.12406 R25 2.12875 0.00005 0.00000 -0.00058 -0.00058 2.12816 R26 2.65262 0.00320 0.00000 0.00965 0.00947 2.66209 R27 2.28805 0.02069 0.00000 0.01610 0.01610 2.30415 R28 2.66337 0.00134 0.00000 0.00038 0.00042 2.66379 R29 2.30776 -0.00172 0.00000 -0.00106 -0.00106 2.30670 A1 2.06406 -0.00096 0.00000 -0.00062 -0.00057 2.06349 A2 2.10627 0.00075 0.00000 0.00059 0.00058 2.10685 A3 2.10012 0.00020 0.00000 -0.00011 -0.00018 2.09994 A4 1.61689 0.00009 0.00000 0.00049 0.00029 1.61718 A5 2.10810 -0.00026 0.00000 -0.00395 -0.00437 2.10374 A6 2.08723 0.00038 0.00000 0.00287 0.00283 2.09006 A7 1.47025 -0.00002 0.00000 -0.01805 -0.01790 1.45235 A8 1.72296 -0.00021 0.00000 0.01019 0.01024 1.73319 A9 2.03082 -0.00022 0.00000 -0.00690 -0.00667 2.02415 A10 1.38582 0.00037 0.00000 0.02638 0.02647 1.41229 A11 2.17960 -0.00019 0.00000 0.01341 0.01283 2.19243 A12 1.62475 0.00040 0.00000 -0.00632 -0.00651 1.61824 A13 2.10954 -0.00064 0.00000 -0.00285 -0.00369 2.10584 A14 2.07119 0.00087 0.00000 0.01362 0.01331 2.08450 A15 1.43302 0.00011 0.00000 0.00816 0.00889 1.44191 A16 1.80342 -0.00102 0.00000 -0.04585 -0.04546 1.75796 A17 2.01741 -0.00025 0.00000 0.00145 0.00219 2.01960 A18 1.41157 0.00059 0.00000 0.00615 0.00593 1.41750 A19 2.26647 -0.00103 0.00000 -0.04557 -0.04639 2.22008 A20 2.05500 -0.00010 0.00000 0.00484 0.00481 2.05981 A21 2.10367 -0.00001 0.00000 -0.00185 -0.00192 2.10175 A22 2.10848 0.00013 0.00000 -0.00025 -0.00029 2.10819 A23 1.86405 0.00034 0.00000 0.00958 0.00889 1.87294 A24 1.74788 -0.00013 0.00000 -0.00169 -0.00127 1.74661 A25 2.29973 0.00033 0.00000 0.01300 0.01177 2.31150 A26 1.86921 0.00028 0.00000 -0.00020 -0.00069 1.86852 A27 2.20679 -0.00013 0.00000 -0.00698 -0.00719 2.19960 A28 1.59972 -0.00028 0.00000 -0.02226 -0.02168 1.57804 A29 1.23838 0.00040 0.00000 0.04956 0.04964 1.28802 A30 2.12023 -0.00047 0.00000 -0.01568 -0.01633 2.10390 A31 1.88159 0.00031 0.00000 -0.00374 -0.00497 1.87662 A32 1.68914 0.00062 0.00000 0.03830 0.03897 1.72811 A33 2.33905 0.00024 0.00000 -0.01606 -0.01794 2.32111 A34 1.86223 -0.00040 0.00000 0.00349 0.00330 1.86553 A35 2.18873 0.00003 0.00000 0.00959 0.00925 2.19798 A36 1.48982 0.00065 0.00000 0.05730 0.05775 1.54757 A37 1.38198 -0.00040 0.00000 -0.06249 -0.06289 1.31909 A38 2.09400 0.00021 0.00000 0.00704 0.00679 2.10078 A39 1.92874 0.00003 0.00000 -0.00392 -0.00390 1.92483 A40 1.86721 -0.00019 0.00000 0.00379 0.00385 1.87106 A41 1.98034 0.00028 0.00000 0.00162 0.00147 1.98181 A42 1.85838 0.00005 0.00000 -0.00192 -0.00194 1.85644 A43 1.92391 -0.00034 0.00000 -0.00235 -0.00238 1.92153 A44 1.90016 0.00016 0.00000 0.00287 0.00298 1.90315 A45 1.97779 -0.00036 0.00000 0.00322 0.00295 1.98074 A46 1.92250 0.00028 0.00000 0.00098 0.00110 1.92360 A47 1.87792 -0.00011 0.00000 -0.00273 -0.00271 1.87520 A48 1.92982 -0.00012 0.00000 -0.00826 -0.00828 1.92155 A49 1.89708 0.00035 0.00000 0.00687 0.00705 1.90413 A50 1.85362 -0.00002 0.00000 0.00001 -0.00002 1.85360 A51 1.89769 0.00132 0.00000 0.00599 0.00513 1.90282 A52 2.33194 0.00265 0.00000 0.02016 0.02047 2.35241 A53 2.05310 -0.00396 0.00000 -0.02550 -0.02519 2.02791 A54 1.89875 0.00212 0.00000 0.00370 0.00334 1.90209 A55 2.35047 0.00074 0.00000 0.00175 0.00182 2.35228 A56 2.03361 -0.00286 0.00000 -0.00488 -0.00481 2.02880 A57 1.89144 -0.00328 0.00000 -0.00513 -0.00606 1.88538 D1 -1.16551 0.00019 0.00000 -0.02140 -0.02128 -1.18679 D2 -2.90352 -0.00031 0.00000 -0.03509 -0.03478 -2.93830 D3 0.60734 0.00007 0.00000 -0.00881 -0.00872 0.59862 D4 -1.61160 0.00020 0.00000 -0.01416 -0.01348 -1.62509 D5 1.80584 0.00013 0.00000 -0.02233 -0.02242 1.78341 D6 0.06783 -0.00037 0.00000 -0.03602 -0.03593 0.03190 D7 -2.70450 0.00000 0.00000 -0.00974 -0.00987 -2.71437 D8 1.35975 0.00013 0.00000 -0.01509 -0.01463 1.34511 D9 0.01706 -0.00012 0.00000 -0.01647 -0.01641 0.00066 D10 2.96881 -0.00002 0.00000 -0.00039 -0.00055 2.96826 D11 -2.95491 -0.00011 0.00000 -0.01561 -0.01534 -2.97025 D12 -0.00316 -0.00001 0.00000 0.00047 0.00052 -0.00264 D13 0.96686 0.00027 0.00000 0.05093 0.05157 1.01843 D14 2.91239 0.00063 0.00000 0.05303 0.05309 2.96549 D15 -1.13582 -0.00011 0.00000 0.04643 0.04710 -1.08872 D16 0.80971 0.00025 0.00000 0.04853 0.04862 0.85833 D17 -0.57630 0.00002 0.00000 0.01137 0.01137 -0.56493 D18 -2.74843 0.00023 0.00000 0.01910 0.01923 -2.72920 D19 1.52142 0.00017 0.00000 0.02009 0.02018 1.54160 D20 1.13564 0.00009 0.00000 0.01868 0.01853 1.15417 D21 -1.03649 0.00030 0.00000 0.02642 0.02639 -1.01009 D22 -3.04982 0.00024 0.00000 0.02740 0.02735 -3.02248 D23 2.91864 0.00039 0.00000 0.03603 0.03592 2.95456 D24 0.74651 0.00060 0.00000 0.04376 0.04378 0.79029 D25 -1.26682 0.00054 0.00000 0.04474 0.04474 -1.22209 D26 1.25250 0.00017 0.00000 -0.00182 -0.00217 1.25033 D27 -0.91963 0.00038 0.00000 0.00591 0.00569 -0.91393 D28 -2.93296 0.00032 0.00000 0.00690 0.00664 -2.92632 D29 1.22655 -0.00056 0.00000 -0.01903 -0.01900 1.20755 D30 -1.72465 -0.00065 0.00000 -0.03498 -0.03473 -1.75938 D31 2.95060 0.00029 0.00000 0.00390 0.00356 2.95415 D32 -0.00060 0.00020 0.00000 -0.01205 -0.01218 -0.01278 D33 -0.64125 0.00020 0.00000 0.03489 0.03494 -0.60631 D34 2.69073 0.00011 0.00000 0.01894 0.01920 2.70994 D35 1.65253 -0.00069 0.00000 -0.00979 -0.01049 1.64204 D36 -1.29866 -0.00078 0.00000 -0.02573 -0.02623 -1.32489 D37 -1.10979 -0.00052 0.00000 0.05571 0.05534 -1.05445 D38 -3.02974 -0.00040 0.00000 0.03811 0.03782 -2.99192 D39 0.99220 0.00031 0.00000 0.05878 0.05897 1.05117 D40 -0.92775 0.00043 0.00000 0.04117 0.04145 -0.88629 D41 2.78926 0.00005 0.00000 -0.03507 -0.03528 2.75398 D42 -1.47766 0.00002 0.00000 -0.03725 -0.03745 -1.51512 D43 0.61818 0.00026 0.00000 -0.03011 -0.03020 0.58799 D44 1.02454 -0.00011 0.00000 -0.00460 -0.00436 1.02018 D45 3.04080 -0.00015 0.00000 -0.00678 -0.00653 3.03427 D46 -1.14654 0.00010 0.00000 0.00035 0.00073 -1.14581 D47 -0.77937 -0.00016 0.00000 -0.00698 -0.00708 -0.78645 D48 1.23689 -0.00019 0.00000 -0.00917 -0.00925 1.22764 D49 -2.95045 0.00005 0.00000 -0.00203 -0.00200 -2.95245 D50 0.96308 -0.00019 0.00000 -0.02548 -0.02536 0.93772 D51 2.97934 -0.00022 0.00000 -0.02766 -0.02753 2.95181 D52 -1.20800 0.00002 0.00000 -0.02052 -0.02027 -1.22827 D53 0.08192 -0.00046 0.00000 -0.06140 -0.06157 0.02035 D54 0.13641 -0.00045 0.00000 -0.09880 -0.09771 0.03870 D55 1.88050 0.00019 0.00000 -0.01862 -0.01852 1.86198 D56 -1.80975 -0.00005 0.00000 0.01950 0.01967 -1.79008 D57 0.11321 -0.00049 0.00000 -0.08838 -0.08914 0.02407 D58 0.16770 -0.00048 0.00000 -0.12578 -0.12527 0.04243 D59 1.91179 0.00016 0.00000 -0.04560 -0.04608 1.86571 D60 -1.77846 -0.00008 0.00000 -0.00748 -0.00790 -1.78636 D61 -1.77830 -0.00057 0.00000 -0.06336 -0.06352 -1.84183 D62 -1.72382 -0.00056 0.00000 -0.10076 -0.09966 -1.82348 D63 0.02028 0.00009 0.00000 -0.02058 -0.02047 -0.00019 D64 2.61321 -0.00015 0.00000 0.01754 0.01772 2.63093 D65 1.79976 0.00030 0.00000 -0.00564 -0.00607 1.79369 D66 1.85425 0.00031 0.00000 -0.04304 -0.04221 1.81204 D67 -2.68484 0.00095 0.00000 0.03714 0.03698 -2.64786 D68 -0.09191 0.00071 0.00000 0.07526 0.07517 -0.01674 D69 -1.90075 -0.00061 0.00000 -0.03291 -0.03266 -1.93341 D70 1.27180 -0.00060 0.00000 -0.05743 -0.05728 1.21452 D71 0.04076 -0.00020 0.00000 -0.02318 -0.02368 0.01709 D72 -3.06988 -0.00019 0.00000 -0.04770 -0.04830 -3.11817 D73 -2.31396 -0.00052 0.00000 -0.02714 -0.02656 -2.34052 D74 0.85859 -0.00052 0.00000 -0.05166 -0.05118 0.80741 D75 2.77216 -0.00092 0.00000 -0.07506 -0.07486 2.69730 D76 -0.33848 -0.00091 0.00000 -0.09958 -0.09948 -0.43796 D77 1.86084 0.00054 0.00000 0.06910 0.06867 1.92952 D78 -1.31472 0.00082 0.00000 0.09287 0.09247 -1.22225 D79 -0.07522 0.00008 0.00000 0.05823 0.05844 -0.01677 D80 3.03241 0.00036 0.00000 0.08199 0.08224 3.11465 D81 2.27591 0.00048 0.00000 0.06143 0.06158 2.33749 D82 -0.89965 0.00076 0.00000 0.08519 0.08537 -0.81428 D83 -2.70386 0.00035 0.00000 0.02155 0.02180 -2.68205 D84 0.40376 0.00064 0.00000 0.04531 0.04560 0.44936 D85 -0.02378 0.00016 0.00000 0.00888 0.00882 -0.01496 D86 2.14438 0.00017 0.00000 0.00617 0.00605 2.15043 D87 -2.11056 0.00029 0.00000 0.00556 0.00546 -2.10510 D88 -2.19747 0.00017 0.00000 0.01468 0.01473 -2.18274 D89 -0.02932 0.00019 0.00000 0.01197 0.01196 -0.01736 D90 1.99893 0.00030 0.00000 0.01136 0.01137 2.01030 D91 2.05326 0.00021 0.00000 0.01665 0.01668 2.06994 D92 -2.06177 0.00023 0.00000 0.01394 0.01391 -2.04786 D93 -0.03353 0.00034 0.00000 0.01333 0.01332 -0.02020 D94 0.10126 -0.00042 0.00000 -0.07355 -0.07376 0.02750 D95 -3.01257 -0.00078 0.00000 -0.09388 -0.09347 -3.10604 D96 -0.08868 0.00044 0.00000 0.06091 0.06107 -0.02761 D97 3.02831 0.00049 0.00000 0.08049 0.08065 3.10896 Item Value Threshold Converged? Maximum Force 0.020691 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.161159 0.001800 NO RMS Displacement 0.039346 0.001200 NO Predicted change in Energy=-1.540625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820809 -0.676977 1.292924 2 6 0 1.166499 -1.334974 0.115815 3 6 0 1.183564 1.375636 0.115801 4 6 0 0.829130 0.719344 1.295956 5 6 0 -0.633143 -0.649601 -0.915606 6 6 0 -0.621038 0.761475 -0.888603 7 1 0 1.037324 2.462920 0.011829 8 1 0 0.991649 -2.417508 0.007484 9 6 0 2.215119 0.774031 -0.775023 10 1 0 2.103351 1.167500 -1.821787 11 1 0 3.219388 1.128224 -0.408401 12 6 0 2.198203 -0.747497 -0.783832 13 1 0 2.059639 -1.126121 -1.833034 14 1 0 3.201049 -1.129136 -0.441891 15 1 0 0.396311 -1.231399 2.142415 16 1 0 0.409534 1.276724 2.145692 17 6 0 -0.287879 1.217759 -2.266779 18 6 0 -0.308423 -1.062220 -2.307458 19 8 0 -0.084958 0.090679 -3.087144 20 1 0 -1.214610 1.395370 -0.225141 21 1 0 -1.225717 -1.299483 -0.267925 22 8 0 -0.169437 2.304625 -2.806590 23 8 0 -0.206288 -2.132633 -2.885195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392138 0.000000 3 C 2.393832 2.710664 0.000000 4 C 1.396349 2.393067 1.396105 0.000000 5 C 2.644302 2.184554 2.909607 2.983832 0.000000 6 C 2.984481 2.932446 2.154671 2.622414 1.411387 7 H 3.398093 3.801512 1.101990 2.175404 3.652175 8 H 2.170481 1.101902 3.799540 3.395056 2.572458 9 C 2.885469 2.518154 1.489833 2.492571 3.187333 10 H 3.840369 3.300662 2.154896 3.397764 3.407554 11 H 3.450571 3.249077 2.116738 2.964009 4.273162 12 C 2.493012 1.489600 2.519231 2.889896 2.836102 13 H 3.392351 2.153911 3.290024 3.835423 2.884410 14 H 2.979861 2.119622 3.264222 3.473181 3.892992 15 H 1.099644 2.170489 3.394638 2.170074 3.278682 16 H 2.171015 3.393281 2.174710 1.099448 3.764232 17 C 4.182188 3.782646 2.804773 3.766855 2.330646 18 C 3.792931 2.849919 3.747179 4.177629 1.487599 19 O 4.538139 3.722577 3.676835 4.521320 2.358834 20 H 3.277510 3.638778 2.422368 2.635834 2.235341 21 H 2.648024 2.423059 3.620517 3.277771 1.092237 22 O 5.164935 4.855085 3.351716 4.510114 3.538120 23 O 4.542086 3.395124 4.821371 5.166031 2.502173 6 7 8 9 10 6 C 0.000000 7 H 2.540837 0.000000 8 H 3.675549 4.880643 0.000000 9 C 2.838458 2.204242 3.506439 0.000000 10 H 2.908261 2.485292 4.175451 1.123844 0.000000 11 H 3.887668 2.592182 4.208087 1.126241 1.801316 12 C 3.199390 3.505352 2.207010 1.521648 2.180266 13 H 3.411891 4.162915 2.489135 2.180400 2.294065 14 H 4.287459 4.217870 2.596785 2.169119 2.895442 15 H 3.767442 4.312573 2.513804 3.980108 4.937975 16 H 3.245689 2.520824 4.307915 3.470362 4.315302 17 C 1.489482 2.915243 4.474889 2.947411 2.432802 18 C 2.331683 4.429079 2.980931 3.476844 3.320268 19 O 2.360282 4.060872 4.126355 3.332151 2.747612 20 H 1.092855 2.503403 4.411318 3.528665 3.689183 21 H 2.235717 4.399465 2.498508 4.049193 4.425290 22 O 2.502784 3.069987 5.618333 3.486559 2.725520 23 O 3.540375 5.573008 3.143851 4.331828 4.166071 11 12 13 14 15 11 H 0.000000 12 C 2.168432 0.000000 13 H 2.908036 1.124003 0.000000 14 H 2.257683 1.126175 1.799474 0.000000 15 H 4.477080 3.470432 4.310678 3.815187 0.000000 16 H 3.800095 3.984836 4.932218 4.502921 2.508159 17 C 3.970202 3.498852 3.345557 4.583748 5.089939 18 C 4.566170 2.950197 2.415963 3.975073 4.508508 19 O 4.378455 3.349718 2.766349 4.391258 5.415514 20 H 4.445817 4.068330 4.434404 5.090987 3.885911 21 H 5.066799 3.506292 3.643238 4.433457 2.906089 22 O 4.315015 4.360357 4.205545 5.361220 6.108697 23 O 5.338816 3.480791 2.693424 4.311228 5.143171 16 17 18 19 20 16 H 0.000000 17 C 4.467634 0.000000 18 C 5.081010 2.280435 0.000000 19 O 5.388301 1.408718 1.409618 0.000000 20 H 2.876242 2.249146 3.346187 3.342063 0.000000 21 H 3.890557 3.348353 2.248870 3.343931 2.695215 22 O 5.090863 1.219304 3.406478 2.233249 2.929677 23 O 6.108418 3.407964 1.220653 2.235759 4.532041 21 22 23 21 H 0.000000 22 O 4.533226 0.000000 23 O 2.929757 4.438106 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.318047 0.665280 -0.672324 2 6 0 1.400379 1.349430 0.120059 3 6 0 1.339092 -1.360423 0.145361 4 6 0 2.289060 -0.730722 -0.660956 5 6 0 -0.290900 0.702037 -1.101715 6 6 0 -0.296829 -0.709328 -1.096592 7 1 0 1.157289 -2.443794 0.057975 8 1 0 1.257563 2.435481 0.000543 9 6 0 0.960473 -0.744425 1.447972 10 1 0 -0.050751 -1.111398 1.773211 11 1 0 1.694929 -1.114466 2.217429 12 6 0 0.983838 0.776945 1.430656 13 1 0 -0.021084 1.182061 1.729644 14 1 0 1.713697 1.143111 2.206220 15 1 0 2.935001 1.201715 -1.407730 16 1 0 2.880251 -1.305770 -1.388003 17 6 0 -1.431241 -1.134096 -0.229851 18 6 0 -1.419366 1.146284 -0.240230 19 8 0 -2.069431 0.011260 0.285279 20 1 0 0.051558 -1.355099 -1.906491 21 1 0 0.075792 1.340006 -1.908879 22 8 0 -1.903332 -2.208240 0.101882 23 8 0 -1.878432 2.229762 0.084314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194576 0.8805518 0.6753616 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 470.5408125494 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=899367. SCF Done: E(RAM1) = -0.503508515999E-01 A.U. after 15 cycles Convg = 0.8302D-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 6 -0.000914630 0.000367893 0.001772860 2 6 0.000337030 -0.000271680 -0.002161093 3 6 -0.000138474 -0.000210686 0.001196337 4 6 0.000115038 0.000853205 -0.000645307 5 6 0.000217228 0.000789974 0.000684657 6 6 0.000514207 -0.001462266 -0.000910125 7 1 -0.000032695 0.000305014 0.000374272 8 1 0.000092633 -0.000129692 -0.000062627 9 6 0.000196577 0.000116307 -0.000147419 10 1 -0.000199840 -0.000110353 -0.000055471 11 1 0.000051675 0.000165225 -0.000153165 12 6 -0.000080672 -0.000469630 -0.000232935 13 1 -0.000053388 0.000052297 -0.000075494 14 1 -0.000072282 -0.000115249 0.000143107 15 1 0.000009677 0.000008789 0.000098770 16 1 0.000211726 0.000040519 0.000031696 17 6 -0.000932869 -0.002163480 0.001612344 18 6 -0.000025311 0.000010957 0.001118513 19 8 -0.000012788 -0.000492265 -0.001203776 20 1 0.000025467 -0.000094330 -0.000025649 21 1 -0.000207716 0.000035144 -0.000162282 22 8 0.000640814 0.002234223 -0.001059844 23 8 0.000258593 0.000540087 -0.000137366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234223 RMS 0.000711286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002523010 RMS 0.000295692 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 23 24 27 28 29 32 33 34 35 37 43 44 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 --- -0.05160 0.00079 0.00275 0.00573 0.00641 Eigenvalues --- 0.00802 0.00940 0.01054 0.01117 0.01300 Eigenvalues --- 0.01593 0.01732 0.01821 0.02130 0.02334 Eigenvalues --- 0.02455 0.02579 0.02909 0.03246 0.03377 Eigenvalues --- 0.03543 0.03810 0.04954 0.05129 0.05665 Eigenvalues --- 0.06044 0.06330 0.06432 0.06700 0.07532 Eigenvalues --- 0.07573 0.08613 0.09912 0.10102 0.10282 Eigenvalues --- 0.11056 0.11321 0.13078 0.15423 0.19822 Eigenvalues --- 0.23045 0.25396 0.26012 0.28074 0.29237 Eigenvalues --- 0.29649 0.32251 0.32269 0.32388 0.32741 Eigenvalues --- 0.33287 0.33463 0.36297 0.36570 0.36773 Eigenvalues --- 0.37163 0.40147 0.45035 0.47488 0.54595 Eigenvalues --- 0.70866 0.93870 1.16874 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.42835 -0.42813 -0.23743 -0.23212 -0.19306 R12 D64 D67 D83 D76 1 -0.16642 -0.16399 0.14889 0.14091 -0.13506 RFO step: Lambda0=4.826498950D-07 Lambda=-1.37357709D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01137818 RMS(Int)= 0.00008822 Iteration 2 RMS(Cart)= 0.00007629 RMS(Int)= 0.00004099 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63076 0.00186 0.00000 0.00458 0.00457 2.63533 R2 2.63872 0.00026 0.00000 0.00043 0.00039 2.63910 R3 2.07803 0.00007 0.00000 -0.00029 -0.00029 2.07774 R4 4.12821 -0.00034 0.00000 -0.02845 -0.02847 4.09974 R5 2.08229 0.00008 0.00000 0.00118 0.00121 2.08350 R6 2.81494 -0.00024 0.00000 0.00022 0.00024 2.81518 R7 4.57892 -0.00006 0.00000 0.00082 0.00079 4.57970 R8 2.63826 -0.00065 0.00000 -0.00360 -0.00363 2.63463 R9 4.07174 0.00006 0.00000 0.02968 0.02963 4.10137 R10 2.08246 0.00004 0.00000 0.00024 0.00028 2.08274 R11 2.81538 0.00038 0.00000 -0.00010 -0.00009 2.81529 R12 4.57761 -0.00007 0.00000 0.00393 0.00389 4.58150 R13 2.07765 -0.00004 0.00000 0.00009 0.00009 2.07774 R14 2.66713 -0.00094 0.00000 -0.00282 -0.00284 2.66430 R15 4.86124 -0.00007 0.00000 -0.02483 -0.02481 4.83643 R16 2.81115 -0.00033 0.00000 0.00055 0.00055 2.81170 R17 2.06403 0.00005 0.00000 0.00039 0.00045 2.06448 R18 4.80149 0.00030 0.00000 0.03296 0.03297 4.83446 R19 2.81471 -0.00003 0.00000 -0.00246 -0.00246 2.81225 R20 2.06520 0.00012 0.00000 -0.00022 -0.00015 2.06504 R21 2.12376 0.00003 0.00000 0.00022 0.00022 2.12398 R22 2.12829 0.00005 0.00000 -0.00006 -0.00006 2.12823 R23 2.87550 0.00028 0.00000 0.00100 0.00105 2.87655 R24 2.12406 0.00006 0.00000 0.00002 0.00002 2.12408 R25 2.12816 0.00002 0.00000 -0.00001 -0.00001 2.12816 R26 2.66209 0.00040 0.00000 0.00152 0.00152 2.66361 R27 2.30415 0.00252 0.00000 0.00223 0.00223 2.30638 R28 2.66379 -0.00001 0.00000 0.00019 0.00019 2.66398 R29 2.30670 -0.00039 0.00000 -0.00028 -0.00028 2.30642 A1 2.06349 -0.00044 0.00000 -0.00250 -0.00248 2.06100 A2 2.10685 0.00028 0.00000 0.00119 0.00118 2.10803 A3 2.09994 0.00016 0.00000 0.00150 0.00148 2.10142 A4 1.61718 -0.00003 0.00000 0.00096 0.00094 1.61812 A5 2.10374 -0.00010 0.00000 -0.00147 -0.00154 2.10220 A6 2.09006 0.00012 0.00000 -0.00064 -0.00066 2.08941 A7 1.45235 -0.00002 0.00000 -0.00535 -0.00530 1.44704 A8 1.73319 -0.00009 0.00000 0.01002 0.01002 1.74321 A9 2.02415 -0.00002 0.00000 -0.00211 -0.00208 2.02207 A10 1.41229 0.00005 0.00000 0.00479 0.00479 1.41708 A11 2.19243 -0.00008 0.00000 0.01139 0.01131 2.20374 A12 1.61824 0.00018 0.00000 -0.00068 -0.00068 1.61756 A13 2.10584 -0.00038 0.00000 -0.00348 -0.00358 2.10226 A14 2.08450 0.00035 0.00000 0.00472 0.00471 2.08921 A15 1.44191 0.00002 0.00000 0.00551 0.00555 1.44746 A16 1.75796 -0.00041 0.00000 -0.01461 -0.01459 1.74337 A17 2.01960 0.00005 0.00000 0.00339 0.00344 2.02304 A18 1.41750 0.00009 0.00000 -0.00287 -0.00287 1.41463 A19 2.22008 -0.00037 0.00000 -0.01633 -0.01640 2.20367 A20 2.05981 0.00012 0.00000 0.00171 0.00171 2.06153 A21 2.10175 -0.00003 0.00000 -0.00065 -0.00066 2.10109 A22 2.10819 -0.00009 0.00000 -0.00028 -0.00029 2.10790 A23 1.87294 0.00013 0.00000 0.00163 0.00151 1.87445 A24 1.74661 -0.00027 0.00000 -0.01123 -0.01118 1.73543 A25 2.31150 0.00015 0.00000 0.00435 0.00415 2.31565 A26 1.86852 0.00003 0.00000 -0.00190 -0.00191 1.86661 A27 2.19960 -0.00004 0.00000 -0.00061 -0.00060 2.19900 A28 1.57804 -0.00020 0.00000 -0.01609 -0.01604 1.56200 A29 1.28802 0.00006 0.00000 0.01622 0.01621 1.30422 A30 2.10390 0.00000 0.00000 -0.00066 -0.00068 2.10322 A31 1.87662 0.00016 0.00000 -0.00078 -0.00090 1.87572 A32 1.72811 -0.00005 0.00000 0.00832 0.00837 1.73648 A33 2.32111 0.00013 0.00000 -0.00381 -0.00404 2.31707 A34 1.86553 0.00005 0.00000 0.00216 0.00216 1.86769 A35 2.19798 -0.00008 0.00000 0.00026 0.00030 2.19827 A36 1.54757 -0.00002 0.00000 0.01564 0.01568 1.56325 A37 1.31909 -0.00008 0.00000 -0.01573 -0.01574 1.30335 A38 2.10078 0.00004 0.00000 0.00087 0.00082 2.10161 A39 1.92483 0.00003 0.00000 0.00017 0.00019 1.92503 A40 1.87106 -0.00007 0.00000 0.00135 0.00136 1.87242 A41 1.98181 0.00002 0.00000 -0.00118 -0.00122 1.98059 A42 1.85644 0.00001 0.00000 -0.00133 -0.00134 1.85510 A43 1.92153 -0.00011 0.00000 -0.00083 -0.00085 1.92068 A44 1.90315 0.00011 0.00000 0.00189 0.00193 1.90508 A45 1.98074 -0.00012 0.00000 0.00051 0.00048 1.98122 A46 1.92360 -0.00002 0.00000 0.00039 0.00039 1.92399 A47 1.87520 -0.00001 0.00000 -0.00211 -0.00209 1.87311 A48 1.92155 0.00007 0.00000 -0.00090 -0.00091 1.92064 A49 1.90413 0.00006 0.00000 0.00076 0.00078 1.90491 A50 1.85360 0.00002 0.00000 0.00141 0.00141 1.85501 A51 1.90282 0.00021 0.00000 0.00054 0.00052 1.90334 A52 2.35241 -0.00005 0.00000 0.00078 0.00078 2.35319 A53 2.02791 -0.00015 0.00000 -0.00126 -0.00127 2.02665 A54 1.90209 0.00047 0.00000 0.00209 0.00208 1.90417 A55 2.35228 0.00027 0.00000 0.00168 0.00169 2.35397 A56 2.02880 -0.00073 0.00000 -0.00375 -0.00375 2.02505 A57 1.88538 -0.00075 0.00000 -0.00259 -0.00261 1.88277 D1 -1.18679 0.00008 0.00000 -0.01010 -0.01008 -1.19687 D2 -2.93830 -0.00001 0.00000 -0.01065 -0.01062 -2.94892 D3 0.59862 -0.00002 0.00000 0.00203 0.00203 0.60065 D4 -1.62509 0.00006 0.00000 -0.00795 -0.00787 -1.63296 D5 1.78341 0.00007 0.00000 -0.00872 -0.00873 1.77468 D6 0.03190 -0.00003 0.00000 -0.00927 -0.00926 0.02264 D7 -2.71437 -0.00003 0.00000 0.00341 0.00339 -2.71098 D8 1.34511 0.00004 0.00000 -0.00657 -0.00652 1.33860 D9 0.00066 0.00001 0.00000 -0.00200 -0.00198 -0.00133 D10 2.96826 -0.00002 0.00000 0.00300 0.00298 2.97124 D11 -2.97025 0.00001 0.00000 -0.00334 -0.00330 -2.97355 D12 -0.00264 -0.00002 0.00000 0.00166 0.00166 -0.00098 D13 1.01843 0.00000 0.00000 0.01953 0.01957 1.03801 D14 2.96549 -0.00004 0.00000 0.01341 0.01345 2.97893 D15 -1.08872 -0.00010 0.00000 0.01846 0.01848 -1.07024 D16 0.85833 -0.00014 0.00000 0.01234 0.01235 0.87069 D17 -0.56493 0.00006 0.00000 -0.00768 -0.00769 -0.57263 D18 -2.72920 0.00008 0.00000 -0.00716 -0.00715 -2.73635 D19 1.54160 0.00006 0.00000 -0.00787 -0.00786 1.53374 D20 1.15417 0.00000 0.00000 -0.00068 -0.00070 1.15347 D21 -1.01009 0.00002 0.00000 -0.00016 -0.00016 -1.01025 D22 -3.02248 0.00000 0.00000 -0.00087 -0.00087 -3.02335 D23 2.95456 0.00008 0.00000 0.00432 0.00429 2.95885 D24 0.79029 0.00009 0.00000 0.00484 0.00484 0.79513 D25 -1.22209 0.00008 0.00000 0.00413 0.00413 -1.21796 D26 1.25033 0.00007 0.00000 -0.00725 -0.00729 1.24304 D27 -0.91393 0.00009 0.00000 -0.00673 -0.00675 -0.92069 D28 -2.92632 0.00007 0.00000 -0.00744 -0.00746 -2.93378 D29 1.20755 -0.00026 0.00000 -0.01044 -0.01046 1.19709 D30 -1.75938 -0.00023 0.00000 -0.01542 -0.01541 -1.77480 D31 2.95415 -0.00005 0.00000 -0.00736 -0.00739 2.94677 D32 -0.01278 -0.00002 0.00000 -0.01233 -0.01234 -0.02511 D33 -0.60631 0.00005 0.00000 0.00607 0.00606 -0.60025 D34 2.70994 0.00008 0.00000 0.00109 0.00112 2.71105 D35 1.64204 -0.00028 0.00000 -0.00849 -0.00856 1.63348 D36 -1.32489 -0.00025 0.00000 -0.01347 -0.01351 -1.33840 D37 -1.05445 -0.00022 0.00000 0.01906 0.01903 -1.03542 D38 -2.99192 -0.00029 0.00000 0.01361 0.01358 -2.97834 D39 1.05117 0.00013 0.00000 0.02132 0.02134 1.07252 D40 -0.88629 0.00005 0.00000 0.01587 0.01589 -0.87040 D41 2.75398 -0.00001 0.00000 -0.01331 -0.01336 2.74062 D42 -1.51512 -0.00002 0.00000 -0.01405 -0.01409 -1.52920 D43 0.58799 0.00009 0.00000 -0.01147 -0.01148 0.57650 D44 1.02018 -0.00007 0.00000 -0.00504 -0.00504 1.01515 D45 3.03427 -0.00008 0.00000 -0.00578 -0.00577 3.02850 D46 -1.14581 0.00003 0.00000 -0.00320 -0.00316 -1.14897 D47 -0.78645 -0.00002 0.00000 -0.00217 -0.00216 -0.78861 D48 1.22764 -0.00003 0.00000 -0.00290 -0.00289 1.22475 D49 -2.95245 0.00008 0.00000 -0.00032 -0.00028 -2.95273 D50 0.93772 -0.00007 0.00000 -0.01319 -0.01313 0.92459 D51 2.95181 -0.00009 0.00000 -0.01392 -0.01387 2.93794 D52 -1.22827 0.00002 0.00000 -0.01135 -0.01126 -1.23953 D53 0.02035 -0.00017 0.00000 -0.02189 -0.02189 -0.00154 D54 0.03870 -0.00024 0.00000 -0.03517 -0.03509 0.00362 D55 1.86198 -0.00014 0.00000 -0.01196 -0.01195 1.85004 D56 -1.79008 -0.00013 0.00000 -0.00508 -0.00506 -1.79514 D57 0.02407 -0.00012 0.00000 -0.03234 -0.03243 -0.00836 D58 0.04243 -0.00019 0.00000 -0.04563 -0.04562 -0.00320 D59 1.86571 -0.00009 0.00000 -0.02241 -0.02248 1.84323 D60 -1.78636 -0.00008 0.00000 -0.01554 -0.01560 -1.80195 D61 -1.84183 0.00006 0.00000 -0.00912 -0.00914 -1.85097 D62 -1.82348 -0.00001 0.00000 -0.02241 -0.02234 -1.84581 D63 -0.00019 0.00009 0.00000 0.00081 0.00081 0.00061 D64 2.63093 0.00011 0.00000 0.00769 0.00769 2.63862 D65 1.79369 0.00007 0.00000 -0.00235 -0.00238 1.79131 D66 1.81204 0.00001 0.00000 -0.01564 -0.01557 1.79647 D67 -2.64786 0.00010 0.00000 0.00758 0.00757 -2.64030 D68 -0.01674 0.00012 0.00000 0.01446 0.01445 -0.00229 D69 -1.93341 -0.00013 0.00000 -0.00305 -0.00301 -1.93642 D70 1.21452 -0.00009 0.00000 -0.00748 -0.00744 1.20707 D71 0.01709 -0.00008 0.00000 -0.00637 -0.00639 0.01069 D72 -3.11817 -0.00004 0.00000 -0.01080 -0.01083 -3.12900 D73 -2.34052 -0.00017 0.00000 -0.00341 -0.00340 -2.34392 D74 0.80741 -0.00012 0.00000 -0.00784 -0.00784 0.79957 D75 2.69730 -0.00011 0.00000 -0.01265 -0.01265 2.68465 D76 -0.43796 -0.00007 0.00000 -0.01708 -0.01709 -0.45504 D77 1.92952 0.00010 0.00000 0.00804 0.00800 1.93751 D78 -1.22225 0.00022 0.00000 0.01442 0.01438 -1.20787 D79 -0.01677 -0.00007 0.00000 0.00502 0.00505 -0.01173 D80 3.11465 0.00006 0.00000 0.01139 0.01143 3.12608 D81 2.33749 0.00008 0.00000 0.00783 0.00780 2.34528 D82 -0.81428 0.00020 0.00000 0.01421 0.01418 -0.80010 D83 -2.68205 -0.00004 0.00000 -0.00115 -0.00116 -2.68322 D84 0.44936 0.00009 0.00000 0.00522 0.00522 0.45459 D85 -0.01496 0.00009 0.00000 0.01216 0.01217 -0.00279 D86 2.15043 0.00003 0.00000 0.01235 0.01234 2.16276 D87 -2.10510 0.00013 0.00000 0.01397 0.01397 -2.09113 D88 -2.18274 0.00011 0.00000 0.01345 0.01348 -2.16927 D89 -0.01736 0.00005 0.00000 0.01364 0.01364 -0.00372 D90 2.01030 0.00015 0.00000 0.01527 0.01527 2.02557 D91 2.06994 0.00009 0.00000 0.01444 0.01445 2.08439 D92 -2.04786 0.00003 0.00000 0.01462 0.01462 -2.03325 D93 -0.02020 0.00014 0.00000 0.01625 0.01625 -0.00395 D94 0.02750 0.00000 0.00000 -0.00908 -0.00910 0.01840 D95 -3.10604 -0.00010 0.00000 -0.01413 -0.01416 -3.12020 D96 -0.02761 0.00005 0.00000 0.00956 0.00958 -0.01803 D97 3.10896 0.00002 0.00000 0.01309 0.01310 3.12207 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.049783 0.001800 NO RMS Displacement 0.011393 0.001200 NO Predicted change in Energy=-6.993764D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815908 -0.681028 1.288444 2 6 0 1.158286 -1.329599 0.102309 3 6 0 1.190760 1.380216 0.130843 4 6 0 0.831933 0.715362 1.302578 5 6 0 -0.636386 -0.648671 -0.908717 6 6 0 -0.618672 0.761040 -0.895319 7 1 0 1.042196 2.468357 0.038173 8 1 0 0.986611 -2.412689 -0.011892 9 6 0 2.214132 0.783613 -0.772618 10 1 0 2.092778 1.182520 -1.816379 11 1 0 3.222270 1.135931 -0.415020 12 6 0 2.194307 -0.738363 -0.790098 13 1 0 2.059012 -1.109827 -1.842294 14 1 0 3.194237 -1.124719 -0.444944 15 1 0 0.390446 -1.241189 2.133479 16 1 0 0.418320 1.267623 2.158628 17 6 0 -0.282527 1.205360 -2.275270 18 6 0 -0.310269 -1.073371 -2.296913 19 8 0 -0.088837 0.071218 -3.089493 20 1 0 -1.205817 1.403792 -0.234801 21 1 0 -1.237683 -1.289403 -0.259559 22 8 0 -0.149678 2.288370 -2.822093 23 8 0 -0.201253 -2.147807 -2.865536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394555 0.000000 3 C 2.393592 2.710160 0.000000 4 C 1.396553 2.393536 1.394185 0.000000 5 C 2.633956 2.169489 2.921563 2.984354 0.000000 6 C 2.984359 2.919522 2.170353 2.633836 1.409885 7 H 3.396028 3.800270 1.102138 2.171617 3.664710 8 H 2.172249 1.102542 3.801076 3.396537 2.559331 9 C 2.889322 2.519122 1.489787 2.494308 3.193025 10 H 3.839679 3.296268 2.155085 3.396448 3.409611 11 H 3.463194 3.256762 2.117705 2.973336 4.279926 12 C 2.494716 1.489729 2.518653 2.889406 2.834597 13 H 3.395689 2.154319 3.293546 3.837611 2.889533 14 H 2.976231 2.118151 3.258858 3.467018 3.887851 15 H 1.099491 2.173257 3.394528 2.171036 3.265030 16 H 2.170837 3.394341 2.172844 1.099495 3.767385 17 C 4.179124 3.762292 2.826752 3.779301 2.330261 18 C 3.778491 2.824637 3.763931 4.178579 1.487888 19 O 4.533297 3.702055 3.704242 4.533545 2.360897 20 H 3.279348 3.629607 2.424424 2.643841 2.234058 21 H 2.642663 2.423475 3.629961 3.277601 1.092475 22 O 5.161996 4.832453 3.367692 4.522259 3.538941 23 O 4.521240 3.365400 4.833522 5.161238 2.503176 6 7 8 9 10 6 C 0.000000 7 H 2.558285 0.000000 8 H 3.664687 4.881619 0.000000 9 C 2.835550 2.206621 3.507401 0.000000 10 H 2.894470 2.489270 4.171966 1.123962 0.000000 11 H 3.888967 2.594892 4.213477 1.126209 1.800481 12 C 3.189378 3.506628 2.206242 1.522205 2.180218 13 H 3.401014 4.168150 2.489551 2.180226 2.292742 14 H 4.277523 4.216026 2.592299 2.170186 2.901275 15 H 3.768402 4.309966 2.516037 3.983849 4.936970 16 H 3.264746 2.515414 4.310314 3.471514 4.314132 17 C 1.488180 2.949927 4.452401 2.944340 2.419333 18 C 2.329086 4.452597 2.949066 3.484890 3.330854 19 O 2.360293 4.099733 4.098538 3.343514 2.759575 20 H 1.092773 2.502274 4.407035 3.517090 3.664844 21 H 2.234207 4.405366 2.504116 4.059021 4.430131 22 O 2.503029 3.103882 5.593598 3.471633 2.694991 23 O 3.537991 5.593448 3.102332 4.336774 4.177844 11 12 13 14 15 11 H 0.000000 12 C 2.170338 0.000000 13 H 2.904085 1.124014 0.000000 14 H 2.261022 1.126171 1.800429 0.000000 15 H 4.490520 3.471894 4.313716 3.810916 0.000000 16 H 3.808299 3.984105 4.934725 4.495287 2.509092 17 C 3.968495 3.481164 3.321199 4.568068 5.086803 18 C 4.571801 2.942044 2.412778 3.964087 4.488601 19 O 4.387466 3.339969 2.750206 4.382064 5.406623 20 H 4.439840 4.056849 4.422830 5.079174 3.892651 21 H 5.079133 3.516202 3.661352 4.438852 2.894782 22 O 4.300250 4.334096 4.169660 5.336833 6.107964 23 O 5.339333 3.468816 2.689465 4.293638 5.114902 16 17 18 19 20 16 H 0.000000 17 C 4.489377 0.000000 18 C 5.085561 2.279003 0.000000 19 O 5.406604 1.409523 1.409716 0.000000 20 H 2.895663 2.248411 3.345242 3.342554 0.000000 21 H 3.889518 3.346529 2.248906 3.343601 2.693497 22 O 5.115870 1.220481 3.406304 2.234047 2.931209 23 O 6.106656 3.405694 1.220504 2.233129 4.532523 21 22 23 21 H 0.000000 22 O 4.533299 0.000000 23 O 2.932944 4.436689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305046 0.699813 -0.662426 2 6 0 1.367538 1.355374 0.135133 3 6 0 1.370429 -1.354784 0.134072 4 6 0 2.305728 -0.696740 -0.663390 5 6 0 -0.291986 0.705395 -1.101876 6 6 0 -0.291472 -0.704490 -1.101094 7 1 0 1.211010 -2.440159 0.027987 8 1 0 1.208194 2.441457 0.032020 9 6 0 0.966144 -0.761949 1.439663 10 1 0 -0.042768 -1.149559 1.748120 11 1 0 1.696167 -1.129592 2.214422 12 6 0 0.962549 0.760252 1.439397 13 1 0 -0.049385 1.143170 1.743980 14 1 0 1.687777 1.131413 2.216923 15 1 0 2.913236 1.257037 -1.389397 16 1 0 2.913866 -1.252054 -1.391871 17 6 0 -1.423393 -1.139799 -0.238574 18 6 0 -1.423850 1.139204 -0.239030 19 8 0 -2.074427 -0.000445 0.275995 20 1 0 0.066461 -1.346381 -1.909804 21 1 0 0.067046 1.347116 -1.909832 22 8 0 -1.884235 -2.219129 0.096456 23 8 0 -1.885337 2.217560 0.098323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199761 0.8818216 0.6762245 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 470.6424327858 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=899367. SCF Done: E(RAM1) = -0.504166015363E-01 A.U. after 15 cycles Convg = 0.2939D-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 6 0.000041240 -0.000182331 -0.000085145 2 6 -0.000029838 -0.000309328 0.000204681 3 6 -0.000115955 0.000166304 -0.000257623 4 6 -0.000039997 0.000015541 0.000303595 5 6 0.000244070 -0.000039740 -0.000048995 6 6 -0.000138696 0.000466994 0.000145173 7 1 0.000123716 0.000105789 -0.000030335 8 1 0.000043337 0.000166032 -0.000013178 9 6 -0.000028832 -0.000065211 0.000135784 10 1 -0.000086093 -0.000013009 0.000014956 11 1 0.000004125 -0.000006387 -0.000037622 12 6 0.000029916 0.000061715 0.000007932 13 1 0.000045272 0.000028087 -0.000012640 14 1 -0.000009882 -0.000006771 0.000000663 15 1 0.000024007 -0.000014168 -0.000017773 16 1 0.000024731 0.000026689 0.000014564 17 6 -0.000078155 0.000031162 0.000059108 18 6 0.000032964 -0.000295969 -0.000355851 19 8 -0.000133654 0.000088262 0.000184653 20 1 0.000088051 -0.000041169 -0.000076464 21 1 -0.000081590 -0.000055511 -0.000060442 22 8 0.000077536 0.000136541 -0.000077070 23 8 -0.000036273 -0.000263520 0.000002030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466994 RMS 0.000132978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000431952 RMS 0.000073303 Search for a saddle point. Step number 53 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 27 28 29 32 33 34 37 43 44 52 53 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 0 Eigenvalues --- -0.05091 0.00108 0.00225 0.00603 0.00666 Eigenvalues --- 0.00772 0.00938 0.01016 0.01126 0.01292 Eigenvalues --- 0.01600 0.01684 0.01818 0.02139 0.02349 Eigenvalues --- 0.02459 0.02599 0.02935 0.03249 0.03374 Eigenvalues --- 0.03536 0.03814 0.04965 0.05132 0.05669 Eigenvalues --- 0.06051 0.06332 0.06432 0.06701 0.07538 Eigenvalues --- 0.07580 0.08633 0.09921 0.10116 0.10306 Eigenvalues --- 0.11063 0.11477 0.13084 0.15436 0.19819 Eigenvalues --- 0.23058 0.25398 0.26023 0.28075 0.29310 Eigenvalues --- 0.29665 0.32248 0.32272 0.32391 0.32775 Eigenvalues --- 0.33298 0.33557 0.36308 0.36573 0.36778 Eigenvalues --- 0.37202 0.40179 0.45091 0.47611 0.54730 Eigenvalues --- 0.70907 0.94134 1.16894 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.43244 -0.42707 -0.23760 -0.23549 -0.19439 R12 D64 D67 D83 D76 1 -0.16848 -0.16395 0.14914 0.14063 -0.13633 RFO step: Lambda0=1.778255132D-08 Lambda=-9.35909711D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00236815 RMS(Int)= 0.00000462 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63533 -0.00002 0.00000 -0.00038 -0.00038 2.63495 R2 2.63910 0.00022 0.00000 0.00015 0.00015 2.63925 R3 2.07774 -0.00002 0.00000 0.00001 0.00001 2.07775 R4 4.09974 0.00008 0.00000 0.00067 0.00067 4.10041 R5 2.08350 -0.00015 0.00000 -0.00082 -0.00082 2.08269 R6 2.81518 0.00004 0.00000 0.00006 0.00006 2.81524 R7 4.57970 0.00004 0.00000 0.00071 0.00071 4.58041 R8 2.63463 0.00029 0.00000 0.00067 0.00067 2.63530 R9 4.10137 0.00001 0.00000 0.00160 0.00160 4.10298 R10 2.08274 0.00007 0.00000 0.00029 0.00029 2.08303 R11 2.81529 -0.00007 0.00000 -0.00017 -0.00017 2.81512 R12 4.58150 -0.00005 0.00000 -0.00194 -0.00194 4.57956 R13 2.07774 0.00002 0.00000 0.00001 0.00001 2.07776 R14 2.66430 0.00043 0.00000 0.00072 0.00073 2.66502 R15 4.83643 -0.00001 0.00000 -0.00031 -0.00031 4.83612 R16 2.81170 0.00024 0.00000 0.00100 0.00100 2.81270 R17 2.06448 0.00004 0.00000 0.00050 0.00050 2.06498 R18 4.83446 0.00005 0.00000 0.00419 0.00419 4.83864 R19 2.81225 -0.00001 0.00000 -0.00045 -0.00045 2.81180 R20 2.06504 -0.00007 0.00000 -0.00046 -0.00046 2.06458 R21 2.12398 -0.00001 0.00000 0.00017 0.00017 2.12415 R22 2.12823 -0.00001 0.00000 -0.00011 -0.00011 2.12812 R23 2.87655 0.00000 0.00000 -0.00025 -0.00025 2.87630 R24 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R25 2.12816 -0.00001 0.00000 -0.00001 -0.00001 2.12815 R26 2.66361 0.00013 0.00000 0.00030 0.00030 2.66391 R27 2.30638 0.00016 0.00000 0.00007 0.00007 2.30644 R28 2.66398 0.00011 0.00000 -0.00038 -0.00039 2.66359 R29 2.30642 0.00023 0.00000 0.00008 0.00008 2.30650 A1 2.06100 0.00007 0.00000 0.00057 0.00057 2.06158 A2 2.10803 -0.00005 0.00000 -0.00039 -0.00039 2.10764 A3 2.10142 -0.00001 0.00000 -0.00017 -0.00017 2.10125 A4 1.61812 0.00005 0.00000 0.00063 0.00063 1.61875 A5 2.10220 0.00006 0.00000 0.00120 0.00120 2.10339 A6 2.08941 -0.00004 0.00000 -0.00080 -0.00080 2.08860 A7 1.44704 0.00004 0.00000 0.00106 0.00106 1.44811 A8 1.74321 -0.00005 0.00000 -0.00079 -0.00079 1.74242 A9 2.02207 -0.00002 0.00000 -0.00022 -0.00022 2.02185 A10 1.41708 0.00002 0.00000 -0.00024 -0.00024 1.41683 A11 2.20374 -0.00004 0.00000 -0.00078 -0.00078 2.20296 A12 1.61756 0.00006 0.00000 0.00100 0.00100 1.61856 A13 2.10226 0.00009 0.00000 0.00106 0.00106 2.10332 A14 2.08921 -0.00009 0.00000 0.00005 0.00005 2.08926 A15 1.44746 0.00008 0.00000 0.00089 0.00090 1.44835 A16 1.74337 -0.00002 0.00000 -0.00263 -0.00263 1.74073 A17 2.02304 -0.00001 0.00000 -0.00104 -0.00103 2.02200 A18 1.41463 0.00003 0.00000 0.00182 0.00182 1.41645 A19 2.20367 -0.00003 0.00000 -0.00252 -0.00252 2.20115 A20 2.06153 -0.00007 0.00000 0.00016 0.00016 2.06168 A21 2.10109 0.00006 0.00000 0.00030 0.00030 2.10139 A22 2.10790 0.00002 0.00000 -0.00033 -0.00033 2.10757 A23 1.87445 0.00000 0.00000 0.00121 0.00121 1.87565 A24 1.73543 0.00005 0.00000 0.00322 0.00322 1.73865 A25 2.31565 -0.00004 0.00000 0.00107 0.00107 2.31672 A26 1.86661 0.00009 0.00000 0.00094 0.00094 1.86754 A27 2.19900 0.00001 0.00000 -0.00041 -0.00042 2.19858 A28 1.56200 -0.00001 0.00000 0.00200 0.00200 1.56400 A29 1.30422 0.00001 0.00000 0.00005 0.00006 1.30428 A30 2.10322 -0.00012 0.00000 -0.00273 -0.00274 2.10048 A31 1.87572 -0.00003 0.00000 -0.00106 -0.00106 1.87466 A32 1.73648 0.00007 0.00000 0.00206 0.00206 1.73855 A33 2.31707 -0.00002 0.00000 -0.00150 -0.00150 2.31557 A34 1.86769 -0.00005 0.00000 -0.00047 -0.00047 1.86722 A35 2.19827 0.00005 0.00000 0.00084 0.00084 2.19911 A36 1.56325 0.00004 0.00000 0.00153 0.00153 1.56479 A37 1.30335 0.00000 0.00000 -0.00086 -0.00086 1.30249 A38 2.10161 0.00000 0.00000 0.00016 0.00016 2.10177 A39 1.92503 -0.00008 0.00000 -0.00126 -0.00126 1.92377 A40 1.87242 -0.00001 0.00000 0.00104 0.00104 1.87346 A41 1.98059 0.00012 0.00000 0.00082 0.00081 1.98140 A42 1.85510 0.00003 0.00000 -0.00024 -0.00024 1.85486 A43 1.92068 -0.00003 0.00000 -0.00042 -0.00042 1.92026 A44 1.90508 -0.00005 0.00000 0.00005 0.00005 1.90513 A45 1.98122 0.00001 0.00000 0.00008 0.00007 1.98129 A46 1.92399 0.00003 0.00000 0.00039 0.00039 1.92438 A47 1.87311 0.00000 0.00000 -0.00030 -0.00030 1.87281 A48 1.92064 -0.00003 0.00000 -0.00057 -0.00057 1.92007 A49 1.90491 0.00001 0.00000 0.00040 0.00040 1.90531 A50 1.85501 -0.00001 0.00000 0.00002 0.00002 1.85502 A51 1.90334 -0.00006 0.00000 -0.00023 -0.00023 1.90312 A52 2.35319 0.00005 0.00000 0.00075 0.00075 2.35394 A53 2.02665 0.00001 0.00000 -0.00052 -0.00052 2.02613 A54 1.90417 -0.00025 0.00000 -0.00157 -0.00157 1.90260 A55 2.35397 -0.00003 0.00000 -0.00060 -0.00060 2.35337 A56 2.02505 0.00028 0.00000 0.00217 0.00217 2.02722 A57 1.88277 0.00027 0.00000 0.00140 0.00140 1.88417 D1 -1.19687 0.00002 0.00000 0.00056 0.00056 -1.19631 D2 -2.94892 -0.00002 0.00000 0.00031 0.00031 -2.94861 D3 0.60065 -0.00001 0.00000 -0.00013 -0.00013 0.60052 D4 -1.63296 0.00001 0.00000 0.00036 0.00036 -1.63259 D5 1.77468 0.00003 0.00000 0.00059 0.00059 1.77527 D6 0.02264 0.00000 0.00000 0.00034 0.00034 0.02298 D7 -2.71098 0.00000 0.00000 -0.00010 -0.00010 -2.71108 D8 1.33860 0.00003 0.00000 0.00039 0.00039 1.33899 D9 -0.00133 0.00002 0.00000 0.00088 0.00088 -0.00045 D10 2.97124 0.00003 0.00000 0.00165 0.00165 2.97289 D11 -2.97355 0.00001 0.00000 0.00088 0.00088 -2.97267 D12 -0.00098 0.00002 0.00000 0.00165 0.00165 0.00067 D13 1.03801 -0.00001 0.00000 -0.00138 -0.00138 1.03662 D14 2.97893 0.00011 0.00000 0.00130 0.00130 2.98023 D15 -1.07024 0.00003 0.00000 -0.00058 -0.00058 -1.07081 D16 0.87069 0.00015 0.00000 0.00210 0.00210 0.87279 D17 -0.57263 -0.00001 0.00000 -0.00319 -0.00319 -0.57582 D18 -2.73635 0.00000 0.00000 -0.00280 -0.00280 -2.73915 D19 1.53374 0.00000 0.00000 -0.00286 -0.00286 1.53089 D20 1.15347 0.00001 0.00000 -0.00314 -0.00314 1.15034 D21 -1.01025 0.00002 0.00000 -0.00275 -0.00275 -1.01300 D22 -3.02335 0.00002 0.00000 -0.00280 -0.00280 -3.02615 D23 2.95885 -0.00003 0.00000 -0.00394 -0.00394 2.95492 D24 0.79513 -0.00001 0.00000 -0.00355 -0.00355 0.79158 D25 -1.21796 -0.00001 0.00000 -0.00361 -0.00361 -1.22157 D26 1.24304 -0.00001 0.00000 -0.00296 -0.00296 1.24008 D27 -0.92069 0.00001 0.00000 -0.00257 -0.00257 -0.92326 D28 -2.93378 0.00000 0.00000 -0.00263 -0.00263 -2.93641 D29 1.19709 0.00000 0.00000 -0.00076 -0.00076 1.19632 D30 -1.77480 -0.00001 0.00000 -0.00160 -0.00160 -1.77640 D31 2.94677 0.00005 0.00000 0.00173 0.00173 2.94850 D32 -0.02511 0.00003 0.00000 0.00089 0.00090 -0.02422 D33 -0.60025 0.00001 0.00000 0.00170 0.00170 -0.59855 D34 2.71105 0.00000 0.00000 0.00087 0.00087 2.71192 D35 1.63348 -0.00001 0.00000 -0.00072 -0.00072 1.63277 D36 -1.33840 -0.00002 0.00000 -0.00155 -0.00155 -1.33995 D37 -1.03542 0.00001 0.00000 0.00008 0.00008 -1.03534 D38 -2.97834 0.00005 0.00000 0.00009 0.00009 -2.97825 D39 1.07252 -0.00008 0.00000 -0.00006 -0.00006 1.07246 D40 -0.87040 -0.00004 0.00000 -0.00005 -0.00005 -0.87045 D41 2.74062 0.00000 0.00000 -0.00585 -0.00585 2.73477 D42 -1.52920 0.00000 0.00000 -0.00621 -0.00621 -1.53541 D43 0.57650 0.00000 0.00000 -0.00492 -0.00492 0.57158 D44 1.01515 -0.00003 0.00000 -0.00545 -0.00545 1.00970 D45 3.02850 -0.00003 0.00000 -0.00581 -0.00581 3.02269 D46 -1.14897 -0.00002 0.00000 -0.00452 -0.00452 -1.15350 D47 -0.78861 -0.00001 0.00000 -0.00542 -0.00542 -0.79403 D48 1.22475 -0.00001 0.00000 -0.00578 -0.00578 1.21897 D49 -2.95273 -0.00001 0.00000 -0.00449 -0.00449 -2.95722 D50 0.92459 0.00000 0.00000 -0.00525 -0.00525 0.91933 D51 2.93794 -0.00001 0.00000 -0.00562 -0.00562 2.93233 D52 -1.23953 0.00000 0.00000 -0.00433 -0.00433 -1.24386 D53 -0.00154 0.00002 0.00000 0.00088 0.00088 -0.00067 D54 0.00362 0.00007 0.00000 0.00167 0.00167 0.00528 D55 1.85004 0.00006 0.00000 0.00257 0.00257 1.85261 D56 -1.79514 0.00005 0.00000 0.00361 0.00361 -1.79154 D57 -0.00836 -0.00001 0.00000 0.00092 0.00092 -0.00743 D58 -0.00320 0.00004 0.00000 0.00171 0.00171 -0.00148 D59 1.84323 0.00003 0.00000 0.00261 0.00261 1.84584 D60 -1.80195 0.00001 0.00000 0.00365 0.00365 -1.79830 D61 -1.85097 -0.00007 0.00000 -0.00362 -0.00362 -1.85459 D62 -1.84581 -0.00002 0.00000 -0.00283 -0.00283 -1.84864 D63 0.00061 -0.00003 0.00000 -0.00193 -0.00193 -0.00132 D64 2.63862 -0.00005 0.00000 -0.00089 -0.00089 2.63772 D65 1.79131 -0.00002 0.00000 0.00158 0.00158 1.79289 D66 1.79647 0.00004 0.00000 0.00237 0.00237 1.79884 D67 -2.64030 0.00002 0.00000 0.00327 0.00327 -2.63702 D68 -0.00229 0.00001 0.00000 0.00431 0.00431 0.00202 D69 -1.93642 -0.00004 0.00000 -0.00332 -0.00332 -1.93974 D70 1.20707 -0.00002 0.00000 -0.00152 -0.00152 1.20555 D71 0.01069 0.00001 0.00000 -0.00045 -0.00045 0.01024 D72 -3.12900 0.00002 0.00000 0.00134 0.00134 -3.12766 D73 -2.34392 0.00002 0.00000 -0.00273 -0.00274 -2.34666 D74 0.79957 0.00004 0.00000 -0.00094 -0.00094 0.79863 D75 2.68465 0.00000 0.00000 -0.00459 -0.00459 2.68006 D76 -0.45504 0.00001 0.00000 -0.00280 -0.00279 -0.45784 D77 1.93751 0.00002 0.00000 0.00324 0.00324 1.94075 D78 -1.20787 0.00001 0.00000 0.00432 0.00432 -1.20354 D79 -0.01173 0.00004 0.00000 0.00372 0.00372 -0.00801 D80 3.12608 0.00003 0.00000 0.00480 0.00480 3.13088 D81 2.34528 0.00002 0.00000 0.00260 0.00260 2.34788 D82 -0.80010 0.00001 0.00000 0.00368 0.00368 -0.79641 D83 -2.68322 0.00004 0.00000 0.00250 0.00250 -2.68072 D84 0.45459 0.00003 0.00000 0.00358 0.00358 0.45817 D85 -0.00279 -0.00001 0.00000 0.00528 0.00528 0.00250 D86 2.16276 0.00001 0.00000 0.00541 0.00542 2.16818 D87 -2.09113 -0.00002 0.00000 0.00534 0.00535 -2.08579 D88 -2.16927 0.00002 0.00000 0.00667 0.00667 -2.16260 D89 -0.00372 0.00004 0.00000 0.00680 0.00680 0.00308 D90 2.02557 0.00001 0.00000 0.00673 0.00673 2.03230 D91 2.08439 0.00002 0.00000 0.00716 0.00716 2.09156 D92 -2.03325 0.00004 0.00000 0.00729 0.00729 -2.02595 D93 -0.00395 0.00002 0.00000 0.00722 0.00722 0.00327 D94 0.01840 -0.00003 0.00000 -0.00397 -0.00397 0.01443 D95 -3.12020 -0.00003 0.00000 -0.00483 -0.00483 -3.12503 D96 -0.01803 0.00002 0.00000 0.00278 0.00278 -0.01525 D97 3.12207 0.00000 0.00000 0.00136 0.00136 3.12342 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.013383 0.001800 NO RMS Displacement 0.002368 0.001200 NO Predicted change in Energy=-4.675807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815964 -0.681668 1.289338 2 6 0 1.158794 -1.330331 0.103619 3 6 0 1.191091 1.380531 0.132526 4 6 0 0.832317 0.714789 1.304195 5 6 0 -0.634259 -0.648265 -0.910266 6 6 0 -0.617983 0.761842 -0.896351 7 1 0 1.044638 2.469135 0.040132 8 1 0 0.987050 -2.412828 -0.011933 9 6 0 2.212488 0.783369 -0.772649 10 1 0 2.085696 1.179856 -1.816781 11 1 0 3.221578 1.138364 -0.420613 12 6 0 2.195668 -0.738541 -0.787479 13 1 0 2.063594 -1.111529 -1.839554 14 1 0 3.195398 -1.122754 -0.439377 15 1 0 0.389776 -1.241995 2.133905 16 1 0 0.419758 1.266975 2.160811 17 6 0 -0.283284 1.206276 -2.276360 18 6 0 -0.311356 -1.073561 -2.299597 19 8 0 -0.093987 0.071939 -3.091622 20 1 0 -1.204141 1.404329 -0.235101 21 1 0 -1.236899 -1.289602 -0.262506 22 8 0 -0.147590 2.288963 -2.823204 23 8 0 -0.204238 -2.148555 -2.867622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394355 0.000000 3 C 2.394076 2.711209 0.000000 4 C 1.396631 2.393844 1.394540 0.000000 5 C 2.634866 2.169842 2.921529 2.985397 0.000000 6 C 2.986161 2.921312 2.171201 2.635903 1.410269 7 H 3.397111 3.801711 1.102290 2.172709 3.666079 8 H 2.172439 1.102110 3.801588 3.396781 2.559165 9 C 2.889360 2.519096 1.489696 2.494565 3.189432 10 H 3.837377 3.293649 2.154155 3.395252 3.400287 11 H 3.467482 3.259502 2.118369 2.977071 4.277766 12 C 2.493991 1.489759 2.519137 2.888944 2.834028 13 H 3.395781 2.154637 3.295561 3.838572 2.890779 14 H 2.974008 2.117945 3.257416 3.464211 3.887563 15 H 1.099498 2.172845 3.394889 2.171006 3.266212 16 H 2.171094 3.394733 2.172968 1.099502 3.769696 17 C 4.181732 3.765404 2.829643 3.782394 2.329961 18 C 3.782180 2.828907 3.767644 4.182523 1.488417 19 O 4.537482 3.707477 3.709308 4.538117 2.359852 20 H 3.279652 3.629953 2.423398 2.644250 2.234671 21 H 2.644249 2.423851 3.630538 3.279298 1.092740 22 O 5.163921 4.834483 3.369518 4.524783 3.538854 23 O 4.524697 3.369809 4.837590 5.165001 2.503404 6 7 8 9 10 6 C 0.000000 7 H 2.560500 0.000000 8 H 3.665631 4.882580 0.000000 9 C 2.833254 2.205968 3.506573 0.000000 10 H 2.886487 2.488809 4.167958 1.124051 0.000000 11 H 3.887200 2.592741 4.215578 1.126150 1.800343 12 C 3.190554 3.506993 2.205780 1.522075 2.179863 13 H 3.404409 4.170449 2.488479 2.179700 2.291604 14 H 4.278130 4.213949 2.593029 2.170365 2.903565 15 H 3.770066 4.311058 2.516387 3.984022 4.934514 16 H 3.267767 2.516534 4.310868 3.471735 4.313256 17 C 1.487942 2.953697 4.454132 2.944296 2.413292 18 C 2.330627 4.456877 2.951762 3.485620 3.325185 19 O 2.360032 4.104985 4.102096 3.347177 2.757484 20 H 1.092531 2.503313 4.407018 3.513958 3.657202 21 H 2.234556 4.407393 2.504072 4.056566 4.421949 22 O 2.503224 3.106857 5.594416 3.470095 2.688972 23 O 3.539421 5.598016 3.105473 4.338853 4.174492 11 12 13 14 15 11 H 0.000000 12 C 2.170220 0.000000 13 H 2.901092 1.124022 0.000000 14 H 2.261347 1.126168 1.800444 0.000000 15 H 4.495640 3.471196 4.313591 3.808873 0.000000 16 H 3.811888 3.983512 4.935828 4.491766 2.509294 17 C 3.966418 3.484866 3.327290 4.571665 5.088957 18 C 4.572178 2.946847 2.419394 3.969907 4.491759 19 O 4.389137 3.347906 2.761056 4.391099 5.409860 20 H 4.437583 4.056565 4.425145 5.077777 3.893044 21 H 5.079177 3.515933 3.662246 4.438962 2.896744 22 O 4.295069 4.335991 4.173757 5.338353 6.109776 23 O 5.341152 3.474864 2.697297 4.301879 5.117614 16 17 18 19 20 16 H 0.000000 17 C 4.492932 0.000000 18 C 5.089978 2.280129 0.000000 19 O 5.411108 1.409683 1.409512 0.000000 20 H 2.897638 2.248097 3.346513 3.341768 0.000000 21 H 3.892694 3.345803 2.247898 3.341248 2.694269 22 O 5.119252 1.220517 3.406986 2.233857 2.932091 23 O 6.110675 3.407453 1.220548 2.234486 4.533537 21 22 23 21 H 0.000000 22 O 4.533200 0.000000 23 O 2.931009 4.438103 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306018 0.701138 -0.662859 2 6 0 1.369241 1.356212 0.135611 3 6 0 1.372728 -1.354994 0.132686 4 6 0 2.307668 -0.695491 -0.664612 5 6 0 -0.292560 0.705596 -1.098622 6 6 0 -0.291984 -0.704672 -1.100168 7 1 0 1.214511 -2.440820 0.027848 8 1 0 1.208460 2.441753 0.033645 9 6 0 0.966416 -0.762353 1.437632 10 1 0 -0.044859 -1.147775 1.741380 11 1 0 1.691991 -1.132983 2.215057 12 6 0 0.966269 0.759720 1.439908 13 1 0 -0.044183 1.143819 1.747933 14 1 0 1.694279 1.128362 2.216026 15 1 0 2.913192 1.259033 -1.390176 16 1 0 2.916593 -1.250257 -1.392863 17 6 0 -1.424222 -1.140709 -0.238844 18 6 0 -1.426540 1.139418 -0.237650 19 8 0 -2.077963 -0.001471 0.272982 20 1 0 0.066850 -1.345812 -1.908748 21 1 0 0.064325 1.348456 -1.906982 22 8 0 -1.883687 -2.220000 0.098329 23 8 0 -1.888271 2.218100 0.098487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200073 0.8806902 0.6752314 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 470.5419783352 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=899367. SCF Done: E(RAM1) = -0.504185657666E-01 A.U. after 13 cycles Convg = 0.6201D-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 6 -0.000128452 -0.000085934 0.000039474 2 6 0.000018555 0.000072605 -0.000122590 3 6 -0.000121790 -0.000138770 0.000097870 4 6 0.000095460 0.000281478 -0.000157996 5 6 -0.000151115 -0.000045183 0.000023859 6 6 0.000106972 -0.000237039 0.000143803 7 1 0.000012321 -0.000044225 0.000058140 8 1 -0.000017703 -0.000094134 0.000043148 9 6 0.000046033 0.000008740 -0.000017791 10 1 0.000052721 -0.000001770 -0.000005916 11 1 -0.000008302 0.000002477 0.000027334 12 6 0.000007771 0.000012320 -0.000058319 13 1 -0.000047725 -0.000010954 0.000010218 14 1 0.000008219 0.000014816 -0.000003184 15 1 0.000019531 0.000000033 0.000019389 16 1 0.000004480 -0.000009887 -0.000003872 17 6 -0.000055007 -0.000100998 -0.000058177 18 6 -0.000045751 0.000196662 0.000241863 19 8 0.000131465 -0.000079100 -0.000268632 20 1 -0.000026379 -0.000014138 0.000009307 21 1 0.000082797 0.000074711 0.000006489 22 8 -0.000019526 0.000039448 -0.000022737 23 8 0.000035425 0.000158843 -0.000001679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281478 RMS 0.000093311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000227094 RMS 0.000046513 Search for a saddle point. Step number 54 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 27 28 29 32 33 34 37 43 44 52 53 54 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 0 0 Eigenvalues --- -0.05075 -0.00020 0.00201 0.00589 0.00646 Eigenvalues --- 0.00808 0.00935 0.01014 0.01123 0.01290 Eigenvalues --- 0.01604 0.01656 0.01865 0.02149 0.02363 Eigenvalues --- 0.02462 0.02605 0.02951 0.03255 0.03367 Eigenvalues --- 0.03530 0.03818 0.05002 0.05139 0.05692 Eigenvalues --- 0.06064 0.06334 0.06431 0.06703 0.07547 Eigenvalues --- 0.07582 0.08658 0.09925 0.10119 0.10307 Eigenvalues --- 0.11065 0.11628 0.13103 0.15467 0.19878 Eigenvalues --- 0.23176 0.25428 0.26027 0.28097 0.29377 Eigenvalues --- 0.29680 0.32255 0.32282 0.32399 0.32794 Eigenvalues --- 0.33311 0.33661 0.36320 0.36574 0.36800 Eigenvalues --- 0.37250 0.40247 0.45138 0.47727 0.54866 Eigenvalues --- 0.70938 0.94368 1.16925 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43228 0.42754 0.23779 0.23622 0.19406 R12 D64 D67 D83 D76 1 0.17143 0.16503 -0.15007 -0.14200 0.13683 RFO step: Lambda0=6.849619032D-10 Lambda=-2.02598028D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05755141 RMS(Int)= 0.00199738 Iteration 2 RMS(Cart)= 0.00238244 RMS(Int)= 0.00048669 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00048669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63495 0.00005 0.00000 -0.00189 -0.00164 2.63331 R2 2.63925 0.00009 0.00000 0.00171 0.00210 2.64136 R3 2.07775 0.00001 0.00000 -0.00012 -0.00012 2.07763 R4 4.10041 -0.00004 0.00000 -0.03068 -0.03103 4.06937 R5 2.08269 0.00007 0.00000 0.00412 0.00451 2.08720 R6 2.81524 0.00001 0.00000 0.00211 0.00214 2.81737 R7 4.58041 -0.00004 0.00000 -0.03198 -0.03182 4.54859 R8 2.63530 -0.00022 0.00000 -0.00609 -0.00597 2.62933 R9 4.10298 -0.00001 0.00000 0.03224 0.03178 4.13476 R10 2.08303 -0.00005 0.00000 0.00051 0.00089 2.08392 R11 2.81512 0.00005 0.00000 -0.00072 -0.00090 2.81422 R12 4.57956 0.00000 0.00000 0.04495 0.04505 4.62461 R13 2.07776 -0.00001 0.00000 0.00054 0.00054 2.07830 R14 2.66502 -0.00021 0.00000 -0.00397 -0.00435 2.66068 R15 4.83612 0.00002 0.00000 -0.04064 -0.04070 4.79542 R16 2.81270 -0.00010 0.00000 -0.00634 -0.00646 2.80624 R17 2.06498 -0.00006 0.00000 -0.00414 -0.00402 2.06096 R18 4.83864 0.00000 0.00000 0.05972 0.05965 4.89829 R19 2.81180 0.00016 0.00000 0.00466 0.00467 2.81647 R20 2.06458 0.00002 0.00000 -0.00086 -0.00066 2.06392 R21 2.12415 0.00000 0.00000 0.00105 0.00105 2.12519 R22 2.12812 0.00000 0.00000 -0.00076 -0.00076 2.12736 R23 2.87630 -0.00002 0.00000 -0.00040 -0.00058 2.87572 R24 2.12409 0.00000 0.00000 -0.00077 -0.00077 2.12332 R25 2.12815 0.00000 0.00000 0.00077 0.00077 2.12892 R26 2.66391 0.00000 0.00000 -0.00053 -0.00035 2.66356 R27 2.30644 0.00004 0.00000 -0.00042 -0.00042 2.30603 R28 2.66359 -0.00001 0.00000 0.00075 0.00086 2.66445 R29 2.30650 -0.00014 0.00000 0.00077 0.00077 2.30727 A1 2.06158 -0.00005 0.00000 -0.00569 -0.00631 2.05527 A2 2.10764 0.00003 0.00000 0.00603 0.00632 2.11396 A3 2.10125 0.00002 0.00000 0.00107 0.00138 2.10263 A4 1.61875 -0.00003 0.00000 0.00691 0.00703 1.62579 A5 2.10339 -0.00004 0.00000 -0.00193 -0.00150 2.10189 A6 2.08860 0.00002 0.00000 -0.01241 -0.01332 2.07528 A7 1.44811 -0.00002 0.00000 0.01987 0.02027 1.46838 A8 1.74242 0.00001 0.00000 0.02302 0.02287 1.76529 A9 2.02185 0.00003 0.00000 0.00586 0.00612 2.02797 A10 1.41683 0.00000 0.00000 -0.02260 -0.02251 1.39433 A11 2.20296 0.00000 0.00000 0.02302 0.02268 2.22564 A12 1.61856 -0.00001 0.00000 -0.00910 -0.00886 1.60970 A13 2.10332 -0.00007 0.00000 -0.01012 -0.00967 2.09365 A14 2.08926 0.00006 0.00000 0.02153 0.02062 2.10987 A15 1.44835 -0.00003 0.00000 -0.02327 -0.02277 1.42558 A16 1.74073 0.00000 0.00000 -0.02558 -0.02581 1.71492 A17 2.02200 0.00000 0.00000 -0.00460 -0.00421 2.01779 A18 1.41645 0.00001 0.00000 0.03009 0.03022 1.44668 A19 2.20115 0.00000 0.00000 -0.02838 -0.02873 2.17242 A20 2.06168 0.00001 0.00000 0.00329 0.00257 2.06425 A21 2.10139 -0.00001 0.00000 -0.00436 -0.00398 2.09741 A22 2.10757 0.00000 0.00000 0.00095 0.00129 2.10886 A23 1.87565 0.00001 0.00000 0.01315 0.01255 1.88820 A24 1.73865 -0.00002 0.00000 -0.00398 -0.00359 1.73506 A25 2.31672 0.00002 0.00000 0.01884 0.01797 2.33469 A26 1.86754 -0.00006 0.00000 -0.00895 -0.00928 1.85826 A27 2.19858 0.00000 0.00000 -0.00420 -0.00369 2.19489 A28 1.56400 0.00002 0.00000 0.01191 0.01256 1.57655 A29 1.30428 -0.00001 0.00000 -0.01722 -0.01708 1.28720 A30 2.10048 0.00007 0.00000 0.00983 0.00967 2.11015 A31 1.87466 0.00003 0.00000 -0.01418 -0.01480 1.85987 A32 1.73855 -0.00001 0.00000 0.00362 0.00381 1.74236 A33 2.31557 0.00001 0.00000 -0.02114 -0.02191 2.29367 A34 1.86722 0.00000 0.00000 0.00307 0.00272 1.86994 A35 2.19911 -0.00002 0.00000 -0.00003 0.00039 2.19950 A36 1.56479 0.00001 0.00000 -0.00599 -0.00563 1.55916 A37 1.30249 0.00000 0.00000 0.02286 0.02304 1.32553 A38 2.10177 0.00001 0.00000 -0.00265 -0.00261 2.09917 A39 1.92377 0.00003 0.00000 0.00222 0.00298 1.92675 A40 1.87346 0.00000 0.00000 0.00898 0.00993 1.88339 A41 1.98140 -0.00003 0.00000 -0.00413 -0.00700 1.97440 A42 1.85486 -0.00001 0.00000 -0.00995 -0.01044 1.84442 A43 1.92026 -0.00001 0.00000 -0.00225 -0.00151 1.91875 A44 1.90513 0.00002 0.00000 0.00502 0.00608 1.91121 A45 1.98129 -0.00001 0.00000 0.00093 -0.00199 1.97930 A46 1.92438 -0.00002 0.00000 -0.00273 -0.00168 1.92270 A47 1.87281 0.00001 0.00000 -0.00938 -0.00872 1.86409 A48 1.92007 0.00002 0.00000 0.00680 0.00747 1.92754 A49 1.90531 -0.00001 0.00000 -0.00570 -0.00464 1.90067 A50 1.85502 0.00001 0.00000 0.01026 0.00979 1.86481 A51 1.90312 0.00007 0.00000 0.00354 0.00330 1.90642 A52 2.35394 -0.00004 0.00000 -0.00014 -0.00002 2.35392 A53 2.02613 -0.00003 0.00000 -0.00339 -0.00328 2.02285 A54 1.90260 0.00022 0.00000 0.01579 0.01539 1.91799 A55 2.35337 -0.00001 0.00000 -0.00267 -0.00248 2.35089 A56 2.02722 -0.00021 0.00000 -0.01310 -0.01291 2.01430 A57 1.88417 -0.00023 0.00000 -0.01314 -0.01331 1.87086 D1 -1.19631 -0.00001 0.00000 -0.01480 -0.01481 -1.21112 D2 -2.94861 0.00000 0.00000 -0.00857 -0.00876 -2.95736 D3 0.60052 -0.00001 0.00000 0.01390 0.01338 0.61391 D4 -1.63259 0.00000 0.00000 -0.02228 -0.02221 -1.65481 D5 1.77527 0.00000 0.00000 -0.00537 -0.00525 1.77002 D6 0.02298 0.00001 0.00000 0.00085 0.00081 0.02378 D7 -2.71108 0.00000 0.00000 0.02333 0.02295 -2.68813 D8 1.33899 0.00001 0.00000 -0.01286 -0.01265 1.32634 D9 -0.00045 0.00001 0.00000 0.02369 0.02373 0.02329 D10 2.97289 0.00000 0.00000 0.02293 0.02306 2.99595 D11 -2.97267 0.00000 0.00000 0.01379 0.01373 -2.95895 D12 0.00067 -0.00001 0.00000 0.01303 0.01305 0.01372 D13 1.03662 0.00001 0.00000 -0.03629 -0.03618 1.00044 D14 2.98023 -0.00007 0.00000 -0.04366 -0.04398 2.93625 D15 -1.07081 0.00000 0.00000 -0.02879 -0.02803 -1.09885 D16 0.87279 -0.00008 0.00000 -0.03617 -0.03584 0.83695 D17 -0.57582 0.00001 0.00000 -0.10326 -0.10336 -0.67918 D18 -2.73915 0.00001 0.00000 -0.11079 -0.11044 -2.84959 D19 1.53089 0.00000 0.00000 -0.11632 -0.11632 1.41456 D20 1.15034 -0.00001 0.00000 -0.08449 -0.08510 1.06524 D21 -1.01300 -0.00001 0.00000 -0.09201 -0.09217 -1.10517 D22 -3.02615 -0.00002 0.00000 -0.09754 -0.09805 -3.12420 D23 2.95492 0.00002 0.00000 -0.08029 -0.08066 2.87426 D24 0.79158 0.00001 0.00000 -0.08781 -0.08773 0.70385 D25 -1.22157 0.00001 0.00000 -0.09335 -0.09361 -1.31518 D26 1.24008 -0.00001 0.00000 -0.06767 -0.06807 1.17201 D27 -0.92326 -0.00001 0.00000 -0.07519 -0.07514 -0.99840 D28 -2.93641 -0.00002 0.00000 -0.08073 -0.08102 -3.01743 D29 1.19632 -0.00002 0.00000 -0.01163 -0.01174 1.18458 D30 -1.77640 -0.00001 0.00000 -0.01033 -0.01053 -1.78693 D31 2.94850 0.00000 0.00000 0.00152 0.00175 2.95025 D32 -0.02422 0.00001 0.00000 0.00281 0.00296 -0.02126 D33 -0.59855 -0.00002 0.00000 0.01974 0.02039 -0.57816 D34 2.71192 -0.00001 0.00000 0.02103 0.02160 2.73352 D35 1.63277 -0.00002 0.00000 -0.02234 -0.02257 1.61020 D36 -1.33995 -0.00001 0.00000 -0.02104 -0.02136 -1.36131 D37 -1.03534 -0.00004 0.00000 -0.03998 -0.04018 -1.07552 D38 -2.97825 -0.00004 0.00000 -0.04048 -0.04016 -3.01842 D39 1.07246 0.00002 0.00000 -0.02399 -0.02475 1.04771 D40 -0.87045 0.00002 0.00000 -0.02448 -0.02473 -0.89518 D41 2.73477 0.00002 0.00000 -0.11306 -0.11366 2.62112 D42 -1.53541 0.00002 0.00000 -0.11872 -0.11895 -1.65436 D43 0.57158 0.00003 0.00000 -0.10877 -0.10882 0.46277 D44 1.00970 0.00001 0.00000 -0.09252 -0.09237 0.91733 D45 3.02269 0.00001 0.00000 -0.09818 -0.09766 2.92503 D46 -1.15350 0.00002 0.00000 -0.08823 -0.08753 -1.24103 D47 -0.79403 -0.00001 0.00000 -0.09727 -0.09734 -0.89137 D48 1.21897 -0.00001 0.00000 -0.10293 -0.10263 1.11633 D49 -2.95722 0.00000 0.00000 -0.09298 -0.09250 -3.04972 D50 0.91933 0.00001 0.00000 -0.07654 -0.07663 0.84271 D51 2.93233 0.00001 0.00000 -0.08220 -0.08192 2.85041 D52 -1.24386 0.00002 0.00000 -0.07225 -0.07179 -1.31565 D53 -0.00067 -0.00001 0.00000 0.04723 0.04716 0.04650 D54 0.00528 -0.00003 0.00000 0.06466 0.06435 0.06963 D55 1.85261 -0.00001 0.00000 0.04678 0.04651 1.89912 D56 -1.79154 -0.00003 0.00000 0.04692 0.04686 -1.74467 D57 -0.00743 0.00001 0.00000 0.06922 0.06947 0.06204 D58 -0.00148 -0.00001 0.00000 0.08665 0.08666 0.08517 D59 1.84584 0.00001 0.00000 0.06877 0.06882 1.91466 D60 -1.79830 -0.00001 0.00000 0.06891 0.06917 -1.72913 D61 -1.85459 0.00003 0.00000 0.05005 0.05002 -1.80457 D62 -1.84864 0.00002 0.00000 0.06747 0.06721 -1.78144 D63 -0.00132 0.00003 0.00000 0.04959 0.04937 0.04805 D64 2.63772 0.00002 0.00000 0.04973 0.04972 2.68744 D65 1.79289 0.00000 0.00000 0.05393 0.05388 1.84676 D66 1.79884 -0.00001 0.00000 0.07136 0.07106 1.86990 D67 -2.63702 0.00000 0.00000 0.05348 0.05323 -2.58380 D68 0.00202 -0.00001 0.00000 0.05362 0.05358 0.05559 D69 -1.93974 0.00001 0.00000 -0.06043 -0.06016 -1.99990 D70 1.20555 0.00000 0.00000 -0.06773 -0.06745 1.13810 D71 0.01024 -0.00001 0.00000 -0.05041 -0.05073 -0.04049 D72 -3.12766 -0.00002 0.00000 -0.05770 -0.05802 3.09751 D73 -2.34666 -0.00002 0.00000 -0.07331 -0.07284 -2.41950 D74 0.79863 -0.00003 0.00000 -0.08060 -0.08012 0.71851 D75 2.68006 -0.00001 0.00000 -0.05848 -0.05862 2.62144 D76 -0.45784 -0.00001 0.00000 -0.06578 -0.06591 -0.52375 D77 1.94075 -0.00002 0.00000 -0.04643 -0.04706 1.89369 D78 -1.20354 0.00000 0.00000 -0.04043 -0.04078 -1.24432 D79 -0.00801 -0.00004 0.00000 -0.03335 -0.03328 -0.04129 D80 3.13088 -0.00002 0.00000 -0.02735 -0.02700 3.10388 D81 2.34788 -0.00003 0.00000 -0.05797 -0.05862 2.28926 D82 -0.79641 -0.00001 0.00000 -0.05197 -0.05234 -0.84876 D83 -2.68072 -0.00002 0.00000 -0.03426 -0.03452 -2.71523 D84 0.45817 0.00000 0.00000 -0.02826 -0.02824 0.42993 D85 0.00250 0.00000 0.00000 0.14105 0.14076 0.14326 D86 2.16818 -0.00002 0.00000 0.14339 0.14286 2.31104 D87 -2.08579 0.00000 0.00000 0.15633 0.15625 -1.92954 D88 -2.16260 -0.00001 0.00000 0.14290 0.14312 -2.01948 D89 0.00308 -0.00003 0.00000 0.14524 0.14522 0.14830 D90 2.03230 -0.00001 0.00000 0.15817 0.15860 2.19090 D91 2.09156 -0.00001 0.00000 0.15328 0.15306 2.24462 D92 -2.02595 -0.00003 0.00000 0.15562 0.15516 -1.87079 D93 0.00327 -0.00001 0.00000 0.16855 0.16854 0.17182 D94 0.01443 0.00003 0.00000 0.00146 0.00124 0.01567 D95 -3.12503 0.00002 0.00000 -0.00328 -0.00371 -3.12874 D96 -0.01525 -0.00001 0.00000 0.02944 0.02987 0.01462 D97 3.12342 -0.00001 0.00000 0.03521 0.03561 -3.12415 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.298068 0.001800 NO RMS Displacement 0.057576 0.001200 NO Predicted change in Energy=-6.173052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793847 -0.683743 1.290555 2 6 0 1.133390 -1.339192 0.108649 3 6 0 1.217267 1.365419 0.127077 4 6 0 0.852474 0.712736 1.300481 5 6 0 -0.624489 -0.642933 -0.922028 6 6 0 -0.628816 0.764461 -0.882011 7 1 0 1.099527 2.458854 0.045713 8 1 0 0.938846 -2.420225 -0.007278 9 6 0 2.188469 0.750342 -0.819611 10 1 0 1.971780 1.080167 -1.872700 11 1 0 3.210849 1.155112 -0.578344 12 6 0 2.213501 -0.769467 -0.746642 13 1 0 2.165172 -1.212683 -1.778017 14 1 0 3.192686 -1.097101 -0.296055 15 1 0 0.348774 -1.229104 2.135094 16 1 0 0.464252 1.276174 2.161498 17 6 0 -0.332364 1.244008 -2.261676 18 6 0 -0.258880 -1.023542 -2.310082 19 8 0 -0.100463 0.134209 -3.099081 20 1 0 -1.208490 1.385744 -0.195827 21 1 0 -1.237638 -1.299963 -0.304128 22 8 0 -0.248804 2.339373 -2.793011 23 8 0 -0.070816 -2.081909 -2.889069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393487 0.000000 3 C 2.394167 2.705975 0.000000 4 C 1.397745 2.389516 1.391383 0.000000 5 C 2.628473 2.153419 2.919960 2.993126 0.000000 6 C 2.973434 2.917557 2.188020 2.638212 1.407970 7 H 3.393964 3.798718 1.102761 2.164348 3.678292 8 H 2.172732 1.104499 3.798246 3.396047 2.537627 9 C 2.907641 2.518137 1.489219 2.506210 3.140771 10 H 3.808555 3.237582 2.156331 3.384808 3.257831 11 H 3.565961 3.318034 2.125139 3.047558 4.249813 12 C 2.484540 1.490888 2.512689 2.870545 2.846219 13 H 3.402417 2.154086 3.342830 3.861031 2.973137 14 H 2.905619 2.112603 3.185173 3.361700 3.894732 15 H 1.099433 2.175826 3.393813 2.172794 3.261416 16 H 2.169897 3.391471 2.171144 1.099787 3.791631 17 C 4.195584 3.799973 2.849954 3.791444 2.332496 18 C 3.766734 2.808614 3.718318 4.157636 1.485001 19 O 4.553871 3.739363 3.695996 4.538604 2.370255 20 H 3.240596 3.605882 2.447238 2.634283 2.232477 21 H 2.655122 2.407010 3.649213 3.315764 1.090615 22 O 5.186701 4.884867 3.409525 4.540422 3.540602 23 O 4.491299 3.314824 4.758189 5.120042 2.499291 6 7 8 9 10 6 C 0.000000 7 H 2.592066 0.000000 8 H 3.655810 4.882011 0.000000 9 C 2.818012 2.203087 3.503418 0.000000 10 H 2.800757 2.518315 4.098718 1.124604 0.000000 11 H 3.871415 2.558685 4.274477 1.125748 1.793395 12 C 3.232650 3.505826 2.212782 1.521766 2.178894 13 H 3.538120 4.235772 2.469321 2.184617 2.302938 14 H 4.290995 4.140402 2.629418 2.166935 2.952442 15 H 3.746052 4.304669 2.521252 4.004119 4.901968 16 H 3.274079 2.505764 4.311867 3.483739 4.311127 17 C 1.490411 2.974930 4.486077 2.945821 2.342483 18 C 2.318016 4.418384 2.947571 3.370117 3.097215 19 O 2.364693 4.090681 4.143011 3.288588 2.587091 20 H 1.092182 2.556726 4.374014 3.511720 3.608240 21 H 2.228556 4.439981 2.465804 4.025877 4.292528 22 O 2.505330 3.144936 5.641328 3.515626 2.713589 23 O 3.527247 5.531833 3.072229 4.172370 3.899222 11 12 13 14 15 11 H 0.000000 12 C 2.174175 0.000000 13 H 2.852913 1.123615 0.000000 14 H 2.269908 1.126577 1.807029 0.000000 15 H 4.608547 3.463073 4.314164 3.743761 0.000000 16 H 3.881390 3.962550 4.960576 4.372225 2.508077 17 C 3.923757 3.582016 3.536515 4.665879 5.090365 18 C 4.447974 2.936251 2.488955 3.996877 4.491224 19 O 4.284991 3.421261 2.948292 4.496432 5.427432 20 H 4.441854 4.081464 4.542768 5.054197 3.833496 21 H 5.088382 3.519603 3.709323 4.434973 2.910589 22 O 4.275093 4.462673 4.413002 5.466990 6.113701 23 O 5.156267 3.395674 2.643791 4.282991 5.113272 16 17 18 19 20 16 H 0.000000 17 C 4.494453 0.000000 18 C 5.080024 2.269256 0.000000 19 O 5.412641 1.409495 1.409965 0.000000 20 H 2.892586 2.248426 3.343126 3.350067 0.000000 21 H 3.951231 3.335161 2.249050 3.340925 2.688048 22 O 5.117226 1.220297 3.397428 2.231240 2.928442 23 O 6.088617 3.394665 1.220957 2.226244 4.535689 21 22 23 21 H 0.000000 22 O 4.518528 0.000000 23 O 2.941910 4.425905 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341240 0.519377 -0.715405 2 6 0 1.453274 1.287786 0.034842 3 6 0 1.285171 -1.405153 0.240073 4 6 0 2.260984 -0.870908 -0.595581 5 6 0 -0.250512 0.668112 -1.127194 6 6 0 -0.329558 -0.736722 -1.076469 7 1 0 1.075174 -2.487543 0.219740 8 1 0 1.356653 2.372212 -0.151174 9 6 0 0.862719 -0.690583 1.476478 10 1 0 -0.211391 -0.922607 1.715612 11 1 0 1.461590 -1.102472 2.336136 12 6 0 1.062211 0.815789 1.393899 13 1 0 0.138182 1.353518 1.739630 14 1 0 1.893765 1.112674 2.093579 15 1 0 2.976196 0.976691 -1.487705 16 1 0 2.844204 -1.518145 -1.266750 17 6 0 -1.506955 -1.080103 -0.229622 18 6 0 -1.338170 1.182704 -0.256893 19 8 0 -2.087406 0.106683 0.261594 20 1 0 0.012495 -1.427648 -1.850086 21 1 0 0.119157 1.255678 -1.968354 22 8 0 -2.046347 -2.119306 0.114233 23 8 0 -1.704803 2.293353 0.093498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259065 0.8809020 0.6771183 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 470.8387169895 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=899367. SCF Done: E(RAM1) = -0.496551451585E-01 A.U. after 15 cycles Convg = 0.6365D-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 6 0.000026674 0.001236345 0.001363145 2 6 0.000954793 -0.002918234 0.000143641 3 6 -0.000185887 0.002859209 -0.001695139 4 6 -0.000208611 -0.001332249 0.001539395 5 6 0.001300867 0.002298646 -0.000680534 6 6 -0.001711938 0.003761157 -0.001064499 7 1 -0.000519205 -0.000087653 -0.000623665 8 1 0.000835071 0.001343718 -0.000100527 9 6 0.000194427 -0.000771290 0.000274928 10 1 0.000520731 0.000273531 0.000234942 11 1 -0.000011156 -0.000564901 0.000905206 12 6 -0.000264736 -0.000650254 0.000063400 13 1 -0.000077669 0.000760003 -0.000026615 14 1 0.000156009 -0.000475949 -0.000828906 15 1 -0.000137089 0.000028923 -0.000287349 16 1 0.000013921 0.000219470 -0.000217686 17 6 0.000896612 0.001542001 0.001195282 18 6 0.000285863 -0.005850238 -0.006191771 19 8 -0.000904891 0.000087595 0.004799334 20 1 0.000257069 0.000261695 0.000071833 21 1 -0.000557422 -0.001515269 0.000693879 22 8 -0.000414007 0.001078693 0.000274783 23 8 -0.000449427 -0.001584950 0.000156922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006191771 RMS 0.001569148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004404736 RMS 0.000816845 Search for a saddle point. Step number 55 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 30 32 45 54 55 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 0 0 0 Eigenvalues --- -0.05079 0.00080 0.00172 0.00618 0.00659 Eigenvalues --- 0.00815 0.00936 0.00991 0.01114 0.01302 Eigenvalues --- 0.01607 0.01655 0.01866 0.02161 0.02364 Eigenvalues --- 0.02466 0.02615 0.02967 0.03257 0.03367 Eigenvalues --- 0.03527 0.03820 0.05007 0.05146 0.05711 Eigenvalues --- 0.06070 0.06336 0.06431 0.06708 0.07543 Eigenvalues --- 0.07565 0.08681 0.09936 0.10134 0.10298 Eigenvalues --- 0.11041 0.11707 0.13146 0.15447 0.19935 Eigenvalues --- 0.23372 0.25446 0.25986 0.28097 0.29396 Eigenvalues --- 0.29666 0.32261 0.32297 0.32411 0.32793 Eigenvalues --- 0.33311 0.33734 0.36318 0.36562 0.36823 Eigenvalues --- 0.37276 0.40310 0.45206 0.47908 0.55016 Eigenvalues --- 0.71023 0.94467 1.16935 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.43634 0.42481 0.24077 0.23935 0.19872 R12 D64 D67 D83 D75 1 0.16906 0.16306 -0.14895 -0.13760 0.13430 RFO step: Lambda0=5.792852844D-07 Lambda=-1.14951987D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03367258 RMS(Int)= 0.00073207 Iteration 2 RMS(Cart)= 0.00086338 RMS(Int)= 0.00018664 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 0.00174 0.00000 0.00362 0.00370 2.63700 R2 2.64136 0.00010 0.00000 -0.00198 -0.00190 2.63946 R3 2.07763 -0.00018 0.00000 -0.00014 -0.00014 2.07749 R4 4.06937 0.00082 0.00000 0.02072 0.02071 4.09008 R5 2.08720 -0.00127 0.00000 -0.00478 -0.00470 2.08250 R6 2.81737 0.00018 0.00000 -0.00200 -0.00198 2.81539 R7 4.54859 0.00063 0.00000 0.01515 0.01519 4.56378 R8 2.62933 0.00159 0.00000 0.00527 0.00527 2.63460 R9 4.13476 0.00026 0.00000 -0.01945 -0.01956 4.11520 R10 2.08392 0.00017 0.00000 -0.00118 -0.00108 2.08283 R11 2.81422 0.00051 0.00000 0.00115 0.00107 2.81528 R12 4.62461 -0.00002 0.00000 -0.02777 -0.02777 4.59684 R13 2.07830 -0.00006 0.00000 -0.00044 -0.00044 2.07786 R14 2.66068 0.00390 0.00000 0.00476 0.00464 2.66532 R15 4.79542 0.00001 0.00000 0.02520 0.02518 4.82060 R16 2.80624 0.00334 0.00000 0.00839 0.00832 2.81457 R17 2.06096 0.00119 0.00000 0.00417 0.00419 2.06515 R18 4.89829 -0.00024 0.00000 -0.04141 -0.04145 4.85684 R19 2.81647 -0.00249 0.00000 -0.00580 -0.00580 2.81067 R20 2.06392 -0.00005 0.00000 0.00011 0.00020 2.06412 R21 2.12519 -0.00024 0.00000 -0.00085 -0.00085 2.12434 R22 2.12736 -0.00002 0.00000 0.00047 0.00047 2.12782 R23 2.87572 0.00055 0.00000 0.00041 0.00034 2.87606 R24 2.12332 -0.00027 0.00000 0.00018 0.00018 2.12350 R25 2.12892 -0.00006 0.00000 -0.00048 -0.00048 2.12844 R26 2.66356 0.00131 0.00000 0.00048 0.00058 2.66414 R27 2.30603 0.00082 0.00000 0.00013 0.00013 2.30615 R28 2.66445 0.00021 0.00000 -0.00162 -0.00155 2.66290 R29 2.30727 0.00123 0.00000 -0.00085 -0.00085 2.30643 A1 2.05527 0.00032 0.00000 0.00477 0.00456 2.05983 A2 2.11396 -0.00027 0.00000 -0.00509 -0.00499 2.10897 A3 2.10263 -0.00006 0.00000 -0.00070 -0.00059 2.10204 A4 1.62579 -0.00002 0.00000 -0.00359 -0.00347 1.62232 A5 2.10189 0.00076 0.00000 0.00231 0.00243 2.10432 A6 2.07528 -0.00040 0.00000 0.00763 0.00727 2.08255 A7 1.46838 -0.00002 0.00000 -0.00883 -0.00865 1.45973 A8 1.76529 0.00006 0.00000 -0.01520 -0.01525 1.75004 A9 2.02797 -0.00035 0.00000 -0.00422 -0.00409 2.02388 A10 1.39433 0.00005 0.00000 0.01091 0.01090 1.40522 A11 2.22564 0.00030 0.00000 -0.01479 -0.01487 2.21077 A12 1.60970 0.00014 0.00000 0.00343 0.00363 1.61332 A13 2.09365 0.00057 0.00000 0.00765 0.00773 2.10137 A14 2.10987 -0.00093 0.00000 -0.01490 -0.01520 2.09467 A15 1.42558 0.00029 0.00000 0.00894 0.00915 1.43473 A16 1.71492 0.00026 0.00000 0.02014 0.01999 1.73491 A17 2.01779 0.00032 0.00000 0.00326 0.00346 2.02125 A18 1.44668 -0.00023 0.00000 -0.01782 -0.01778 1.42890 A19 2.17242 0.00029 0.00000 0.02270 0.02257 2.19499 A20 2.06425 0.00015 0.00000 -0.00078 -0.00107 2.06318 A21 2.09741 0.00027 0.00000 0.00337 0.00353 2.10094 A22 2.10886 -0.00040 0.00000 -0.00261 -0.00247 2.10639 A23 1.88820 -0.00002 0.00000 -0.00578 -0.00597 1.88223 A24 1.73506 0.00016 0.00000 0.00873 0.00892 1.74398 A25 2.33469 -0.00031 0.00000 -0.00948 -0.00969 2.32500 A26 1.85826 0.00140 0.00000 0.00862 0.00842 1.86668 A27 2.19489 -0.00012 0.00000 0.00121 0.00141 2.19630 A28 1.57655 -0.00051 0.00000 -0.00105 -0.00072 1.57583 A29 1.28720 0.00006 0.00000 0.00525 0.00524 1.29244 A30 2.11015 -0.00124 0.00000 -0.01013 -0.01013 2.10002 A31 1.85987 -0.00036 0.00000 0.00795 0.00780 1.86766 A32 1.74236 0.00021 0.00000 -0.00722 -0.00717 1.73519 A33 2.29367 -0.00029 0.00000 0.01272 0.01258 2.30624 A34 1.86994 0.00004 0.00000 -0.00188 -0.00207 1.86787 A35 2.19950 0.00044 0.00000 0.00121 0.00136 2.20086 A36 1.55916 -0.00006 0.00000 -0.00423 -0.00411 1.55504 A37 1.32553 -0.00009 0.00000 -0.01137 -0.01133 1.31420 A38 2.09917 -0.00035 0.00000 0.00326 0.00334 2.10250 A39 1.92675 -0.00030 0.00000 -0.00344 -0.00316 1.92359 A40 1.88339 -0.00026 0.00000 -0.00736 -0.00694 1.87645 A41 1.97440 0.00086 0.00000 0.00810 0.00693 1.98133 A42 1.84442 0.00027 0.00000 0.00807 0.00787 1.85229 A43 1.91875 -0.00028 0.00000 -0.00013 0.00020 1.91895 A44 1.91121 -0.00033 0.00000 -0.00542 -0.00500 1.90621 A45 1.97930 -0.00009 0.00000 0.00253 0.00143 1.98073 A46 1.92270 0.00050 0.00000 0.00233 0.00276 1.92546 A47 1.86409 0.00000 0.00000 0.00534 0.00556 1.86966 A48 1.92754 -0.00035 0.00000 -0.00632 -0.00609 1.92146 A49 1.90067 0.00012 0.00000 0.00242 0.00283 1.90350 A50 1.86481 -0.00018 0.00000 -0.00646 -0.00664 1.85817 A51 1.90642 -0.00126 0.00000 -0.00319 -0.00332 1.90310 A52 2.35392 -0.00030 0.00000 -0.00070 -0.00064 2.35327 A53 2.02285 0.00155 0.00000 0.00391 0.00397 2.02681 A54 1.91799 -0.00440 0.00000 -0.01528 -0.01549 1.90250 A55 2.35089 0.00104 0.00000 0.00256 0.00266 2.35355 A56 2.01430 0.00336 0.00000 0.01274 0.01284 2.02714 A57 1.87086 0.00425 0.00000 0.01366 0.01359 1.88445 D1 -1.21112 0.00008 0.00000 0.01079 0.01071 -1.20041 D2 -2.95736 0.00000 0.00000 0.00654 0.00641 -2.95095 D3 0.61391 0.00006 0.00000 -0.00741 -0.00762 0.60628 D4 -1.65481 -0.00015 0.00000 0.01327 0.01320 -1.64161 D5 1.77002 0.00004 0.00000 0.00363 0.00366 1.77368 D6 0.02378 -0.00005 0.00000 -0.00062 -0.00064 0.02314 D7 -2.68813 0.00002 0.00000 -0.01457 -0.01467 -2.70281 D8 1.32634 -0.00020 0.00000 0.00611 0.00615 1.33249 D9 0.02329 0.00001 0.00000 -0.01339 -0.01335 0.00994 D10 2.99595 0.00008 0.00000 -0.01373 -0.01363 2.98232 D11 -2.95895 0.00008 0.00000 -0.00585 -0.00590 -2.96484 D12 0.01372 0.00014 0.00000 -0.00619 -0.00619 0.00753 D13 1.00044 -0.00045 0.00000 0.01228 0.01237 1.01281 D14 2.93625 0.00115 0.00000 0.02358 0.02345 2.95969 D15 -1.09885 -0.00004 0.00000 0.00803 0.00836 -1.09049 D16 0.83695 0.00155 0.00000 0.01934 0.01944 0.85640 D17 -0.67918 0.00026 0.00000 0.06334 0.06323 -0.61595 D18 -2.84959 0.00040 0.00000 0.06798 0.06806 -2.78153 D19 1.41456 0.00036 0.00000 0.07147 0.07141 1.48597 D20 1.06524 0.00015 0.00000 0.05232 0.05212 1.11736 D21 -1.10517 0.00029 0.00000 0.05697 0.05694 -1.04823 D22 -3.12420 0.00025 0.00000 0.06045 0.06029 -3.06391 D23 2.87426 0.00005 0.00000 0.04854 0.04841 2.92267 D24 0.70385 0.00019 0.00000 0.05319 0.05323 0.75709 D25 -1.31518 0.00015 0.00000 0.05667 0.05659 -1.25859 D26 1.17201 0.00009 0.00000 0.04571 0.04553 1.21754 D27 -0.99840 0.00023 0.00000 0.05035 0.05035 -0.94804 D28 -3.01743 0.00019 0.00000 0.05384 0.05371 -2.96372 D29 1.18458 0.00032 0.00000 0.00865 0.00863 1.19321 D30 -1.78693 0.00018 0.00000 0.00839 0.00831 -1.77862 D31 2.95025 0.00011 0.00000 -0.00361 -0.00349 2.94676 D32 -0.02126 -0.00002 0.00000 -0.00387 -0.00381 -0.02507 D33 -0.57816 0.00007 0.00000 -0.01482 -0.01452 -0.59267 D34 2.73352 -0.00007 0.00000 -0.01508 -0.01484 2.71868 D35 1.61020 0.00036 0.00000 0.01417 0.01413 1.62433 D36 -1.36131 0.00023 0.00000 0.01391 0.01381 -1.34749 D37 -1.07552 0.00002 0.00000 0.01586 0.01572 -1.05980 D38 -3.01842 0.00000 0.00000 0.01830 0.01843 -2.99998 D39 1.04771 -0.00087 0.00000 0.00406 0.00378 1.05149 D40 -0.89518 -0.00088 0.00000 0.00649 0.00649 -0.88869 D41 2.62112 0.00027 0.00000 0.07199 0.07172 2.69284 D42 -1.65436 0.00029 0.00000 0.07564 0.07553 -1.57883 D43 0.46277 0.00024 0.00000 0.06886 0.06879 0.53156 D44 0.91733 0.00015 0.00000 0.05874 0.05876 0.97609 D45 2.92503 0.00016 0.00000 0.06240 0.06257 2.98760 D46 -1.24103 0.00012 0.00000 0.05561 0.05583 -1.18519 D47 -0.89137 0.00030 0.00000 0.06238 0.06233 -0.82904 D48 1.11633 0.00031 0.00000 0.06604 0.06614 1.18247 D49 -3.04972 0.00027 0.00000 0.05925 0.05940 -2.99032 D50 0.84271 0.00042 0.00000 0.05439 0.05440 0.89710 D51 2.85041 0.00043 0.00000 0.05805 0.05821 2.90862 D52 -1.31565 0.00039 0.00000 0.05126 0.05147 -1.26418 D53 0.04650 0.00017 0.00000 -0.01846 -0.01849 0.02801 D54 0.06963 0.00047 0.00000 -0.02311 -0.02310 0.04653 D55 1.89912 0.00027 0.00000 -0.02406 -0.02419 1.87493 D56 -1.74467 0.00042 0.00000 -0.01801 -0.01804 -1.76271 D57 0.06204 -0.00004 0.00000 -0.02752 -0.02753 0.03451 D58 0.08517 0.00027 0.00000 -0.03218 -0.03214 0.05303 D59 1.91466 0.00007 0.00000 -0.03313 -0.03323 1.88143 D60 -1.72913 0.00021 0.00000 -0.02708 -0.02709 -1.75622 D61 -1.80457 -0.00060 0.00000 -0.02964 -0.02971 -1.83428 D62 -1.78144 -0.00030 0.00000 -0.03429 -0.03432 -1.81576 D63 0.04805 -0.00050 0.00000 -0.03524 -0.03541 0.01264 D64 2.68744 -0.00036 0.00000 -0.02920 -0.02926 2.65818 D65 1.84676 -0.00037 0.00000 -0.02631 -0.02634 1.82042 D66 1.86990 -0.00006 0.00000 -0.03097 -0.03096 1.83894 D67 -2.58380 -0.00026 0.00000 -0.03192 -0.03205 -2.61585 D68 0.05559 -0.00012 0.00000 -0.02587 -0.02590 0.02969 D69 -1.99990 0.00005 0.00000 0.03833 0.03827 -1.96163 D70 1.13810 -0.00021 0.00000 0.04141 0.04145 1.17955 D71 -0.04049 0.00051 0.00000 0.03802 0.03787 -0.00262 D72 3.09751 0.00025 0.00000 0.04110 0.04105 3.13856 D73 -2.41950 0.00063 0.00000 0.04607 0.04608 -2.37341 D74 0.71851 0.00036 0.00000 0.04916 0.04926 0.76776 D75 2.62144 0.00063 0.00000 0.03853 0.03840 2.65984 D76 -0.52375 0.00037 0.00000 0.04161 0.04158 -0.48217 D77 1.89369 0.00024 0.00000 0.02779 0.02758 1.92127 D78 -1.24432 -0.00014 0.00000 0.02033 0.02025 -1.22408 D79 -0.04129 0.00053 0.00000 0.02256 0.02254 -0.01875 D80 3.10388 0.00015 0.00000 0.01510 0.01521 3.11909 D81 2.28926 0.00021 0.00000 0.03406 0.03388 2.32314 D82 -0.84876 -0.00017 0.00000 0.02660 0.02654 -0.82221 D83 -2.71523 0.00013 0.00000 0.01752 0.01737 -2.69787 D84 0.42993 -0.00025 0.00000 0.01006 0.01003 0.43997 D85 0.14326 -0.00031 0.00000 -0.08704 -0.08719 0.05607 D86 2.31104 0.00000 0.00000 -0.08698 -0.08721 2.22383 D87 -1.92954 -0.00034 0.00000 -0.09701 -0.09706 -2.02660 D88 -2.01948 -0.00033 0.00000 -0.08831 -0.08825 -2.10773 D89 0.14830 -0.00002 0.00000 -0.08825 -0.08827 0.06003 D90 2.19090 -0.00036 0.00000 -0.09827 -0.09812 2.09279 D91 2.24462 -0.00031 0.00000 -0.09486 -0.09497 2.14964 D92 -1.87079 0.00001 0.00000 -0.09480 -0.09499 -1.96578 D93 0.17182 -0.00034 0.00000 -0.10483 -0.10484 0.06697 D94 0.01567 -0.00020 0.00000 0.00137 0.00140 0.01707 D95 -3.12874 0.00010 0.00000 0.00725 0.00719 -3.12156 D96 0.01462 -0.00016 0.00000 -0.02390 -0.02377 -0.00915 D97 -3.12415 0.00004 0.00000 -0.02632 -0.02626 3.13277 Item Value Threshold Converged? Maximum Force 0.004405 0.000450 NO RMS Force 0.000817 0.000300 NO Maximum Displacement 0.187450 0.001800 NO RMS Displacement 0.033648 0.001200 NO Predicted change in Energy=-6.950332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807237 -0.678959 1.291785 2 6 0 1.149747 -1.335189 0.108861 3 6 0 1.201061 1.375648 0.125943 4 6 0 0.840198 0.717364 1.300742 5 6 0 -0.627177 -0.648123 -0.918274 6 6 0 -0.625393 0.761994 -0.888814 7 1 0 1.064319 2.465333 0.032642 8 1 0 0.968734 -2.416258 -0.004968 9 6 0 2.205181 0.767088 -0.791035 10 1 0 2.045445 1.135036 -1.841186 11 1 0 3.220028 1.142160 -0.479150 12 6 0 2.204799 -0.754688 -0.768354 13 1 0 2.107955 -1.156296 -1.813369 14 1 0 3.197165 -1.117016 -0.377799 15 1 0 0.371943 -1.231214 2.136842 16 1 0 0.437225 1.277548 2.156795 17 6 0 -0.306550 1.225824 -2.265544 18 6 0 -0.291349 -1.053821 -2.311457 19 8 0 -0.097931 0.103124 -3.092328 20 1 0 -1.207693 1.392325 -0.213020 21 1 0 -1.232812 -1.300598 -0.284426 22 8 0 -0.196721 2.316320 -2.802244 23 8 0 -0.155339 -2.120866 -2.888136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395443 0.000000 3 C 2.394931 2.711377 0.000000 4 C 1.396741 2.393611 1.394171 0.000000 5 C 2.634930 2.164376 2.920358 2.990280 0.000000 6 C 2.980568 2.923124 2.177668 2.635167 1.410426 7 H 3.396779 3.802246 1.102187 2.171107 3.668653 8 H 2.173904 1.102014 3.801272 3.397203 2.550953 9 C 2.895417 2.518595 1.489783 2.498237 3.168795 10 H 3.826127 3.272151 2.154177 3.390986 3.342803 11 H 3.503462 3.281627 2.120586 3.002009 4.266020 12 C 2.490600 1.489840 2.519046 2.882748 2.837943 13 H 3.400250 2.155257 3.315739 3.849090 2.922393 14 H 2.948077 2.115741 3.232888 3.426039 3.890702 15 H 1.099358 2.174511 3.395126 2.171470 3.266798 16 H 2.170961 3.395308 2.171964 1.099554 3.781165 17 C 4.186086 3.783833 2.830998 3.780471 2.330154 18 C 3.785600 2.830877 3.751070 4.179172 1.489406 19 O 4.544385 3.724655 3.696480 4.533921 2.360293 20 H 3.258006 3.619456 2.432544 2.634560 2.235579 21 H 2.651920 2.415048 3.640664 3.298833 1.092831 22 O 5.171142 4.860147 3.378304 4.523976 3.538723 23 O 4.525195 3.361923 4.811456 5.156873 2.504388 6 7 8 9 10 6 C 0.000000 7 H 2.570131 0.000000 8 H 3.663839 4.882672 0.000000 9 C 2.832267 2.205459 3.504339 0.000000 10 H 2.859992 2.498706 4.140374 1.124153 0.000000 11 H 3.885822 2.580659 4.237395 1.125995 1.798566 12 C 3.213227 3.508679 2.207132 1.521945 2.178858 13 H 3.464943 4.196800 2.481057 2.180372 2.292353 14 H 4.289961 4.189358 2.606327 2.169019 2.922277 15 H 3.757945 4.309467 2.519492 3.990794 4.921835 16 H 3.266601 2.513186 4.312763 3.475045 4.311674 17 C 1.487342 2.949123 4.472284 2.948459 2.391695 18 C 2.330812 4.440393 2.960395 3.443843 3.236180 19 O 2.359619 4.086110 4.125149 3.322818 2.687798 20 H 1.092285 2.524626 4.391518 3.517490 3.646921 21 H 2.233501 4.422622 2.483869 4.043733 4.370674 22 O 2.502180 3.106285 5.619639 3.494885 2.710419 23 O 3.539651 5.572408 3.108610 4.279037 4.066996 11 12 13 14 15 11 H 0.000000 12 C 2.170797 0.000000 13 H 2.880928 1.123709 0.000000 14 H 2.261563 1.126323 1.802438 0.000000 15 H 4.537390 3.467940 4.315498 3.783958 0.000000 16 H 3.835430 3.976280 4.947437 4.446951 2.509691 17 C 3.954106 3.531414 3.421811 4.618279 5.087081 18 C 4.528736 2.949814 2.452601 3.989080 4.500977 19 O 4.349385 3.382198 2.843907 4.440165 5.417145 20 H 4.442761 4.069787 4.477735 5.072152 3.860060 21 H 5.082595 3.514168 3.676848 4.434763 2.905615 22 O 4.295299 4.397169 4.283511 5.402240 6.107614 23 O 5.276708 3.454007 2.684775 4.306830 5.130293 16 17 18 19 20 16 H 0.000000 17 C 4.484747 0.000000 18 C 5.092286 2.280159 0.000000 19 O 5.405456 1.409804 1.409146 0.000000 20 H 2.887032 2.247807 3.350635 3.344252 0.000000 21 H 3.923700 3.341497 2.248578 3.338069 2.693987 22 O 5.106173 1.220364 3.407004 2.234310 2.929148 23 O 6.111602 3.407466 1.220509 2.234083 4.539406 21 22 23 21 H 0.000000 22 O 4.527138 0.000000 23 O 2.934807 4.438210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322054 0.625509 -0.691645 2 6 0 1.406586 1.333955 0.087638 3 6 0 1.335514 -1.374895 0.180604 4 6 0 2.288237 -0.769786 -0.637855 5 6 0 -0.279082 0.689738 -1.107365 6 6 0 -0.307359 -0.720300 -1.090107 7 1 0 1.151667 -2.459640 0.114678 8 1 0 1.272106 2.418671 -0.052865 9 6 0 0.929257 -0.724631 1.457931 10 1 0 -0.109169 -1.046127 1.744343 11 1 0 1.610646 -1.111291 2.266677 12 6 0 1.010149 0.794655 1.418659 13 1 0 0.032421 1.241849 1.745444 14 1 0 1.783506 1.141159 2.160588 15 1 0 2.939252 1.139122 -1.442548 16 1 0 2.884477 -1.367952 -1.341925 17 6 0 -1.453828 -1.122302 -0.232091 18 6 0 -1.399217 1.157170 -0.244153 19 8 0 -2.079826 0.036189 0.271468 20 1 0 0.048772 -1.380905 -1.883743 21 1 0 0.080140 1.312495 -1.930416 22 8 0 -1.942694 -2.187832 0.106946 23 8 0 -1.828441 2.248885 0.092844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200063 0.8800508 0.6749466 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 470.4906885325 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=899367. SCF Done: E(RAM1) = -0.503354951015E-01 A.U. after 15 cycles Convg = 0.6811D-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 6 0.000180714 -0.000198717 -0.000647477 2 6 -0.000151514 0.000511434 0.000699839 3 6 -0.000203885 -0.000188951 -0.000150042 4 6 0.000095404 0.000040432 -0.000068059 5 6 -0.000197131 0.000001287 -0.000246877 6 6 0.000324794 -0.000501631 0.000127393 7 1 -0.000129100 0.000029032 -0.000111933 8 1 0.000133868 -0.000101924 0.000102291 9 6 -0.000047088 0.000096316 0.000063891 10 1 0.000188976 0.000167179 -0.000019381 11 1 -0.000035287 -0.000106720 0.000274800 12 6 -0.000063172 -0.000021323 0.000033814 13 1 -0.000287321 0.000100734 -0.000033593 14 1 0.000063683 -0.000179134 -0.000280783 15 1 0.000003261 -0.000007788 -0.000019827 16 1 -0.000036235 -0.000011119 0.000009856 17 6 -0.000018512 -0.000207927 0.000213256 18 6 0.000036714 0.000323373 0.000718476 19 8 0.000171484 0.000020136 -0.000432814 20 1 -0.000077529 -0.000047667 0.000004758 21 1 0.000101560 -0.000050282 0.000033664 22 8 0.000106496 0.000249462 -0.000256922 23 8 -0.000160179 0.000083797 -0.000014329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718476 RMS 0.000222959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000671936 RMS 0.000100998 Search for a saddle point. Step number 56 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 29 30 32 37 44 52 53 54 55 56 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 0 0 0 0 Eigenvalues --- -0.05043 0.00083 0.00244 0.00580 0.00634 Eigenvalues --- 0.00806 0.00909 0.00955 0.01069 0.01328 Eigenvalues --- 0.01605 0.01641 0.01861 0.02168 0.02362 Eigenvalues --- 0.02464 0.02627 0.02991 0.03258 0.03359 Eigenvalues --- 0.03524 0.03816 0.05015 0.05143 0.05705 Eigenvalues --- 0.06066 0.06333 0.06430 0.06706 0.07540 Eigenvalues --- 0.07585 0.08688 0.09928 0.10123 0.10316 Eigenvalues --- 0.11069 0.11730 0.13159 0.15481 0.19983 Eigenvalues --- 0.23469 0.25465 0.26025 0.28118 0.29411 Eigenvalues --- 0.29683 0.32262 0.32304 0.32418 0.32812 Eigenvalues --- 0.33324 0.33786 0.36333 0.36575 0.36832 Eigenvalues --- 0.37314 0.40363 0.45263 0.48032 0.55122 Eigenvalues --- 0.71089 0.94512 1.16950 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43210 0.42659 0.24140 0.24014 0.19586 R12 D64 D67 D83 D75 1 0.17351 0.16457 -0.14776 -0.13888 0.13096 RFO step: Lambda0=9.697774042D-10 Lambda=-2.41203078D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03646153 RMS(Int)= 0.00069378 Iteration 2 RMS(Cart)= 0.00084609 RMS(Int)= 0.00018874 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00018874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63700 -0.00067 0.00000 -0.00479 -0.00470 2.63230 R2 2.63946 -0.00003 0.00000 -0.00020 -0.00002 2.63944 R3 2.07749 -0.00001 0.00000 0.00051 0.00051 2.07800 R4 4.09008 -0.00008 0.00000 0.00583 0.00552 4.09559 R5 2.08250 0.00006 0.00000 0.00111 0.00135 2.08385 R6 2.81539 -0.00003 0.00000 0.00032 0.00031 2.81570 R7 4.56378 -0.00003 0.00000 0.01137 0.01149 4.57527 R8 2.63460 -0.00014 0.00000 -0.00234 -0.00226 2.63235 R9 4.11520 -0.00015 0.00000 -0.01184 -0.01215 4.10304 R10 2.08283 0.00007 0.00000 0.00093 0.00118 2.08401 R11 2.81528 -0.00020 0.00000 -0.00074 -0.00074 2.81454 R12 4.59684 -0.00005 0.00000 -0.02271 -0.02262 4.57422 R13 2.07786 0.00002 0.00000 0.00004 0.00004 2.07790 R14 2.66532 -0.00039 0.00000 -0.00266 -0.00279 2.66253 R15 4.82060 0.00003 0.00000 0.00850 0.00848 4.82908 R16 2.81457 -0.00047 0.00000 -0.00639 -0.00638 2.80819 R17 2.06515 0.00003 0.00000 -0.00097 -0.00087 2.06428 R18 4.85684 -0.00007 0.00000 -0.02307 -0.02309 4.83375 R19 2.81067 0.00023 0.00000 0.00642 0.00643 2.81710 R20 2.06412 0.00004 0.00000 0.00098 0.00109 2.06521 R21 2.12434 0.00005 0.00000 -0.00008 -0.00008 2.12427 R22 2.12782 0.00001 0.00000 0.00048 0.00048 2.12830 R23 2.87606 0.00003 0.00000 0.00075 0.00073 2.87679 R24 2.12350 0.00002 0.00000 0.00077 0.00077 2.12427 R25 2.12844 0.00002 0.00000 -0.00031 -0.00031 2.12813 R26 2.66414 0.00001 0.00000 0.00068 0.00065 2.66480 R27 2.30615 0.00035 0.00000 0.00026 0.00026 2.30641 R28 2.66290 0.00012 0.00000 0.00268 0.00266 2.66556 R29 2.30643 -0.00008 0.00000 0.00025 0.00025 2.30668 A1 2.05983 0.00009 0.00000 0.00251 0.00228 2.06211 A2 2.10897 -0.00007 0.00000 -0.00135 -0.00125 2.10772 A3 2.10204 -0.00003 0.00000 -0.00197 -0.00187 2.10017 A4 1.62232 0.00003 0.00000 -0.00361 -0.00372 1.61860 A5 2.10432 -0.00006 0.00000 -0.00308 -0.00292 2.10140 A6 2.08255 0.00005 0.00000 0.00813 0.00793 2.09048 A7 1.45973 0.00001 0.00000 -0.01694 -0.01683 1.44290 A8 1.75004 -0.00008 0.00000 -0.00774 -0.00778 1.74226 A9 2.02388 0.00002 0.00000 -0.00112 -0.00108 2.02280 A10 1.40522 0.00002 0.00000 0.01290 0.01300 1.41823 A11 2.21077 -0.00007 0.00000 -0.00649 -0.00674 2.20403 A12 1.61332 -0.00001 0.00000 0.00751 0.00737 1.62069 A13 2.10137 0.00004 0.00000 0.00267 0.00291 2.10429 A14 2.09467 0.00000 0.00000 -0.00601 -0.00624 2.08844 A15 1.43473 0.00000 0.00000 0.02055 0.02065 1.45537 A16 1.73491 0.00000 0.00000 0.00552 0.00553 1.74043 A17 2.02125 -0.00003 0.00000 0.00108 0.00109 2.02234 A18 1.42890 0.00000 0.00000 -0.02011 -0.01999 1.40890 A19 2.19499 0.00001 0.00000 0.00571 0.00545 2.20044 A20 2.06318 -0.00003 0.00000 -0.00228 -0.00250 2.06069 A21 2.10094 -0.00001 0.00000 -0.00058 -0.00048 2.10046 A22 2.10639 0.00004 0.00000 0.00284 0.00295 2.10934 A23 1.88223 0.00001 0.00000 -0.01005 -0.01047 1.87176 A24 1.74398 -0.00004 0.00000 -0.01077 -0.01070 1.73329 A25 2.32500 0.00002 0.00000 -0.01051 -0.01121 2.31379 A26 1.86668 -0.00004 0.00000 -0.00154 -0.00164 1.86504 A27 2.19630 -0.00001 0.00000 0.00478 0.00497 2.20127 A28 1.57583 -0.00001 0.00000 -0.01928 -0.01922 1.55661 A29 1.29244 0.00000 0.00000 0.01410 0.01430 1.30673 A30 2.10002 0.00005 0.00000 0.00532 0.00513 2.10514 A31 1.86766 0.00003 0.00000 0.01128 0.01088 1.87855 A32 1.73519 -0.00008 0.00000 0.00364 0.00371 1.73890 A33 2.30624 0.00005 0.00000 0.01481 0.01413 2.32038 A34 1.86787 0.00006 0.00000 0.00043 0.00039 1.86826 A35 2.20086 -0.00007 0.00000 -0.00291 -0.00267 2.19819 A36 1.55504 -0.00007 0.00000 0.01370 0.01382 1.56886 A37 1.31420 0.00002 0.00000 -0.01937 -0.01920 1.29501 A38 2.10250 0.00001 0.00000 -0.00116 -0.00134 2.10117 A39 1.92359 -0.00004 0.00000 -0.00006 0.00021 1.92380 A40 1.87645 0.00002 0.00000 -0.00349 -0.00328 1.87317 A41 1.98133 -0.00006 0.00000 -0.00055 -0.00136 1.97998 A42 1.85229 0.00001 0.00000 0.00287 0.00274 1.85503 A43 1.91895 0.00008 0.00000 0.00297 0.00312 1.92207 A44 1.90621 -0.00001 0.00000 -0.00168 -0.00134 1.90487 A45 1.98073 -0.00002 0.00000 0.00117 0.00037 1.98110 A46 1.92546 -0.00001 0.00000 -0.00175 -0.00152 1.92395 A47 1.86966 0.00000 0.00000 0.00324 0.00347 1.87313 A48 1.92146 0.00002 0.00000 -0.00123 -0.00107 1.92039 A49 1.90350 0.00003 0.00000 0.00235 0.00267 1.90618 A50 1.85817 -0.00001 0.00000 -0.00393 -0.00406 1.85411 A51 1.90310 -0.00002 0.00000 0.00027 0.00025 1.90334 A52 2.35327 0.00016 0.00000 0.00118 0.00119 2.35446 A53 2.02681 -0.00014 0.00000 -0.00144 -0.00143 2.02538 A54 1.90250 0.00032 0.00000 0.00657 0.00653 1.90903 A55 2.35355 -0.00014 0.00000 -0.00219 -0.00220 2.35135 A56 2.02714 -0.00018 0.00000 -0.00438 -0.00439 2.02275 A57 1.88445 -0.00032 0.00000 -0.00560 -0.00566 1.87879 D1 -1.20041 0.00006 0.00000 0.00308 0.00318 -1.19723 D2 -2.95095 0.00000 0.00000 0.00401 0.00405 -2.94690 D3 0.60628 -0.00002 0.00000 -0.00651 -0.00662 0.59967 D4 -1.64161 0.00005 0.00000 0.00938 0.00961 -1.63200 D5 1.77368 0.00003 0.00000 -0.00258 -0.00254 1.77114 D6 0.02314 -0.00002 0.00000 -0.00165 -0.00167 0.02147 D7 -2.70281 -0.00004 0.00000 -0.01218 -0.01234 -2.71515 D8 1.33249 0.00003 0.00000 0.00371 0.00389 1.33637 D9 0.00994 -0.00003 0.00000 -0.01512 -0.01513 -0.00518 D10 2.98232 -0.00003 0.00000 -0.01495 -0.01501 2.96731 D11 -2.96484 0.00000 0.00000 -0.00954 -0.00949 -2.97433 D12 0.00753 -0.00001 0.00000 -0.00937 -0.00938 -0.00184 D13 1.01281 0.00003 0.00000 0.03744 0.03736 1.05017 D14 2.95969 -0.00002 0.00000 0.02811 0.02804 2.98773 D15 -1.09049 -0.00002 0.00000 0.03122 0.03134 -1.05914 D16 0.85640 -0.00007 0.00000 0.02189 0.02203 0.87843 D17 -0.61595 0.00008 0.00000 0.05427 0.05427 -0.56168 D18 -2.78153 0.00008 0.00000 0.05639 0.05658 -2.72495 D19 1.48597 0.00010 0.00000 0.06015 0.06024 1.54621 D20 1.11736 0.00008 0.00000 0.04763 0.04734 1.16470 D21 -1.04823 0.00008 0.00000 0.04974 0.04965 -0.99858 D22 -3.06391 0.00010 0.00000 0.05350 0.05331 -3.01060 D23 2.92267 0.00008 0.00000 0.04481 0.04462 2.96729 D24 0.75709 0.00008 0.00000 0.04692 0.04692 0.80401 D25 -1.25859 0.00010 0.00000 0.05068 0.05059 -1.20801 D26 1.21754 0.00008 0.00000 0.03177 0.03158 1.24913 D27 -0.94804 0.00008 0.00000 0.03388 0.03389 -0.91415 D28 -2.96372 0.00010 0.00000 0.03764 0.03756 -2.92617 D29 1.19321 -0.00002 0.00000 0.00106 0.00096 1.19417 D30 -1.77862 -0.00001 0.00000 0.00124 0.00119 -1.77742 D31 2.94676 0.00000 0.00000 -0.00260 -0.00264 2.94412 D32 -0.02507 0.00001 0.00000 -0.00242 -0.00240 -0.02747 D33 -0.59267 -0.00001 0.00000 -0.00888 -0.00880 -0.60147 D34 2.71868 0.00000 0.00000 -0.00870 -0.00856 2.71012 D35 1.62433 0.00000 0.00000 0.00905 0.00884 1.63317 D36 -1.34749 0.00002 0.00000 0.00923 0.00908 -1.33842 D37 -1.05980 0.00010 0.00000 0.03837 0.03838 -1.02143 D38 -2.99998 0.00006 0.00000 0.03313 0.03318 -2.96680 D39 1.05149 0.00010 0.00000 0.03468 0.03448 1.08597 D40 -0.88869 0.00005 0.00000 0.02944 0.02929 -0.85941 D41 2.69284 0.00007 0.00000 0.05928 0.05911 2.75195 D42 -1.57883 0.00006 0.00000 0.06072 0.06065 -1.51818 D43 0.53156 0.00003 0.00000 0.05583 0.05585 0.58741 D44 0.97609 0.00008 0.00000 0.04856 0.04867 1.02476 D45 2.98760 0.00008 0.00000 0.05000 0.05021 3.03781 D46 -1.18519 0.00005 0.00000 0.04511 0.04541 -1.13979 D47 -0.82904 0.00007 0.00000 0.05373 0.05373 -0.77531 D48 1.18247 0.00007 0.00000 0.05517 0.05527 1.23775 D49 -2.99032 0.00004 0.00000 0.05027 0.05047 -2.93985 D50 0.89710 0.00005 0.00000 0.03046 0.03044 0.92755 D51 2.90862 0.00005 0.00000 0.03190 0.03198 2.94060 D52 -1.26418 0.00002 0.00000 0.02701 0.02718 -1.23700 D53 0.02801 -0.00002 0.00000 -0.04501 -0.04497 -0.01696 D54 0.04653 -0.00005 0.00000 -0.06483 -0.06508 -0.01854 D55 1.87493 -0.00006 0.00000 -0.03619 -0.03619 1.83874 D56 -1.76271 -0.00006 0.00000 -0.04381 -0.04376 -1.80647 D57 0.03451 0.00000 0.00000 -0.06499 -0.06475 -0.03025 D58 0.05303 -0.00004 0.00000 -0.08481 -0.08486 -0.03183 D59 1.88143 -0.00005 0.00000 -0.05617 -0.05597 1.82545 D60 -1.75622 -0.00004 0.00000 -0.06378 -0.06354 -1.81976 D61 -1.83428 0.00004 0.00000 -0.02803 -0.02797 -1.86224 D62 -1.81576 0.00000 0.00000 -0.04784 -0.04808 -1.86383 D63 0.01264 -0.00001 0.00000 -0.01921 -0.01919 -0.00655 D64 2.65818 -0.00001 0.00000 -0.02682 -0.02676 2.63143 D65 1.82042 0.00001 0.00000 -0.04609 -0.04609 1.77433 D66 1.83894 -0.00003 0.00000 -0.06590 -0.06620 1.77274 D67 -2.61585 -0.00004 0.00000 -0.03727 -0.03731 -2.65316 D68 0.02969 -0.00003 0.00000 -0.04488 -0.04487 -0.01518 D69 -1.96163 0.00004 0.00000 0.03775 0.03804 -1.92359 D70 1.17955 0.00007 0.00000 0.04990 0.05008 1.22963 D71 -0.00262 0.00003 0.00000 0.02199 0.02191 0.01930 D72 3.13856 0.00005 0.00000 0.03414 0.03396 -3.11067 D73 -2.37341 0.00002 0.00000 0.04251 0.04280 -2.33061 D74 0.76776 0.00005 0.00000 0.05466 0.05485 0.82261 D75 2.65984 0.00003 0.00000 0.03882 0.03893 2.69877 D76 -0.48217 0.00006 0.00000 0.05096 0.05097 -0.43119 D77 1.92127 0.00002 0.00000 0.02425 0.02399 1.94527 D78 -1.22408 0.00002 0.00000 0.02808 0.02789 -1.19619 D79 -0.01875 0.00000 0.00000 0.01044 0.01056 -0.00818 D80 3.11909 0.00000 0.00000 0.01426 0.01446 3.13355 D81 2.32314 0.00004 0.00000 0.03221 0.03187 2.35501 D82 -0.82221 0.00005 0.00000 0.03604 0.03577 -0.78644 D83 -2.69787 0.00002 0.00000 0.01816 0.01812 -2.67974 D84 0.43997 0.00002 0.00000 0.02199 0.02202 0.46199 D85 0.05607 -0.00011 0.00000 -0.07342 -0.07338 -0.01731 D86 2.22383 -0.00013 0.00000 -0.07582 -0.07593 2.14790 D87 -2.02660 -0.00012 0.00000 -0.07989 -0.07988 -2.10648 D88 -2.10773 -0.00008 0.00000 -0.07522 -0.07507 -2.18279 D89 0.06003 -0.00010 0.00000 -0.07762 -0.07761 -0.01758 D90 2.09279 -0.00009 0.00000 -0.08169 -0.08157 2.01122 D91 2.14964 -0.00013 0.00000 -0.07939 -0.07937 2.07028 D92 -1.96578 -0.00015 0.00000 -0.08179 -0.08191 -2.04770 D93 0.06697 -0.00014 0.00000 -0.08587 -0.08587 -0.01889 D94 0.01707 0.00002 0.00000 0.00334 0.00311 0.02017 D95 -3.12156 0.00001 0.00000 0.00031 0.00003 -3.12153 D96 -0.00915 -0.00003 0.00000 -0.01539 -0.01521 -0.02436 D97 3.13277 -0.00005 0.00000 -0.02499 -0.02473 3.10804 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.165907 0.001800 NO RMS Displacement 0.036435 0.001200 NO Predicted change in Energy=-1.433432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819434 -0.683360 1.286077 2 6 0 1.159747 -1.326280 0.098155 3 6 0 1.187892 1.382627 0.137983 4 6 0 0.830656 0.713181 1.306149 5 6 0 -0.638486 -0.649610 -0.904661 6 6 0 -0.614557 0.759131 -0.899659 7 1 0 1.034378 2.470813 0.045892 8 1 0 0.989032 -2.409406 -0.018904 9 6 0 2.214791 0.792441 -0.765033 10 1 0 2.100043 1.203332 -1.805048 11 1 0 3.222129 1.137790 -0.398368 12 6 0 2.190190 -0.729348 -0.797374 13 1 0 2.044470 -1.089738 -1.852135 14 1 0 3.191641 -1.123370 -0.465593 15 1 0 0.395596 -1.247456 2.129488 16 1 0 0.414263 1.259814 2.164564 17 6 0 -0.269572 1.195178 -2.282833 18 6 0 -0.318031 -1.081171 -2.290065 19 8 0 -0.081565 0.055294 -3.091438 20 1 0 -1.201948 1.408430 -0.245651 21 1 0 -1.236170 -1.285865 -0.247984 22 8 0 -0.122925 2.273846 -2.834735 23 8 0 -0.230934 -2.159535 -2.855319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392953 0.000000 3 C 2.392109 2.709347 0.000000 4 C 1.396730 2.393105 1.392978 0.000000 5 C 2.631731 2.167294 2.924509 2.983833 0.000000 6 C 2.985725 2.914228 2.171237 2.637487 1.408952 7 H 3.396036 3.799521 1.102812 2.172330 3.665932 8 H 2.170478 1.102728 3.800484 3.395792 2.555438 9 C 2.886531 2.519363 1.489389 2.492370 3.200031 10 H 3.841174 3.302314 2.153958 3.395753 3.426898 11 H 3.453533 3.251400 2.117956 2.967291 4.284330 12 C 2.494364 1.490005 2.517922 2.890334 2.831832 13 H 3.393262 2.154604 3.287383 3.833877 2.879179 14 H 2.981497 2.118391 3.264864 3.476527 3.884212 15 H 1.099629 2.171739 3.392810 2.170544 3.260798 16 H 2.170674 3.393180 2.172697 1.099576 3.764880 17 C 4.177555 3.750974 2.831906 3.784655 2.332102 18 C 3.773709 2.819132 3.772735 4.179945 1.486029 19 O 4.529907 3.690950 3.715172 4.539134 2.364116 20 H 3.287516 3.629662 2.420574 2.650082 2.233229 21 H 2.634742 2.421128 3.625727 3.268529 1.092369 22 O 5.158896 4.817468 3.368912 4.526799 3.540845 23 O 4.520346 3.369171 4.849725 5.166941 2.500207 6 7 8 9 10 6 C 0.000000 7 H 2.557911 0.000000 8 H 3.658805 4.880860 0.000000 9 C 2.832745 2.206333 3.508706 0.000000 10 H 2.895876 2.483572 4.180494 1.124113 0.000000 11 H 3.887780 2.600110 4.208720 1.126250 1.800589 12 C 3.176890 3.505428 2.207123 1.522331 2.181463 13 H 3.375788 4.159364 2.493233 2.180229 2.294226 14 H 4.268415 4.222979 2.589383 2.171228 2.898149 15 H 3.771277 4.309865 2.513540 3.981068 4.938833 16 H 3.270874 2.517902 4.308256 3.470285 4.313103 17 C 1.490746 2.958123 4.438748 2.939043 2.417316 18 C 2.325482 4.461199 2.937822 3.500191 3.361737 19 O 2.362914 4.113746 4.081837 3.350941 2.780685 20 H 1.092861 2.492952 4.407684 3.510457 3.657449 21 H 2.234522 4.399360 2.503267 4.061505 4.444194 22 O 2.506109 3.110653 5.576576 3.455886 2.673545 23 O 3.534173 5.608757 3.097741 4.366352 4.224381 11 12 13 14 15 11 H 0.000000 12 C 2.170325 0.000000 13 H 2.908986 1.124116 0.000000 14 H 2.262365 1.126160 1.799897 0.000000 15 H 4.479815 3.472106 4.312421 3.816767 0.000000 16 H 3.803633 3.985443 4.930703 4.506786 2.507585 17 C 3.968183 3.458441 3.280416 4.545110 5.086992 18 C 4.586398 2.939912 2.402763 3.955790 4.479884 19 O 4.397593 3.322539 2.714221 4.358691 5.402121 20 H 4.434978 4.047356 4.400098 5.075629 3.904761 21 H 5.076726 3.514467 3.657097 4.436132 2.883836 22 O 4.291375 4.303546 4.120291 5.304739 6.108350 23 O 5.369600 3.484597 2.707085 4.300982 5.106146 16 17 18 19 20 16 H 0.000000 17 C 4.500128 0.000000 18 C 5.085291 2.276876 0.000000 19 O 5.415005 1.410151 1.410556 0.000000 20 H 2.905746 2.250536 3.340516 3.344360 0.000000 21 H 3.876183 3.351193 2.248327 3.349186 2.694512 22 O 5.129310 1.220502 3.404537 2.233737 2.935403 23 O 6.107982 3.403429 1.220641 2.232382 4.525881 21 22 23 21 H 0.000000 22 O 4.538957 0.000000 23 O 2.927796 4.434744 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.295418 0.740305 -0.644062 2 6 0 1.345760 1.364575 0.161391 3 6 0 1.393583 -1.343819 0.107804 4 6 0 2.318323 -0.655905 -0.674510 5 6 0 -0.297309 0.717054 -1.094875 6 6 0 -0.283065 -0.691766 -1.107905 7 1 0 1.247394 -2.429296 -0.020895 8 1 0 1.169766 2.449950 0.077742 9 6 0 0.981619 -0.784252 1.425169 10 1 0 -0.016289 -1.202387 1.730085 11 1 0 1.723531 -1.147573 2.190678 12 6 0 0.942087 0.737342 1.451252 13 1 0 -0.081815 1.090800 1.751798 14 1 0 1.649699 1.112989 2.242714 15 1 0 2.896137 1.321258 -1.358775 16 1 0 2.935786 -1.185396 -1.414406 17 6 0 -1.409484 -1.148111 -0.244625 18 6 0 -1.435673 1.128585 -0.232870 19 8 0 -2.073518 -0.020180 0.280120 20 1 0 0.078376 -1.322169 -1.924175 21 1 0 0.062410 1.372100 -1.891611 22 8 0 -1.855301 -2.234823 0.086931 23 8 0 -1.917751 2.199462 0.099977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213557 0.8818420 0.6762525 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 470.7063020051 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=899367. SCF Done: E(RAM1) = -0.503660678972E-01 A.U. after 15 cycles Convg = 0.8499D-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 6 -0.000518557 0.000017009 0.001315670 2 6 0.000864730 -0.001239439 -0.000768251 3 6 0.000272712 0.001320728 -0.000833136 4 6 -0.000375824 0.000006544 0.000979508 5 6 0.000140478 0.000986997 0.000025548 6 6 -0.000412937 0.001935847 -0.001092313 7 1 0.000211855 -0.000309020 0.000174047 8 1 0.000230389 0.000175825 -0.000084953 9 6 0.000203128 -0.000253477 -0.000169559 10 1 0.000047527 -0.000218288 0.000025733 11 1 -0.000040657 0.000011185 -0.000019496 12 6 0.000085494 -0.000099679 -0.000062231 13 1 0.000134349 0.000038252 0.000028313 14 1 -0.000010342 0.000145518 0.000046117 15 1 0.000081069 -0.000023237 0.000035921 16 1 0.000041096 0.000043886 -0.000041007 17 6 0.000009341 -0.000532201 0.000809381 18 6 -0.000141333 -0.001796592 -0.002715853 19 8 -0.000790760 0.000222391 0.002358951 20 1 0.000163580 0.000009725 -0.000177376 21 1 -0.000355247 -0.000045849 -0.000168128 22 8 -0.000201495 0.000059471 0.000296547 23 8 0.000361403 -0.000455598 0.000036567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002715853 RMS 0.000697915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001991478 RMS 0.000349577 Search for a saddle point. Step number 57 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 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 0 0 0 0 0 Eigenvalues --- -0.04989 0.00115 0.00272 0.00590 0.00627 Eigenvalues --- 0.00820 0.00947 0.00981 0.01104 0.01270 Eigenvalues --- 0.01602 0.01619 0.01860 0.02170 0.02349 Eigenvalues --- 0.02485 0.02626 0.02987 0.03259 0.03355 Eigenvalues --- 0.03516 0.03813 0.05021 0.05143 0.05702 Eigenvalues --- 0.06058 0.06334 0.06431 0.06705 0.07548 Eigenvalues --- 0.07592 0.08700 0.09926 0.10114 0.10313 Eigenvalues --- 0.11077 0.11847 0.13177 0.15499 0.20020 Eigenvalues --- 0.23897 0.25508 0.26064 0.28175 0.29510 Eigenvalues --- 0.29721 0.32260 0.32295 0.32413 0.32849 Eigenvalues --- 0.33336 0.33866 0.36357 0.36579 0.36844 Eigenvalues --- 0.37403 0.40445 0.45355 0.48097 0.55190 Eigenvalues --- 0.71162 0.94805 1.16966 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.43451 -0.42458 -0.23609 -0.23349 -0.19426 R12 D64 D67 D83 D75 1 -0.17205 -0.16455 0.15167 0.14035 -0.13517 RFO step: Lambda0=3.837376319D-07 Lambda=-1.14592737D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00869925 RMS(Int)= 0.00004263 Iteration 2 RMS(Cart)= 0.00005167 RMS(Int)= 0.00001039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63230 0.00145 0.00000 0.00354 0.00354 2.63584 R2 2.63944 0.00047 0.00000 -0.00018 -0.00017 2.63927 R3 2.07800 0.00001 0.00000 -0.00030 -0.00030 2.07770 R4 4.09559 0.00050 0.00000 0.00477 0.00476 4.10035 R5 2.08385 -0.00030 0.00000 -0.00104 -0.00103 2.08283 R6 2.81570 0.00015 0.00000 -0.00041 -0.00041 2.81529 R7 4.57527 0.00030 0.00000 0.00626 0.00627 4.58154 R8 2.63235 0.00110 0.00000 0.00293 0.00294 2.63528 R9 4.10304 0.00033 0.00000 0.00028 0.00026 4.10331 R10 2.08401 -0.00033 0.00000 -0.00135 -0.00133 2.08268 R11 2.81454 0.00051 0.00000 0.00065 0.00065 2.81519 R12 4.57422 0.00005 0.00000 0.00461 0.00462 4.57884 R13 2.07790 -0.00003 0.00000 -0.00019 -0.00019 2.07771 R14 2.66253 0.00131 0.00000 0.00240 0.00239 2.66492 R15 4.82908 0.00023 0.00000 0.00706 0.00705 4.83613 R16 2.80819 0.00142 0.00000 0.00523 0.00523 2.81341 R17 2.06428 0.00000 0.00000 0.00055 0.00055 2.06483 R18 4.83375 0.00007 0.00000 0.00430 0.00430 4.83805 R19 2.81710 -0.00199 0.00000 -0.00636 -0.00636 2.81074 R20 2.06521 -0.00020 0.00000 -0.00050 -0.00049 2.06472 R21 2.12427 -0.00011 0.00000 -0.00023 -0.00023 2.12403 R22 2.12830 -0.00004 0.00000 -0.00010 -0.00010 2.12820 R23 2.87679 0.00007 0.00000 -0.00044 -0.00045 2.87634 R24 2.12427 -0.00006 0.00000 -0.00019 -0.00019 2.12408 R25 2.12813 -0.00005 0.00000 -0.00002 -0.00002 2.12812 R26 2.66480 -0.00027 0.00000 -0.00102 -0.00102 2.66378 R27 2.30641 -0.00011 0.00000 0.00006 0.00006 2.30648 R28 2.66556 -0.00067 0.00000 -0.00229 -0.00228 2.66328 R29 2.30668 0.00041 0.00000 -0.00027 -0.00027 2.30641 A1 2.06211 -0.00016 0.00000 -0.00084 -0.00086 2.06125 A2 2.10772 0.00008 0.00000 0.00004 0.00005 2.10777 A3 2.10017 0.00009 0.00000 0.00138 0.00139 2.10156 A4 1.61860 0.00000 0.00000 -0.00072 -0.00072 1.61788 A5 2.10140 0.00017 0.00000 0.00181 0.00181 2.10321 A6 2.09048 -0.00001 0.00000 -0.00140 -0.00141 2.08907 A7 1.44290 -0.00001 0.00000 0.00247 0.00247 1.44537 A8 1.74226 0.00005 0.00000 0.00091 0.00090 1.74316 A9 2.02280 -0.00016 0.00000 -0.00117 -0.00116 2.02163 A10 1.41823 0.00006 0.00000 0.00028 0.00028 1.41851 A11 2.20403 0.00003 0.00000 -0.00009 -0.00011 2.20392 A12 1.62069 0.00004 0.00000 -0.00097 -0.00098 1.61971 A13 2.10429 -0.00006 0.00000 -0.00186 -0.00184 2.10244 A14 2.08844 -0.00011 0.00000 0.00030 0.00029 2.08873 A15 1.45537 0.00005 0.00000 -0.00417 -0.00417 1.45120 A16 1.74043 0.00003 0.00000 0.00060 0.00060 1.74103 A17 2.02234 0.00015 0.00000 0.00063 0.00062 2.02295 A18 1.40890 -0.00001 0.00000 0.00527 0.00527 1.41418 A19 2.20044 -0.00001 0.00000 0.00076 0.00075 2.20119 A20 2.06069 -0.00006 0.00000 0.00093 0.00092 2.06161 A21 2.10046 0.00011 0.00000 0.00090 0.00090 2.10136 A22 2.10934 -0.00004 0.00000 -0.00167 -0.00166 2.10768 A23 1.87176 -0.00005 0.00000 0.00334 0.00332 1.87508 A24 1.73329 0.00007 0.00000 0.00218 0.00217 1.73546 A25 2.31379 -0.00014 0.00000 0.00238 0.00235 2.31614 A26 1.86504 0.00039 0.00000 0.00283 0.00282 1.86786 A27 2.20127 0.00001 0.00000 -0.00232 -0.00231 2.19895 A28 1.55661 -0.00014 0.00000 0.00296 0.00296 1.55957 A29 1.30673 0.00005 0.00000 -0.00030 -0.00029 1.30644 A30 2.10514 -0.00038 0.00000 -0.00390 -0.00391 2.10123 A31 1.87855 -0.00005 0.00000 -0.00342 -0.00345 1.87510 A32 1.73890 0.00015 0.00000 0.00092 0.00093 1.73983 A33 2.32038 -0.00013 0.00000 -0.00431 -0.00434 2.31604 A34 1.86826 -0.00017 0.00000 -0.00127 -0.00128 1.86698 A35 2.19819 0.00026 0.00000 0.00052 0.00053 2.19872 A36 1.56886 0.00015 0.00000 -0.00086 -0.00085 1.56802 A37 1.29501 -0.00005 0.00000 0.00513 0.00514 1.30014 A38 2.10117 -0.00008 0.00000 0.00076 0.00075 2.10192 A39 1.92380 0.00007 0.00000 0.00075 0.00077 1.92456 A40 1.87317 -0.00010 0.00000 -0.00050 -0.00050 1.87267 A41 1.97998 0.00022 0.00000 0.00118 0.00115 1.98113 A42 1.85503 0.00004 0.00000 0.00000 0.00000 1.85503 A43 1.92207 -0.00021 0.00000 -0.00166 -0.00166 1.92041 A44 1.90487 -0.00002 0.00000 0.00018 0.00020 1.90507 A45 1.98110 0.00010 0.00000 0.00026 0.00023 1.98133 A46 1.92395 0.00006 0.00000 0.00011 0.00011 1.92406 A47 1.87313 -0.00001 0.00000 0.00003 0.00004 1.87317 A48 1.92039 -0.00012 0.00000 -0.00017 -0.00016 1.92022 A49 1.90618 -0.00004 0.00000 -0.00115 -0.00113 1.90504 A50 1.85411 0.00001 0.00000 0.00096 0.00095 1.85506 A51 1.90334 -0.00002 0.00000 0.00016 0.00015 1.90349 A52 2.35446 -0.00037 0.00000 -0.00130 -0.00130 2.35316 A53 2.02538 0.00038 0.00000 0.00114 0.00115 2.02653 A54 1.90903 -0.00177 0.00000 -0.00714 -0.00715 1.90189 A55 2.35135 0.00070 0.00000 0.00317 0.00316 2.35451 A56 2.02275 0.00107 0.00000 0.00404 0.00403 2.02678 A57 1.87879 0.00157 0.00000 0.00562 0.00562 1.88441 D1 -1.19723 -0.00006 0.00000 0.00017 0.00017 -1.19706 D2 -2.94690 -0.00005 0.00000 -0.00188 -0.00188 -2.94878 D3 0.59967 0.00000 0.00000 0.00054 0.00054 0.60020 D4 -1.63200 -0.00003 0.00000 -0.00049 -0.00048 -1.63248 D5 1.77114 0.00000 0.00000 0.00410 0.00410 1.77524 D6 0.02147 0.00002 0.00000 0.00205 0.00204 0.02352 D7 -2.71515 0.00007 0.00000 0.00447 0.00446 -2.71068 D8 1.33637 0.00004 0.00000 0.00344 0.00345 1.33982 D9 -0.00518 0.00004 0.00000 0.00424 0.00424 -0.00094 D10 2.96731 0.00008 0.00000 0.00516 0.00516 2.97246 D11 -2.97433 -0.00003 0.00000 0.00047 0.00047 -2.97387 D12 -0.00184 0.00001 0.00000 0.00139 0.00138 -0.00046 D13 1.05017 0.00001 0.00000 -0.00827 -0.00828 1.04189 D14 2.98773 0.00044 0.00000 -0.00334 -0.00335 2.98438 D15 -1.05914 0.00001 0.00000 -0.00681 -0.00680 -1.06595 D16 0.87843 0.00044 0.00000 -0.00188 -0.00188 0.87654 D17 -0.56168 -0.00007 0.00000 -0.01085 -0.01085 -0.57253 D18 -2.72495 -0.00003 0.00000 -0.01090 -0.01089 -2.73585 D19 1.54621 -0.00007 0.00000 -0.01211 -0.01211 1.53411 D20 1.16470 -0.00004 0.00000 -0.01152 -0.01153 1.15316 D21 -0.99858 0.00000 0.00000 -0.01157 -0.01157 -1.01016 D22 -3.01060 -0.00004 0.00000 -0.01278 -0.01279 -3.02338 D23 2.96729 -0.00010 0.00000 -0.00921 -0.00922 2.95807 D24 0.80401 -0.00006 0.00000 -0.00926 -0.00926 0.79475 D25 -1.20801 -0.00010 0.00000 -0.01046 -0.01047 -1.21848 D26 1.24913 -0.00007 0.00000 -0.00858 -0.00859 1.24053 D27 -0.91415 -0.00003 0.00000 -0.00863 -0.00863 -0.92279 D28 -2.92617 -0.00007 0.00000 -0.00984 -0.00984 -2.93601 D29 1.19417 0.00009 0.00000 0.00148 0.00148 1.19565 D30 -1.77742 0.00004 0.00000 0.00030 0.00030 -1.77713 D31 2.94412 0.00008 0.00000 0.00379 0.00379 2.94791 D32 -0.02747 0.00002 0.00000 0.00261 0.00261 -0.02486 D33 -0.60147 0.00006 0.00000 0.00131 0.00131 -0.60016 D34 2.71012 0.00000 0.00000 0.00012 0.00013 2.71025 D35 1.63317 0.00004 0.00000 -0.00033 -0.00034 1.63283 D36 -1.33842 -0.00002 0.00000 -0.00152 -0.00153 -1.33994 D37 -1.02143 -0.00024 0.00000 -0.00900 -0.00900 -1.03042 D38 -2.96680 -0.00010 0.00000 -0.00693 -0.00693 -2.97373 D39 1.08597 -0.00034 0.00000 -0.00881 -0.00882 1.07715 D40 -0.85941 -0.00020 0.00000 -0.00675 -0.00675 -0.86616 D41 2.75195 -0.00002 0.00000 -0.01197 -0.01198 2.73997 D42 -1.51818 0.00000 0.00000 -0.01186 -0.01186 -1.53004 D43 0.58741 0.00004 0.00000 -0.01124 -0.01124 0.57617 D44 1.02476 -0.00006 0.00000 -0.01127 -0.01126 1.01349 D45 3.03781 -0.00003 0.00000 -0.01115 -0.01114 3.02667 D46 -1.13979 0.00000 0.00000 -0.01054 -0.01052 -1.15031 D47 -0.77531 -0.00009 0.00000 -0.01490 -0.01490 -0.79021 D48 1.23775 -0.00006 0.00000 -0.01478 -0.01478 1.22296 D49 -2.93985 -0.00002 0.00000 -0.01417 -0.01416 -2.95401 D50 0.92755 0.00001 0.00000 -0.00674 -0.00673 0.92082 D51 2.94060 0.00004 0.00000 -0.00662 -0.00661 2.93399 D52 -1.23700 0.00008 0.00000 -0.00601 -0.00599 -1.24299 D53 -0.01696 0.00009 0.00000 0.01040 0.01041 -0.00655 D54 -0.01854 0.00020 0.00000 0.01468 0.01467 -0.00388 D55 1.83874 0.00016 0.00000 0.00950 0.00951 1.84825 D56 -1.80647 0.00012 0.00000 0.00965 0.00966 -1.79681 D57 -0.03025 0.00000 0.00000 0.01407 0.01408 -0.01617 D58 -0.03183 0.00010 0.00000 0.01835 0.01834 -0.01350 D59 1.82545 0.00007 0.00000 0.01316 0.01318 1.83863 D60 -1.81976 0.00002 0.00000 0.01332 0.01333 -1.80643 D61 -1.86224 -0.00012 0.00000 0.00546 0.00547 -1.85678 D62 -1.86383 -0.00001 0.00000 0.00974 0.00973 -1.85411 D63 -0.00655 -0.00005 0.00000 0.00456 0.00456 -0.00198 D64 2.63143 -0.00009 0.00000 0.00471 0.00471 2.63614 D65 1.77433 -0.00005 0.00000 0.01328 0.01328 1.78761 D66 1.77274 0.00006 0.00000 0.01756 0.01754 1.79028 D67 -2.65316 0.00002 0.00000 0.01237 0.01238 -2.64078 D68 -0.01518 -0.00002 0.00000 0.01253 0.01253 -0.00265 D69 -1.92359 -0.00011 0.00000 -0.01321 -0.01319 -1.93678 D70 1.22963 -0.00022 0.00000 -0.02162 -0.02161 1.20802 D71 0.01930 -0.00002 0.00000 -0.00790 -0.00789 0.01141 D72 -3.11067 -0.00014 0.00000 -0.01631 -0.01632 -3.12698 D73 -2.33061 0.00008 0.00000 -0.01249 -0.01247 -2.34308 D74 0.82261 -0.00004 0.00000 -0.02090 -0.02089 0.80172 D75 2.69877 0.00003 0.00000 -0.01480 -0.01478 2.68399 D76 -0.43119 -0.00009 0.00000 -0.02321 -0.02321 -0.45440 D77 1.94527 0.00004 0.00000 -0.00364 -0.00365 1.94162 D78 -1.19619 -0.00004 0.00000 -0.00690 -0.00692 -1.20310 D79 -0.00818 0.00009 0.00000 0.00012 0.00012 -0.00806 D80 3.13355 0.00001 0.00000 -0.00315 -0.00314 3.13041 D81 2.35501 -0.00004 0.00000 -0.00534 -0.00536 2.34965 D82 -0.78644 -0.00012 0.00000 -0.00861 -0.00863 -0.79507 D83 -2.67974 0.00001 0.00000 0.00001 0.00001 -2.67973 D84 0.46199 -0.00007 0.00000 -0.00326 -0.00325 0.45873 D85 -0.01731 0.00002 0.00000 0.01475 0.01476 -0.00255 D86 2.14790 0.00008 0.00000 0.01495 0.01495 2.16286 D87 -2.10648 0.00000 0.00000 0.01535 0.01535 -2.09113 D88 -2.18279 -0.00007 0.00000 0.01417 0.01419 -2.16861 D89 -0.01758 -0.00001 0.00000 0.01438 0.01438 -0.00320 D90 2.01122 -0.00009 0.00000 0.01477 0.01478 2.02600 D91 2.07028 0.00002 0.00000 0.01501 0.01501 2.08529 D92 -2.04770 0.00008 0.00000 0.01521 0.01521 -2.03249 D93 -0.01889 0.00000 0.00000 0.01561 0.01561 -0.00329 D94 0.02017 -0.00007 0.00000 -0.00492 -0.00495 0.01522 D95 -3.12153 -0.00001 0.00000 -0.00234 -0.00237 -3.12390 D96 -0.02436 0.00007 0.00000 0.00792 0.00792 -0.01644 D97 3.10804 0.00016 0.00000 0.01457 0.01458 3.12262 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.041626 0.001800 NO RMS Displacement 0.008702 0.001200 NO Predicted change in Energy=-5.774005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816278 -0.682625 1.288382 2 6 0 1.158945 -1.329462 0.101063 3 6 0 1.190269 1.381104 0.134034 4 6 0 0.831915 0.713831 1.304952 5 6 0 -0.636401 -0.647354 -0.908662 6 6 0 -0.617298 0.762692 -0.898025 7 1 0 1.042424 2.469499 0.043613 8 1 0 0.987865 -2.411996 -0.015827 9 6 0 2.213500 0.785882 -0.770411 10 1 0 2.091194 1.186146 -1.813570 11 1 0 3.221735 1.138224 -0.413145 12 6 0 2.194598 -0.735966 -0.790368 13 1 0 2.059361 -1.105357 -1.843304 14 1 0 3.194779 -1.122406 -0.446102 15 1 0 0.391541 -1.244502 2.132617 16 1 0 0.419198 1.264709 2.162298 17 6 0 -0.280342 1.202720 -2.278290 18 6 0 -0.313748 -1.077089 -2.297090 19 8 0 -0.092371 0.066277 -3.090793 20 1 0 -1.203678 1.407611 -0.239226 21 1 0 -1.238369 -1.286293 -0.258045 22 8 0 -0.142416 2.284175 -2.827050 23 8 0 -0.208906 -2.153080 -2.863543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394828 0.000000 3 C 2.394027 2.710947 0.000000 4 C 1.396642 2.394023 1.394532 0.000000 5 C 2.634107 2.169812 2.922085 2.984772 0.000000 6 C 2.987382 2.920671 2.171377 2.637369 1.410215 7 H 3.396539 3.801181 1.102106 2.172017 3.666067 8 H 2.172816 1.102185 3.801451 3.396995 2.559171 9 C 2.889181 2.519172 1.489735 2.494213 3.192994 10 H 3.839248 3.295936 2.154724 3.396181 3.408864 11 H 3.463655 3.257143 2.117840 2.973752 4.280074 12 C 2.494757 1.489786 2.518963 2.889495 2.834854 13 H 3.395794 2.154422 3.293581 3.837654 2.889716 14 H 2.976426 2.118226 3.259168 3.467143 3.888133 15 H 1.099473 2.173324 3.395012 2.171181 3.265368 16 H 2.171062 3.394943 2.173006 1.099474 3.768430 17 C 4.180699 3.760959 2.830870 3.783616 2.329256 18 C 3.779969 2.825535 3.770297 4.182660 1.488794 19 O 4.534719 3.701598 3.711259 4.538305 2.359435 20 H 3.283731 3.631714 2.423016 2.647538 2.234463 21 H 2.641482 2.424446 3.628638 3.275597 1.092662 22 O 5.163117 4.829675 3.370402 4.526450 3.538092 23 O 4.522358 3.367232 4.840827 5.165156 2.504301 6 7 8 9 10 6 C 0.000000 7 H 2.560185 0.000000 8 H 3.665169 4.882161 0.000000 9 C 2.833768 2.206495 3.506850 0.000000 10 H 2.890236 2.489185 4.170832 1.123989 0.000000 11 H 3.887712 2.594285 4.213323 1.126197 1.800447 12 C 3.188153 3.506854 2.205719 1.522095 2.179943 13 H 3.398185 4.168238 2.488992 2.179826 2.291918 14 H 4.276653 4.215950 2.592036 2.170172 2.901255 15 H 3.772449 4.310613 2.516835 3.983662 4.936524 16 H 3.269851 2.515702 4.311121 3.471250 4.313847 17 C 1.487379 2.957308 4.448962 2.943926 2.416697 18 C 2.331162 4.460535 2.946240 3.491187 3.337630 19 O 2.359825 4.109469 4.094407 3.349485 2.766472 20 H 1.092602 2.500515 4.409327 3.513660 3.658386 21 H 2.234646 4.404428 2.506391 4.058550 4.429290 22 O 2.502311 3.111093 5.588786 3.467707 2.687345 23 O 3.540024 5.602286 3.099804 4.345889 4.188477 11 12 13 14 15 11 H 0.000000 12 C 2.170229 0.000000 13 H 2.903467 1.124017 0.000000 14 H 2.261030 1.126152 1.800455 0.000000 15 H 4.490911 3.471810 4.313807 3.810885 0.000000 16 H 3.808296 3.984090 4.934794 4.495099 2.509538 17 C 3.968308 3.478181 3.315214 4.565040 5.088853 18 C 4.577826 2.945908 2.416271 3.967111 4.488625 19 O 4.393423 3.341523 2.749347 4.383232 5.407063 20 H 4.437014 4.055484 4.419898 5.078406 3.899239 21 H 5.078864 3.517313 3.663442 4.440161 2.893721 22 O 4.296237 4.327928 4.159869 5.330158 6.110235 23 O 5.348498 3.476075 2.698824 4.300161 5.113478 16 17 18 19 20 16 H 0.000000 17 C 4.495778 0.000000 18 C 5.089928 2.280132 0.000000 19 O 5.412293 1.409609 1.409347 0.000000 20 H 2.901976 2.247735 3.346717 3.341499 0.000000 21 H 3.887570 3.345802 2.248642 3.341739 2.694193 22 O 5.123312 1.220535 3.407097 2.234085 2.931122 23 O 6.110227 3.407201 1.220499 2.234003 4.533776 21 22 23 21 H 0.000000 22 O 4.533116 0.000000 23 O 2.932529 4.437903 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.302675 0.711877 -0.659493 2 6 0 1.361768 1.358888 0.141516 3 6 0 1.378809 -1.351966 0.126883 4 6 0 2.310872 -0.684719 -0.667321 5 6 0 -0.294507 0.706163 -1.098964 6 6 0 -0.290462 -0.704044 -1.101372 7 1 0 1.225948 -2.437801 0.016275 8 1 0 1.195952 2.444188 0.044348 9 6 0 0.971460 -0.767253 1.435121 10 1 0 -0.035730 -1.161357 1.741064 11 1 0 1.702772 -1.135131 2.208535 12 6 0 0.960038 0.754781 1.442719 13 1 0 -0.054003 1.130473 1.749295 14 1 0 1.683232 1.125774 2.222189 15 1 0 2.908147 1.276048 -1.383341 16 1 0 2.922612 -1.233407 -1.397772 17 6 0 -1.420455 -1.142887 -0.239496 18 6 0 -1.429477 1.137225 -0.237258 19 8 0 -2.076560 -0.005750 0.273770 20 1 0 0.068555 -1.343503 -1.911296 21 1 0 0.062934 1.350678 -1.905653 22 8 0 -1.876733 -2.223830 0.096776 23 8 0 -1.894800 2.214035 0.099746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199288 0.8809415 0.6754497 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 470.5612516634 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=899367. SCF Done: E(RAM1) = -0.504167998885E-01 A.U. after 14 cycles Convg = 0.7431D-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 6 0.000118023 -0.000211972 -0.000380026 2 6 -0.000122753 0.000201036 0.000317706 3 6 -0.000114257 -0.000191810 0.000070502 4 6 0.000010748 0.000109178 -0.000136688 5 6 0.000089977 -0.000378702 -0.000121311 6 6 -0.000031400 -0.000416669 0.000515258 7 1 0.000053271 0.000073931 -0.000036324 8 1 -0.000020438 -0.000043756 0.000059171 9 6 0.000015609 0.000027189 0.000049866 10 1 -0.000023230 0.000006833 0.000005310 11 1 0.000006096 -0.000001004 -0.000017379 12 6 -0.000034374 0.000034514 0.000012844 13 1 -0.000001122 -0.000003587 -0.000006555 14 1 -0.000005730 -0.000008861 0.000006868 15 1 0.000000371 -0.000002186 -0.000012087 16 1 -0.000007858 0.000000834 0.000003113 17 6 0.000006661 0.000197559 -0.000302639 18 6 -0.000152752 0.000413844 0.000558158 19 8 0.000148630 0.000086800 -0.000505446 20 1 0.000022355 -0.000020737 0.000014621 21 1 0.000007535 0.000065280 -0.000044297 22 8 0.000029314 0.000027834 -0.000140450 23 8 0.000005324 0.000034452 0.000089784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558158 RMS 0.000171708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000616087 RMS 0.000084345 Search for a saddle point. Step number 58 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 58 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 0 0 0 0 0 0 Eigenvalues --- -0.05008 -0.00127 0.00173 0.00561 0.00630 Eigenvalues --- 0.00823 0.00929 0.01009 0.01088 0.01269 Eigenvalues --- 0.01589 0.01610 0.01866 0.02180 0.02341 Eigenvalues --- 0.02483 0.02622 0.02992 0.03260 0.03351 Eigenvalues --- 0.03516 0.03815 0.05037 0.05158 0.05722 Eigenvalues --- 0.06066 0.06338 0.06430 0.06706 0.07542 Eigenvalues --- 0.07597 0.08744 0.09935 0.10123 0.10306 Eigenvalues --- 0.11080 0.11914 0.13195 0.15512 0.20038 Eigenvalues --- 0.24334 0.25601 0.26101 0.28239 0.29643 Eigenvalues --- 0.29943 0.32262 0.32305 0.32424 0.32916 Eigenvalues --- 0.33353 0.33937 0.36373 0.36580 0.36853 Eigenvalues --- 0.37483 0.40501 0.45443 0.48181 0.55270 Eigenvalues --- 0.71189 0.94916 1.16982 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.43305 -0.42592 -0.23582 -0.23554 -0.19304 R12 D64 D67 D83 D75 1 -0.17304 -0.16540 0.15180 0.14189 -0.13547 RFO step: Lambda0=2.417338933D-10 Lambda=-1.27868868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04760862 RMS(Int)= 0.00173889 Iteration 2 RMS(Cart)= 0.00196722 RMS(Int)= 0.00044856 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00044856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 -0.00041 0.00000 -0.01464 -0.01459 2.62126 R2 2.63927 0.00006 0.00000 0.00289 0.00279 2.64206 R3 2.07770 -0.00001 0.00000 0.00027 0.00027 2.07798 R4 4.10035 -0.00003 0.00000 -0.02362 -0.02359 4.07676 R5 2.08283 0.00003 0.00000 0.00091 0.00101 2.08384 R6 2.81529 -0.00002 0.00000 0.00228 0.00246 2.81774 R7 4.58154 -0.00004 0.00000 -0.00261 -0.00260 4.57894 R8 2.63528 -0.00016 0.00000 -0.00877 -0.00890 2.62638 R9 4.10331 -0.00005 0.00000 0.02832 0.02841 4.13172 R10 2.08268 0.00006 0.00000 0.00247 0.00266 2.08534 R11 2.81519 -0.00007 0.00000 -0.00034 -0.00045 2.81474 R12 4.57884 -0.00003 0.00000 0.00668 0.00674 4.58558 R13 2.07771 0.00001 0.00000 0.00076 0.00076 2.07846 R14 2.66492 -0.00016 0.00000 -0.00391 -0.00388 2.66104 R15 4.83613 0.00001 0.00000 -0.03348 -0.03358 4.80255 R16 2.81341 -0.00038 0.00000 -0.01366 -0.01370 2.79972 R17 2.06483 -0.00005 0.00000 -0.00071 -0.00058 2.06425 R18 4.83805 0.00001 0.00000 0.07590 0.07560 4.91365 R19 2.81074 0.00062 0.00000 0.02413 0.02417 2.83491 R20 2.06472 -0.00001 0.00000 -0.00071 -0.00058 2.06414 R21 2.12403 0.00000 0.00000 0.00132 0.00132 2.12535 R22 2.12820 0.00000 0.00000 -0.00131 -0.00131 2.12690 R23 2.87634 -0.00003 0.00000 -0.00050 -0.00045 2.87590 R24 2.12408 0.00001 0.00000 -0.00071 -0.00071 2.12337 R25 2.12812 0.00000 0.00000 0.00078 0.00078 2.12890 R26 2.66378 0.00002 0.00000 0.00334 0.00335 2.66713 R27 2.30648 0.00009 0.00000 0.00007 0.00007 2.30655 R28 2.66328 0.00026 0.00000 0.00646 0.00643 2.66971 R29 2.30641 -0.00007 0.00000 0.00064 0.00064 2.30705 A1 2.06125 0.00004 0.00000 0.00134 0.00083 2.06208 A2 2.10777 -0.00003 0.00000 0.00271 0.00297 2.11074 A3 2.10156 -0.00001 0.00000 -0.00307 -0.00281 2.09875 A4 1.61788 -0.00001 0.00000 -0.00710 -0.00662 1.61126 A5 2.10321 -0.00004 0.00000 0.00489 0.00489 2.10810 A6 2.08907 0.00001 0.00000 -0.01373 -0.01425 2.07482 A7 1.44537 -0.00001 0.00000 -0.00794 -0.00743 1.43795 A8 1.74316 0.00000 0.00000 0.02169 0.02128 1.76444 A9 2.02163 0.00003 0.00000 0.00601 0.00654 2.02818 A10 1.41851 0.00000 0.00000 -0.00456 -0.00468 1.41383 A11 2.20392 -0.00001 0.00000 0.02310 0.02267 2.22659 A12 1.61971 -0.00003 0.00000 0.00034 0.00096 1.62067 A13 2.10244 0.00004 0.00000 -0.00232 -0.00225 2.10019 A14 2.08873 0.00000 0.00000 0.01704 0.01615 2.10488 A15 1.45120 -0.00002 0.00000 0.00164 0.00226 1.45347 A16 1.74103 0.00002 0.00000 -0.04070 -0.04103 1.70000 A17 2.02295 -0.00004 0.00000 -0.00982 -0.00906 2.01389 A18 1.41418 0.00002 0.00000 0.02633 0.02629 1.44047 A19 2.20119 0.00002 0.00000 -0.04269 -0.04300 2.15818 A20 2.06161 -0.00001 0.00000 0.00566 0.00499 2.06660 A21 2.10136 0.00001 0.00000 -0.00439 -0.00401 2.09735 A22 2.10768 0.00001 0.00000 -0.00047 -0.00016 2.10752 A23 1.87508 0.00001 0.00000 0.01963 0.01944 1.89452 A24 1.73546 0.00003 0.00000 -0.00307 -0.00266 1.73280 A25 2.31614 0.00001 0.00000 0.02352 0.02338 2.33952 A26 1.86786 -0.00010 0.00000 -0.00828 -0.00877 1.85909 A27 2.19895 0.00001 0.00000 -0.01014 -0.00989 2.18906 A28 1.55957 0.00007 0.00000 -0.00426 -0.00394 1.55563 A29 1.30644 -0.00001 0.00000 0.00949 0.00943 1.31587 A30 2.10123 0.00007 0.00000 0.00484 0.00465 2.10588 A31 1.87510 0.00000 0.00000 -0.01692 -0.01733 1.85777 A32 1.73983 -0.00001 0.00000 0.03386 0.03417 1.77400 A33 2.31604 0.00001 0.00000 -0.02549 -0.02585 2.29018 A34 1.86698 0.00004 0.00000 0.00500 0.00481 1.87179 A35 2.19872 -0.00003 0.00000 0.00332 0.00357 2.20229 A36 1.56802 -0.00003 0.00000 0.03106 0.03140 1.59941 A37 1.30014 0.00002 0.00000 -0.00467 -0.00464 1.29551 A38 2.10192 -0.00002 0.00000 -0.01071 -0.01067 2.09125 A39 1.92456 -0.00001 0.00000 -0.00700 -0.00608 1.91848 A40 1.87267 0.00003 0.00000 0.01432 0.01513 1.88780 A41 1.98113 -0.00004 0.00000 0.00012 -0.00281 1.97832 A42 1.85503 -0.00001 0.00000 -0.00791 -0.00835 1.84668 A43 1.92041 0.00003 0.00000 -0.00267 -0.00191 1.91850 A44 1.90507 0.00000 0.00000 0.00312 0.00407 1.90914 A45 1.98133 0.00001 0.00000 0.00309 0.00039 1.98172 A46 1.92406 0.00000 0.00000 0.00139 0.00221 1.92627 A47 1.87317 -0.00001 0.00000 -0.01150 -0.01073 1.86244 A48 1.92022 0.00000 0.00000 0.00139 0.00221 1.92243 A49 1.90504 0.00000 0.00000 -0.00273 -0.00193 1.90311 A50 1.85506 0.00000 0.00000 0.00840 0.00796 1.86303 A51 1.90349 -0.00005 0.00000 -0.00444 -0.00460 1.89889 A52 2.35316 0.00016 0.00000 0.01018 0.01026 2.36342 A53 2.02653 -0.00010 0.00000 -0.00573 -0.00565 2.02088 A54 1.90189 0.00041 0.00000 0.01990 0.01954 1.92143 A55 2.35451 -0.00027 0.00000 -0.01640 -0.01631 2.33820 A56 2.02678 -0.00014 0.00000 -0.00344 -0.00336 2.02342 A57 1.88441 -0.00030 0.00000 -0.01134 -0.01169 1.87272 D1 -1.19706 0.00000 0.00000 -0.01351 -0.01363 -1.21069 D2 -2.94878 0.00000 0.00000 -0.00153 -0.00176 -2.95054 D3 0.60020 -0.00001 0.00000 0.00506 0.00461 0.60482 D4 -1.63248 0.00001 0.00000 -0.01346 -0.01361 -1.64608 D5 1.77524 0.00000 0.00000 -0.00727 -0.00717 1.76807 D6 0.02352 0.00000 0.00000 0.00471 0.00471 0.02822 D7 -2.71068 -0.00001 0.00000 0.01130 0.01108 -2.69961 D8 1.33982 0.00001 0.00000 -0.00723 -0.00714 1.33268 D9 -0.00094 0.00000 0.00000 0.02149 0.02159 0.02065 D10 2.97246 0.00000 0.00000 0.02681 0.02710 2.99957 D11 -2.97387 0.00000 0.00000 0.01469 0.01459 -2.95928 D12 -0.00046 0.00000 0.00000 0.02001 0.02010 0.01964 D13 1.04189 0.00002 0.00000 0.00124 0.00164 1.04353 D14 2.98438 -0.00008 0.00000 -0.00312 -0.00317 2.98121 D15 -1.06595 0.00001 0.00000 0.01355 0.01451 -1.05144 D16 0.87654 -0.00008 0.00000 0.00919 0.00970 0.88625 D17 -0.57253 0.00001 0.00000 -0.08942 -0.08935 -0.66188 D18 -2.73585 0.00000 0.00000 -0.09460 -0.09427 -2.83012 D19 1.53411 0.00001 0.00000 -0.09888 -0.09888 1.43523 D20 1.15316 -0.00001 0.00000 -0.08834 -0.08839 1.06478 D21 -1.01016 -0.00001 0.00000 -0.09351 -0.09331 -1.10346 D22 -3.02338 -0.00001 0.00000 -0.09780 -0.09791 -3.12130 D23 2.95807 0.00001 0.00000 -0.08315 -0.08318 2.87490 D24 0.79475 0.00001 0.00000 -0.08832 -0.08810 0.70665 D25 -1.21848 0.00001 0.00000 -0.09261 -0.09270 -1.31118 D26 1.24053 0.00000 0.00000 -0.09557 -0.09596 1.14458 D27 -0.92279 -0.00001 0.00000 -0.10075 -0.10088 -1.02366 D28 -2.93601 0.00000 0.00000 -0.10503 -0.10548 -3.04150 D29 1.19565 0.00001 0.00000 -0.01451 -0.01436 1.18129 D30 -1.77713 0.00000 0.00000 -0.01946 -0.01952 -1.79665 D31 2.94791 0.00001 0.00000 0.01806 0.01840 2.96631 D32 -0.02486 0.00001 0.00000 0.01311 0.01323 -0.01163 D33 -0.60016 0.00000 0.00000 0.02963 0.03028 -0.56989 D34 2.71025 -0.00001 0.00000 0.02468 0.02511 2.73536 D35 1.63283 0.00001 0.00000 -0.01505 -0.01491 1.61792 D36 -1.33994 0.00001 0.00000 -0.02000 -0.02007 -1.36002 D37 -1.03042 0.00004 0.00000 0.00665 0.00623 -1.02419 D38 -2.97373 -0.00001 0.00000 -0.00731 -0.00718 -2.98091 D39 1.07715 0.00003 0.00000 0.01775 0.01684 1.09399 D40 -0.86616 -0.00001 0.00000 0.00379 0.00343 -0.86273 D41 2.73997 -0.00002 0.00000 -0.12307 -0.12346 2.61652 D42 -1.53004 -0.00001 0.00000 -0.12812 -0.12817 -1.65821 D43 0.57617 -0.00001 0.00000 -0.11424 -0.11425 0.46192 D44 1.01349 0.00000 0.00000 -0.10338 -0.10344 0.91006 D45 3.02667 0.00001 0.00000 -0.10843 -0.10815 2.91852 D46 -1.15031 0.00000 0.00000 -0.09455 -0.09423 -1.24454 D47 -0.79021 -0.00001 0.00000 -0.11067 -0.11096 -0.90117 D48 1.22296 -0.00001 0.00000 -0.11572 -0.11567 1.10729 D49 -2.95401 -0.00001 0.00000 -0.10184 -0.10175 -3.05576 D50 0.92082 0.00000 0.00000 -0.10777 -0.10755 0.81327 D51 2.93399 0.00000 0.00000 -0.11281 -0.11226 2.82173 D52 -1.24299 0.00000 0.00000 -0.09894 -0.09834 -1.34133 D53 -0.00655 0.00000 0.00000 -0.00020 -0.00026 -0.00681 D54 -0.00388 0.00000 0.00000 -0.00328 -0.00275 -0.00663 D55 1.84825 0.00001 0.00000 0.03305 0.03296 1.88121 D56 -1.79681 -0.00001 0.00000 0.02508 0.02518 -1.77163 D57 -0.01617 0.00001 0.00000 -0.00279 -0.00325 -0.01942 D58 -0.01350 0.00001 0.00000 -0.00587 -0.00574 -0.01924 D59 1.83863 0.00002 0.00000 0.03047 0.02997 1.86860 D60 -1.80643 0.00000 0.00000 0.02250 0.02219 -1.78424 D61 -1.85678 0.00000 0.00000 -0.00134 -0.00145 -1.85823 D62 -1.85411 0.00001 0.00000 -0.00442 -0.00394 -1.85805 D63 -0.00198 0.00002 0.00000 0.03192 0.03177 0.02979 D64 2.63614 0.00000 0.00000 0.02394 0.02399 2.66013 D65 1.78761 0.00002 0.00000 0.02439 0.02414 1.81175 D66 1.79028 0.00002 0.00000 0.02131 0.02165 1.81193 D67 -2.64078 0.00003 0.00000 0.05765 0.05736 -2.58342 D68 -0.00265 0.00002 0.00000 0.04968 0.04958 0.04693 D69 -1.93678 0.00001 0.00000 -0.06964 -0.06967 -2.00645 D70 1.20802 0.00001 0.00000 -0.09223 -0.09206 1.11596 D71 0.01141 0.00000 0.00000 -0.05198 -0.05222 -0.04081 D72 -3.12698 0.00000 0.00000 -0.07457 -0.07461 3.08160 D73 -2.34308 -0.00002 0.00000 -0.07331 -0.07338 -2.41646 D74 0.80172 -0.00002 0.00000 -0.09590 -0.09576 0.70595 D75 2.68399 -0.00003 0.00000 -0.08086 -0.08109 2.60289 D76 -0.45440 -0.00003 0.00000 -0.10345 -0.10348 -0.55788 D77 1.94162 -0.00001 0.00000 -0.00535 -0.00544 1.93617 D78 -1.20310 0.00000 0.00000 -0.00172 -0.00168 -1.20478 D79 -0.00806 -0.00002 0.00000 -0.00187 -0.00188 -0.00994 D80 3.13041 -0.00001 0.00000 0.00176 0.00189 3.13229 D81 2.34965 -0.00001 0.00000 -0.01476 -0.01464 2.33501 D82 -0.79507 0.00000 0.00000 -0.01113 -0.01087 -0.80594 D83 -2.67973 0.00000 0.00000 0.00107 0.00078 -2.67896 D84 0.45873 0.00001 0.00000 0.00470 0.00454 0.46327 D85 -0.00255 -0.00001 0.00000 0.13443 0.13441 0.13186 D86 2.16286 -0.00001 0.00000 0.13959 0.13933 2.30218 D87 -2.09113 0.00000 0.00000 0.14892 0.14907 -1.94205 D88 -2.16861 0.00001 0.00000 0.14560 0.14588 -2.02273 D89 -0.00320 0.00001 0.00000 0.15076 0.15080 0.14759 D90 2.02600 0.00001 0.00000 0.16009 0.16055 2.18654 D91 2.08529 0.00000 0.00000 0.15484 0.15469 2.23998 D92 -2.03249 0.00000 0.00000 0.16000 0.15960 -1.87289 D93 -0.00329 0.00001 0.00000 0.16934 0.16935 0.16606 D94 0.01522 0.00002 0.00000 -0.03103 -0.03061 -0.01539 D95 -3.12390 0.00001 0.00000 -0.03393 -0.03358 3.12570 D96 -0.01644 -0.00001 0.00000 0.05070 0.05093 0.03448 D97 3.12262 -0.00001 0.00000 0.06849 0.06880 -3.09176 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.261543 0.001800 NO RMS Displacement 0.047651 0.001200 NO Predicted change in Energy=-4.207056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799330 -0.703253 1.278648 2 6 0 1.146276 -1.341855 0.097172 3 6 0 1.210792 1.370593 0.153904 4 6 0 0.845091 0.693735 1.311370 5 6 0 -0.624551 -0.631194 -0.909410 6 6 0 -0.610711 0.776867 -0.899670 7 1 0 1.099566 2.466660 0.090557 8 1 0 0.957009 -2.419713 -0.038439 9 6 0 2.187132 0.771692 -0.798289 10 1 0 1.965396 1.120285 -1.844349 11 1 0 3.209256 1.173117 -0.551547 12 6 0 2.217523 -0.749219 -0.754033 13 1 0 2.165884 -1.167816 -1.795511 14 1 0 3.200557 -1.084629 -0.317813 15 1 0 0.353119 -1.262591 2.113631 16 1 0 0.451399 1.239449 2.181388 17 6 0 -0.312042 1.228392 -2.298751 18 6 0 -0.295651 -1.046115 -2.293118 19 8 0 -0.139682 0.091138 -3.116643 20 1 0 -1.184456 1.422766 -0.231285 21 1 0 -1.247246 -1.262685 -0.271674 22 8 0 -0.190907 2.307117 -2.856849 23 8 0 -0.123011 -2.126003 -2.835783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387109 0.000000 3 C 2.394826 2.713808 0.000000 4 C 1.398121 2.389271 1.389821 0.000000 5 C 2.611557 2.157331 2.916551 2.974416 0.000000 6 C 2.987313 2.927402 2.186413 2.648579 1.408162 7 H 3.398537 3.808807 1.103515 2.167580 3.683641 8 H 2.169289 1.102719 3.803659 3.395301 2.541402 9 C 2.900884 2.520379 1.489494 2.501562 3.144201 10 H 3.799752 3.240771 2.150604 3.375736 3.263375 11 H 3.560636 3.316897 2.128502 3.047876 4.252256 12 C 2.478947 1.491086 2.516240 2.869073 2.848765 13 H 3.396136 2.156881 3.340051 3.855201 2.976520 14 H 2.908613 2.111504 3.195278 3.371207 3.897056 15 H 1.099618 2.168292 3.392608 2.170915 3.239333 16 H 2.170273 3.389681 2.169001 1.099876 3.769616 17 C 4.214758 3.804380 2.890460 3.828549 2.342219 18 C 3.751539 2.807152 3.754699 4.161815 1.481547 19 O 4.564141 3.746433 3.762614 4.576046 2.372497 20 H 3.276471 3.630885 2.426582 2.651477 2.234300 21 H 2.627724 2.423069 3.627288 3.272840 1.092354 22 O 5.210109 4.881526 3.450575 4.588066 3.551653 23 O 4.450109 3.290623 4.789931 5.107546 2.489360 6 7 8 9 10 6 C 0.000000 7 H 2.600192 0.000000 8 H 3.663003 4.890154 0.000000 9 C 2.799684 2.201309 3.503661 0.000000 10 H 2.765264 2.511224 4.099969 1.124689 0.000000 11 H 3.856210 2.556627 4.271338 1.125505 1.794802 12 C 3.216995 3.507854 2.211678 1.521858 2.178854 13 H 3.506252 4.231276 2.473040 2.180962 2.297387 14 H 4.281295 4.146394 2.625644 2.168828 2.952555 15 H 3.764085 4.307821 2.516946 3.997648 4.893173 16 H 3.291652 2.509530 4.309610 3.479947 4.302667 17 C 1.500168 3.038871 4.475285 2.950564 2.324843 18 C 2.316079 4.468570 2.922244 3.420986 3.163387 19 O 2.367924 4.179111 4.120976 3.354397 2.666314 20 H 1.092295 2.531808 4.403147 3.480372 3.551765 21 H 2.226954 4.421171 2.500371 4.026284 4.298014 22 O 2.519613 3.221487 5.621750 3.500038 2.661460 23 O 3.523214 5.581282 3.012946 4.229039 3.985319 11 12 13 14 15 11 H 0.000000 12 C 2.172536 0.000000 13 H 2.848866 1.123640 0.000000 14 H 2.269830 1.126563 1.805841 0.000000 15 H 4.603626 3.458764 4.310045 3.748532 0.000000 16 H 3.883183 3.961147 4.954806 4.382375 2.504886 17 C 3.931325 3.563117 3.483559 4.648929 5.110435 18 C 4.499159 2.961921 2.514275 4.015817 4.459506 19 O 4.354972 3.441590 2.940406 4.513654 5.425053 20 H 4.412437 4.069920 4.514720 5.052015 3.882513 21 H 5.086440 3.535668 3.739056 4.451605 2.872429 22 O 4.261629 4.423071 4.330826 5.427032 6.143651 23 O 5.215930 3.421596 2.690600 4.297760 5.046670 16 17 18 19 20 16 H 0.000000 17 C 4.544734 0.000000 18 C 5.079673 2.274573 0.000000 19 O 5.453175 1.411384 1.412751 0.000000 20 H 2.920722 2.252399 3.337140 3.345158 0.000000 21 H 3.894044 3.345013 2.244698 3.339668 2.686488 22 O 5.190019 1.220571 3.401900 2.231743 2.943264 23 O 6.068625 3.402367 1.220839 2.234921 4.528116 21 22 23 21 H 0.000000 22 O 4.532380 0.000000 23 O 2.929826 4.433689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327744 0.585833 -0.688342 2 6 0 1.433834 1.297700 0.097941 3 6 0 1.326702 -1.413021 0.170548 4 6 0 2.280829 -0.810695 -0.640900 5 6 0 -0.248467 0.684061 -1.105132 6 6 0 -0.330001 -0.721466 -1.077445 7 1 0 1.149230 -2.500442 0.109195 8 1 0 1.307140 2.385038 -0.034856 9 6 0 0.893600 -0.765919 1.440302 10 1 0 -0.173943 -1.039354 1.665049 11 1 0 1.504393 -1.198719 2.280766 12 6 0 1.049957 0.747848 1.429722 13 1 0 0.107653 1.236839 1.797846 14 1 0 1.868026 1.037852 2.147918 15 1 0 2.947167 1.094018 -1.441482 16 1 0 2.878085 -1.408066 -1.345286 17 6 0 -1.516242 -1.081597 -0.232671 18 6 0 -1.349387 1.186777 -0.250594 19 8 0 -2.115070 0.105731 0.240256 20 1 0 0.003736 -1.402359 -1.863647 21 1 0 0.124631 1.280296 -1.940918 22 8 0 -2.049905 -2.121721 0.118241 23 8 0 -1.700967 2.298211 0.112109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253879 0.8761216 0.6727065 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 470.3453211973 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=899367. SCF Done: E(RAM1) = -0.492790798039E-01 A.U. after 16 cycles Convg = 0.2844D-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 6 -0.001993548 0.002617805 0.007026888 2 6 0.002926529 -0.003123802 -0.005075642 3 6 0.001916969 0.002512388 -0.002320503 4 6 -0.000140722 0.000163051 0.002362670 5 6 -0.002591896 0.005887126 -0.001147921 6 6 -0.000935825 0.005890808 -0.005251311 7 1 -0.001062110 -0.000838714 -0.000348001 8 1 0.000607828 0.000127621 -0.000159383 9 6 0.000158050 -0.000685159 -0.000441738 10 1 0.001341968 0.000134983 -0.000012395 11 1 -0.000142311 -0.000340293 0.001004544 12 6 -0.000023994 -0.000600045 -0.000636133 13 1 -0.000542695 0.000330064 0.000119072 14 1 0.000206393 -0.000230892 -0.000756193 15 1 -0.000269280 0.000044946 0.000171763 16 1 -0.000207866 0.000036406 -0.000177616 17 6 -0.000589834 -0.003465453 0.004929644 18 6 0.002453959 -0.004834163 -0.007587608 19 8 -0.000315438 -0.001262790 0.007244426 20 1 0.000217160 0.000088628 -0.000013291 21 1 0.000724213 -0.001133573 0.000646100 22 8 -0.000988862 -0.000717908 0.002158444 23 8 -0.000748690 -0.000601031 -0.001735816 ------------------------------------------------------------------- Cartesian Forces: Max 0.007587608 RMS 0.002494492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009607230 RMS 0.001301540 Search for a saddle point. Step number 59 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 55 56 58 59 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 0 0 0 0 0 0 0 Eigenvalues --- -0.05007 -0.00221 0.00204 0.00605 0.00637 Eigenvalues --- 0.00821 0.00929 0.01014 0.01086 0.01263 Eigenvalues --- 0.01592 0.01610 0.01875 0.02187 0.02344 Eigenvalues --- 0.02493 0.02625 0.02993 0.03258 0.03353 Eigenvalues --- 0.03516 0.03818 0.05057 0.05162 0.05746 Eigenvalues --- 0.06078 0.06341 0.06431 0.06708 0.07544 Eigenvalues --- 0.07597 0.08766 0.09950 0.10146 0.10312 Eigenvalues --- 0.11034 0.11932 0.13201 0.15472 0.20061 Eigenvalues --- 0.24608 0.25624 0.26120 0.28299 0.29643 Eigenvalues --- 0.30309 0.32255 0.32288 0.32409 0.33001 Eigenvalues --- 0.33368 0.33946 0.36375 0.36568 0.36849 Eigenvalues --- 0.37524 0.40475 0.45563 0.48188 0.55334 Eigenvalues --- 0.71192 0.94927 1.16985 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43429 0.42517 0.23851 0.23643 0.19605 R12 D64 D67 D83 D75 1 0.16873 0.16256 -0.15088 -0.13569 0.13343 RFO step: Lambda0=2.906816713D-06 Lambda=-2.23385162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07369447 RMS(Int)= 0.00573140 Iteration 2 RMS(Cart)= 0.00469052 RMS(Int)= 0.00154649 Iteration 3 RMS(Cart)= 0.00002539 RMS(Int)= 0.00154631 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00154631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62126 0.00749 0.00000 0.03531 0.03550 2.65675 R2 2.64206 0.00017 0.00000 -0.00663 -0.00638 2.63569 R3 2.07798 0.00022 0.00000 -0.00108 -0.00108 2.07690 R4 4.07676 0.00102 0.00000 0.00748 0.00438 4.08115 R5 2.08384 -0.00032 0.00000 0.00148 0.00423 2.08807 R6 2.81774 0.00024 0.00000 -0.00159 -0.00130 2.81644 R7 4.57894 0.00043 0.00000 0.05356 0.05344 4.63237 R8 2.62638 0.00240 0.00000 0.01702 0.01707 2.64346 R9 4.13172 0.00085 0.00000 -0.01975 -0.02252 4.10920 R10 2.08534 -0.00060 0.00000 -0.00203 0.00024 2.08559 R11 2.81474 0.00136 0.00000 -0.00305 -0.00248 2.81225 R12 4.58558 0.00024 0.00000 -0.05999 -0.05960 4.52598 R13 2.07846 -0.00005 0.00000 -0.00091 -0.00091 2.07756 R14 2.66104 0.00195 0.00000 0.01194 0.01042 2.67146 R15 4.80255 0.00049 0.00000 0.01889 0.01909 4.82164 R16 2.79972 0.00541 0.00000 0.02712 0.02721 2.82693 R17 2.06425 0.00031 0.00000 0.00053 0.00210 2.06635 R18 4.91365 -0.00014 0.00000 -0.03791 -0.03755 4.87610 R19 2.83491 -0.00961 0.00000 -0.05629 -0.05652 2.77839 R20 2.06414 -0.00017 0.00000 0.00190 0.00336 2.06749 R21 2.12535 -0.00021 0.00000 -0.00169 -0.00169 2.12366 R22 2.12690 -0.00003 0.00000 0.00074 0.00074 2.12764 R23 2.87590 0.00040 0.00000 -0.00009 0.00098 2.87687 R24 2.12337 -0.00021 0.00000 -0.00021 -0.00021 2.12317 R25 2.12890 -0.00004 0.00000 -0.00007 -0.00007 2.12882 R26 2.66713 -0.00065 0.00000 -0.00511 -0.00503 2.66210 R27 2.30655 -0.00172 0.00000 -0.00099 -0.00099 2.30556 R28 2.66971 -0.00424 0.00000 -0.01812 -0.01784 2.65187 R29 2.30705 0.00120 0.00000 0.00029 0.00029 2.30734 A1 2.06208 -0.00111 0.00000 -0.01097 -0.01134 2.05074 A2 2.11074 0.00069 0.00000 -0.00070 -0.00046 2.11028 A3 2.09875 0.00040 0.00000 0.01089 0.01081 2.10956 A4 1.61126 -0.00005 0.00000 -0.02850 -0.03058 1.58068 A5 2.10810 0.00047 0.00000 0.00397 0.00439 2.11249 A6 2.07482 0.00001 0.00000 0.00480 0.00563 2.08045 A7 1.43795 -0.00005 0.00000 -0.07477 -0.07443 1.36352 A8 1.76444 0.00016 0.00000 0.02891 0.02916 1.79360 A9 2.02818 -0.00044 0.00000 -0.01096 -0.01172 2.01645 A10 1.41383 0.00001 0.00000 0.05346 0.05441 1.46824 A11 2.22659 0.00019 0.00000 0.03234 0.02896 2.25555 A12 1.62067 0.00017 0.00000 0.03047 0.02900 1.64967 A13 2.10019 -0.00077 0.00000 -0.02245 -0.02244 2.07775 A14 2.10488 0.00032 0.00000 -0.00090 -0.00081 2.10407 A15 1.45347 -0.00010 0.00000 0.06786 0.06819 1.52166 A16 1.70000 0.00005 0.00000 -0.00165 -0.00191 1.69809 A17 2.01389 0.00048 0.00000 0.01594 0.01605 2.02995 A18 1.44047 -0.00032 0.00000 -0.05661 -0.05535 1.38512 A19 2.15818 0.00001 0.00000 -0.00504 -0.00834 2.14984 A20 2.06660 0.00008 0.00000 -0.00096 -0.00150 2.06510 A21 2.09735 0.00003 0.00000 0.00521 0.00530 2.10264 A22 2.10752 -0.00013 0.00000 -0.00383 -0.00355 2.10396 A23 1.89452 -0.00015 0.00000 -0.00690 -0.01081 1.88371 A24 1.73280 -0.00020 0.00000 -0.05426 -0.05286 1.67994 A25 2.33952 -0.00027 0.00000 -0.01040 -0.01866 2.32086 A26 1.85909 0.00126 0.00000 0.01365 0.01295 1.87204 A27 2.18906 -0.00005 0.00000 0.00215 0.00486 2.19393 A28 1.55563 -0.00071 0.00000 -0.09711 -0.09518 1.46045 A29 1.31587 -0.00010 0.00000 0.06799 0.06919 1.38507 A30 2.10588 -0.00090 0.00000 -0.00058 -0.00257 2.10331 A31 1.85777 0.00014 0.00000 0.00153 -0.00207 1.85570 A32 1.77400 0.00011 0.00000 0.05052 0.05146 1.82546 A33 2.29018 0.00005 0.00000 0.00547 -0.00263 2.28756 A34 1.87179 -0.00079 0.00000 -0.01096 -0.01047 1.86132 A35 2.20229 0.00067 0.00000 -0.00725 -0.00579 2.19650 A36 1.59941 0.00024 0.00000 0.09279 0.09468 1.69410 A37 1.29551 -0.00022 0.00000 -0.06505 -0.06356 1.23195 A38 2.09125 0.00017 0.00000 0.00699 0.00527 2.09652 A39 1.91848 0.00033 0.00000 0.01209 0.01222 1.93070 A40 1.88780 -0.00046 0.00000 -0.00548 -0.00519 1.88261 A41 1.97832 0.00057 0.00000 -0.00428 -0.00494 1.97338 A42 1.84668 0.00004 0.00000 -0.00243 -0.00253 1.84415 A43 1.91850 -0.00063 0.00000 -0.00325 -0.00404 1.91446 A44 1.90914 0.00012 0.00000 0.00341 0.00462 1.91377 A45 1.98172 -0.00001 0.00000 0.00501 0.00353 1.98526 A46 1.92627 0.00008 0.00000 -0.00454 -0.00390 1.92237 A47 1.86244 0.00006 0.00000 0.00081 0.00109 1.86352 A48 1.92243 -0.00012 0.00000 -0.00014 -0.00074 1.92169 A49 1.90311 0.00005 0.00000 -0.00182 -0.00029 1.90282 A50 1.86303 -0.00006 0.00000 0.00048 0.00023 1.86326 A51 1.89889 0.00145 0.00000 0.01504 0.01461 1.91350 A52 2.36342 -0.00270 0.00000 -0.02179 -0.02158 2.34184 A53 2.02088 0.00125 0.00000 0.00675 0.00692 2.02780 A54 1.92143 -0.00552 0.00000 -0.03340 -0.03335 1.88808 A55 2.33820 0.00403 0.00000 0.03579 0.03578 2.37398 A56 2.02342 0.00149 0.00000 -0.00232 -0.00238 2.02104 A57 1.87272 0.00362 0.00000 0.01688 0.01683 1.88955 D1 -1.21069 -0.00004 0.00000 -0.01106 -0.00949 -1.22017 D2 -2.95054 0.00010 0.00000 -0.00178 0.00007 -2.95047 D3 0.60482 0.00012 0.00000 0.00673 0.00745 0.61226 D4 -1.64608 -0.00007 0.00000 0.01239 0.01513 -1.63095 D5 1.76807 -0.00017 0.00000 -0.01541 -0.01516 1.75291 D6 0.02822 -0.00004 0.00000 -0.00613 -0.00561 0.02262 D7 -2.69961 -0.00002 0.00000 0.00239 0.00177 -2.69784 D8 1.33268 -0.00021 0.00000 0.00805 0.00946 1.34213 D9 0.02065 -0.00008 0.00000 -0.01229 -0.01224 0.00840 D10 2.99957 -0.00018 0.00000 -0.00976 -0.01094 2.98862 D11 -2.95928 0.00003 0.00000 -0.00688 -0.00548 -2.96475 D12 0.01964 -0.00008 0.00000 -0.00435 -0.00418 0.01546 D13 1.04353 -0.00025 0.00000 0.13240 0.13251 1.17603 D14 2.98121 0.00100 0.00000 0.12237 0.12231 3.10351 D15 -1.05144 -0.00027 0.00000 0.12994 0.13018 -0.92125 D16 0.88625 0.00098 0.00000 0.11991 0.11998 1.00623 D17 -0.66188 0.00006 0.00000 0.02795 0.02765 -0.63423 D18 -2.83012 0.00016 0.00000 0.02794 0.02904 -2.80107 D19 1.43523 0.00015 0.00000 0.02924 0.03016 1.46539 D20 1.06478 0.00009 0.00000 0.01280 0.01047 1.07524 D21 -1.10346 0.00019 0.00000 0.01280 0.01186 -1.09160 D22 -3.12130 0.00019 0.00000 0.01409 0.01298 -3.10832 D23 2.87490 -0.00013 0.00000 0.03280 0.03114 2.90603 D24 0.70665 -0.00003 0.00000 0.03280 0.03253 0.73918 D25 -1.31118 -0.00003 0.00000 0.03409 0.03365 -1.27753 D26 1.14458 0.00013 0.00000 -0.05312 -0.05541 1.08917 D27 -1.02366 0.00022 0.00000 -0.05313 -0.05402 -1.07768 D28 -3.04150 0.00022 0.00000 -0.05183 -0.05290 -3.09440 D29 1.18129 0.00016 0.00000 -0.00456 -0.00611 1.17518 D30 -1.79665 0.00026 0.00000 -0.00799 -0.00826 -1.80491 D31 2.96631 -0.00026 0.00000 -0.00275 -0.00466 2.96165 D32 -0.01163 -0.00017 0.00000 -0.00618 -0.00681 -0.01844 D33 -0.56989 -0.00005 0.00000 -0.02108 -0.02151 -0.59140 D34 2.73536 0.00004 0.00000 -0.02450 -0.02367 2.71169 D35 1.61792 -0.00002 0.00000 0.01618 0.01400 1.63193 D36 -1.36002 0.00008 0.00000 0.01276 0.01185 -1.34817 D37 -1.02419 -0.00132 0.00000 0.11663 0.11671 -0.90748 D38 -2.98091 -0.00054 0.00000 0.10781 0.10778 -2.87312 D39 1.09399 -0.00095 0.00000 0.12104 0.12112 1.21511 D40 -0.86273 -0.00017 0.00000 0.11223 0.11219 -0.75053 D41 2.61652 0.00049 0.00000 0.05913 0.05839 2.67490 D42 -1.65821 0.00046 0.00000 0.05963 0.05897 -1.59924 D43 0.46192 0.00066 0.00000 0.05730 0.05799 0.51991 D44 0.91006 0.00018 0.00000 0.02435 0.02546 0.93552 D45 2.91852 0.00016 0.00000 0.02485 0.02604 2.94456 D46 -1.24454 0.00035 0.00000 0.02252 0.02506 -1.21947 D47 -0.90117 0.00042 0.00000 0.03357 0.03380 -0.86737 D48 1.10729 0.00039 0.00000 0.03408 0.03438 1.14167 D49 -3.05576 0.00058 0.00000 0.03175 0.03340 -3.02236 D50 0.81327 0.00036 0.00000 -0.03293 -0.03258 0.78069 D51 2.82173 0.00033 0.00000 -0.03243 -0.03200 2.78973 D52 -1.34133 0.00053 0.00000 -0.03476 -0.03297 -1.37430 D53 -0.00681 0.00028 0.00000 -0.14275 -0.14272 -0.14954 D54 -0.00663 0.00057 0.00000 -0.21779 -0.21833 -0.22496 D55 1.88121 0.00013 0.00000 -0.08976 -0.09002 1.79119 D56 -1.77163 0.00019 0.00000 -0.11020 -0.10990 -1.88153 D57 -0.01942 0.00017 0.00000 -0.22185 -0.22009 -0.23951 D58 -0.01924 0.00046 0.00000 -0.29689 -0.29570 -0.31494 D59 1.86860 0.00002 0.00000 -0.16886 -0.16739 1.70121 D60 -1.78424 0.00008 0.00000 -0.18930 -0.18727 -1.97151 D61 -1.85823 0.00002 0.00000 -0.08457 -0.08433 -1.94257 D62 -1.85805 0.00031 0.00000 -0.15960 -0.15994 -2.01799 D63 0.02979 -0.00012 0.00000 -0.03158 -0.03163 -0.00184 D64 2.66013 -0.00007 0.00000 -0.05202 -0.05151 2.60862 D65 1.81175 -0.00033 0.00000 -0.11338 -0.11353 1.69822 D66 1.81193 -0.00004 0.00000 -0.18841 -0.18913 1.62280 D67 -2.58342 -0.00047 0.00000 -0.06039 -0.06082 -2.64424 D68 0.04693 -0.00042 0.00000 -0.08083 -0.08070 -0.03377 D69 -2.00645 0.00016 0.00000 0.05448 0.05701 -1.94944 D70 1.11596 0.00011 0.00000 0.05901 0.06077 1.17673 D71 -0.04081 0.00030 0.00000 0.02997 0.02865 -0.01217 D72 3.08160 0.00024 0.00000 0.03449 0.03240 3.11400 D73 -2.41646 0.00052 0.00000 0.07732 0.08058 -2.33588 D74 0.70595 0.00047 0.00000 0.08185 0.08433 0.79028 D75 2.60289 0.00089 0.00000 0.05781 0.05839 2.66128 D76 -0.55788 0.00084 0.00000 0.06234 0.06214 -0.49573 D77 1.93617 -0.00006 0.00000 0.04325 0.04081 1.97698 D78 -1.20478 -0.00015 0.00000 0.05386 0.05218 -1.15260 D79 -0.00994 0.00002 0.00000 0.02437 0.02528 0.01534 D80 3.13229 -0.00008 0.00000 0.03499 0.03665 -3.11424 D81 2.33501 -0.00009 0.00000 0.06951 0.06649 2.40150 D82 -0.80594 -0.00019 0.00000 0.08013 0.07787 -0.72808 D83 -2.67896 -0.00023 0.00000 0.04775 0.04727 -2.63169 D84 0.46327 -0.00033 0.00000 0.05837 0.05864 0.52192 D85 0.13186 -0.00014 0.00000 -0.05612 -0.05638 0.07548 D86 2.30218 -0.00013 0.00000 -0.05850 -0.05949 2.24270 D87 -1.94205 -0.00024 0.00000 -0.05907 -0.05980 -2.00185 D88 -2.02273 -0.00050 0.00000 -0.06636 -0.06572 -2.08844 D89 0.14759 -0.00049 0.00000 -0.06874 -0.06882 0.07877 D90 2.18654 -0.00060 0.00000 -0.06931 -0.06914 2.11741 D91 2.23998 -0.00026 0.00000 -0.06354 -0.06301 2.17697 D92 -1.87289 -0.00025 0.00000 -0.06592 -0.06612 -1.93901 D93 0.16606 -0.00036 0.00000 -0.06649 -0.06643 0.09963 D94 -0.01539 0.00004 0.00000 -0.00613 -0.00784 -0.02323 D95 3.12570 0.00011 0.00000 -0.01442 -0.01694 3.10877 D96 0.03448 -0.00025 0.00000 -0.01463 -0.01280 0.02168 D97 -3.09176 -0.00026 0.00000 -0.01880 -0.01626 -3.10801 Item Value Threshold Converged? Maximum Force 0.009607 0.000450 NO RMS Force 0.001302 0.000300 NO Maximum Displacement 0.317308 0.001800 NO RMS Displacement 0.075771 0.001200 NO Predicted change in Energy=-1.705273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805142 -0.734039 1.259892 2 6 0 1.162679 -1.325927 0.035811 3 6 0 1.191554 1.377170 0.188999 4 6 0 0.827494 0.658629 1.332659 5 6 0 -0.657895 -0.600230 -0.871363 6 6 0 -0.577767 0.809481 -0.940454 7 1 0 1.049762 2.471592 0.176062 8 1 0 0.995900 -2.402909 -0.146467 9 6 0 2.202631 0.831881 -0.757078 10 1 0 2.034603 1.236003 -1.792147 11 1 0 3.213112 1.215217 -0.441445 12 6 0 2.222092 -0.689836 -0.797446 13 1 0 2.146834 -1.048997 -1.859360 14 1 0 3.211024 -1.055076 -0.400366 15 1 0 0.370626 -1.334213 2.071612 16 1 0 0.422191 1.177496 2.213101 17 6 0 -0.250952 1.144939 -2.334127 18 6 0 -0.378389 -1.128435 -2.242762 19 8 0 -0.155891 -0.036435 -3.095584 20 1 0 -1.143812 1.514416 -0.324295 21 1 0 -1.274929 -1.170792 -0.171791 22 8 0 -0.045010 2.188565 -2.931584 23 8 0 -0.290923 -2.231762 -2.758359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405894 0.000000 3 C 2.398610 2.707589 0.000000 4 C 1.394746 2.394290 1.398856 0.000000 5 C 2.588558 2.159651 2.907739 2.940887 0.000000 6 C 3.022650 2.922707 2.174496 2.676669 1.413676 7 H 3.392727 3.801785 1.103644 2.161933 3.667326 8 H 2.190745 1.104958 3.799977 3.404290 2.551502 9 C 2.910885 2.523155 1.488180 2.507592 3.201033 10 H 3.835046 3.265757 2.157684 3.399248 3.386613 11 H 3.534469 3.299919 2.123767 3.024634 4.297136 12 C 2.498468 1.490398 2.511493 2.881077 2.882329 13 H 3.410142 2.153352 3.315814 3.853002 3.007330 14 H 2.940712 2.111712 3.215810 3.409014 3.923934 15 H 1.099046 2.184469 3.401434 2.173982 3.202762 16 H 2.170075 3.399418 2.174576 1.099397 3.720325 17 C 4.190808 3.704071 2.915634 3.852903 2.313201 18 C 3.718182 2.757860 3.828347 4.175091 1.495948 19 O 4.514466 3.634151 3.821305 4.589062 2.348836 20 H 3.370996 3.676564 2.395045 2.713653 2.237661 21 H 2.562648 2.451346 3.564522 3.167070 1.093467 22 O 5.180043 4.755586 3.453330 4.613647 3.521011 23 O 4.426158 3.277329 4.889688 5.132411 2.521372 6 7 8 9 10 6 C 0.000000 7 H 2.580324 0.000000 8 H 3.664191 4.885457 0.000000 9 C 2.786529 2.210997 3.506126 0.000000 10 H 2.780608 2.523973 4.126603 1.123795 0.000000 11 H 3.845049 2.576796 4.253691 1.125897 1.792682 12 C 3.179247 3.509516 2.204981 1.522377 2.175646 13 H 3.423709 4.212013 2.468143 2.180789 2.288742 14 H 4.257136 4.176208 2.605359 2.169034 2.927467 15 H 3.816728 4.305634 2.540267 4.006207 4.929854 16 H 3.328703 2.493604 4.326200 3.480141 4.318022 17 C 1.470260 3.122965 4.350601 2.933455 2.350702 18 C 2.343348 4.566237 2.812011 3.565356 3.408248 19 O 2.353325 4.295051 3.952735 3.432959 2.848914 20 H 1.094071 2.445058 4.467149 3.442649 3.512040 21 H 2.235701 4.334991 2.583683 4.055451 4.401274 22 O 2.479980 3.306977 5.470101 3.408952 2.555481 23 O 3.554746 5.703490 2.916707 4.428187 4.285678 11 12 13 14 15 11 H 0.000000 12 C 2.176714 0.000000 13 H 2.876473 1.123531 0.000000 14 H 2.270666 1.126525 1.805879 0.000000 15 H 4.571081 3.474859 4.323055 3.775772 0.000000 16 H 3.851920 3.973659 4.951425 4.426305 2.516219 17 C 3.948028 3.441473 3.284530 4.534840 5.093436 18 C 4.651487 3.007292 2.555397 4.035305 4.383742 19 O 4.467803 3.370930 2.802868 4.431472 5.353630 20 H 4.368756 4.051161 4.444756 5.056943 4.018529 21 H 5.090016 3.584957 3.817222 4.493262 2.787008 22 O 4.214684 4.240222 4.054090 5.246906 6.133081 23 O 5.433969 3.540898 2.854783 4.382733 4.957001 16 17 18 19 20 16 H 0.000000 17 C 4.596898 0.000000 18 C 5.080646 2.278776 0.000000 19 O 5.476307 1.408722 1.403308 0.000000 20 H 3.000710 2.230053 3.354259 3.325833 0.000000 21 H 3.752650 3.329690 2.257100 3.329801 2.692729 22 O 5.263870 1.220049 3.404131 2.233789 2.908573 23 O 6.070172 3.403481 1.220991 2.225178 4.548179 21 22 23 21 H 0.000000 22 O 4.518233 0.000000 23 O 2.963825 4.430549 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.244227 0.860069 -0.613756 2 6 0 1.260519 1.363585 0.255340 3 6 0 1.478653 -1.324460 0.014781 4 6 0 2.354067 -0.525612 -0.728383 5 6 0 -0.295691 0.698875 -1.086473 6 6 0 -0.291035 -0.714783 -1.091985 7 1 0 1.435652 -2.407758 -0.191730 8 1 0 0.999362 2.437230 0.259306 9 6 0 1.017721 -0.891011 1.361756 10 1 0 0.015182 -1.339300 1.600225 11 1 0 1.729585 -1.315751 2.123654 12 6 0 0.951392 0.622582 1.510983 13 1 0 -0.056364 0.928261 1.902530 14 1 0 1.710203 0.949670 2.276672 15 1 0 2.791056 1.527324 -1.294676 16 1 0 3.003120 -0.971899 -1.495345 17 6 0 -1.419085 -1.142935 -0.251834 18 6 0 -1.444145 1.135627 -0.233148 19 8 0 -2.103325 -0.011612 0.234398 20 1 0 0.055724 -1.351214 -1.911561 21 1 0 0.074733 1.341361 -1.890008 22 8 0 -1.853468 -2.227323 0.100209 23 8 0 -1.905457 2.202742 0.140048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212267 0.8778639 0.6740480 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 470.3686445987 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=899367. SCF Done: E(RAM1) = -0.485818420706E-01 A.U. after 16 cycles Convg = 0.5040D-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 6 0.003295586 -0.001663567 -0.007972196 2 6 -0.005403606 0.003013896 0.006645607 3 6 -0.002471290 0.000448088 0.000773621 4 6 0.001272113 -0.000557420 -0.002293277 5 6 0.003066678 -0.007656166 -0.002281440 6 6 -0.003553622 -0.005560707 0.015061954 7 1 0.000228350 -0.000730865 -0.001668130 8 1 -0.000102031 0.001822312 0.001482711 9 6 0.000555920 -0.001159574 0.000709258 10 1 0.000290442 0.001012361 0.000091162 11 1 0.000036445 -0.000834642 0.000860532 12 6 -0.000544218 -0.000171229 0.000816561 13 1 -0.000763689 0.000301778 -0.000074150 14 1 0.000174093 -0.000189782 -0.000742618 15 1 0.000324564 -0.000023505 -0.000278992 16 1 -0.000007956 0.000042012 -0.000135578 17 6 0.003200902 0.005606539 -0.008442797 18 6 -0.001196985 0.001744547 0.005482655 19 8 0.002703421 0.002652701 -0.006251349 20 1 -0.000211041 -0.000808190 0.000138971 21 1 0.000367344 0.000128338 -0.000818667 22 8 -0.000114069 0.002491090 -0.003908646 23 8 -0.001147352 0.000091982 0.002804810 ------------------------------------------------------------------- Cartesian Forces: Max 0.015061954 RMS 0.003333223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014492116 RMS 0.001646038 Search for a saddle point. Step number 60 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 48 59 60 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05012 0.00003 0.00222 0.00599 0.00614 Eigenvalues --- 0.00828 0.00934 0.01009 0.01086 0.01281 Eigenvalues --- 0.01591 0.01612 0.01879 0.02181 0.02345 Eigenvalues --- 0.02485 0.02621 0.02993 0.03257 0.03353 Eigenvalues --- 0.03516 0.03812 0.05089 0.05182 0.05739 Eigenvalues --- 0.06073 0.06344 0.06430 0.06709 0.07553 Eigenvalues --- 0.07604 0.08772 0.09944 0.10138 0.10321 Eigenvalues --- 0.11047 0.11984 0.13213 0.15504 0.20091 Eigenvalues --- 0.24827 0.25598 0.26166 0.28405 0.29626 Eigenvalues --- 0.31015 0.32119 0.32272 0.32382 0.33166 Eigenvalues --- 0.33505 0.33934 0.36384 0.36577 0.36867 Eigenvalues --- 0.37646 0.40565 0.45710 0.48235 0.55437 Eigenvalues --- 0.71223 0.95223 1.16990 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 0.43592 0.42314 0.23903 0.23632 0.19387 R12 D64 D67 D83 D75 1 0.17145 0.16229 -0.15102 -0.13830 0.13335 RFO step: Lambda0=2.606453735D-05 Lambda=-2.80451764D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02910079 RMS(Int)= 0.00070209 Iteration 2 RMS(Cart)= 0.00063147 RMS(Int)= 0.00030556 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00030556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65675 -0.00849 0.00000 -0.02567 -0.02580 2.63096 R2 2.63569 -0.00059 0.00000 0.00471 0.00439 2.64008 R3 2.07690 -0.00032 0.00000 0.00073 0.00073 2.07763 R4 4.08115 -0.00105 0.00000 0.01879 0.01852 4.09966 R5 2.08807 -0.00113 0.00000 -0.00713 -0.00682 2.08125 R6 2.81644 -0.00064 0.00000 -0.00019 -0.00010 2.81634 R7 4.63237 -0.00077 0.00000 -0.01258 -0.01280 4.61957 R8 2.64346 -0.00293 0.00000 -0.00702 -0.00720 2.63626 R9 4.10920 -0.00108 0.00000 -0.00413 -0.00424 4.10496 R10 2.08559 0.00003 0.00000 -0.00444 -0.00427 2.08132 R11 2.81225 -0.00072 0.00000 0.00208 0.00226 2.81451 R12 4.52598 0.00007 0.00000 0.01804 0.01785 4.54383 R13 2.07756 -0.00009 0.00000 -0.00002 -0.00002 2.07754 R14 2.67146 -0.00029 0.00000 -0.00616 -0.00623 2.66523 R15 4.82164 -0.00118 0.00000 0.01102 0.01110 4.83274 R16 2.82693 -0.00442 0.00000 -0.02100 -0.02102 2.80592 R17 2.06635 -0.00033 0.00000 -0.00298 -0.00264 2.06371 R18 4.87610 -0.00097 0.00000 -0.03156 -0.03140 4.84470 R19 2.77839 0.01449 0.00000 0.04427 0.04424 2.82263 R20 2.06749 -0.00026 0.00000 -0.00305 -0.00272 2.06477 R21 2.12366 0.00024 0.00000 0.00033 0.00033 2.12399 R22 2.12764 -0.00001 0.00000 0.00037 0.00037 2.12801 R23 2.87687 -0.00059 0.00000 -0.00108 -0.00076 2.87611 R24 2.12317 0.00002 0.00000 0.00061 0.00061 2.12378 R25 2.12882 -0.00005 0.00000 -0.00042 -0.00042 2.12840 R26 2.66210 0.00147 0.00000 0.00192 0.00198 2.66408 R27 2.30556 0.00403 0.00000 -0.00082 -0.00082 2.30474 R28 2.65187 0.00701 0.00000 0.01472 0.01479 2.66666 R29 2.30734 -0.00135 0.00000 -0.00074 -0.00074 2.30660 A1 2.05074 0.00150 0.00000 0.00992 0.00974 2.06048 A2 2.11028 -0.00096 0.00000 -0.00240 -0.00230 2.10798 A3 2.10956 -0.00054 0.00000 -0.00791 -0.00785 2.10171 A4 1.58068 0.00036 0.00000 0.01748 0.01751 1.59819 A5 2.11249 -0.00020 0.00000 -0.00603 -0.00630 2.10620 A6 2.08045 -0.00043 0.00000 0.00287 0.00294 2.08339 A7 1.36352 0.00055 0.00000 0.03118 0.03141 1.39494 A8 1.79360 -0.00011 0.00000 -0.02627 -0.02646 1.76714 A9 2.01645 0.00041 0.00000 0.00666 0.00688 2.02333 A10 1.46824 -0.00006 0.00000 -0.01786 -0.01784 1.45040 A11 2.25555 -0.00011 0.00000 -0.02597 -0.02662 2.22894 A12 1.64967 -0.00020 0.00000 -0.00942 -0.00916 1.64051 A13 2.07775 0.00127 0.00000 0.01971 0.01923 2.09698 A14 2.10407 -0.00122 0.00000 -0.01718 -0.01715 2.08692 A15 1.52166 0.00016 0.00000 -0.01721 -0.01686 1.50479 A16 1.69809 0.00039 0.00000 0.02328 0.02293 1.72102 A17 2.02995 -0.00012 0.00000 -0.00228 -0.00172 2.02823 A18 1.38512 0.00021 0.00000 0.00013 0.00024 1.38536 A19 2.14984 0.00040 0.00000 0.02624 0.02564 2.17548 A20 2.06510 0.00024 0.00000 -0.00101 -0.00124 2.06385 A21 2.10264 -0.00003 0.00000 -0.00220 -0.00210 2.10054 A22 2.10396 -0.00021 0.00000 0.00318 0.00330 2.10726 A23 1.88371 0.00001 0.00000 -0.00906 -0.00954 1.87417 A24 1.67994 0.00018 0.00000 0.01783 0.01812 1.69806 A25 2.32086 -0.00008 0.00000 -0.00743 -0.00856 2.31230 A26 1.87204 -0.00051 0.00000 -0.00411 -0.00444 1.86760 A27 2.19393 -0.00007 0.00000 0.00269 0.00316 2.19709 A28 1.46045 0.00068 0.00000 0.03599 0.03640 1.49685 A29 1.38507 -0.00002 0.00000 -0.02903 -0.02907 1.35599 A30 2.10331 0.00043 0.00000 0.00658 0.00646 2.10977 A31 1.85570 -0.00022 0.00000 0.01689 0.01638 1.87209 A32 1.82546 -0.00061 0.00000 -0.04417 -0.04368 1.78179 A33 2.28756 -0.00012 0.00000 0.02319 0.02215 2.30971 A34 1.86132 0.00109 0.00000 0.00509 0.00510 1.86641 A35 2.19650 -0.00069 0.00000 0.00207 0.00216 2.19866 A36 1.69410 -0.00092 0.00000 -0.05717 -0.05667 1.63743 A37 1.23195 0.00068 0.00000 0.02145 0.02147 1.25342 A38 2.09652 -0.00039 0.00000 -0.00148 -0.00168 2.09484 A39 1.93070 -0.00043 0.00000 -0.00550 -0.00533 1.92538 A40 1.88261 0.00041 0.00000 -0.00665 -0.00627 1.87634 A41 1.97338 -0.00046 0.00000 0.00495 0.00396 1.97734 A42 1.84415 0.00004 0.00000 0.00807 0.00791 1.85205 A43 1.91446 0.00073 0.00000 0.00721 0.00746 1.92192 A44 1.91377 -0.00026 0.00000 -0.00823 -0.00784 1.90592 A45 1.98526 0.00020 0.00000 0.00192 0.00083 1.98608 A46 1.92237 -0.00014 0.00000 0.00102 0.00148 1.92385 A47 1.86352 0.00007 0.00000 0.00462 0.00482 1.86834 A48 1.92169 0.00006 0.00000 -0.00178 -0.00164 1.92005 A49 1.90282 -0.00025 0.00000 -0.00082 -0.00029 1.90252 A50 1.86326 0.00004 0.00000 -0.00529 -0.00548 1.85778 A51 1.91350 -0.00329 0.00000 -0.01210 -0.01230 1.90120 A52 2.34184 0.00396 0.00000 0.01225 0.01232 2.35416 A53 2.02780 -0.00067 0.00000 -0.00004 0.00003 2.02783 A54 1.88808 0.00463 0.00000 0.01923 0.01903 1.90711 A55 2.37398 -0.00538 0.00000 -0.02604 -0.02596 2.34801 A56 2.02104 0.00076 0.00000 0.00693 0.00701 2.02805 A57 1.88955 -0.00190 0.00000 -0.00719 -0.00732 1.88223 D1 -1.22017 0.00023 0.00000 0.01441 0.01460 -1.20558 D2 -2.95047 -0.00022 0.00000 0.00576 0.00598 -2.94449 D3 0.61226 0.00024 0.00000 -0.00536 -0.00534 0.60692 D4 -1.63095 0.00014 0.00000 0.00719 0.00742 -1.62353 D5 1.75291 0.00022 0.00000 0.01114 0.01120 1.76411 D6 0.02262 -0.00023 0.00000 0.00249 0.00258 0.02519 D7 -2.69784 0.00023 0.00000 -0.00863 -0.00874 -2.70658 D8 1.34213 0.00013 0.00000 0.00392 0.00402 1.34616 D9 0.00840 -0.00008 0.00000 -0.01241 -0.01239 -0.00398 D10 2.98862 -0.00012 0.00000 -0.01231 -0.01242 2.97621 D11 -2.96475 -0.00003 0.00000 -0.00970 -0.00956 -2.97431 D12 0.01546 -0.00006 0.00000 -0.00960 -0.00959 0.00588 D13 1.17603 -0.00056 0.00000 -0.04546 -0.04504 1.13099 D14 3.10351 -0.00104 0.00000 -0.04515 -0.04520 3.05831 D15 -0.92125 -0.00020 0.00000 -0.04935 -0.04873 -0.96998 D16 1.00623 -0.00068 0.00000 -0.04905 -0.04889 0.95734 D17 -0.63423 0.00009 0.00000 0.05270 0.05262 -0.58160 D18 -2.80107 -0.00004 0.00000 0.05282 0.05302 -2.74805 D19 1.46539 -0.00005 0.00000 0.05601 0.05608 1.52147 D20 1.07524 0.00031 0.00000 0.05865 0.05843 1.13367 D21 -1.09160 0.00019 0.00000 0.05877 0.05883 -1.03277 D22 -3.10832 0.00018 0.00000 0.06196 0.06189 -3.04643 D23 2.90603 0.00066 0.00000 0.04511 0.04488 2.95092 D24 0.73918 0.00053 0.00000 0.04523 0.04528 0.78447 D25 -1.27753 0.00052 0.00000 0.04842 0.04834 -1.22919 D26 1.08917 0.00043 0.00000 0.08302 0.08237 1.17154 D27 -1.07768 0.00031 0.00000 0.08315 0.08277 -0.99491 D28 -3.09440 0.00029 0.00000 0.08633 0.08583 -3.00857 D29 1.17518 -0.00006 0.00000 0.00755 0.00734 1.18252 D30 -1.80491 -0.00004 0.00000 0.00797 0.00789 -1.79702 D31 2.96165 0.00008 0.00000 -0.01093 -0.01125 2.95041 D32 -0.01844 0.00009 0.00000 -0.01051 -0.01070 -0.02913 D33 -0.59140 -0.00015 0.00000 -0.01065 -0.01060 -0.60201 D34 2.71169 -0.00013 0.00000 -0.01024 -0.01006 2.70164 D35 1.63193 -0.00002 0.00000 0.00266 0.00251 1.63444 D36 -1.34817 -0.00001 0.00000 0.00307 0.00306 -1.34511 D37 -0.90748 0.00130 0.00000 -0.03064 -0.03092 -0.93840 D38 -2.87312 0.00043 0.00000 -0.02434 -0.02430 -2.89742 D39 1.21511 0.00007 0.00000 -0.04609 -0.04646 1.16865 D40 -0.75053 -0.00079 0.00000 -0.03980 -0.03984 -0.79037 D41 2.67490 0.00010 0.00000 0.06398 0.06369 2.73859 D42 -1.59924 0.00015 0.00000 0.06692 0.06676 -1.53248 D43 0.51991 -0.00018 0.00000 0.05508 0.05506 0.57497 D44 0.93552 0.00038 0.00000 0.06464 0.06461 1.00013 D45 2.94456 0.00043 0.00000 0.06758 0.06768 3.01224 D46 -1.21947 0.00010 0.00000 0.05574 0.05598 -1.16349 D47 -0.86737 0.00021 0.00000 0.06936 0.06925 -0.79812 D48 1.14167 0.00026 0.00000 0.07230 0.07233 1.21400 D49 -3.02236 -0.00008 0.00000 0.06046 0.06062 -2.96174 D50 0.78069 0.00062 0.00000 0.08229 0.08248 0.86317 D51 2.78973 0.00067 0.00000 0.08523 0.08555 2.87528 D52 -1.37430 0.00034 0.00000 0.07339 0.07385 -1.30045 D53 -0.14954 0.00026 0.00000 0.04233 0.04226 -0.10727 D54 -0.22496 0.00023 0.00000 0.06607 0.06676 -0.15820 D55 1.79119 -0.00006 0.00000 0.00200 0.00217 1.79336 D56 -1.88153 -0.00008 0.00000 0.01235 0.01244 -1.86910 D57 -0.23951 0.00069 0.00000 0.07190 0.07146 -0.16805 D58 -0.31494 0.00066 0.00000 0.09564 0.09596 -0.21897 D59 1.70121 0.00037 0.00000 0.03157 0.03137 1.73258 D60 -1.97151 0.00036 0.00000 0.04192 0.04164 -1.92987 D61 -1.94257 0.00026 0.00000 0.02754 0.02747 -1.91510 D62 -2.01799 0.00023 0.00000 0.05127 0.05197 -1.96602 D63 -0.00184 -0.00006 0.00000 -0.01280 -0.01262 -0.01447 D64 2.60862 -0.00008 0.00000 -0.00245 -0.00236 2.60626 D65 1.69822 0.00047 0.00000 0.01550 0.01532 1.71355 D66 1.62280 0.00044 0.00000 0.03923 0.03982 1.66262 D67 -2.64424 0.00015 0.00000 -0.02484 -0.02477 -2.66901 D68 -0.03377 0.00013 0.00000 -0.01449 -0.01450 -0.04828 D69 -1.94944 0.00030 0.00000 0.03685 0.03729 -1.91214 D70 1.17673 0.00030 0.00000 0.04784 0.04796 1.22469 D71 -0.01217 0.00026 0.00000 0.03284 0.03275 0.02058 D72 3.11400 0.00026 0.00000 0.04382 0.04342 -3.12577 D73 -2.33588 0.00020 0.00000 0.02967 0.03030 -2.30558 D74 0.79028 0.00020 0.00000 0.04065 0.04097 0.83126 D75 2.66128 -0.00009 0.00000 0.04302 0.04325 2.70453 D76 -0.49573 -0.00009 0.00000 0.05400 0.05392 -0.44181 D77 1.97698 -0.00023 0.00000 -0.00949 -0.00981 1.96717 D78 -1.15260 -0.00040 0.00000 -0.02073 -0.02113 -1.17373 D79 0.01534 -0.00016 0.00000 -0.01144 -0.01144 0.00390 D80 -3.11424 -0.00034 0.00000 -0.02268 -0.02276 -3.13699 D81 2.40150 -0.00028 0.00000 -0.01454 -0.01444 2.38706 D82 -0.72808 -0.00046 0.00000 -0.02578 -0.02576 -0.75384 D83 -2.63169 0.00000 0.00000 -0.02221 -0.02220 -2.65389 D84 0.52192 -0.00017 0.00000 -0.03345 -0.03352 0.48840 D85 0.07548 -0.00040 0.00000 -0.07252 -0.07273 0.00276 D86 2.24270 -0.00039 0.00000 -0.07114 -0.07144 2.17126 D87 -2.00185 -0.00045 0.00000 -0.07903 -0.07915 -2.08101 D88 -2.08844 -0.00005 0.00000 -0.07436 -0.07431 -2.16275 D89 0.07877 -0.00004 0.00000 -0.07297 -0.07302 0.00575 D90 2.11741 -0.00010 0.00000 -0.08086 -0.08074 2.03667 D91 2.17697 -0.00037 0.00000 -0.08349 -0.08358 2.09339 D92 -1.93901 -0.00035 0.00000 -0.08211 -0.08229 -2.02130 D93 0.09963 -0.00042 0.00000 -0.09000 -0.09000 0.00963 D94 -0.02323 0.00042 0.00000 0.03280 0.03219 0.00896 D95 3.10877 0.00060 0.00000 0.04190 0.04124 -3.13318 D96 0.02168 -0.00032 0.00000 -0.03972 -0.03976 -0.01808 D97 -3.10801 -0.00025 0.00000 -0.04783 -0.04788 3.12730 Item Value Threshold Converged? Maximum Force 0.014492 0.000450 NO RMS Force 0.001646 0.000300 NO Maximum Displacement 0.131368 0.001800 NO RMS Displacement 0.029091 0.001200 NO Predicted change in Energy=-1.739443D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.822360 -0.717607 1.264335 2 6 0 1.164772 -1.325520 0.059537 3 6 0 1.181695 1.384357 0.170916 4 6 0 0.828622 0.678293 1.321121 5 6 0 -0.659068 -0.622916 -0.881985 6 6 0 -0.595147 0.785332 -0.925747 7 1 0 1.025817 2.473502 0.120745 8 1 0 0.998472 -2.403486 -0.093123 9 6 0 2.210632 0.824085 -0.748658 10 1 0 2.086347 1.252037 -1.780509 11 1 0 3.217080 1.173942 -0.384316 12 6 0 2.200688 -0.696699 -0.807980 13 1 0 2.077317 -1.039297 -1.871208 14 1 0 3.200266 -1.083819 -0.462236 15 1 0 0.402206 -1.306537 2.092214 16 1 0 0.418197 1.200495 2.197196 17 6 0 -0.239604 1.161464 -2.326878 18 6 0 -0.365015 -1.113757 -2.252137 19 8 0 -0.102299 -0.012781 -3.094832 20 1 0 -1.173558 1.473678 -0.304890 21 1 0 -1.264283 -1.215092 -0.192304 22 8 0 -0.052587 2.213739 -2.914423 23 8 0 -0.302838 -2.216677 -2.771330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392244 0.000000 3 C 2.396443 2.712218 0.000000 4 C 1.397069 2.391622 1.395048 0.000000 5 C 2.609653 2.169449 2.919957 2.959737 0.000000 6 C 3.010750 2.919555 2.172250 2.662141 1.410377 7 H 3.395935 3.802055 1.101386 2.168540 3.664984 8 H 2.171612 1.101350 3.801453 3.395040 2.557376 9 C 2.890719 2.523450 1.489373 2.493029 3.216638 10 H 3.840343 3.298312 2.154985 3.395756 3.443848 11 H 3.468529 3.264396 2.120224 2.976393 4.301266 12 C 2.488918 1.490343 2.515428 2.882055 2.861664 13 H 3.392644 2.154631 3.293404 3.834099 2.939342 14 H 2.961350 2.115160 3.250755 3.451101 3.909358 15 H 1.099433 2.171093 3.397043 2.171628 3.231022 16 H 2.170873 3.392301 2.173141 1.099386 3.737202 17 C 4.189927 3.721873 2.882490 3.831770 2.334026 18 C 3.732610 2.780096 3.808421 4.171857 1.484826 19 O 4.511554 3.644009 3.777002 4.565615 2.361980 20 H 3.353787 3.665529 2.404493 2.699125 2.234601 21 H 2.592946 2.444571 3.587739 3.202439 1.092070 22 O 5.178836 4.780455 3.425002 4.590638 3.541925 23 O 4.449705 3.310868 4.881403 5.138989 2.497318 6 7 8 9 10 6 C 0.000000 7 H 2.563706 0.000000 8 H 3.660799 4.881752 0.000000 9 C 2.811629 2.209123 3.509454 0.000000 10 H 2.852865 2.496290 4.170562 1.123968 0.000000 11 H 3.870044 2.597224 4.219598 1.126092 1.798336 12 C 3.166541 3.506141 2.206686 1.521973 2.180931 13 H 3.371236 4.172922 2.487268 2.179468 2.293146 14 H 4.256023 4.209826 2.593388 2.168297 2.904287 15 H 3.805092 4.308629 2.516850 3.985036 4.937673 16 H 3.309380 2.510259 4.309403 3.468798 4.313642 17 C 1.493671 3.051818 4.385358 2.933983 2.390977 18 C 2.327834 4.520333 2.860741 3.556633 3.439271 19 O 2.363221 4.218315 3.992170 3.399195 2.849102 20 H 1.092631 2.453175 4.449152 3.474427 3.585185 21 H 2.233244 4.352963 2.557768 4.067284 4.453744 22 O 2.507897 3.231513 5.512098 3.426928 2.604931 23 O 3.536054 5.668086 2.983471 4.433392 4.326881 11 12 13 14 15 11 H 0.000000 12 C 2.170678 0.000000 13 H 2.899713 1.123854 0.000000 14 H 2.259168 1.126303 1.802276 0.000000 15 H 4.495498 3.466636 4.311163 3.795255 0.000000 16 H 3.807710 3.975890 4.931658 4.475553 2.509280 17 C 3.965144 3.422696 3.227864 4.511197 5.102091 18 C 4.642599 2.973611 2.472981 3.989471 4.415788 19 O 4.446739 3.316804 2.702169 4.357135 5.369710 20 H 4.401574 4.043411 4.397338 5.069111 3.994839 21 H 5.082024 3.557219 3.743782 4.474628 2.829235 22 O 4.263020 4.240872 4.025795 5.241008 6.137231 23 O 5.439113 3.526006 2.803851 4.345920 4.997950 16 17 18 19 20 16 H 0.000000 17 C 4.571812 0.000000 18 C 5.075997 2.279900 0.000000 19 O 5.454220 1.409772 1.411135 0.000000 20 H 2.978044 2.249041 3.337714 3.337803 0.000000 21 H 3.791504 3.354756 2.249859 3.349690 2.692654 22 O 5.232298 1.219617 3.407119 2.234370 2.934950 23 O 6.073154 3.407840 1.220598 2.236521 4.523295 21 22 23 21 H 0.000000 22 O 4.542578 0.000000 23 O 2.928980 4.439784 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260308 0.835648 -0.598324 2 6 0 1.287870 1.363776 0.246536 3 6 0 1.449878 -1.333893 0.017496 4 6 0 2.342224 -0.553847 -0.718306 5 6 0 -0.301073 0.725998 -1.085758 6 6 0 -0.287219 -0.684041 -1.113368 7 1 0 1.362026 -2.413057 -0.184345 8 1 0 1.059475 2.441133 0.236131 9 6 0 1.018537 -0.880218 1.368924 10 1 0 0.034251 -1.349039 1.642222 11 1 0 1.768190 -1.271147 2.112751 12 6 0 0.930344 0.633895 1.495764 13 1 0 -0.097409 0.931826 1.839288 14 1 0 1.645688 0.977318 2.295076 15 1 0 2.833344 1.487418 -1.273289 16 1 0 2.985132 -1.008247 -1.485664 17 6 0 -1.414157 -1.147289 -0.249386 18 6 0 -1.441877 1.132328 -0.226588 19 8 0 -2.082499 -0.021395 0.273240 20 1 0 0.057501 -1.306397 -1.942635 21 1 0 0.070315 1.385330 -1.873139 22 8 0 -1.853634 -2.235741 0.081671 23 8 0 -1.912306 2.203476 0.121547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196632 0.8806803 0.6748853 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 470.4838480626 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=899367. SCF Done: E(RAM1) = -0.500102957699E-01 A.U. after 15 cycles Convg = 0.2854D-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 6 -0.000831929 0.001688316 0.002373021 2 6 0.001087056 -0.000107042 -0.001009078 3 6 0.000109986 -0.001051209 0.000457635 4 6 0.000195986 0.000606480 -0.000271196 5 6 0.000550756 0.002618536 -0.001131055 6 6 -0.000304199 0.000954682 -0.001087105 7 1 0.000194552 0.000410013 -0.000508931 8 1 -0.000090026 -0.000685414 -0.000164598 9 6 -0.000114972 0.000001984 0.000058306 10 1 0.000250941 0.000006092 0.000031037 11 1 -0.000025217 -0.000076393 0.000237330 12 6 -0.000030062 -0.000611806 -0.000792878 13 1 -0.000507905 0.000084083 -0.000078387 14 1 0.000053019 -0.000187822 -0.000271025 15 1 -0.000087008 0.000042218 0.000209985 16 1 -0.000248059 0.000011014 -0.000085034 17 6 -0.000758189 -0.003084460 0.004136552 18 6 0.001189607 -0.000823858 -0.002153132 19 8 -0.000477678 -0.000686672 0.001430099 20 1 0.000060827 -0.000028475 0.000155657 21 1 -0.000093042 -0.000400566 -0.000139919 22 8 -0.000180988 0.001177896 -0.000683996 23 8 0.000056546 0.000142402 -0.000713288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004136552 RMS 0.000976174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003648660 RMS 0.000485450 Search for a saddle point. Step number 61 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 29 34 37 48 53 54 57 58 60 61 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 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04946 0.00116 0.00133 0.00600 0.00646 Eigenvalues --- 0.00834 0.00919 0.01010 0.01091 0.01278 Eigenvalues --- 0.01568 0.01610 0.01876 0.02188 0.02343 Eigenvalues --- 0.02483 0.02618 0.02994 0.03257 0.03341 Eigenvalues --- 0.03508 0.03811 0.05105 0.05195 0.05733 Eigenvalues --- 0.06054 0.06344 0.06430 0.06709 0.07557 Eigenvalues --- 0.07625 0.08775 0.09942 0.10135 0.10328 Eigenvalues --- 0.11075 0.11991 0.13244 0.15534 0.20150 Eigenvalues --- 0.25061 0.25659 0.26200 0.28449 0.29661 Eigenvalues --- 0.31339 0.32207 0.32276 0.32391 0.33204 Eigenvalues --- 0.33667 0.33973 0.36390 0.36585 0.36876 Eigenvalues --- 0.37692 0.40619 0.45780 0.48393 0.55579 Eigenvalues --- 0.71235 0.95339 1.16990 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.43628 -0.42268 -0.23791 -0.23475 -0.19688 R12 D64 D67 D83 D75 1 -0.17021 -0.16393 0.14927 0.14063 -0.13269 RFO step: Lambda0=3.731196901D-08 Lambda=-1.03728156D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05270190 RMS(Int)= 0.00178927 Iteration 2 RMS(Cart)= 0.00162647 RMS(Int)= 0.00086656 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00086656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63096 0.00289 0.00000 0.00777 0.00734 2.63830 R2 2.64008 -0.00030 0.00000 -0.00042 -0.00130 2.63878 R3 2.07763 0.00017 0.00000 0.00024 0.00024 2.07786 R4 4.09966 -0.00006 0.00000 0.01764 0.01629 4.11596 R5 2.08125 0.00052 0.00000 0.00187 0.00312 2.08437 R6 2.81634 -0.00023 0.00000 -0.00227 -0.00204 2.81430 R7 4.61957 -0.00007 0.00000 -0.03624 -0.03639 4.58317 R8 2.63626 -0.00055 0.00000 0.00150 0.00111 2.63737 R9 4.10496 -0.00009 0.00000 -0.01876 -0.01989 4.08507 R10 2.08132 0.00037 0.00000 0.00229 0.00336 2.08468 R11 2.81451 0.00026 0.00000 -0.00092 -0.00035 2.81416 R12 4.54383 -0.00007 0.00000 0.02425 0.02433 4.56816 R13 2.07754 0.00003 0.00000 0.00002 0.00002 2.07756 R14 2.66523 -0.00057 0.00000 0.00086 0.00081 2.66604 R15 4.83274 0.00022 0.00000 0.02439 0.02442 4.85716 R16 2.80592 0.00188 0.00000 0.01001 0.01009 2.81600 R17 2.06371 0.00020 0.00000 -0.00043 0.00077 2.06448 R18 4.84470 0.00010 0.00000 -0.02638 -0.02627 4.81843 R19 2.82263 -0.00365 0.00000 -0.02573 -0.02578 2.79685 R20 2.06477 0.00013 0.00000 -0.00008 0.00100 2.06578 R21 2.12399 -0.00005 0.00000 -0.00009 -0.00009 2.12390 R22 2.12801 0.00003 0.00000 0.00053 0.00053 2.12854 R23 2.87611 0.00013 0.00000 0.00057 0.00157 2.87768 R24 2.12378 0.00010 0.00000 0.00108 0.00108 2.12486 R25 2.12840 0.00003 0.00000 -0.00057 -0.00057 2.12783 R26 2.66408 -0.00023 0.00000 0.00012 0.00002 2.66411 R27 2.30474 0.00132 0.00000 0.00194 0.00194 2.30668 R28 2.66666 -0.00192 0.00000 -0.00575 -0.00577 2.66089 R29 2.30660 0.00018 0.00000 0.00032 0.00032 2.30692 A1 2.06048 -0.00043 0.00000 0.00174 0.00139 2.06187 A2 2.10798 0.00037 0.00000 -0.00053 -0.00036 2.10762 A3 2.10171 0.00006 0.00000 -0.00035 -0.00029 2.10142 A4 1.59819 -0.00007 0.00000 0.02610 0.02559 1.62378 A5 2.10620 0.00031 0.00000 -0.00713 -0.00771 2.09848 A6 2.08339 0.00012 0.00000 0.01033 0.01117 2.09456 A7 1.39494 0.00002 0.00000 0.05582 0.05641 1.45134 A8 1.76714 -0.00014 0.00000 -0.03987 -0.04019 1.72694 A9 2.02333 -0.00033 0.00000 0.00013 0.00006 2.02338 A10 1.45040 -0.00002 0.00000 -0.03042 -0.03009 1.42031 A11 2.22894 -0.00010 0.00000 -0.03931 -0.04195 2.18699 A12 1.64051 0.00018 0.00000 -0.01432 -0.01484 1.62566 A13 2.09698 -0.00025 0.00000 0.00692 0.00585 2.10283 A14 2.08692 0.00048 0.00000 -0.00312 -0.00249 2.08443 A15 1.50479 -0.00011 0.00000 -0.05008 -0.04954 1.45525 A16 1.72102 -0.00027 0.00000 0.02921 0.02898 1.74999 A17 2.02823 -0.00019 0.00000 -0.00697 -0.00636 2.02188 A18 1.38536 0.00009 0.00000 0.02638 0.02683 1.41219 A19 2.17548 -0.00021 0.00000 0.03854 0.03637 2.21185 A20 2.06385 0.00006 0.00000 -0.00482 -0.00510 2.05876 A21 2.10054 -0.00001 0.00000 0.00213 0.00215 2.10269 A22 2.10726 -0.00006 0.00000 0.00241 0.00258 2.10983 A23 1.87417 0.00004 0.00000 -0.00294 -0.00513 1.86904 A24 1.69806 -0.00010 0.00000 0.04022 0.04111 1.73918 A25 2.31230 0.00014 0.00000 0.00038 -0.00406 2.30824 A26 1.86760 0.00033 0.00000 0.00059 0.00035 1.86795 A27 2.19709 -0.00012 0.00000 0.00247 0.00398 2.20107 A28 1.49685 -0.00022 0.00000 0.06851 0.06938 1.56623 A29 1.35599 -0.00009 0.00000 -0.05671 -0.05618 1.29981 A30 2.10977 -0.00016 0.00000 -0.00480 -0.00578 2.10399 A31 1.87209 0.00012 0.00000 0.01028 0.00808 1.88017 A32 1.78179 0.00005 0.00000 -0.04705 -0.04598 1.73580 A33 2.30971 0.00022 0.00000 0.01836 0.01392 2.32362 A34 1.86641 -0.00033 0.00000 -0.00086 -0.00071 1.86570 A35 2.19866 0.00011 0.00000 -0.00444 -0.00323 2.19543 A36 1.63743 -0.00006 0.00000 -0.07547 -0.07428 1.56315 A37 1.25342 0.00006 0.00000 0.04838 0.04899 1.30241 A38 2.09484 0.00017 0.00000 0.01072 0.00960 2.10444 A39 1.92538 0.00001 0.00000 -0.00068 -0.00038 1.92500 A40 1.87634 -0.00012 0.00000 -0.00703 -0.00669 1.86965 A41 1.97734 0.00023 0.00000 0.00445 0.00340 1.98074 A42 1.85205 0.00004 0.00000 0.00574 0.00556 1.85762 A43 1.92192 -0.00018 0.00000 0.00044 0.00019 1.92210 A44 1.90592 0.00001 0.00000 -0.00303 -0.00211 1.90381 A45 1.98608 -0.00031 0.00000 -0.00534 -0.00654 1.97954 A46 1.92385 -0.00008 0.00000 -0.00150 -0.00106 1.92279 A47 1.86834 0.00015 0.00000 0.00789 0.00818 1.87652 A48 1.92005 0.00024 0.00000 0.00039 0.00006 1.92011 A49 1.90252 0.00003 0.00000 0.00330 0.00438 1.90691 A50 1.85778 -0.00001 0.00000 -0.00446 -0.00466 1.85312 A51 1.90120 0.00100 0.00000 0.00778 0.00772 1.90892 A52 2.35416 -0.00056 0.00000 -0.00657 -0.00655 2.34761 A53 2.02783 -0.00044 0.00000 -0.00120 -0.00118 2.02665 A54 1.90711 -0.00140 0.00000 -0.00738 -0.00727 1.89984 A55 2.34801 0.00150 0.00000 0.01524 0.01515 2.36316 A56 2.02805 -0.00011 0.00000 -0.00782 -0.00789 2.02016 A57 1.88223 0.00040 0.00000 -0.00013 -0.00013 1.88210 D1 -1.20558 0.00009 0.00000 0.01970 0.02049 -1.18509 D2 -2.94449 0.00010 0.00000 -0.00017 0.00081 -2.94369 D3 0.60692 -0.00009 0.00000 -0.00950 -0.00916 0.59777 D4 -1.62353 -0.00001 0.00000 0.00211 0.00341 -1.62012 D5 1.76411 0.00005 0.00000 0.02528 0.02536 1.78947 D6 0.02519 0.00005 0.00000 0.00541 0.00568 0.03087 D7 -2.70658 -0.00014 0.00000 -0.00392 -0.00429 -2.71086 D8 1.34616 -0.00006 0.00000 0.00770 0.00828 1.35443 D9 -0.00398 -0.00002 0.00000 -0.00672 -0.00681 -0.01080 D10 2.97621 -0.00007 0.00000 -0.00843 -0.00916 2.96704 D11 -2.97431 -0.00001 0.00000 -0.01227 -0.01166 -2.98597 D12 0.00588 -0.00006 0.00000 -0.01397 -0.01401 -0.00813 D13 1.13099 -0.00040 0.00000 -0.09272 -0.09199 1.03900 D14 3.05831 -0.00008 0.00000 -0.07748 -0.07705 2.98126 D15 -0.96998 -0.00048 0.00000 -0.10388 -0.10325 -1.07323 D16 0.95734 -0.00016 0.00000 -0.08864 -0.08831 0.86903 D17 -0.58160 0.00029 0.00000 0.04261 0.04235 -0.53925 D18 -2.74805 0.00026 0.00000 0.04724 0.04791 -2.70014 D19 1.52147 0.00024 0.00000 0.04893 0.04945 1.57093 D20 1.13367 0.00015 0.00000 0.05255 0.05131 1.18498 D21 -1.03277 0.00013 0.00000 0.05718 0.05687 -0.97591 D22 -3.04643 0.00010 0.00000 0.05887 0.05841 -2.98803 D23 2.95092 -0.00004 0.00000 0.03552 0.03473 2.98564 D24 0.78447 -0.00006 0.00000 0.04016 0.04029 0.82476 D25 -1.22919 -0.00009 0.00000 0.04185 0.04183 -1.18736 D26 1.17154 0.00034 0.00000 0.10477 0.10278 1.27431 D27 -0.99491 0.00032 0.00000 0.10940 0.10834 -0.88657 D28 -3.00857 0.00029 0.00000 0.11109 0.10988 -2.89869 D29 1.18252 0.00000 0.00000 0.02045 0.01975 1.20227 D30 -1.79702 0.00005 0.00000 0.02219 0.02215 -1.77487 D31 2.95041 0.00005 0.00000 0.00593 0.00499 2.95540 D32 -0.02913 0.00010 0.00000 0.00767 0.00740 -0.02174 D33 -0.60201 0.00012 0.00000 -0.00447 -0.00470 -0.60671 D34 2.70164 0.00017 0.00000 -0.00273 -0.00230 2.69934 D35 1.63444 -0.00004 0.00000 0.00731 0.00577 1.64021 D36 -1.34511 0.00001 0.00000 0.00906 0.00818 -1.33693 D37 -0.93840 -0.00073 0.00000 -0.09245 -0.09277 -1.03117 D38 -2.89742 -0.00043 0.00000 -0.07526 -0.07556 -2.97298 D39 1.16865 -0.00025 0.00000 -0.09377 -0.09379 1.07486 D40 -0.79037 0.00006 0.00000 -0.07659 -0.07658 -0.86695 D41 2.73859 0.00013 0.00000 0.04172 0.04126 2.77985 D42 -1.53248 0.00012 0.00000 0.04426 0.04394 -1.48854 D43 0.57497 0.00019 0.00000 0.03839 0.03880 0.61377 D44 1.00013 -0.00004 0.00000 0.04179 0.04198 1.04210 D45 3.01224 -0.00005 0.00000 0.04433 0.04465 3.05689 D46 -1.16349 0.00003 0.00000 0.03846 0.03951 -1.12398 D47 -0.79812 0.00018 0.00000 0.03487 0.03476 -0.76335 D48 1.21400 0.00016 0.00000 0.03741 0.03744 1.25143 D49 -2.96174 0.00024 0.00000 0.03154 0.03230 -2.92944 D50 0.86317 0.00004 0.00000 0.08645 0.08723 0.95039 D51 2.87528 0.00003 0.00000 0.08899 0.08990 2.96518 D52 -1.30045 0.00010 0.00000 0.08312 0.08476 -1.21569 D53 -0.10727 0.00015 0.00000 0.10088 0.10067 -0.00661 D54 -0.15820 0.00043 0.00000 0.15460 0.15541 -0.00279 D55 1.79336 0.00011 0.00000 0.05167 0.05183 1.84519 D56 -1.86910 0.00004 0.00000 0.06572 0.06603 -1.80306 D57 -0.16805 0.00019 0.00000 0.15598 0.15544 -0.01261 D58 -0.21897 0.00046 0.00000 0.20969 0.21019 -0.00879 D59 1.73258 0.00015 0.00000 0.10677 0.10661 1.83919 D60 -1.92987 0.00008 0.00000 0.12082 0.12081 -1.80906 D61 -1.91510 0.00011 0.00000 0.05681 0.05651 -1.85859 D62 -1.96602 0.00039 0.00000 0.11053 0.11125 -1.85477 D63 -0.01447 0.00008 0.00000 0.00761 0.00767 -0.00680 D64 2.60626 0.00001 0.00000 0.02165 0.02187 2.62813 D65 1.71355 0.00004 0.00000 0.06194 0.06141 1.77495 D66 1.66262 0.00032 0.00000 0.11566 0.11615 1.77877 D67 -2.66901 0.00000 0.00000 0.01273 0.01257 -2.65643 D68 -0.04828 -0.00007 0.00000 0.02678 0.02677 -0.02150 D69 -1.91214 -0.00016 0.00000 -0.01364 -0.01247 -1.92461 D70 1.22469 -0.00002 0.00000 -0.00052 0.00027 1.22497 D71 0.02058 -0.00007 0.00000 -0.00155 -0.00208 0.01850 D72 -3.12577 0.00007 0.00000 0.01157 0.01066 -3.11511 D73 -2.30558 -0.00020 0.00000 -0.02606 -0.02467 -2.33025 D74 0.83126 -0.00006 0.00000 -0.01294 -0.01193 0.81933 D75 2.70453 0.00000 0.00000 -0.00402 -0.00350 2.70104 D76 -0.44181 0.00014 0.00000 0.00910 0.00925 -0.43257 D77 1.96717 -0.00003 0.00000 -0.02000 -0.02100 1.94617 D78 -1.17373 -0.00015 0.00000 -0.02601 -0.02670 -1.20043 D79 0.00390 -0.00006 0.00000 -0.01137 -0.01094 -0.00704 D80 -3.13699 -0.00018 0.00000 -0.01738 -0.01664 3.12955 D81 2.38706 0.00001 0.00000 -0.02978 -0.03060 2.35646 D82 -0.75384 -0.00011 0.00000 -0.03579 -0.03630 -0.79014 D83 -2.65389 0.00002 0.00000 -0.01929 -0.01989 -2.67378 D84 0.48840 -0.00010 0.00000 -0.02530 -0.02559 0.46280 D85 0.00276 -0.00002 0.00000 -0.05243 -0.05250 -0.04975 D86 2.17126 -0.00017 0.00000 -0.05806 -0.05866 2.11260 D87 -2.08101 -0.00003 0.00000 -0.06132 -0.06171 -2.14272 D88 -2.16275 -0.00006 0.00000 -0.05513 -0.05465 -2.21740 D89 0.00575 -0.00021 0.00000 -0.06077 -0.06080 -0.05506 D90 2.03667 -0.00007 0.00000 -0.06402 -0.06386 1.97281 D91 2.09339 -0.00001 0.00000 -0.06056 -0.06025 2.03314 D92 -2.02130 -0.00017 0.00000 -0.06619 -0.06640 -2.08769 D93 0.00963 -0.00002 0.00000 -0.06944 -0.06945 -0.05983 D94 0.00896 0.00003 0.00000 0.01046 0.00972 0.01868 D95 -3.13318 0.00012 0.00000 0.01520 0.01424 -3.11894 D96 -0.01808 0.00004 0.00000 -0.00560 -0.00474 -0.02282 D97 3.12730 -0.00008 0.00000 -0.01609 -0.01474 3.11255 Item Value Threshold Converged? Maximum Force 0.003649 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.202658 0.001800 NO RMS Displacement 0.052849 0.001200 NO Predicted change in Energy=-7.298571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825101 -0.676373 1.296032 2 6 0 1.163753 -1.327401 0.108324 3 6 0 1.180914 1.381575 0.128448 4 6 0 0.827133 0.719977 1.305275 5 6 0 -0.637801 -0.650828 -0.911795 6 6 0 -0.615014 0.759757 -0.901621 7 1 0 1.029987 2.470042 0.031333 8 1 0 0.995629 -2.412335 0.002218 9 6 0 2.216587 0.787798 -0.761770 10 1 0 2.122432 1.204478 -1.801343 11 1 0 3.219367 1.123215 -0.373639 12 6 0 2.182095 -0.734082 -0.802092 13 1 0 2.012651 -1.087393 -1.856035 14 1 0 3.187578 -1.136628 -0.494135 15 1 0 0.415296 -1.237883 2.147967 16 1 0 0.412378 1.272506 2.160473 17 6 0 -0.270993 1.194333 -2.273950 18 6 0 -0.315112 -1.082410 -2.301111 19 8 0 -0.081749 0.060387 -3.089942 20 1 0 -1.207117 1.403978 -0.246338 21 1 0 -1.233733 -1.289901 -0.256087 22 8 0 -0.129044 2.277701 -2.818132 23 8 0 -0.220266 -2.153773 -2.878572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396128 0.000000 3 C 2.392699 2.709105 0.000000 4 C 1.396382 2.395362 1.395635 0.000000 5 C 2.648629 2.178070 2.918988 2.990073 0.000000 6 C 2.994341 2.922366 2.161725 2.636619 1.410806 7 H 3.397259 3.800577 1.103163 2.174122 3.662080 8 H 2.171773 1.102999 3.800529 3.396723 2.570296 9 C 2.883501 2.517854 1.489187 2.491558 3.199950 10 H 3.848948 3.313051 2.154510 3.400532 3.442723 11 H 3.429115 3.234711 2.115215 2.950278 4.279554 12 C 2.499377 1.489263 2.518784 2.896757 2.823257 13 H 3.393338 2.153355 3.275021 3.829611 2.847292 14 H 2.999639 2.120194 3.279583 3.500937 3.878656 15 H 1.099558 2.174476 3.395025 2.170934 3.288737 16 H 2.171573 3.396380 2.175241 1.099397 3.773715 17 C 4.176809 3.754046 2.813291 3.773824 2.322635 18 C 3.795312 2.837682 3.769890 4.190387 1.490165 19 O 4.538938 3.702179 3.701066 4.536415 2.357826 20 H 3.291910 3.634176 2.417365 2.648307 2.233647 21 H 2.650337 2.425312 3.621487 3.274848 1.092476 22 O 5.153958 4.819981 3.346843 4.510351 3.531180 23 O 4.550035 3.394104 4.848109 5.182669 2.510257 6 7 8 9 10 6 C 0.000000 7 H 2.549804 0.000000 8 H 3.670595 4.882584 0.000000 9 C 2.835191 2.206123 3.509311 0.000000 10 H 2.915628 2.480683 4.195695 1.123921 0.000000 11 H 3.887588 2.602179 4.193613 1.126374 1.802279 12 C 3.172582 3.505475 2.207068 1.522804 2.181760 13 H 3.350745 4.145254 2.498582 2.180675 2.295151 14 H 4.268727 4.235491 2.584267 2.172065 2.885153 15 H 3.788415 4.313547 2.514033 3.976758 4.947372 16 H 3.270301 2.519677 4.310024 3.468374 4.315658 17 C 1.480031 2.938419 4.448969 2.939390 2.439661 18 C 2.332830 4.457522 2.965142 3.503819 3.379534 19 O 2.358440 4.096919 4.103237 3.351397 2.797829 20 H 1.093162 2.493637 4.413401 3.516688 3.680182 21 H 2.236208 4.398205 2.509309 4.059218 4.457980 22 O 2.492656 3.082173 5.587101 3.456938 2.693475 23 O 3.542996 5.604493 3.137548 4.367143 4.233971 11 12 13 14 15 11 H 0.000000 12 C 2.170036 0.000000 13 H 2.922404 1.124427 0.000000 14 H 2.263276 1.126001 1.799347 0.000000 15 H 4.449280 3.475377 4.313493 3.830993 0.000000 16 H 3.784601 3.991877 4.925681 4.533499 2.510422 17 C 3.974777 3.450042 3.255143 4.534626 5.093134 18 C 4.590476 2.933332 2.369936 3.941693 4.511315 19 O 4.405142 3.315182 2.688203 4.342760 5.419248 20 H 4.437206 4.045604 4.377780 5.082266 3.917186 21 H 5.066265 3.503560 3.624893 4.430367 2.915729 22 O 4.303515 4.298443 4.103211 5.297035 6.108827 23 O 5.370699 3.478309 2.677436 4.281767 5.148678 16 17 18 19 20 16 H 0.000000 17 C 4.487451 0.000000 18 C 5.097118 2.277333 0.000000 19 O 5.411124 1.409784 1.408083 0.000000 20 H 2.903926 2.243098 3.346624 3.340325 0.000000 21 H 3.887850 3.342164 2.251453 3.343812 2.694028 22 O 5.107843 1.220643 3.404743 2.234412 2.922286 23 O 6.126304 3.402640 1.220768 2.228535 4.534327 21 22 23 21 H 0.000000 22 O 4.529039 0.000000 23 O 2.941227 4.432825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305000 0.738034 -0.647308 2 6 0 1.351066 1.374101 0.149312 3 6 0 1.388122 -1.334591 0.119874 4 6 0 2.320325 -0.658106 -0.668265 5 6 0 -0.304670 0.707365 -1.098882 6 6 0 -0.280082 -0.703225 -1.101408 7 1 0 1.243209 -2.422237 0.005879 8 1 0 1.181596 2.459732 0.052920 9 6 0 0.987193 -0.760467 1.434148 10 1 0 -0.000612 -1.185931 1.760371 11 1 0 1.747387 -1.102987 2.191449 12 6 0 0.929814 0.761246 1.439607 13 1 0 -0.104769 1.106371 1.713218 14 1 0 1.614501 1.155825 2.241722 15 1 0 2.917658 1.311969 -1.357431 16 1 0 2.938802 -1.198012 -1.399471 17 6 0 -1.396175 -1.154455 -0.240468 18 6 0 -1.448647 1.122272 -0.238790 19 8 0 -2.071997 -0.030390 0.276478 20 1 0 0.084425 -1.334792 -1.915815 21 1 0 0.053130 1.359004 -1.899412 22 8 0 -1.832581 -2.244393 0.093531 23 8 0 -1.943797 2.187036 0.094946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227289 0.8810842 0.6756367 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 470.7055320469 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=899367. SCF Done: E(RAM1) = -0.502356540949E-01 A.U. after 15 cycles Convg = 0.5017D-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 6 0.000225771 -0.000538602 -0.001692151 2 6 -0.001308529 0.000257444 0.001090396 3 6 -0.000553340 0.000965632 0.000772964 4 6 0.000295297 -0.000371284 -0.000561877 5 6 0.000990684 -0.002414083 0.000619647 6 6 -0.001111730 -0.002936016 0.005266324 7 1 0.000064773 -0.000501207 0.000122031 8 1 0.000141286 0.000541227 -0.000126267 9 6 0.000488872 -0.000661625 -0.000232221 10 1 -0.000146421 -0.000257287 0.000020694 11 1 0.000066917 0.000065771 -0.000289763 12 6 0.000111559 0.000424100 0.000133045 13 1 0.000661184 -0.000000295 0.000143331 14 1 -0.000019930 0.000212211 0.000183201 15 1 -0.000092129 -0.000042580 -0.000209087 16 1 -0.000016239 0.000022683 -0.000115971 17 6 0.001042744 0.003426983 -0.005399945 18 6 -0.000991237 -0.000383339 0.001065694 19 8 0.000145106 0.001842453 -0.000788034 20 1 -0.000001970 -0.000063335 -0.000007798 21 1 -0.000220919 0.000166187 -0.000360018 22 8 0.000380191 0.000616391 -0.001079796 23 8 -0.000151938 -0.000371430 0.001445603 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399945 RMS 0.001251678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006665393 RMS 0.000659856 Search for a saddle point. Step number 62 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 27 28 29 32 33 34 37 43 44 50 52 53 54 56 57 58 61 62 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 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05014 0.00103 0.00221 0.00562 0.00651 Eigenvalues --- 0.00837 0.00921 0.00991 0.01099 0.01269 Eigenvalues --- 0.01532 0.01605 0.01874 0.02200 0.02339 Eigenvalues --- 0.02482 0.02611 0.02966 0.03256 0.03331 Eigenvalues --- 0.03508 0.03809 0.05100 0.05214 0.05736 Eigenvalues --- 0.06061 0.06344 0.06431 0.06709 0.07539 Eigenvalues --- 0.07659 0.08789 0.09948 0.10134 0.10332 Eigenvalues --- 0.11089 0.12061 0.13274 0.15540 0.20216 Eigenvalues --- 0.25257 0.25727 0.26216 0.28487 0.29682 Eigenvalues --- 0.31710 0.32265 0.32320 0.32445 0.33193 Eigenvalues --- 0.33850 0.34263 0.36398 0.36587 0.36886 Eigenvalues --- 0.37748 0.40651 0.45846 0.48515 0.55677 Eigenvalues --- 0.71288 0.95565 1.16998 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.43109 -0.42709 -0.23571 -0.23054 -0.19241 R12 D64 D67 D83 D75 1 -0.16942 -0.16532 0.15224 0.14442 -0.13579 RFO step: Lambda0=6.788288226D-07 Lambda=-3.58002001D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01405221 RMS(Int)= 0.00015142 Iteration 2 RMS(Cart)= 0.00017509 RMS(Int)= 0.00004007 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 -0.00190 0.00000 -0.00349 -0.00349 2.63481 R2 2.63878 -0.00014 0.00000 0.00103 0.00103 2.63981 R3 2.07786 -0.00011 0.00000 -0.00010 -0.00010 2.07776 R4 4.11596 -0.00008 0.00000 -0.01283 -0.01287 4.10309 R5 2.08437 -0.00034 0.00000 -0.00152 -0.00151 2.08286 R6 2.81430 0.00043 0.00000 0.00095 0.00094 2.81524 R7 4.58317 -0.00007 0.00000 -0.00146 -0.00147 4.58171 R8 2.63737 -0.00063 0.00000 -0.00224 -0.00223 2.63514 R9 4.08507 0.00006 0.00000 0.01562 0.01562 4.10069 R10 2.08468 -0.00037 0.00000 -0.00194 -0.00194 2.08274 R11 2.81416 0.00063 0.00000 0.00101 0.00102 2.81518 R12 4.56816 0.00002 0.00000 0.00909 0.00911 4.57727 R13 2.07756 -0.00007 0.00000 0.00014 0.00014 2.07770 R14 2.66604 0.00043 0.00000 -0.00147 -0.00147 2.66457 R15 4.85716 -0.00028 0.00000 -0.01637 -0.01637 4.84079 R16 2.81600 -0.00155 0.00000 -0.00372 -0.00372 2.81228 R17 2.06448 -0.00030 0.00000 -0.00014 -0.00012 2.06436 R18 4.81843 -0.00018 0.00000 0.01827 0.01827 4.83671 R19 2.79685 0.00667 0.00000 0.01601 0.01602 2.81287 R20 2.06578 -0.00016 0.00000 -0.00117 -0.00117 2.06461 R21 2.12390 -0.00010 0.00000 0.00006 0.00006 2.12396 R22 2.12854 -0.00002 0.00000 -0.00034 -0.00034 2.12820 R23 2.87768 -0.00046 0.00000 -0.00168 -0.00168 2.87600 R24 2.12486 -0.00023 0.00000 -0.00076 -0.00076 2.12410 R25 2.12783 -0.00004 0.00000 0.00023 0.00023 2.12806 R26 2.66411 -0.00007 0.00000 -0.00039 -0.00039 2.66372 R27 2.30668 0.00107 0.00000 -0.00035 -0.00035 2.30633 R28 2.66089 0.00278 0.00000 0.00317 0.00316 2.66405 R29 2.30692 -0.00037 0.00000 -0.00046 -0.00046 2.30646 A1 2.06187 0.00035 0.00000 0.00006 0.00000 2.06187 A2 2.10762 -0.00031 0.00000 -0.00005 -0.00002 2.10760 A3 2.10142 -0.00002 0.00000 -0.00033 -0.00030 2.10112 A4 1.62378 -0.00026 0.00000 -0.00583 -0.00578 1.61800 A5 2.09848 0.00013 0.00000 0.00448 0.00446 2.10294 A6 2.09456 -0.00010 0.00000 -0.00511 -0.00515 2.08942 A7 1.45134 -0.00017 0.00000 -0.00521 -0.00515 1.44619 A8 1.72694 0.00045 0.00000 0.01420 0.01415 1.74109 A9 2.02338 -0.00010 0.00000 -0.00160 -0.00156 2.02182 A10 1.42031 0.00002 0.00000 -0.00117 -0.00117 1.41914 A11 2.18699 0.00038 0.00000 0.01465 0.01460 2.20159 A12 1.62566 -0.00033 0.00000 -0.00661 -0.00657 1.61910 A13 2.10283 0.00027 0.00000 0.00060 0.00061 2.10344 A14 2.08443 -0.00032 0.00000 0.00331 0.00320 2.08763 A15 1.45525 -0.00019 0.00000 -0.00567 -0.00564 1.44961 A16 1.74999 0.00037 0.00000 -0.00669 -0.00671 1.74329 A17 2.02188 0.00006 0.00000 0.00032 0.00036 2.02223 A18 1.41219 0.00000 0.00000 0.00362 0.00361 1.41580 A19 2.21185 0.00034 0.00000 -0.00796 -0.00798 2.20387 A20 2.05876 0.00011 0.00000 0.00260 0.00255 2.06130 A21 2.10269 0.00003 0.00000 -0.00138 -0.00135 2.10134 A22 2.10983 -0.00015 0.00000 -0.00189 -0.00187 2.10796 A23 1.86904 -0.00006 0.00000 0.00530 0.00527 1.87431 A24 1.73918 0.00018 0.00000 -0.00107 -0.00105 1.73812 A25 2.30824 -0.00011 0.00000 0.00667 0.00663 2.31487 A26 1.86795 -0.00001 0.00000 -0.00071 -0.00073 1.86722 A27 2.20107 0.00014 0.00000 -0.00237 -0.00237 2.19870 A28 1.56623 0.00011 0.00000 -0.00308 -0.00306 1.56317 A29 1.29981 0.00009 0.00000 0.00529 0.00529 1.30510 A30 2.10399 -0.00023 0.00000 -0.00202 -0.00205 2.10194 A31 1.88017 -0.00011 0.00000 -0.00401 -0.00403 1.87614 A32 1.73580 0.00005 0.00000 0.00366 0.00368 1.73948 A33 2.32362 -0.00017 0.00000 -0.00644 -0.00645 2.31718 A34 1.86570 0.00034 0.00000 0.00155 0.00154 1.86724 A35 2.19543 -0.00005 0.00000 0.00282 0.00284 2.19827 A36 1.56315 -0.00004 0.00000 0.00304 0.00306 1.56621 A37 1.30241 0.00006 0.00000 -0.00075 -0.00075 1.30166 A38 2.10444 -0.00029 0.00000 -0.00295 -0.00296 2.10149 A39 1.92500 0.00019 0.00000 -0.00077 -0.00069 1.92431 A40 1.86965 0.00003 0.00000 0.00262 0.00268 1.87233 A41 1.98074 -0.00013 0.00000 0.00094 0.00069 1.98143 A42 1.85762 -0.00004 0.00000 -0.00200 -0.00204 1.85558 A43 1.92210 -0.00007 0.00000 -0.00163 -0.00156 1.92054 A44 1.90381 0.00003 0.00000 0.00080 0.00088 1.90469 A45 1.97954 0.00005 0.00000 0.00216 0.00189 1.98143 A46 1.92279 0.00020 0.00000 0.00085 0.00093 1.92372 A47 1.87652 0.00002 0.00000 -0.00292 -0.00284 1.87368 A48 1.92011 -0.00014 0.00000 0.00002 0.00009 1.92020 A49 1.90691 -0.00005 0.00000 -0.00193 -0.00183 1.90507 A50 1.85312 -0.00008 0.00000 0.00169 0.00165 1.85477 A51 1.90892 -0.00189 0.00000 -0.00559 -0.00558 1.90334 A52 2.34761 0.00178 0.00000 0.00593 0.00593 2.35354 A53 2.02665 0.00011 0.00000 -0.00034 -0.00035 2.02631 A54 1.89984 0.00120 0.00000 0.00367 0.00367 1.90351 A55 2.36316 -0.00226 0.00000 -0.00976 -0.00976 2.35340 A56 2.02016 0.00106 0.00000 0.00611 0.00611 2.02627 A57 1.88210 0.00036 0.00000 0.00124 0.00124 1.88334 D1 -1.18509 -0.00031 0.00000 -0.01074 -0.01074 -1.19583 D2 -2.94369 -0.00016 0.00000 -0.00533 -0.00535 -2.94904 D3 0.59777 0.00004 0.00000 0.00143 0.00138 0.59915 D4 -1.62012 -0.00028 0.00000 -0.01123 -0.01125 -1.63137 D5 1.78947 -0.00019 0.00000 -0.01294 -0.01292 1.77654 D6 0.03087 -0.00005 0.00000 -0.00753 -0.00753 0.02334 D7 -2.71086 0.00015 0.00000 -0.00077 -0.00080 -2.71166 D8 1.35443 -0.00016 0.00000 -0.01343 -0.01343 1.34100 D9 -0.01080 0.00011 0.00000 0.00922 0.00922 -0.00158 D10 2.96704 0.00008 0.00000 0.00447 0.00449 2.97154 D11 -2.98597 0.00003 0.00000 0.01138 0.01136 -2.97461 D12 -0.00813 -0.00001 0.00000 0.00663 0.00664 -0.00149 D13 1.03900 0.00006 0.00000 0.00042 0.00042 1.03942 D14 2.98126 0.00010 0.00000 0.00081 0.00079 2.98205 D15 -1.07323 0.00015 0.00000 0.00469 0.00476 -1.06847 D16 0.86903 0.00019 0.00000 0.00508 0.00513 0.87416 D17 -0.53925 -0.00012 0.00000 -0.02869 -0.02868 -0.56794 D18 -2.70014 -0.00012 0.00000 -0.03096 -0.03090 -2.73104 D19 1.57093 -0.00014 0.00000 -0.03179 -0.03177 1.53916 D20 1.18498 -0.00017 0.00000 -0.02820 -0.02824 1.15674 D21 -0.97591 -0.00017 0.00000 -0.03047 -0.03046 -1.00637 D22 -2.98803 -0.00019 0.00000 -0.03130 -0.03133 -3.01935 D23 2.98564 0.00002 0.00000 -0.02361 -0.02364 2.96201 D24 0.82476 0.00003 0.00000 -0.02587 -0.02586 0.79890 D25 -1.18736 0.00001 0.00000 -0.02670 -0.02672 -1.21408 D26 1.27431 -0.00015 0.00000 -0.02942 -0.02947 1.24484 D27 -0.88657 -0.00015 0.00000 -0.03168 -0.03170 -0.91827 D28 -2.89869 -0.00017 0.00000 -0.03251 -0.03256 -2.93126 D29 1.20227 0.00011 0.00000 -0.00551 -0.00549 1.19678 D30 -1.77487 0.00013 0.00000 -0.00079 -0.00080 -1.77567 D31 2.95540 -0.00007 0.00000 -0.00594 -0.00591 2.94949 D32 -0.02174 -0.00005 0.00000 -0.00123 -0.00122 -0.02295 D33 -0.60671 -0.00006 0.00000 0.00557 0.00562 -0.60109 D34 2.69934 -0.00005 0.00000 0.01028 0.01031 2.70965 D35 1.64021 0.00012 0.00000 -0.00646 -0.00644 1.63377 D36 -1.33693 0.00014 0.00000 -0.00175 -0.00175 -1.33868 D37 -1.03117 0.00029 0.00000 -0.00148 -0.00151 -1.03268 D38 -2.97298 -0.00007 0.00000 -0.00345 -0.00346 -2.97644 D39 1.07486 -0.00006 0.00000 -0.00082 -0.00089 1.07397 D40 -0.86695 -0.00042 0.00000 -0.00279 -0.00283 -0.86979 D41 2.77985 -0.00026 0.00000 -0.03518 -0.03520 2.74465 D42 -1.48854 -0.00019 0.00000 -0.03650 -0.03649 -1.52503 D43 0.61377 -0.00022 0.00000 -0.03313 -0.03312 0.58065 D44 1.04210 0.00000 0.00000 -0.02426 -0.02427 1.01783 D45 3.05689 0.00006 0.00000 -0.02558 -0.02556 3.03133 D46 -1.12398 0.00004 0.00000 -0.02221 -0.02219 -1.14617 D47 -0.76335 -0.00020 0.00000 -0.02416 -0.02417 -0.78753 D48 1.25143 -0.00013 0.00000 -0.02548 -0.02546 1.22597 D49 -2.92944 -0.00015 0.00000 -0.02212 -0.02209 -2.95153 D50 0.95039 0.00006 0.00000 -0.02365 -0.02365 0.92674 D51 2.96518 0.00012 0.00000 -0.02497 -0.02494 2.94024 D52 -1.21569 0.00010 0.00000 -0.02160 -0.02157 -1.23726 D53 -0.00661 -0.00002 0.00000 0.00255 0.00256 -0.00405 D54 -0.00279 -0.00007 0.00000 0.00327 0.00329 0.00050 D55 1.84519 0.00013 0.00000 0.00569 0.00569 1.85088 D56 -1.80306 0.00006 0.00000 0.00752 0.00754 -1.79553 D57 -0.01261 -0.00010 0.00000 0.00046 0.00044 -0.01217 D58 -0.00879 -0.00015 0.00000 0.00118 0.00117 -0.00761 D59 1.83919 0.00005 0.00000 0.00360 0.00357 1.84276 D60 -1.80906 -0.00002 0.00000 0.00543 0.00542 -1.80365 D61 -1.85859 -0.00019 0.00000 0.00189 0.00189 -1.85670 D62 -1.85477 -0.00024 0.00000 0.00261 0.00263 -1.85215 D63 -0.00680 -0.00004 0.00000 0.00503 0.00503 -0.00177 D64 2.62813 -0.00011 0.00000 0.00686 0.00687 2.63501 D65 1.77495 0.00009 0.00000 0.01292 0.01292 1.78787 D66 1.77877 0.00004 0.00000 0.01364 0.01365 1.79243 D67 -2.65643 0.00024 0.00000 0.01606 0.01605 -2.64038 D68 -0.02150 0.00017 0.00000 0.01789 0.01790 -0.00361 D69 -1.92461 0.00002 0.00000 -0.01258 -0.01256 -1.93717 D70 1.22497 -0.00006 0.00000 -0.01746 -0.01743 1.20753 D71 0.01850 0.00001 0.00000 -0.00745 -0.00746 0.01104 D72 -3.11511 -0.00006 0.00000 -0.01233 -0.01234 -3.12744 D73 -2.33025 0.00009 0.00000 -0.01317 -0.01315 -2.34340 D74 0.81933 0.00002 0.00000 -0.01805 -0.01803 0.80130 D75 2.70104 -0.00013 0.00000 -0.01789 -0.01789 2.68315 D76 -0.43257 -0.00021 0.00000 -0.02277 -0.02276 -0.45533 D77 1.94617 0.00005 0.00000 -0.00346 -0.00348 1.94269 D78 -1.20043 0.00006 0.00000 -0.00196 -0.00197 -1.20239 D79 -0.00704 0.00005 0.00000 -0.00101 -0.00101 -0.00805 D80 3.12955 0.00005 0.00000 0.00049 0.00050 3.13004 D81 2.35646 -0.00005 0.00000 -0.00626 -0.00626 2.35019 D82 -0.79014 -0.00005 0.00000 -0.00476 -0.00475 -0.79489 D83 -2.67378 0.00005 0.00000 -0.00465 -0.00466 -2.67844 D84 0.46280 0.00005 0.00000 -0.00315 -0.00315 0.45966 D85 -0.04975 0.00012 0.00000 0.04128 0.04129 -0.00846 D86 2.11260 0.00031 0.00000 0.04399 0.04396 2.15656 D87 -2.14272 0.00010 0.00000 0.04493 0.04494 -2.09777 D88 -2.21740 0.00002 0.00000 0.04287 0.04290 -2.17450 D89 -0.05506 0.00021 0.00000 0.04557 0.04557 -0.00948 D90 1.97281 0.00000 0.00000 0.04652 0.04655 2.01937 D91 2.03314 0.00010 0.00000 0.04574 0.04574 2.07888 D92 -2.08769 0.00028 0.00000 0.04845 0.04841 -2.03928 D93 -0.05983 0.00008 0.00000 0.04939 0.04939 -0.01043 D94 0.01868 -0.00006 0.00000 -0.00373 -0.00372 0.01496 D95 -3.11894 -0.00007 0.00000 -0.00494 -0.00493 -3.12387 D96 -0.02282 -0.00001 0.00000 0.00672 0.00674 -0.01607 D97 3.11255 0.00004 0.00000 0.01045 0.01051 3.12307 Item Value Threshold Converged? Maximum Force 0.006665 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.082367 0.001800 NO RMS Displacement 0.014044 0.001200 NO Predicted change in Energy=-1.867349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817406 -0.681729 1.288767 2 6 0 1.159962 -1.329995 0.102841 3 6 0 1.190160 1.381001 0.132330 4 6 0 0.831928 0.715038 1.303938 5 6 0 -0.635978 -0.648123 -0.909102 6 6 0 -0.617037 0.761727 -0.896945 7 1 0 1.043356 2.469406 0.039982 8 1 0 0.989631 -2.412892 -0.011903 9 6 0 2.215111 0.784631 -0.769395 10 1 0 2.096648 1.186192 -1.812459 11 1 0 3.222728 1.134656 -0.408143 12 6 0 2.193911 -0.736983 -0.790844 13 1 0 2.054759 -1.105077 -1.843732 14 1 0 3.194705 -1.125258 -0.450548 15 1 0 0.393360 -1.242705 2.133988 16 1 0 0.418242 1.266432 2.160483 17 6 0 -0.281991 1.204009 -2.278171 18 6 0 -0.315127 -1.075213 -2.298123 19 8 0 -0.095094 0.068590 -3.092298 20 1 0 -1.203552 1.405432 -0.237177 21 1 0 -1.237112 -1.287477 -0.258538 22 8 0 -0.145311 2.285947 -2.826119 23 8 0 -0.210633 -2.150872 -2.865324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394279 0.000000 3 C 2.393982 2.711324 0.000000 4 C 1.396925 2.394243 1.394454 0.000000 5 C 2.635163 2.171262 2.921764 2.985046 0.000000 6 C 2.986391 2.921060 2.169992 2.635444 1.410030 7 H 3.397083 3.801710 1.102137 2.172578 3.666049 8 H 2.172171 1.102200 3.801926 3.397095 2.561636 9 C 2.887875 2.519082 1.489728 2.493340 3.193902 10 H 3.839686 3.298022 2.154501 3.396090 3.412918 11 H 3.458950 3.254322 2.117577 2.970391 4.280056 12 C 2.494514 1.489760 2.519052 2.889892 2.833753 13 H 3.394528 2.154158 3.291343 3.836139 2.884858 14 H 2.978839 2.118569 3.261792 3.470969 3.887423 15 H 1.099504 2.172754 3.394902 2.171194 3.267027 16 H 2.171302 3.394919 2.173105 1.099473 3.768190 17 C 4.181833 3.764256 2.830030 3.783042 2.330247 18 C 3.781962 2.829386 3.769082 4.182771 1.488196 19 O 4.537550 3.706766 3.711135 4.539180 2.360631 20 H 3.281618 3.631028 2.422186 2.644779 2.233990 21 H 2.642372 2.424534 3.628389 3.276022 1.092415 22 O 5.163934 4.832968 3.369692 4.525496 3.538994 23 O 4.524568 3.370812 4.839657 5.165570 2.503193 6 7 8 9 10 6 C 0.000000 7 H 2.559474 0.000000 8 H 3.666454 4.882869 0.000000 9 C 2.835111 2.206030 3.507099 0.000000 10 H 2.895241 2.487489 4.173834 1.123952 0.000000 11 H 3.888676 2.594617 4.210561 1.126194 1.800782 12 C 3.187290 3.506420 2.205835 1.521913 2.179853 13 H 3.394091 4.165123 2.490075 2.179658 2.291866 14 H 4.276605 4.217883 2.590899 2.170010 2.898851 15 H 3.771632 4.311279 2.515895 3.982273 4.937122 16 H 3.267170 2.516831 4.310820 3.470598 4.313670 17 C 1.488507 2.954930 4.453646 2.947508 2.423866 18 C 2.329977 4.458311 2.952724 3.492583 3.341628 19 O 2.360601 4.107453 4.101611 3.353452 2.773220 20 H 1.092543 2.501491 4.409126 3.515097 3.663454 21 H 2.234120 4.404977 2.507144 4.058627 4.432569 22 O 2.503494 3.108234 5.593477 3.472126 2.695059 23 O 3.538772 5.600024 3.106654 4.346761 4.191427 11 12 13 14 15 11 H 0.000000 12 C 2.169783 0.000000 13 H 2.905422 1.124024 0.000000 14 H 2.260486 1.126120 1.800235 0.000000 15 H 4.485488 3.471654 4.312940 3.813287 0.000000 16 H 3.805305 3.984596 4.933152 4.499601 2.509401 17 C 3.973018 3.479897 3.313762 4.566520 5.090153 18 C 4.579516 2.946449 2.413239 3.966731 4.491505 19 O 4.398764 3.344425 2.749232 4.384848 5.410374 20 H 4.437849 4.054534 4.415911 5.078836 3.896817 21 H 5.077331 3.515439 3.658214 4.438939 2.895621 22 O 4.302995 4.330405 4.159860 5.332482 6.110991 23 O 5.349804 3.476259 2.696170 4.298761 5.116903 16 17 18 19 20 16 H 0.000000 17 C 4.493981 0.000000 18 C 5.089233 2.279551 0.000000 19 O 5.412028 1.409578 1.409757 0.000000 20 H 2.897984 2.248444 3.345204 3.341787 0.000000 21 H 3.887713 3.346443 2.248337 3.342652 2.693203 22 O 5.120859 1.220458 3.406613 2.233841 2.932200 23 O 6.110007 3.406621 1.220524 2.234027 4.532145 21 22 23 21 H 0.000000 22 O 4.533637 0.000000 23 O 2.931629 4.437473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.304113 0.708359 -0.660689 2 6 0 1.365890 1.358408 0.140053 3 6 0 1.376141 -1.352868 0.127574 4 6 0 2.308954 -0.688538 -0.668057 5 6 0 -0.294475 0.707038 -1.098205 6 6 0 -0.290737 -0.702984 -1.100447 7 1 0 1.220592 -2.438612 0.019548 8 1 0 1.203515 2.444175 0.042130 9 6 0 0.973796 -0.765712 1.436259 10 1 0 -0.031954 -1.159800 1.746792 11 1 0 1.708769 -1.131623 2.207126 12 6 0 0.961842 0.756145 1.441364 13 1 0 -0.053057 1.131968 1.744955 14 1 0 1.682777 1.128664 2.222152 15 1 0 2.910782 1.270436 -1.385210 16 1 0 2.918297 -1.238914 -1.399240 17 6 0 -1.422167 -1.142175 -0.238686 18 6 0 -1.429502 1.137364 -0.237239 19 8 0 -2.078444 -0.004941 0.274063 20 1 0 0.067684 -1.342182 -1.910762 21 1 0 0.063307 1.351011 -1.904840 22 8 0 -1.879171 -2.222837 0.097221 23 8 0 -1.894116 2.214610 0.099440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201066 0.8803336 0.6751044 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 470.5181378350 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=899367. SCF Done: E(RAM1) = -0.504173374991E-01 A.U. after 14 cycles Convg = 0.8386D-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 6 -0.000038854 0.000115894 0.000056787 2 6 0.000091824 0.000071183 0.000025394 3 6 0.000052114 -0.000142347 0.000136694 4 6 -0.000047617 -0.000090748 -0.000077384 5 6 0.000071621 0.000101549 -0.000160319 6 6 0.000039761 0.000065017 -0.000154254 7 1 -0.000024242 0.000048654 0.000021211 8 1 -0.000052906 -0.000019364 -0.000009344 9 6 -0.000000279 0.000097748 -0.000072587 10 1 -0.000071333 -0.000012315 -0.000023140 11 1 0.000019495 0.000050494 -0.000050267 12 6 -0.000044459 -0.000099552 -0.000073091 13 1 0.000040121 -0.000021725 -0.000029264 14 1 -0.000005917 -0.000019625 0.000044890 15 1 -0.000013929 0.000010098 -0.000001582 16 1 0.000004134 -0.000010947 0.000001331 17 6 -0.000053991 -0.000159663 0.000206768 18 6 0.000027612 -0.000009946 -0.000003871 19 8 0.000005215 -0.000082611 0.000158430 20 1 0.000001466 0.000060257 0.000016131 21 1 -0.000039897 -0.000083978 0.000036011 22 8 0.000029945 0.000133186 -0.000037216 23 8 0.000010115 -0.000001261 -0.000011329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206768 RMS 0.000071733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217740 RMS 0.000034099 Search for a saddle point. Step number 63 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 58 61 62 63 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04985 0.00113 0.00219 0.00606 0.00646 Eigenvalues --- 0.00842 0.00926 0.01000 0.01059 0.01253 Eigenvalues --- 0.01511 0.01601 0.01871 0.02200 0.02341 Eigenvalues --- 0.02481 0.02604 0.02973 0.03256 0.03317 Eigenvalues --- 0.03511 0.03811 0.05120 0.05206 0.05741 Eigenvalues --- 0.06040 0.06343 0.06428 0.06709 0.07540 Eigenvalues --- 0.07661 0.08793 0.09944 0.10122 0.10318 Eigenvalues --- 0.11092 0.12105 0.13296 0.15544 0.20248 Eigenvalues --- 0.25324 0.25780 0.26263 0.28499 0.29689 Eigenvalues --- 0.31855 0.32264 0.32315 0.32440 0.33226 Eigenvalues --- 0.33939 0.34480 0.36406 0.36592 0.36892 Eigenvalues --- 0.37815 0.40707 0.45901 0.48583 0.55804 Eigenvalues --- 0.71291 0.95640 1.17009 Eigenvectors required to have negative eigenvalues: R4 R9 R15 R18 R7 1 -0.43668 -0.42460 -0.23897 -0.23874 -0.19907 R12 D64 D67 D83 D75 1 -0.16963 -0.16326 0.14913 0.13869 -0.12967 RFO step: Lambda0=2.307180280D-10 Lambda=-7.40701612D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554282 RMS(Int)= 0.00001901 Iteration 2 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63481 0.00006 0.00000 0.00035 0.00035 2.63516 R2 2.63981 -0.00010 0.00000 -0.00045 -0.00045 2.63936 R3 2.07776 0.00000 0.00000 -0.00002 -0.00002 2.07774 R4 4.10309 -0.00005 0.00000 -0.00270 -0.00271 4.10038 R5 2.08286 0.00003 0.00000 0.00019 0.00019 2.08305 R6 2.81524 0.00001 0.00000 -0.00011 -0.00011 2.81513 R7 4.58171 0.00002 0.00000 -0.00232 -0.00232 4.57939 R8 2.63514 -0.00003 0.00000 0.00001 0.00001 2.63515 R9 4.10069 -0.00006 0.00000 0.00091 0.00091 4.10160 R10 2.08274 0.00005 0.00000 0.00050 0.00051 2.08324 R11 2.81518 0.00004 0.00000 0.00001 0.00001 2.81519 R12 4.57727 0.00000 0.00000 0.00408 0.00409 4.58135 R13 2.07770 -0.00001 0.00000 0.00006 0.00006 2.07777 R14 2.66457 -0.00001 0.00000 0.00048 0.00048 2.66505 R15 4.84079 -0.00002 0.00000 -0.00328 -0.00328 4.83751 R16 2.81228 -0.00007 0.00000 0.00011 0.00011 2.81239 R17 2.06436 0.00008 0.00000 0.00030 0.00030 2.06466 R18 4.83671 -0.00001 0.00000 0.00314 0.00314 4.83984 R19 2.81287 -0.00022 0.00000 -0.00179 -0.00179 2.81108 R20 2.06461 0.00004 0.00000 0.00012 0.00012 2.06473 R21 2.12396 0.00002 0.00000 0.00020 0.00020 2.12416 R22 2.12820 0.00002 0.00000 -0.00010 -0.00010 2.12810 R23 2.87600 0.00010 0.00000 0.00038 0.00038 2.87637 R24 2.12410 0.00003 0.00000 -0.00001 -0.00001 2.12408 R25 2.12806 0.00002 0.00000 0.00014 0.00014 2.12819 R26 2.66372 0.00001 0.00000 0.00033 0.00033 2.66405 R27 2.30633 0.00014 0.00000 0.00032 0.00032 2.30665 R28 2.66405 -0.00010 0.00000 -0.00039 -0.00039 2.66366 R29 2.30646 0.00001 0.00000 0.00009 0.00009 2.30655 A1 2.06187 0.00000 0.00000 -0.00042 -0.00042 2.06145 A2 2.10760 0.00001 0.00000 0.00024 0.00024 2.10784 A3 2.10112 -0.00001 0.00000 0.00008 0.00008 2.10120 A4 1.61800 0.00000 0.00000 0.00050 0.00050 1.61850 A5 2.10294 -0.00002 0.00000 -0.00038 -0.00037 2.10257 A6 2.08942 0.00003 0.00000 -0.00080 -0.00081 2.08861 A7 1.44619 0.00000 0.00000 0.00220 0.00220 1.44840 A8 1.74109 -0.00003 0.00000 0.00159 0.00159 1.74268 A9 2.02182 0.00000 0.00000 0.00056 0.00056 2.02238 A10 1.41914 -0.00002 0.00000 -0.00242 -0.00241 1.41673 A11 2.20159 -0.00002 0.00000 0.00156 0.00156 2.20314 A12 1.61910 0.00000 0.00000 -0.00086 -0.00086 1.61824 A13 2.10344 -0.00004 0.00000 -0.00070 -0.00070 2.10274 A14 2.08763 0.00004 0.00000 0.00204 0.00203 2.08965 A15 1.44961 0.00000 0.00000 -0.00235 -0.00235 1.44726 A16 1.74329 -0.00003 0.00000 -0.00206 -0.00206 1.74123 A17 2.02223 0.00001 0.00000 -0.00064 -0.00064 2.02160 A18 1.41580 -0.00002 0.00000 0.00255 0.00255 1.41835 A19 2.20387 -0.00003 0.00000 -0.00223 -0.00224 2.20163 A20 2.06130 0.00003 0.00000 0.00025 0.00024 2.06155 A21 2.10134 -0.00002 0.00000 -0.00008 -0.00008 2.10126 A22 2.10796 -0.00001 0.00000 -0.00023 -0.00023 2.10773 A23 1.87431 0.00000 0.00000 0.00148 0.00147 1.87578 A24 1.73812 -0.00005 0.00000 -0.00018 -0.00018 1.73795 A25 2.31487 0.00001 0.00000 0.00191 0.00190 2.31677 A26 1.86722 0.00004 0.00000 -0.00013 -0.00013 1.86709 A27 2.19870 -0.00001 0.00000 -0.00021 -0.00021 2.19849 A28 1.56317 -0.00004 0.00000 0.00140 0.00140 1.56457 A29 1.30510 -0.00001 0.00000 -0.00193 -0.00192 1.30318 A30 2.10194 -0.00002 0.00000 -0.00033 -0.00033 2.10161 A31 1.87614 0.00000 0.00000 -0.00162 -0.00163 1.87451 A32 1.73948 -0.00004 0.00000 -0.00137 -0.00137 1.73811 A33 2.31718 0.00001 0.00000 -0.00190 -0.00191 2.31526 A34 1.86724 0.00001 0.00000 0.00002 0.00002 1.86725 A35 2.19827 -0.00001 0.00000 0.00028 0.00028 2.19855 A36 1.56621 -0.00002 0.00000 -0.00230 -0.00230 1.56391 A37 1.30166 -0.00001 0.00000 0.00296 0.00296 1.30462 A38 2.10149 0.00001 0.00000 0.00022 0.00022 2.10170 A39 1.92431 0.00000 0.00000 -0.00051 -0.00050 1.92380 A40 1.87233 0.00000 0.00000 0.00120 0.00121 1.87354 A41 1.98143 -0.00003 0.00000 -0.00014 -0.00017 1.98126 A42 1.85558 0.00000 0.00000 -0.00085 -0.00086 1.85472 A43 1.92054 0.00003 0.00000 -0.00031 -0.00030 1.92024 A44 1.90469 0.00000 0.00000 0.00062 0.00062 1.90532 A45 1.98143 -0.00003 0.00000 -0.00019 -0.00022 1.98122 A46 1.92372 0.00001 0.00000 0.00061 0.00062 1.92434 A47 1.87368 -0.00001 0.00000 -0.00110 -0.00110 1.87258 A48 1.92020 0.00003 0.00000 0.00015 0.00015 1.92036 A49 1.90507 0.00000 0.00000 0.00008 0.00009 1.90516 A50 1.85477 -0.00001 0.00000 0.00046 0.00046 1.85523 A51 1.90334 -0.00003 0.00000 0.00040 0.00040 1.90374 A52 2.35354 -0.00001 0.00000 -0.00026 -0.00026 2.35327 A53 2.02631 0.00004 0.00000 -0.00014 -0.00014 2.02617 A54 1.90351 -0.00008 0.00000 -0.00014 -0.00014 1.90337 A55 2.35340 0.00006 0.00000 0.00064 0.00064 2.35405 A56 2.02627 0.00003 0.00000 -0.00050 -0.00050 2.02577 A57 1.88334 0.00007 0.00000 -0.00017 -0.00017 1.88317 D1 -1.19583 0.00001 0.00000 -0.00076 -0.00076 -1.19659 D2 -2.94904 0.00001 0.00000 -0.00038 -0.00038 -2.94942 D3 0.59915 -0.00002 0.00000 0.00124 0.00124 0.60039 D4 -1.63137 -0.00001 0.00000 -0.00175 -0.00175 -1.63312 D5 1.77654 0.00001 0.00000 -0.00141 -0.00141 1.77514 D6 0.02334 0.00001 0.00000 -0.00103 -0.00103 0.02231 D7 -2.71166 -0.00002 0.00000 0.00060 0.00060 -2.71106 D8 1.34100 -0.00001 0.00000 -0.00240 -0.00240 1.33861 D9 -0.00158 0.00000 0.00000 0.00208 0.00208 0.00050 D10 2.97154 0.00001 0.00000 0.00163 0.00164 2.97317 D11 -2.97461 0.00000 0.00000 0.00271 0.00271 -2.97190 D12 -0.00149 0.00001 0.00000 0.00226 0.00226 0.00077 D13 1.03942 -0.00003 0.00000 -0.00430 -0.00430 1.03512 D14 2.98205 0.00000 0.00000 -0.00406 -0.00406 2.97799 D15 -1.06847 -0.00005 0.00000 -0.00384 -0.00383 -1.07230 D16 0.87416 -0.00003 0.00000 -0.00360 -0.00359 0.87057 D17 -0.56794 0.00003 0.00000 -0.00930 -0.00930 -0.57724 D18 -2.73104 0.00000 0.00000 -0.00982 -0.00982 -2.74086 D19 1.53916 0.00001 0.00000 -0.01008 -0.01008 1.52908 D20 1.15674 0.00002 0.00000 -0.00796 -0.00796 1.14878 D21 -1.00637 -0.00001 0.00000 -0.00848 -0.00848 -1.01485 D22 -3.01935 0.00000 0.00000 -0.00874 -0.00874 -3.02809 D23 2.96201 0.00001 0.00000 -0.00755 -0.00756 2.95445 D24 0.79890 -0.00002 0.00000 -0.00808 -0.00808 0.79083 D25 -1.21408 -0.00001 0.00000 -0.00833 -0.00833 -1.22242 D26 1.24484 0.00004 0.00000 -0.00561 -0.00562 1.23922 D27 -0.91827 0.00002 0.00000 -0.00614 -0.00614 -0.92441 D28 -2.93126 0.00003 0.00000 -0.00639 -0.00640 -2.93765 D29 1.19678 0.00000 0.00000 -0.00031 -0.00032 1.19647 D30 -1.77567 -0.00001 0.00000 0.00012 0.00012 -1.77555 D31 2.94949 0.00000 0.00000 0.00042 0.00042 2.94991 D32 -0.02295 -0.00001 0.00000 0.00085 0.00085 -0.02210 D33 -0.60109 0.00003 0.00000 0.00222 0.00223 -0.59886 D34 2.70965 0.00002 0.00000 0.00265 0.00266 2.71231 D35 1.63377 0.00001 0.00000 -0.00131 -0.00131 1.63246 D36 -1.33868 0.00000 0.00000 -0.00088 -0.00088 -1.33956 D37 -1.03268 0.00000 0.00000 -0.00467 -0.00467 -1.03735 D38 -2.97644 0.00001 0.00000 -0.00364 -0.00364 -2.98007 D39 1.07397 0.00004 0.00000 -0.00311 -0.00311 1.07086 D40 -0.86979 0.00004 0.00000 -0.00207 -0.00208 -0.87186 D41 2.74465 -0.00003 0.00000 -0.01119 -0.01120 2.73346 D42 -1.52503 -0.00003 0.00000 -0.01180 -0.01180 -1.53683 D43 0.58065 -0.00004 0.00000 -0.01029 -0.01029 0.57036 D44 1.01783 -0.00002 0.00000 -0.00948 -0.00948 1.00836 D45 3.03133 -0.00002 0.00000 -0.01008 -0.01008 3.02125 D46 -1.14617 -0.00004 0.00000 -0.00857 -0.00857 -1.15474 D47 -0.78753 -0.00001 0.00000 -0.00952 -0.00952 -0.79705 D48 1.22597 -0.00001 0.00000 -0.01013 -0.01012 1.21585 D49 -2.95153 -0.00003 0.00000 -0.00861 -0.00861 -2.96014 D50 0.92674 -0.00004 0.00000 -0.00786 -0.00786 0.91888 D51 2.94024 -0.00004 0.00000 -0.00847 -0.00847 2.93177 D52 -1.23726 -0.00006 0.00000 -0.00696 -0.00696 -1.24422 D53 -0.00405 0.00001 0.00000 0.00538 0.00538 0.00133 D54 0.00050 -0.00002 0.00000 0.00767 0.00766 0.00817 D55 1.85088 -0.00004 0.00000 0.00317 0.00317 1.85406 D56 -1.79553 -0.00002 0.00000 0.00425 0.00425 -1.79128 D57 -0.01217 0.00003 0.00000 0.00806 0.00806 -0.00411 D58 -0.00761 0.00001 0.00000 0.01035 0.01035 0.00273 D59 1.84276 -0.00001 0.00000 0.00585 0.00586 1.84862 D60 -1.80365 0.00001 0.00000 0.00693 0.00694 -1.79671 D61 -1.85670 0.00004 0.00000 0.00502 0.00503 -1.85168 D62 -1.85215 0.00002 0.00000 0.00732 0.00731 -1.84483 D63 -0.00177 0.00000 0.00000 0.00282 0.00282 0.00105 D64 2.63501 0.00002 0.00000 0.00390 0.00390 2.63891 D65 1.78787 0.00002 0.00000 0.00645 0.00645 1.79432 D66 1.79243 0.00000 0.00000 0.00874 0.00874 1.80116 D67 -2.64038 -0.00002 0.00000 0.00425 0.00425 -2.63613 D68 -0.00361 0.00000 0.00000 0.00533 0.00533 0.00172 D69 -1.93717 0.00001 0.00000 -0.00339 -0.00339 -1.94055 D70 1.20753 0.00000 0.00000 -0.00364 -0.00364 1.20390 D71 0.01104 0.00001 0.00000 -0.00189 -0.00189 0.00915 D72 -3.12744 -0.00001 0.00000 -0.00214 -0.00214 -3.12959 D73 -2.34340 0.00000 0.00000 -0.00452 -0.00451 -2.34791 D74 0.80130 -0.00001 0.00000 -0.00477 -0.00476 0.79654 D75 2.68315 0.00003 0.00000 -0.00318 -0.00318 2.67997 D76 -0.45533 0.00001 0.00000 -0.00344 -0.00344 -0.45877 D77 1.94269 -0.00002 0.00000 -0.00519 -0.00519 1.93750 D78 -1.20239 0.00000 0.00000 -0.00418 -0.00418 -1.20658 D79 -0.00805 -0.00001 0.00000 -0.00288 -0.00288 -0.01093 D80 3.13004 0.00001 0.00000 -0.00187 -0.00187 3.12817 D81 2.35019 0.00000 0.00000 -0.00593 -0.00594 2.34426 D82 -0.79489 0.00002 0.00000 -0.00492 -0.00493 -0.79982 D83 -2.67844 -0.00002 0.00000 -0.00391 -0.00391 -2.68236 D84 0.45966 0.00000 0.00000 -0.00290 -0.00290 0.45675 D85 -0.00846 0.00001 0.00000 0.01295 0.01295 0.00449 D86 2.15656 0.00003 0.00000 0.01373 0.01372 2.17028 D87 -2.09777 0.00004 0.00000 0.01442 0.01441 -2.08336 D88 -2.17450 0.00001 0.00000 0.01396 0.01396 -2.16054 D89 -0.00948 0.00003 0.00000 0.01474 0.01474 0.00525 D90 2.01937 0.00004 0.00000 0.01543 0.01543 2.03480 D91 2.07888 0.00000 0.00000 0.01481 0.01481 2.09369 D92 -2.03928 0.00002 0.00000 0.01558 0.01558 -2.02370 D93 -0.01043 0.00003 0.00000 0.01627 0.01627 0.00584 D94 0.01496 0.00001 0.00000 0.00169 0.00169 0.01665 D95 -3.12387 0.00000 0.00000 0.00090 0.00089 -3.12298 D96 -0.01607 -0.00001 0.00000 0.00008 0.00008 -0.01599 D97 3.12307 0.00000 0.00000 0.00028 0.00028 3.12335 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.030767 0.001800 NO RMS Displacement 0.005543 0.001200 NO Predicted change in Energy=-3.721970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815564 -0.681467 1.289277 2 6 0 1.158070 -1.330955 0.103786 3 6 0 1.191899 1.379656 0.131183 4 6 0 0.833308 0.715036 1.303451 5 6 0 -0.634539 -0.647792 -0.910119 6 6 0 -0.618295 0.762317 -0.894992 7 1 0 1.047476 2.468691 0.039302 8 1 0 0.985648 -2.413694 -0.010298 9 6 0 2.212290 0.781532 -0.774555 10 1 0 2.084086 1.176604 -1.819059 11 1 0 3.221778 1.137259 -0.424424 12 6 0 2.195559 -0.740434 -0.787343 13 1 0 2.064408 -1.115151 -1.838913 14 1 0 3.194973 -1.123979 -0.437523 15 1 0 0.388764 -1.240909 2.134118 16 1 0 0.421304 1.267928 2.159885 17 6 0 -0.285198 1.207897 -2.274607 18 6 0 -0.309823 -1.071221 -2.299422 19 8 0 -0.092774 0.074753 -3.090917 20 1 0 -1.204827 1.403769 -0.232944 21 1 0 -1.236984 -1.289521 -0.262851 22 8 0 -0.152573 2.291562 -2.820516 23 8 0 -0.200042 -2.145145 -2.869013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394465 0.000000 3 C 2.393959 2.710961 0.000000 4 C 1.396688 2.393898 1.394460 0.000000 5 C 2.634630 2.169830 2.920742 2.985258 0.000000 6 C 2.985213 2.921441 2.170471 2.634869 1.410284 7 H 3.397016 3.801802 1.102405 2.172383 3.666475 8 H 2.172196 1.102302 3.801587 3.396778 2.559901 9 C 2.889743 2.519021 1.489736 2.494819 3.188382 10 H 3.837099 3.292824 2.154222 3.395226 3.397869 11 H 3.469063 3.260365 2.118458 2.978022 4.277088 12 C 2.494035 1.489701 2.519088 2.888865 2.834274 13 H 3.396066 2.154553 3.296455 3.839224 2.892300 14 H 2.973086 2.117742 3.256366 3.462720 3.887835 15 H 1.099495 2.173059 3.394722 2.171025 3.265933 16 H 2.171068 3.394784 2.173001 1.099507 3.769577 17 C 4.181225 3.766371 2.828276 3.781066 2.329689 18 C 3.781160 2.828000 3.764281 4.180688 1.488253 19 O 4.536854 3.707661 3.706088 4.536304 2.360394 20 H 3.278315 3.629791 2.424349 2.643644 2.234434 21 H 2.644199 2.423308 3.630323 3.279887 1.092572 22 O 5.163970 4.836523 3.369229 4.523770 3.538602 23 O 4.523847 3.368221 4.833519 5.163129 2.503622 6 7 8 9 10 6 C 0.000000 7 H 2.561134 0.000000 8 H 3.666383 4.883029 0.000000 9 C 2.833211 2.205824 3.506881 0.000000 10 H 2.885896 2.489489 4.167544 1.124058 0.000000 11 H 3.886923 2.591398 4.216758 1.126143 1.800249 12 C 3.191806 3.507124 2.206237 1.522112 2.179885 13 H 3.407751 4.172022 2.488728 2.179939 2.291925 14 H 4.278832 4.212646 2.593647 2.170306 2.904374 15 H 3.768633 4.310834 2.515992 3.984457 4.934176 16 H 3.266295 2.516108 4.310745 3.472053 4.313372 17 C 1.487559 2.952930 4.456239 2.944383 2.412884 18 C 2.330116 4.454533 2.953061 3.481231 3.318774 19 O 2.360297 4.102362 4.104336 3.343410 2.751439 20 H 1.092606 2.506201 4.406901 3.515282 3.658457 21 H 2.234373 4.408425 2.503526 4.055687 4.419623 22 O 2.502624 3.106452 5.597526 3.472567 2.692339 23 O 3.539072 5.594826 3.106482 4.332614 4.165772 11 12 13 14 15 11 H 0.000000 12 C 2.170384 0.000000 13 H 2.900626 1.124017 0.000000 14 H 2.261435 1.126192 1.800596 0.000000 15 H 4.497531 3.471299 4.313765 3.808125 0.000000 16 H 3.812923 3.983422 4.936521 4.490099 2.509180 17 C 3.965733 3.487421 3.332721 4.574288 5.087999 18 C 4.567844 2.944952 2.418878 3.969011 4.491447 19 O 4.384672 3.347753 2.763479 4.391666 5.409606 20 H 4.438752 4.058028 4.428542 5.078346 3.890609 21 H 5.078969 3.515529 3.662454 4.438486 2.896702 22 O 4.296499 4.340566 4.181416 5.343279 6.108993 23 O 5.334701 3.470658 2.692532 4.298959 5.118170 16 17 18 19 20 16 H 0.000000 17 C 4.490820 0.000000 18 C 5.088377 2.279386 0.000000 19 O 5.409146 1.409754 1.409549 0.000000 20 H 2.896271 2.247770 3.346182 3.342297 0.000000 21 H 3.893599 3.345170 2.248312 3.341919 2.693649 22 O 5.116791 1.220629 3.406548 2.234040 2.931030 23 O 6.109415 3.406386 1.220573 2.233538 4.533568 21 22 23 21 H 0.000000 22 O 4.532301 0.000000 23 O 2.932478 4.437226 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307520 0.693673 -0.665108 2 6 0 1.372668 1.354149 0.131357 3 6 0 1.368078 -1.356801 0.137415 4 6 0 2.305336 -0.703009 -0.661723 5 6 0 -0.290837 0.703751 -1.100672 6 6 0 -0.292974 -0.706531 -1.099113 7 1 0 1.208206 -2.442923 0.037027 8 1 0 1.215881 2.440086 0.025399 9 6 0 0.962564 -0.758734 1.440176 10 1 0 -0.050613 -1.139206 1.743852 11 1 0 1.685603 -1.130034 2.219630 12 6 0 0.968430 0.763365 1.437793 13 1 0 -0.040094 1.152695 1.745549 14 1 0 1.698925 1.131349 2.211920 15 1 0 2.916129 1.247172 -1.394576 16 1 0 2.912752 -1.261997 -1.388011 17 6 0 -1.426623 -1.138426 -0.238219 18 6 0 -1.422845 1.140957 -0.239101 19 8 0 -2.076957 0.002671 0.274000 20 1 0 0.064659 -1.349684 -1.906726 21 1 0 0.067355 1.343960 -1.910328 22 8 0 -1.889377 -2.216557 0.098570 23 8 0 -1.882007 2.220663 0.097359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201193 0.8810488 0.6755665 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 470.5774646904 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=899367. SCF Done: E(RAM1) = -0.504187584541E-01 A.U. after 13 cycles Convg = 0.3147D-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 6 -0.000079222 0.000040900 0.000021569 2 6 -0.000102543 -0.000024124 0.000012768 3 6 -0.000064985 0.000086213 -0.000002820 4 6 0.000013907 0.000017754 -0.000033304 5 6 0.000085551 -0.000084047 0.000003157 6 6 -0.000046267 -0.000180699 0.000377523 7 1 -0.000041021 -0.000099741 0.000008442 8 1 0.000010840 0.000035081 -0.000021923 9 6 0.000015403 -0.000035399 -0.000018306 10 1 0.000044592 -0.000002760 -0.000003338 11 1 -0.000010422 -0.000016358 0.000036654 12 6 0.000044326 0.000019454 -0.000021952 13 1 -0.000027284 0.000011736 0.000009548 14 1 0.000009647 0.000006511 -0.000030382 15 1 0.000035889 -0.000010592 0.000007537 16 1 0.000030780 0.000003325 -0.000003322 17 6 0.000149330 0.000346103 -0.000477339 18 6 -0.000010584 -0.000109969 -0.000077071 19 8 -0.000033022 0.000149104 0.000094618 20 1 0.000012820 -0.000007631 0.000001669 21 1 0.000002977 -0.000015209 0.000003148 22 8 -0.000018205 -0.000112572 0.000013848 23 8 -0.000022510 -0.000017076 0.000099276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477339 RMS 0.000100413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000416610 RMS 0.000040852 Search for a saddle point. Step number 64 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 58 61 62 63 64 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05012 0.00134 0.00270 0.00602 0.00626 Eigenvalues --- 0.00839 0.00924 0.00972 0.01082 0.01244 Eigenvalues --- 0.01495 0.01595 0.01863 0.02197 0.02340 Eigenvalues --- 0.02485 0.02596 0.02980 0.03256 0.03312 Eigenvalues --- 0.03509 0.03808 0.05129 0.05219 0.05741 Eigenvalues --- 0.06045 0.06344 0.06428 0.06710 0.07550 Eigenvalues --- 0.07661 0.08798 0.09941 0.10120 0.10323 Eigenvalues --- 0.11094 0.12173 0.13323 0.15558 0.20476 Eigenvalues --- 0.25344 0.25812 0.26291 0.28515 0.29700 Eigenvalues --- 0.31920 0.32265 0.32317 0.32446 0.33233 Eigenvalues --- 0.33980 0.34624 0.36414 0.36593 0.36897 Eigenvalues --- 0.37855 0.40746 0.45943 0.48669 0.55829 Eigenvalues --- 0.71312 0.95720 1.17016 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43437 0.42542 0.23502 0.23433 0.19530 R12 D64 D67 D83 D75 1 0.16937 0.16350 -0.15304 -0.14111 0.13482 RFO step: Lambda0=8.253847416D-08 Lambda=-2.38045345D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00167392 RMS(Int)= 0.00000200 Iteration 2 RMS(Cart)= 0.00000233 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63516 0.00003 0.00000 -0.00017 -0.00017 2.63499 R2 2.63936 -0.00001 0.00000 0.00014 0.00014 2.63950 R3 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 4.10038 -0.00003 0.00000 0.00106 0.00106 4.10144 R5 2.08305 -0.00001 0.00000 -0.00008 -0.00008 2.08297 R6 2.81513 0.00005 0.00000 0.00016 0.00016 2.81529 R7 4.57939 -0.00002 0.00000 -0.00001 -0.00001 4.57938 R8 2.63515 -0.00004 0.00000 -0.00020 -0.00020 2.63495 R9 4.10160 -0.00001 0.00000 -0.00005 -0.00005 4.10155 R10 2.08324 -0.00007 0.00000 -0.00028 -0.00028 2.08296 R11 2.81519 0.00004 0.00000 0.00005 0.00005 2.81524 R12 4.58135 -0.00001 0.00000 -0.00133 -0.00133 4.58003 R13 2.07777 -0.00001 0.00000 -0.00003 -0.00003 2.07774 R14 2.66505 0.00003 0.00000 -0.00036 -0.00036 2.66469 R15 4.83751 -0.00003 0.00000 0.00051 0.00051 4.83802 R16 2.81239 -0.00002 0.00000 -0.00018 -0.00018 2.81221 R17 2.06466 0.00002 0.00000 0.00002 0.00002 2.06468 R18 4.83984 -0.00004 0.00000 -0.00166 -0.00166 4.83818 R19 2.81108 0.00042 0.00000 0.00138 0.00138 2.81246 R20 2.06473 0.00000 0.00000 -0.00006 -0.00006 2.06466 R21 2.12416 0.00000 0.00000 -0.00007 -0.00007 2.12409 R22 2.12810 0.00000 0.00000 0.00004 0.00004 2.12814 R23 2.87637 -0.00003 0.00000 -0.00003 -0.00003 2.87635 R24 2.12408 -0.00001 0.00000 0.00000 0.00000 2.12409 R25 2.12819 0.00000 0.00000 -0.00006 -0.00006 2.12814 R26 2.66405 -0.00006 0.00000 -0.00025 -0.00025 2.66380 R27 2.30665 -0.00011 0.00000 -0.00019 -0.00019 2.30647 R28 2.66366 0.00014 0.00000 0.00017 0.00017 2.66383 R29 2.30655 -0.00003 0.00000 -0.00009 -0.00009 2.30646 A1 2.06145 -0.00001 0.00000 0.00002 0.00002 2.06147 A2 2.10784 0.00000 0.00000 -0.00002 -0.00002 2.10782 A3 2.10120 0.00002 0.00000 0.00011 0.00011 2.10131 A4 1.61850 0.00001 0.00000 0.00017 0.00017 1.61867 A5 2.10257 0.00002 0.00000 0.00026 0.00026 2.10283 A6 2.08861 -0.00001 0.00000 0.00043 0.00043 2.08903 A7 1.44840 0.00001 0.00000 -0.00012 -0.00012 1.44828 A8 1.74268 0.00000 0.00000 -0.00091 -0.00091 1.74178 A9 2.02238 -0.00002 0.00000 -0.00030 -0.00030 2.02208 A10 1.41673 0.00000 0.00000 0.00011 0.00011 1.41683 A11 2.20314 0.00001 0.00000 -0.00087 -0.00087 2.20227 A12 1.61824 0.00000 0.00000 0.00025 0.00025 1.61849 A13 2.10274 -0.00002 0.00000 -0.00007 -0.00007 2.10267 A14 2.08965 0.00000 0.00000 -0.00058 -0.00058 2.08907 A15 1.44726 0.00000 0.00000 0.00059 0.00059 1.44785 A16 1.74123 0.00000 0.00000 0.00068 0.00068 1.74191 A17 2.02160 0.00002 0.00000 0.00060 0.00060 2.02220 A18 1.41835 0.00000 0.00000 -0.00125 -0.00125 1.41710 A19 2.20163 0.00001 0.00000 0.00076 0.00076 2.20239 A20 2.06155 0.00002 0.00000 0.00001 0.00001 2.06156 A21 2.10126 0.00000 0.00000 -0.00003 -0.00003 2.10123 A22 2.10773 -0.00002 0.00000 0.00007 0.00007 2.10780 A23 1.87578 -0.00001 0.00000 -0.00056 -0.00056 1.87522 A24 1.73795 0.00001 0.00000 0.00028 0.00028 1.73823 A25 2.31677 -0.00001 0.00000 -0.00062 -0.00062 2.31615 A26 1.86709 0.00002 0.00000 0.00024 0.00024 1.86733 A27 2.19849 0.00000 0.00000 0.00030 0.00030 2.19880 A28 1.56457 0.00000 0.00000 -0.00015 -0.00015 1.56443 A29 1.30318 0.00001 0.00000 -0.00014 -0.00014 1.30304 A30 2.10161 -0.00002 0.00000 -0.00012 -0.00012 2.10149 A31 1.87451 0.00000 0.00000 0.00059 0.00059 1.87510 A32 1.73811 0.00000 0.00000 -0.00008 -0.00008 1.73803 A33 2.31526 -0.00001 0.00000 0.00074 0.00074 2.31601 A34 1.86725 0.00001 0.00000 0.00001 0.00001 1.86726 A35 2.19855 0.00000 0.00000 0.00024 0.00024 2.19879 A36 1.56391 0.00000 0.00000 0.00018 0.00018 1.56410 A37 1.30462 0.00000 0.00000 -0.00111 -0.00111 1.30351 A38 2.10170 -0.00001 0.00000 -0.00014 -0.00014 2.10156 A39 1.92380 0.00002 0.00000 0.00038 0.00038 1.92418 A40 1.87354 -0.00001 0.00000 -0.00054 -0.00054 1.87300 A41 1.98126 0.00000 0.00000 -0.00003 -0.00003 1.98123 A42 1.85472 0.00000 0.00000 0.00031 0.00031 1.85503 A43 1.92024 -0.00001 0.00000 0.00000 0.00000 1.92024 A44 1.90532 0.00000 0.00000 -0.00012 -0.00012 1.90520 A45 1.98122 0.00000 0.00000 0.00003 0.00003 1.98124 A46 1.92434 0.00000 0.00000 -0.00022 -0.00021 1.92413 A47 1.87258 0.00001 0.00000 0.00044 0.00045 1.87303 A48 1.92036 0.00000 0.00000 -0.00009 -0.00009 1.92027 A49 1.90516 -0.00001 0.00000 0.00001 0.00001 1.90518 A50 1.85523 0.00000 0.00000 -0.00018 -0.00019 1.85504 A51 1.90374 -0.00013 0.00000 -0.00057 -0.00057 1.90317 A52 2.35327 0.00011 0.00000 0.00037 0.00037 2.35365 A53 2.02617 0.00002 0.00000 0.00020 0.00020 2.02637 A54 1.90337 0.00000 0.00000 -0.00014 -0.00014 1.90323 A55 2.35405 -0.00011 0.00000 -0.00050 -0.00050 2.35354 A56 2.02577 0.00011 0.00000 0.00064 0.00064 2.02641 A57 1.88317 0.00010 0.00000 0.00046 0.00046 1.88363 D1 -1.19659 0.00000 0.00000 0.00024 0.00024 -1.19635 D2 -2.94942 -0.00001 0.00000 0.00037 0.00037 -2.94905 D3 0.60039 0.00000 0.00000 -0.00063 -0.00063 0.59976 D4 -1.63312 -0.00001 0.00000 0.00035 0.00035 -1.63277 D5 1.77514 0.00001 0.00000 0.00098 0.00098 1.77611 D6 0.02231 0.00000 0.00000 0.00110 0.00110 0.02341 D7 -2.71106 0.00002 0.00000 0.00010 0.00010 -2.71097 D8 1.33861 0.00001 0.00000 0.00108 0.00108 1.33969 D9 0.00050 0.00000 0.00000 -0.00045 -0.00045 0.00005 D10 2.97317 0.00001 0.00000 -0.00009 -0.00009 2.97308 D11 -2.97190 -0.00001 0.00000 -0.00117 -0.00117 -2.97307 D12 0.00077 -0.00001 0.00000 -0.00080 -0.00080 -0.00003 D13 1.03512 -0.00001 0.00000 0.00062 0.00062 1.03574 D14 2.97799 0.00001 0.00000 0.00082 0.00082 2.97881 D15 -1.07230 0.00000 0.00000 0.00029 0.00029 -1.07202 D16 0.87057 0.00002 0.00000 0.00049 0.00049 0.87106 D17 -0.57724 0.00000 0.00000 0.00318 0.00318 -0.57406 D18 -2.74086 0.00000 0.00000 0.00344 0.00344 -2.73742 D19 1.52908 0.00000 0.00000 0.00352 0.00352 1.53260 D20 1.14878 0.00001 0.00000 0.00294 0.00294 1.15172 D21 -1.01485 0.00001 0.00000 0.00320 0.00320 -1.01165 D22 -3.02809 0.00000 0.00000 0.00329 0.00329 -3.02481 D23 2.95445 0.00001 0.00000 0.00210 0.00210 2.95656 D24 0.79083 0.00001 0.00000 0.00236 0.00236 0.79319 D25 -1.22242 0.00000 0.00000 0.00244 0.00244 -1.21997 D26 1.23922 0.00001 0.00000 0.00272 0.00272 1.24194 D27 -0.92441 0.00001 0.00000 0.00298 0.00298 -0.92143 D28 -2.93765 0.00000 0.00000 0.00306 0.00306 -2.93459 D29 1.19647 -0.00001 0.00000 -0.00004 -0.00004 1.19642 D30 -1.77555 -0.00001 0.00000 -0.00040 -0.00040 -1.77595 D31 2.94991 -0.00001 0.00000 -0.00088 -0.00088 2.94903 D32 -0.02210 -0.00001 0.00000 -0.00124 -0.00124 -0.02334 D33 -0.59886 -0.00001 0.00000 -0.00089 -0.00088 -0.59974 D34 2.71231 -0.00002 0.00000 -0.00124 -0.00124 2.71107 D35 1.63246 -0.00001 0.00000 0.00022 0.00022 1.63267 D36 -1.33956 -0.00001 0.00000 -0.00014 -0.00014 -1.33970 D37 -1.03735 0.00000 0.00000 0.00082 0.00082 -1.03653 D38 -2.98007 -0.00002 0.00000 0.00067 0.00067 -2.97941 D39 1.07086 -0.00001 0.00000 0.00039 0.00039 1.07125 D40 -0.87186 -0.00002 0.00000 0.00023 0.00023 -0.87163 D41 2.73346 0.00001 0.00000 0.00368 0.00368 2.73714 D42 -1.53683 0.00001 0.00000 0.00394 0.00394 -1.53289 D43 0.57036 0.00001 0.00000 0.00340 0.00340 0.57377 D44 1.00836 0.00001 0.00000 0.00312 0.00312 1.01148 D45 3.02125 0.00001 0.00000 0.00338 0.00338 3.02464 D46 -1.15474 0.00001 0.00000 0.00285 0.00285 -1.15189 D47 -0.79705 0.00000 0.00000 0.00354 0.00354 -0.79351 D48 1.21585 0.00000 0.00000 0.00380 0.00380 1.21965 D49 -2.96014 0.00000 0.00000 0.00326 0.00326 -2.95688 D50 0.91888 0.00001 0.00000 0.00276 0.00276 0.92164 D51 2.93177 0.00001 0.00000 0.00303 0.00303 2.93480 D52 -1.24422 0.00001 0.00000 0.00249 0.00249 -1.24173 D53 0.00133 0.00001 0.00000 -0.00086 -0.00086 0.00047 D54 0.00817 0.00000 0.00000 -0.00141 -0.00141 0.00676 D55 1.85406 0.00001 0.00000 -0.00070 -0.00070 1.85335 D56 -1.79128 0.00001 0.00000 -0.00055 -0.00055 -1.79183 D57 -0.00411 0.00000 0.00000 -0.00137 -0.00137 -0.00548 D58 0.00273 -0.00001 0.00000 -0.00192 -0.00192 0.00081 D59 1.84862 0.00000 0.00000 -0.00121 -0.00121 1.84741 D60 -1.79671 0.00000 0.00000 -0.00106 -0.00106 -1.79777 D61 -1.85168 -0.00001 0.00000 -0.00105 -0.00105 -1.85272 D62 -1.84483 -0.00002 0.00000 -0.00160 -0.00160 -1.84643 D63 0.00105 -0.00001 0.00000 -0.00089 -0.00089 0.00017 D64 2.63891 -0.00001 0.00000 -0.00074 -0.00074 2.63817 D65 1.79432 0.00000 0.00000 -0.00186 -0.00186 1.79246 D66 1.80116 -0.00001 0.00000 -0.00241 -0.00241 1.79875 D67 -2.63613 0.00000 0.00000 -0.00170 -0.00170 -2.63784 D68 0.00172 0.00000 0.00000 -0.00155 -0.00155 0.00017 D69 -1.94055 0.00000 0.00000 0.00104 0.00105 -1.93951 D70 1.20390 0.00000 0.00000 0.00098 0.00098 1.20488 D71 0.00915 0.00000 0.00000 0.00062 0.00062 0.00977 D72 -3.12959 0.00000 0.00000 0.00055 0.00055 -3.12903 D73 -2.34791 0.00001 0.00000 0.00128 0.00128 -2.34663 D74 0.79654 0.00000 0.00000 0.00122 0.00122 0.79775 D75 2.67997 0.00000 0.00000 0.00152 0.00152 2.68148 D76 -0.45877 0.00000 0.00000 0.00145 0.00145 -0.45732 D77 1.93750 0.00001 0.00000 0.00150 0.00150 1.93900 D78 -1.20658 0.00000 0.00000 0.00114 0.00114 -1.20544 D79 -0.01093 0.00001 0.00000 0.00088 0.00088 -0.01005 D80 3.12817 -0.00001 0.00000 0.00053 0.00053 3.12870 D81 2.34426 0.00000 0.00000 0.00177 0.00177 2.34603 D82 -0.79982 -0.00001 0.00000 0.00142 0.00142 -0.79840 D83 -2.68236 0.00001 0.00000 0.00061 0.00061 -2.68174 D84 0.45675 -0.00001 0.00000 0.00026 0.00026 0.45701 D85 0.00449 0.00000 0.00000 -0.00430 -0.00430 0.00019 D86 2.17028 -0.00001 0.00000 -0.00463 -0.00463 2.16566 D87 -2.08336 -0.00001 0.00000 -0.00489 -0.00489 -2.08825 D88 -2.16054 -0.00002 0.00000 -0.00478 -0.00478 -2.16532 D89 0.00525 -0.00002 0.00000 -0.00511 -0.00511 0.00015 D90 2.03480 -0.00002 0.00000 -0.00537 -0.00537 2.02942 D91 2.09369 -0.00001 0.00000 -0.00508 -0.00508 2.08860 D92 -2.02370 -0.00001 0.00000 -0.00541 -0.00541 -2.02912 D93 0.00584 -0.00002 0.00000 -0.00568 -0.00568 0.00016 D94 0.01665 -0.00001 0.00000 -0.00049 -0.00049 0.01616 D95 -3.12298 0.00000 0.00000 -0.00021 -0.00021 -3.12319 D96 -0.01599 0.00000 0.00000 -0.00007 -0.00007 -0.01606 D97 3.12335 0.00000 0.00000 -0.00002 -0.00002 3.12333 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.009582 0.001800 NO RMS Displacement 0.001674 0.001200 NO Predicted change in Energy=-1.149000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816050 -0.681321 1.289408 2 6 0 1.158505 -1.330607 0.103897 3 6 0 1.191335 1.380036 0.131426 4 6 0 0.833006 0.715269 1.303565 5 6 0 -0.634927 -0.648047 -0.910157 6 6 0 -0.618158 0.761870 -0.895435 7 1 0 1.045528 2.468716 0.039299 8 1 0 0.986448 -2.413329 -0.010489 9 6 0 2.213099 0.782353 -0.773094 10 1 0 2.088113 1.179279 -1.817245 11 1 0 3.221979 1.136293 -0.419354 12 6 0 2.194772 -0.739556 -0.788448 13 1 0 2.060672 -1.112244 -1.840369 14 1 0 3.194701 -1.124726 -0.441998 15 1 0 0.390486 -1.241109 2.134635 16 1 0 0.420895 1.267899 2.160097 17 6 0 -0.284143 1.207151 -2.275713 18 6 0 -0.311060 -1.072302 -2.299302 19 8 0 -0.093114 0.073335 -3.091193 20 1 0 -1.204506 1.403927 -0.233866 21 1 0 -1.236653 -1.289657 -0.262086 22 8 0 -0.150351 2.290313 -2.822114 23 8 0 -0.202604 -2.146804 -2.867956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393941 2.710982 0.000000 4 C 1.396764 2.393901 1.394355 0.000000 5 C 2.635247 2.170391 2.921172 2.985635 0.000000 6 C 2.985514 2.921243 2.170447 2.635081 1.410093 7 H 3.396788 3.801551 1.102257 2.172122 3.666006 8 H 2.172238 1.102259 3.801544 3.396823 2.560172 9 C 2.889291 2.519104 1.489760 2.494327 3.189997 10 H 3.838134 3.294616 2.154492 3.395594 3.402482 11 H 3.465845 3.258422 2.118086 2.975383 4.277906 12 C 2.494343 1.489788 2.519072 2.889193 2.833793 13 H 3.395627 2.154474 3.294721 3.838136 2.889123 14 H 2.975290 2.118131 3.258240 3.465570 3.887473 15 H 1.099489 2.172961 3.394791 2.171155 3.267101 16 H 2.171107 3.394740 2.172938 1.099492 3.769889 17 C 4.181727 3.766165 2.828646 3.781692 2.330140 18 C 3.781809 2.828730 3.765580 4.181500 1.488156 19 O 4.537152 3.707588 3.707094 4.536923 2.360270 20 H 3.278913 3.629819 2.423646 2.643746 2.234364 21 H 2.644012 2.423305 3.630047 3.279402 1.092581 22 O 5.164218 4.835877 3.369291 4.524265 3.538976 23 O 4.524265 3.369081 4.835076 5.163868 2.503229 6 7 8 9 10 6 C 0.000000 7 H 2.560255 0.000000 8 H 3.666030 4.882656 0.000000 9 C 2.833973 2.206133 3.506939 0.000000 10 H 2.889268 2.489254 4.169517 1.124021 0.000000 11 H 3.887609 2.592808 4.214805 1.126164 1.800444 12 C 3.190345 3.506983 2.206078 1.522097 2.179847 13 H 3.403136 4.169765 2.489024 2.179864 2.291804 14 H 4.278170 4.214666 2.592889 2.170280 2.902461 15 H 3.769697 4.310721 2.516114 3.983868 4.935340 16 H 3.266799 2.515932 4.310769 3.471507 4.313551 17 C 1.488290 2.952770 4.455729 2.945256 2.416313 18 C 2.330093 4.455131 2.953057 3.484313 3.325362 19 O 2.360318 4.102966 4.103619 3.345879 2.757501 20 H 1.092573 2.504206 4.406997 3.515273 3.660450 21 H 2.234375 4.407330 2.503621 4.056494 4.423600 22 O 2.503412 3.106386 5.596587 3.472509 2.693488 23 O 3.538913 5.595801 3.106444 4.336361 4.173034 11 12 13 14 15 11 H 0.000000 12 C 2.170298 0.000000 13 H 2.902384 1.124019 0.000000 14 H 2.261297 1.126162 1.800449 0.000000 15 H 4.493579 3.471515 4.313559 3.810014 0.000000 16 H 3.810113 3.983771 4.935350 4.493278 2.509321 17 C 3.967869 3.485204 3.326752 4.571927 5.089231 18 C 4.571046 2.944927 2.416057 3.967705 4.492267 19 O 4.388445 3.346319 2.758433 4.388999 5.410260 20 H 4.438446 4.056743 4.424179 5.078427 3.892301 21 H 5.078323 3.514875 3.659892 4.438070 2.897276 22 O 4.298561 4.337684 4.174906 5.340113 6.110057 23 O 5.338740 3.471615 2.692335 4.297859 5.118394 16 17 18 19 20 16 H 0.000000 17 C 4.491902 0.000000 18 C 5.089060 2.279734 0.000000 19 O 5.409920 1.409623 1.409637 0.000000 20 H 2.896807 2.248317 3.346039 3.342152 0.000000 21 H 3.893011 3.346046 2.248158 3.342047 2.693924 22 O 5.118015 1.220530 3.406807 2.233980 2.931885 23 O 6.109850 3.406819 1.220527 2.234019 4.533203 21 22 23 21 H 0.000000 22 O 4.533209 0.000000 23 O 2.931641 4.437661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306943 0.697399 -0.663764 2 6 0 1.371160 1.355206 0.133660 3 6 0 1.370067 -1.355776 0.134792 4 6 0 2.306371 -0.699365 -0.663133 5 6 0 -0.291945 0.704901 -1.099944 6 6 0 -0.292270 -0.705192 -1.099799 7 1 0 1.210926 -2.441597 0.031661 8 1 0 1.212725 2.441058 0.029749 9 6 0 0.965433 -0.760647 1.439199 10 1 0 -0.045602 -1.144872 1.745145 11 1 0 1.692101 -1.130321 2.216078 12 6 0 0.966184 0.761449 1.438618 13 1 0 -0.044416 1.146932 1.744413 14 1 0 1.693346 1.130975 2.215101 15 1 0 2.915609 1.253138 -1.391471 16 1 0 2.914588 -1.256183 -1.390394 17 6 0 -1.425512 -1.139630 -0.238385 18 6 0 -1.424715 1.140104 -0.238529 19 8 0 -2.077213 0.000489 0.273917 20 1 0 0.065857 -1.347269 -1.908006 21 1 0 0.066345 1.346655 -1.908346 22 8 0 -1.886719 -2.218401 0.098117 23 8 0 -1.885040 2.219260 0.097938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200529 0.8808690 0.6754128 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 470.5595021146 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=899367. SCF Done: E(RAM1) = -0.504198200333E-01 A.U. after 12 cycles Convg = 0.4501D-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 6 -0.000000480 -0.000006215 -0.000013580 2 6 0.000028224 -0.000003093 -0.000001342 3 6 0.000002843 0.000018848 0.000003725 4 6 -0.000017589 -0.000011903 0.000022239 5 6 -0.000015517 -0.000003096 0.000033924 6 6 0.000013970 0.000032511 -0.000062893 7 1 0.000005203 -0.000004601 -0.000014217 8 1 0.000000825 0.000007841 0.000000516 9 6 -0.000007164 -0.000007590 -0.000007437 10 1 -0.000001464 0.000004037 0.000002835 11 1 0.000000183 -0.000005014 0.000000882 12 6 -0.000014852 0.000005316 0.000004651 13 1 0.000004739 -0.000001931 0.000000572 14 1 -0.000001818 0.000002062 0.000002486 15 1 0.000000444 0.000002226 -0.000002454 16 1 0.000002655 0.000002313 -0.000000717 17 6 -0.000007677 -0.000055106 0.000078869 18 6 0.000004799 0.000036637 0.000007445 19 8 0.000007434 -0.000007247 -0.000046716 20 1 0.000003970 0.000002289 -0.000000081 21 1 -0.000002600 0.000003670 0.000004606 22 8 -0.000003943 -0.000009638 0.000006953 23 8 -0.000002183 -0.000002317 -0.000020268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078869 RMS 0.000018453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065447 RMS 0.000008374 Search for a saddle point. Step number 65 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 58 61 62 63 64 65 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04996 0.00085 0.00266 0.00595 0.00640 Eigenvalues --- 0.00837 0.00925 0.00978 0.01088 0.01231 Eigenvalues --- 0.01474 0.01590 0.01836 0.02186 0.02324 Eigenvalues --- 0.02485 0.02583 0.02988 0.03256 0.03310 Eigenvalues --- 0.03510 0.03801 0.05125 0.05250 0.05737 Eigenvalues --- 0.06045 0.06346 0.06427 0.06710 0.07558 Eigenvalues --- 0.07658 0.08810 0.09940 0.10124 0.10323 Eigenvalues --- 0.11095 0.12211 0.13336 0.15568 0.20575 Eigenvalues --- 0.25388 0.25842 0.26343 0.28537 0.29703 Eigenvalues --- 0.31971 0.32265 0.32315 0.32447 0.33240 Eigenvalues --- 0.34023 0.34810 0.36422 0.36595 0.36903 Eigenvalues --- 0.37894 0.40781 0.45974 0.48749 0.55895 Eigenvalues --- 0.71286 0.95827 1.17026 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43495 0.42503 0.23778 0.23775 0.19556 R12 D64 D67 D83 D75 1 0.17081 0.16305 -0.15355 -0.14163 0.13549 RFO step: Lambda0=2.197045844D-10 Lambda=-1.18731209D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065530 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00001 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00001 0.00001 2.63951 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10144 0.00000 0.00000 0.00018 0.00018 4.10162 R5 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R6 2.81529 -0.00001 0.00000 -0.00010 -0.00010 2.81519 R7 4.57938 0.00000 0.00000 0.00077 0.00077 4.58016 R8 2.63495 0.00002 0.00000 0.00008 0.00008 2.63503 R9 4.10155 0.00000 0.00000 -0.00032 -0.00032 4.10123 R10 2.08296 0.00000 0.00000 -0.00003 -0.00003 2.08293 R11 2.81524 0.00000 0.00000 0.00003 0.00003 2.81527 R12 4.58003 -0.00001 0.00000 -0.00074 -0.00074 4.57929 R13 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R14 2.66469 -0.00001 0.00000 0.00007 0.00007 2.66476 R15 4.83802 0.00000 0.00000 0.00036 0.00036 4.83838 R16 2.81221 0.00003 0.00000 0.00011 0.00011 2.81232 R17 2.06468 0.00000 0.00000 -0.00003 -0.00003 2.06465 R18 4.83818 0.00000 0.00000 -0.00041 -0.00041 4.83777 R19 2.81246 -0.00007 0.00000 -0.00036 -0.00036 2.81210 R20 2.06466 0.00000 0.00000 0.00003 0.00003 2.06469 R21 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R22 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R23 2.87635 -0.00001 0.00000 -0.00006 -0.00006 2.87629 R24 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R25 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R26 2.66380 0.00000 0.00000 0.00003 0.00003 2.66383 R27 2.30647 -0.00001 0.00000 0.00003 0.00003 2.30650 R28 2.66383 -0.00001 0.00000 0.00001 0.00001 2.66383 R29 2.30646 0.00001 0.00000 0.00003 0.00003 2.30649 A1 2.06147 0.00000 0.00000 0.00009 0.00009 2.06156 A2 2.10782 0.00000 0.00000 -0.00003 -0.00003 2.10778 A3 2.10131 0.00000 0.00000 -0.00006 -0.00006 2.10125 A4 1.61867 0.00000 0.00000 -0.00028 -0.00028 1.61839 A5 2.10283 0.00000 0.00000 -0.00005 -0.00005 2.10278 A6 2.08903 0.00000 0.00000 0.00009 0.00009 2.08913 A7 1.44828 0.00000 0.00000 -0.00059 -0.00059 1.44769 A8 1.74178 0.00000 0.00000 0.00007 0.00007 1.74185 A9 2.02208 0.00000 0.00000 0.00000 0.00000 2.02208 A10 1.41683 0.00000 0.00000 0.00045 0.00045 1.41728 A11 2.20227 0.00000 0.00000 0.00005 0.00005 2.20232 A12 1.61849 0.00000 0.00000 0.00012 0.00012 1.61861 A13 2.10267 0.00001 0.00000 0.00029 0.00029 2.10296 A14 2.08907 0.00000 0.00000 -0.00014 -0.00014 2.08893 A15 1.44785 0.00000 0.00000 0.00040 0.00040 1.44825 A16 1.74191 0.00000 0.00000 0.00001 0.00001 1.74192 A17 2.02220 -0.00001 0.00000 -0.00018 -0.00018 2.02203 A18 1.41710 0.00000 0.00000 -0.00027 -0.00027 1.41682 A19 2.20239 0.00000 0.00000 0.00004 0.00004 2.20243 A20 2.06156 -0.00001 0.00000 -0.00008 -0.00008 2.06148 A21 2.10123 0.00001 0.00000 0.00009 0.00009 2.10132 A22 2.10780 0.00000 0.00000 0.00000 0.00000 2.10781 A23 1.87522 0.00000 0.00000 -0.00021 -0.00021 1.87501 A24 1.73823 0.00001 0.00000 -0.00018 -0.00018 1.73805 A25 2.31615 0.00000 0.00000 -0.00026 -0.00026 2.31589 A26 1.86733 -0.00001 0.00000 -0.00013 -0.00013 1.86720 A27 2.19880 0.00000 0.00000 0.00000 0.00000 2.19880 A28 1.56443 0.00001 0.00000 -0.00038 -0.00038 1.56405 A29 1.30304 0.00000 0.00000 0.00062 0.00062 1.30367 A30 2.10149 0.00001 0.00000 0.00014 0.00014 2.10163 A31 1.87510 0.00000 0.00000 0.00022 0.00022 1.87532 A32 1.73803 0.00000 0.00000 0.00024 0.00024 1.73827 A33 2.31601 0.00000 0.00000 0.00026 0.00026 2.31627 A34 1.86726 0.00000 0.00000 0.00001 0.00001 1.86727 A35 2.19879 0.00000 0.00000 -0.00010 -0.00010 2.19869 A36 1.56410 0.00000 0.00000 0.00038 0.00038 1.56447 A37 1.30351 0.00000 0.00000 -0.00042 -0.00042 1.30310 A38 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A39 1.92418 0.00000 0.00000 -0.00006 -0.00006 1.92412 A40 1.87300 0.00000 0.00000 -0.00004 -0.00004 1.87296 A41 1.98123 0.00000 0.00000 0.00004 0.00004 1.98128 A42 1.85503 0.00000 0.00000 0.00006 0.00006 1.85509 A43 1.92024 0.00000 0.00000 0.00012 0.00012 1.92036 A44 1.90520 0.00000 0.00000 -0.00013 -0.00013 1.90507 A45 1.98124 0.00000 0.00000 0.00002 0.00002 1.98127 A46 1.92413 0.00000 0.00000 0.00005 0.00005 1.92418 A47 1.87303 0.00000 0.00000 -0.00001 -0.00001 1.87302 A48 1.92027 0.00000 0.00000 0.00004 0.00004 1.92031 A49 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90513 A50 1.85504 0.00000 0.00000 -0.00006 -0.00006 1.85498 A51 1.90317 0.00004 0.00000 0.00023 0.00023 1.90340 A52 2.35365 -0.00002 0.00000 -0.00014 -0.00014 2.35351 A53 2.02637 -0.00002 0.00000 -0.00009 -0.00009 2.02627 A54 1.90323 0.00001 0.00000 0.00011 0.00011 1.90334 A55 2.35354 0.00001 0.00000 0.00004 0.00004 2.35358 A56 2.02641 -0.00002 0.00000 -0.00015 -0.00015 2.02626 A57 1.88363 -0.00004 0.00000 -0.00023 -0.00023 1.88341 D1 -1.19635 0.00000 0.00000 -0.00007 -0.00007 -1.19643 D2 -2.94905 0.00000 0.00000 -0.00003 -0.00003 -2.94909 D3 0.59976 0.00000 0.00000 -0.00014 -0.00014 0.59961 D4 -1.63277 0.00000 0.00000 0.00014 0.00014 -1.63263 D5 1.77611 0.00000 0.00000 -0.00012 -0.00012 1.77599 D6 0.02341 0.00000 0.00000 -0.00008 -0.00008 0.02333 D7 -2.71097 0.00000 0.00000 -0.00019 -0.00019 -2.71115 D8 1.33969 0.00000 0.00000 0.00009 0.00009 1.33978 D9 0.00005 0.00000 0.00000 -0.00019 -0.00019 -0.00014 D10 2.97308 0.00000 0.00000 -0.00007 -0.00007 2.97302 D11 -2.97307 0.00000 0.00000 -0.00015 -0.00015 -2.97322 D12 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D13 1.03574 0.00001 0.00000 0.00097 0.00097 1.03671 D14 2.97881 0.00000 0.00000 0.00069 0.00069 2.97951 D15 -1.07202 0.00000 0.00000 0.00092 0.00092 -1.07109 D16 0.87106 -0.00001 0.00000 0.00065 0.00065 0.87171 D17 -0.57406 0.00000 0.00000 0.00079 0.00079 -0.57327 D18 -2.73742 0.00000 0.00000 0.00068 0.00068 -2.73674 D19 1.53260 0.00000 0.00000 0.00074 0.00074 1.53334 D20 1.15172 0.00000 0.00000 0.00052 0.00052 1.15224 D21 -1.01165 0.00000 0.00000 0.00042 0.00042 -1.01123 D22 -3.02481 0.00000 0.00000 0.00047 0.00047 -3.02434 D23 2.95656 0.00000 0.00000 0.00069 0.00069 2.95725 D24 0.79319 0.00000 0.00000 0.00059 0.00059 0.79378 D25 -1.21997 0.00000 0.00000 0.00065 0.00065 -1.21933 D26 1.24194 0.00000 0.00000 0.00005 0.00005 1.24199 D27 -0.92143 0.00000 0.00000 -0.00006 -0.00006 -0.92149 D28 -2.93459 0.00000 0.00000 0.00000 0.00000 -2.93459 D29 1.19642 0.00000 0.00000 0.00000 0.00000 1.19643 D30 -1.77595 0.00000 0.00000 -0.00013 -0.00013 -1.77607 D31 2.94903 0.00000 0.00000 0.00005 0.00005 2.94909 D32 -0.02334 0.00000 0.00000 -0.00008 -0.00008 -0.02341 D33 -0.59974 0.00000 0.00000 -0.00006 -0.00006 -0.59980 D34 2.71107 0.00000 0.00000 -0.00019 -0.00019 2.71089 D35 1.63267 0.00000 0.00000 0.00020 0.00020 1.63288 D36 -1.33970 0.00000 0.00000 0.00007 0.00007 -1.33963 D37 -1.03653 0.00000 0.00000 0.00092 0.00092 -1.03561 D38 -2.97941 0.00000 0.00000 0.00075 0.00075 -2.97866 D39 1.07125 0.00000 0.00000 0.00081 0.00081 1.07206 D40 -0.87163 0.00000 0.00000 0.00064 0.00064 -0.87100 D41 2.73714 0.00000 0.00000 0.00086 0.00086 2.73800 D42 -1.53289 0.00000 0.00000 0.00088 0.00088 -1.53201 D43 0.57377 0.00000 0.00000 0.00072 0.00072 0.57449 D44 1.01148 0.00000 0.00000 0.00075 0.00075 1.01223 D45 3.02464 0.00000 0.00000 0.00077 0.00077 3.02540 D46 -1.15189 0.00000 0.00000 0.00061 0.00061 -1.15128 D47 -0.79351 0.00001 0.00000 0.00086 0.00086 -0.79265 D48 1.21965 0.00001 0.00000 0.00088 0.00088 1.22053 D49 -2.95688 0.00000 0.00000 0.00072 0.00072 -2.95616 D50 0.92164 0.00000 0.00000 0.00037 0.00037 0.92201 D51 2.93480 0.00000 0.00000 0.00038 0.00038 2.93518 D52 -1.24173 0.00000 0.00000 0.00022 0.00022 -1.24150 D53 0.00047 0.00000 0.00000 -0.00112 -0.00112 -0.00065 D54 0.00676 0.00000 0.00000 -0.00147 -0.00147 0.00529 D55 1.85335 0.00000 0.00000 -0.00075 -0.00075 1.85260 D56 -1.79183 0.00000 0.00000 -0.00091 -0.00091 -1.79274 D57 -0.00548 -0.00001 0.00000 -0.00162 -0.00162 -0.00710 D58 0.00081 0.00000 0.00000 -0.00198 -0.00198 -0.00117 D59 1.84741 0.00000 0.00000 -0.00126 -0.00126 1.84615 D60 -1.79777 0.00000 0.00000 -0.00142 -0.00142 -1.79920 D61 -1.85272 0.00000 0.00000 -0.00078 -0.00078 -1.85350 D62 -1.84643 0.00000 0.00000 -0.00113 -0.00113 -1.84756 D63 0.00017 0.00000 0.00000 -0.00041 -0.00041 -0.00025 D64 2.63817 0.00000 0.00000 -0.00058 -0.00058 2.63759 D65 1.79246 0.00000 0.00000 -0.00083 -0.00083 1.79163 D66 1.79875 0.00000 0.00000 -0.00119 -0.00119 1.79756 D67 -2.63784 0.00000 0.00000 -0.00047 -0.00047 -2.63831 D68 0.00017 0.00000 0.00000 -0.00063 -0.00063 -0.00047 D69 -1.93951 0.00000 0.00000 0.00074 0.00074 -1.93877 D70 1.20488 0.00000 0.00000 0.00093 0.00093 1.20580 D71 0.00977 0.00000 0.00000 0.00040 0.00040 0.01017 D72 -3.12903 0.00000 0.00000 0.00059 0.00059 -3.12844 D73 -2.34663 0.00000 0.00000 0.00089 0.00089 -2.34574 D74 0.79775 0.00000 0.00000 0.00107 0.00107 0.79883 D75 2.68148 0.00000 0.00000 0.00041 0.00041 2.68190 D76 -0.45732 0.00000 0.00000 0.00060 0.00060 -0.45672 D77 1.93900 0.00000 0.00000 0.00063 0.00063 1.93963 D78 -1.20544 0.00000 0.00000 0.00054 0.00054 -1.20490 D79 -0.01005 0.00000 0.00000 0.00030 0.00030 -0.00976 D80 3.12870 0.00000 0.00000 0.00020 0.00020 3.12890 D81 2.34603 0.00000 0.00000 0.00074 0.00074 2.34677 D82 -0.79840 0.00000 0.00000 0.00065 0.00065 -0.79775 D83 -2.68174 0.00000 0.00000 0.00048 0.00048 -2.68126 D84 0.45701 0.00000 0.00000 0.00039 0.00039 0.45740 D85 0.00019 0.00000 0.00000 -0.00100 -0.00100 -0.00081 D86 2.16566 0.00000 0.00000 -0.00089 -0.00089 2.16477 D87 -2.08825 0.00000 0.00000 -0.00097 -0.00097 -2.08922 D88 -2.16532 0.00000 0.00000 -0.00104 -0.00104 -2.16636 D89 0.00015 0.00000 0.00000 -0.00093 -0.00093 -0.00078 D90 2.02942 0.00000 0.00000 -0.00101 -0.00101 2.02842 D91 2.08860 0.00000 0.00000 -0.00111 -0.00111 2.08749 D92 -2.02912 0.00000 0.00000 -0.00100 -0.00100 -2.03011 D93 0.00016 0.00000 0.00000 -0.00108 -0.00108 -0.00092 D94 0.01616 0.00000 0.00000 -0.00004 -0.00004 0.01612 D95 -3.12319 0.00000 0.00000 0.00003 0.00003 -3.12316 D96 -0.01606 0.00000 0.00000 -0.00022 -0.00022 -0.01627 D97 3.12333 0.00000 0.00000 -0.00036 -0.00036 3.12297 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003358 0.001800 NO RMS Displacement 0.000655 0.001200 YES Predicted change in Energy=-5.925224D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816204 -0.681481 1.289185 2 6 0 1.158797 -1.330484 0.103559 3 6 0 1.191097 1.380202 0.131684 4 6 0 0.832750 0.715115 1.303688 5 6 0 -0.635179 -0.648048 -0.909821 6 6 0 -0.617853 0.761906 -0.895698 7 1 0 1.045180 2.468839 0.039449 8 1 0 0.987036 -2.413229 -0.010933 9 6 0 2.213249 0.782822 -0.772623 10 1 0 2.088940 1.180498 -1.816562 11 1 0 3.222000 1.136267 -0.418005 12 6 0 2.194694 -0.739045 -0.788869 13 1 0 2.060178 -1.111131 -1.840952 14 1 0 3.194735 -1.124521 -0.443066 15 1 0 0.390776 -1.241542 2.134301 16 1 0 0.420470 1.267495 2.160292 17 6 0 -0.283496 1.206424 -2.275933 18 6 0 -0.311815 -1.072847 -2.298982 19 8 0 -0.093108 0.072375 -3.091270 20 1 0 -1.204205 1.404401 -0.234534 21 1 0 -1.236941 -1.289141 -0.261299 22 8 0 -0.149056 2.289396 -2.822586 23 8 0 -0.204380 -2.147534 -2.867516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393928 2.711024 0.000000 4 C 1.396769 2.393969 1.394398 0.000000 5 C 2.635006 2.170485 2.921269 2.985406 0.000000 6 C 2.985565 2.921146 2.170278 2.635097 1.410131 7 H 3.396879 3.801562 1.102239 2.172320 3.666021 8 H 2.172198 1.102247 3.801592 3.396847 2.560361 9 C 2.889113 2.519052 1.489774 2.494279 3.190573 10 H 3.838293 3.295005 2.154453 3.395667 3.403908 11 H 3.465048 3.257866 2.118071 2.974913 4.278258 12 C 2.494365 1.489734 2.519093 2.889336 2.833918 13 H 3.395561 2.154467 3.294440 3.838035 2.889014 14 H 2.975632 2.118079 3.258609 3.466176 3.887561 15 H 1.099490 2.172943 3.394780 2.171121 3.266726 16 H 2.171161 3.394816 2.172974 1.099486 3.769521 17 C 4.181339 3.765380 2.828647 3.781676 2.330024 18 C 3.781605 2.828653 3.766209 4.181634 1.488216 19 O 4.536908 3.707048 3.707698 4.537177 2.360417 20 H 3.279433 3.630107 2.423257 2.643941 2.234357 21 H 2.643607 2.423714 3.629765 3.278696 1.092564 22 O 5.163768 4.834908 3.369029 4.524206 3.538865 23 O 4.524276 3.369437 4.836060 5.164236 2.503321 6 7 8 9 10 6 C 0.000000 7 H 2.560039 0.000000 8 H 3.666055 4.882675 0.000000 9 C 2.833853 2.206014 3.506924 0.000000 10 H 2.889626 2.488782 4.170056 1.124014 0.000000 11 H 3.887519 2.592982 4.214225 1.126169 1.800484 12 C 3.189778 3.506852 2.206018 1.522067 2.179904 13 H 3.402003 4.169210 2.489190 2.179866 2.291939 14 H 4.277769 4.214931 2.592574 2.170226 2.902135 15 H 3.769885 4.310868 2.516029 3.983675 4.935520 16 H 3.266927 2.516240 4.310794 3.471448 4.313552 17 C 1.488099 2.952976 4.454926 2.945015 2.416640 18 C 2.330061 4.455697 2.952762 3.485573 3.327749 19 O 2.360369 4.103673 4.102854 3.346660 2.759375 20 H 1.092587 2.503563 4.407475 3.514952 3.660294 21 H 2.234396 4.406920 2.504463 4.056882 4.424867 22 O 2.503177 3.106387 5.595604 3.471685 2.692650 23 O 3.538907 5.596673 3.106467 4.338259 4.176077 11 12 13 14 15 11 H 0.000000 12 C 2.170183 0.000000 13 H 2.902655 1.124021 0.000000 14 H 2.261091 1.126168 1.800413 0.000000 15 H 4.492668 3.471533 4.313531 3.810341 0.000000 16 H 3.809646 3.983920 4.935227 4.493969 2.509348 17 C 3.968037 3.483910 3.324616 4.570645 5.088943 18 C 4.572319 2.945242 2.416114 3.967743 4.491780 19 O 4.389550 3.345667 2.756922 4.388103 5.409908 20 H 4.438112 4.056373 4.423198 5.078346 3.893117 21 H 5.078318 3.515260 3.660326 4.438456 2.896658 22 O 4.298341 4.335969 4.172278 5.338341 6.109802 23 O 5.340743 3.472776 2.693731 4.298662 5.117930 16 17 18 19 20 16 H 0.000000 17 C 4.492148 0.000000 18 C 5.089063 2.279563 0.000000 19 O 5.410265 1.409641 1.409640 0.000000 20 H 2.897154 2.248157 3.345902 3.342120 0.000000 21 H 3.891979 3.345990 2.248286 3.342276 2.693874 22 O 5.118370 1.220546 3.406660 2.233944 2.931649 23 O 6.109968 3.406649 1.220543 2.233930 4.533044 21 22 23 21 H 0.000000 22 O 4.533168 0.000000 23 O 2.931789 4.437502 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306177 0.699918 -0.663038 2 6 0 1.369802 1.355964 0.135142 3 6 0 1.371417 -1.355059 0.133320 4 6 0 2.306980 -0.696851 -0.664069 5 6 0 -0.292393 0.705341 -1.099687 6 6 0 -0.291804 -0.704790 -1.099950 7 1 0 1.213080 -2.440890 0.029246 8 1 0 1.210435 2.441783 0.032445 9 6 0 0.966671 -0.761669 1.438500 10 1 0 -0.043554 -1.147791 1.744705 11 1 0 1.694457 -1.130855 2.214570 12 6 0 0.965178 0.760397 1.439323 13 1 0 -0.046069 1.144147 1.745164 14 1 0 1.691512 1.130233 2.216442 15 1 0 2.914277 1.257062 -1.390143 16 1 0 2.915651 -1.252285 -1.391999 17 6 0 -1.424436 -1.140171 -0.238538 18 6 0 -1.425713 1.139392 -0.238309 19 8 0 -2.077236 -0.000806 0.274089 20 1 0 0.066468 -1.346322 -1.908544 21 1 0 0.065685 1.347552 -1.907797 22 8 0 -1.884646 -2.219439 0.097794 23 8 0 -1.887270 2.218062 0.098084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200884 0.8808584 0.6754219 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 470.5604639766 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=899367. SCF Done: E(RAM1) = -0.504198121449E-01 A.U. after 11 cycles Convg = 0.9421D-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 6 -0.000005558 0.000019058 0.000010355 2 6 -0.000023217 -0.000003410 0.000008736 3 6 0.000008220 -0.000024181 0.000001399 4 6 0.000002413 -0.000004449 -0.000012412 5 6 0.000027912 0.000006584 -0.000031920 6 6 -0.000018027 -0.000029259 0.000064018 7 1 -0.000004718 0.000003966 0.000011036 8 1 -0.000006064 -0.000001462 -0.000003266 9 6 -0.000000748 0.000010076 -0.000000066 10 1 -0.000000358 -0.000004929 -0.000002539 11 1 0.000000110 0.000006720 -0.000004429 12 6 0.000013272 -0.000001127 -0.000013318 13 1 -0.000002582 -0.000001077 -0.000000651 14 1 0.000001171 0.000000514 0.000002293 15 1 0.000001687 -0.000001328 -0.000000354 16 1 -0.000000223 -0.000002181 -0.000000963 17 6 0.000014761 0.000056698 -0.000077138 18 6 0.000001925 -0.000029402 -0.000003870 19 8 -0.000010245 -0.000000037 0.000039396 20 1 -0.000000193 0.000001303 -0.000000622 21 1 -0.000000778 -0.000005437 -0.000001036 22 8 0.000000382 -0.000004847 -0.000000116 23 8 0.000000857 0.000008205 0.000015468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077138 RMS 0.000017920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060375 RMS 0.000007211 Search for a saddle point. Step number 66 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 58 61 62 63 64 65 66 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04985 0.00020 0.00273 0.00597 0.00639 Eigenvalues --- 0.00832 0.00934 0.00983 0.01096 0.01229 Eigenvalues --- 0.01447 0.01584 0.01825 0.02180 0.02306 Eigenvalues --- 0.02509 0.02570 0.02984 0.03255 0.03307 Eigenvalues --- 0.03516 0.03795 0.05121 0.05276 0.05732 Eigenvalues --- 0.06047 0.06348 0.06428 0.06711 0.07570 Eigenvalues --- 0.07661 0.08832 0.09939 0.10125 0.10327 Eigenvalues --- 0.11098 0.12246 0.13362 0.15572 0.20734 Eigenvalues --- 0.25420 0.25860 0.26386 0.28561 0.29706 Eigenvalues --- 0.32017 0.32265 0.32314 0.32448 0.33247 Eigenvalues --- 0.34061 0.34992 0.36429 0.36597 0.36909 Eigenvalues --- 0.37938 0.40814 0.45999 0.48841 0.55933 Eigenvalues --- 0.71241 0.95931 1.17034 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 -0.43514 -0.42531 -0.24094 -0.23943 -0.19451 R12 D64 D67 D83 D75 1 -0.17220 -0.16369 0.15255 0.14248 -0.13436 RFO step: Lambda0=7.446947121D-10 Lambda=-9.84345854D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125497 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00001 0.00000 0.00003 0.00003 2.63502 R2 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63951 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10162 -0.00001 0.00000 -0.00054 -0.00054 4.10108 R5 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81519 0.00002 0.00000 0.00000 0.00000 2.81519 R7 4.58016 0.00000 0.00000 -0.00089 -0.00089 4.57927 R8 2.63503 -0.00001 0.00000 -0.00004 -0.00004 2.63499 R9 4.10123 0.00000 0.00000 0.00064 0.00064 4.10187 R10 2.08293 0.00000 0.00000 -0.00001 -0.00001 2.08292 R11 2.81527 0.00000 0.00000 0.00001 0.00001 2.81527 R12 4.57929 0.00000 0.00000 0.00093 0.00093 4.58022 R13 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R14 2.66476 0.00000 0.00000 -0.00001 -0.00001 2.66475 R15 4.83838 -0.00001 0.00000 -0.00071 -0.00071 4.83767 R16 2.81232 -0.00002 0.00000 0.00007 0.00007 2.81240 R17 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R18 4.83777 0.00000 0.00000 0.00073 0.00073 4.83851 R19 2.81210 0.00006 0.00000 -0.00007 -0.00007 2.81204 R20 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R21 2.12408 0.00000 0.00000 0.00002 0.00002 2.12410 R22 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R23 2.87629 0.00001 0.00000 0.00000 0.00000 2.87629 R24 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R25 2.12815 0.00000 0.00000 0.00001 0.00001 2.12816 R26 2.66383 0.00000 0.00000 0.00001 0.00001 2.66385 R27 2.30650 0.00000 0.00000 -0.00002 -0.00002 2.30648 R28 2.66383 0.00000 0.00000 0.00001 0.00001 2.66384 R29 2.30649 -0.00001 0.00000 0.00000 0.00000 2.30650 A1 2.06156 0.00000 0.00000 -0.00003 -0.00003 2.06153 A2 2.10778 0.00000 0.00000 0.00003 0.00003 2.10782 A3 2.10125 0.00000 0.00000 0.00000 0.00001 2.10125 A4 1.61839 0.00000 0.00000 0.00035 0.00035 1.61874 A5 2.10278 0.00000 0.00000 0.00001 0.00001 2.10279 A6 2.08913 0.00000 0.00000 -0.00022 -0.00022 2.08890 A7 1.44769 0.00000 0.00000 0.00094 0.00094 1.44863 A8 1.74185 0.00000 0.00000 0.00011 0.00011 1.74196 A9 2.02208 0.00000 0.00000 0.00007 0.00007 2.02215 A10 1.41728 0.00000 0.00000 -0.00072 -0.00072 1.41656 A11 2.20232 0.00000 0.00000 0.00009 0.00009 2.20241 A12 1.61861 0.00000 0.00000 -0.00040 -0.00040 1.61821 A13 2.10296 -0.00001 0.00000 0.00004 0.00004 2.10300 A14 2.08893 0.00000 0.00000 0.00020 0.00020 2.08913 A15 1.44825 0.00000 0.00000 -0.00097 -0.00097 1.44728 A16 1.74192 0.00000 0.00000 -0.00014 -0.00014 1.74178 A17 2.02203 0.00001 0.00000 -0.00006 -0.00006 2.02197 A18 1.41682 0.00000 0.00000 0.00069 0.00069 1.41751 A19 2.20243 0.00000 0.00000 -0.00012 -0.00012 2.20232 A20 2.06148 0.00001 0.00000 0.00006 0.00006 2.06154 A21 2.10132 0.00000 0.00000 -0.00002 -0.00002 2.10130 A22 2.10781 0.00000 0.00000 -0.00005 -0.00005 2.10776 A23 1.87501 0.00000 0.00000 0.00026 0.00026 1.87527 A24 1.73805 -0.00001 0.00000 0.00059 0.00059 1.73864 A25 2.31589 0.00000 0.00000 0.00035 0.00035 2.31624 A26 1.86720 0.00001 0.00000 -0.00010 -0.00010 1.86710 A27 2.19880 0.00000 0.00000 -0.00006 -0.00006 2.19874 A28 1.56405 -0.00001 0.00000 0.00105 0.00105 1.56510 A29 1.30367 0.00000 0.00000 -0.00079 -0.00078 1.30288 A30 2.10163 -0.00001 0.00000 -0.00013 -0.00013 2.10151 A31 1.87532 0.00000 0.00000 -0.00025 -0.00025 1.87507 A32 1.73827 0.00000 0.00000 -0.00056 -0.00056 1.73771 A33 2.31627 0.00000 0.00000 -0.00034 -0.00034 2.31593 A34 1.86727 0.00000 0.00000 0.00009 0.00009 1.86736 A35 2.19869 0.00000 0.00000 0.00009 0.00009 2.19878 A36 1.56447 0.00000 0.00000 -0.00103 -0.00103 1.56344 A37 1.30310 0.00000 0.00000 0.00076 0.00076 1.30386 A38 2.10156 0.00000 0.00000 0.00010 0.00010 2.10166 A39 1.92412 0.00000 0.00000 -0.00008 -0.00008 1.92404 A40 1.87296 0.00000 0.00000 0.00011 0.00011 1.87307 A41 1.98128 0.00000 0.00000 0.00006 0.00006 1.98133 A42 1.85509 0.00000 0.00000 -0.00007 -0.00007 1.85502 A43 1.92036 0.00000 0.00000 -0.00006 -0.00006 1.92031 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-0.00003 1.77597 D6 0.02333 0.00000 0.00000 -0.00009 -0.00009 0.02324 D7 -2.71115 0.00000 0.00000 0.00027 0.00027 -2.71088 D8 1.33978 0.00000 0.00000 -0.00035 -0.00035 1.33943 D9 -0.00014 0.00000 0.00000 0.00038 0.00038 0.00024 D10 2.97302 0.00000 0.00000 0.00035 0.00035 2.97336 D11 -2.97322 0.00000 0.00000 0.00032 0.00032 -2.97289 D12 -0.00006 0.00000 0.00000 0.00029 0.00029 0.00023 D13 1.03671 -0.00001 0.00000 -0.00165 -0.00165 1.03506 D14 2.97951 0.00000 0.00000 -0.00145 -0.00145 2.97806 D15 -1.07109 -0.00001 0.00000 -0.00152 -0.00152 -1.07261 D16 0.87171 0.00001 0.00000 -0.00132 -0.00132 0.87039 D17 -0.57327 0.00000 0.00000 -0.00154 -0.00154 -0.57481 D18 -2.73674 0.00000 0.00000 -0.00156 -0.00156 -2.73831 D19 1.53334 0.00000 0.00000 -0.00162 -0.00162 1.53172 D20 1.15224 0.00000 0.00000 -0.00111 -0.00111 1.15113 D21 -1.01123 0.00000 0.00000 -0.00114 -0.00114 -1.01237 D22 -3.02434 0.00000 0.00000 -0.00119 -0.00119 -3.02553 D23 2.95725 0.00000 0.00000 -0.00118 -0.00118 2.95607 D24 0.79378 0.00000 0.00000 -0.00121 -0.00121 0.79257 D25 -1.21933 0.00000 0.00000 -0.00126 -0.00126 -1.22058 D26 1.24199 0.00000 0.00000 -0.00030 -0.00030 1.24169 D27 -0.92149 0.00000 0.00000 -0.00033 -0.00033 -0.92181 D28 -2.93459 0.00000 0.00000 -0.00038 -0.00038 -2.93497 D29 1.19643 0.00000 0.00000 -0.00008 -0.00008 1.19635 D30 -1.77607 0.00000 0.00000 -0.00004 -0.00004 -1.77611 D31 2.94909 0.00000 0.00000 -0.00020 -0.00020 2.94888 D32 -0.02341 0.00000 0.00000 -0.00017 -0.00017 -0.02358 D33 -0.59980 0.00000 0.00000 0.00029 0.00029 -0.59951 D34 2.71089 0.00000 0.00000 0.00033 0.00033 2.71121 D35 1.63288 0.00000 0.00000 -0.00040 -0.00040 1.63248 D36 -1.33963 0.00000 0.00000 -0.00036 -0.00036 -1.33999 D37 -1.03561 0.00000 0.00000 -0.00163 -0.00163 -1.03724 D38 -2.97866 0.00000 0.00000 -0.00143 -0.00143 -2.98009 D39 1.07206 0.00000 0.00000 -0.00155 -0.00155 1.07051 D40 -0.87100 0.00000 0.00000 -0.00134 -0.00134 -0.87234 D41 2.73800 0.00000 0.00000 -0.00170 -0.00170 2.73629 D42 -1.53201 0.00000 0.00000 -0.00177 -0.00177 -1.53378 D43 0.57449 0.00000 0.00000 -0.00161 -0.00161 0.57288 D44 1.01223 0.00000 0.00000 -0.00120 -0.00120 1.01103 D45 3.02540 0.00000 0.00000 -0.00126 -0.00126 3.02414 D46 -1.15128 0.00000 0.00000 -0.00110 -0.00110 -1.15238 D47 -0.79265 0.00000 0.00000 -0.00121 -0.00121 -0.79386 D48 1.22053 0.00000 0.00000 -0.00127 -0.00127 1.21925 D49 -2.95616 0.00000 0.00000 -0.00111 -0.00111 -2.95727 D50 0.92201 0.00000 0.00000 -0.00038 -0.00038 0.92163 D51 2.93518 0.00000 0.00000 -0.00044 -0.00044 2.93474 D52 -1.24150 0.00000 0.00000 -0.00028 -0.00028 -1.24179 D53 -0.00065 0.00000 0.00000 0.00191 0.00191 0.00126 D54 0.00529 0.00000 0.00000 0.00285 0.00285 0.00813 D55 1.85260 0.00000 0.00000 0.00122 0.00122 1.85382 D56 -1.79274 0.00000 0.00000 0.00181 0.00181 -1.79094 D57 -0.00710 0.00001 0.00000 0.00283 0.00283 -0.00427 D58 -0.00117 0.00000 0.00000 0.00377 0.00377 0.00260 D59 1.84615 0.00000 0.00000 0.00214 0.00214 1.84829 D60 -1.79920 0.00000 0.00000 0.00273 0.00273 -1.79647 D61 -1.85350 0.00000 0.00000 0.00118 0.00118 -1.85231 D62 -1.84756 0.00000 0.00000 0.00212 0.00212 -1.84544 D63 -0.00025 0.00000 0.00000 0.00049 0.00049 0.00024 D64 2.63759 0.00000 0.00000 0.00108 0.00108 2.63867 D65 1.79163 0.00000 0.00000 0.00180 0.00180 1.79342 D66 1.79756 0.00000 0.00000 0.00273 0.00273 1.80030 D67 -2.63831 0.00000 0.00000 0.00110 0.00110 -2.63720 D68 -0.00047 0.00000 0.00000 0.00169 0.00169 0.00123 D69 -1.93877 0.00000 0.00000 -0.00096 -0.00096 -1.93973 D70 1.20580 0.00000 0.00000 -0.00101 -0.00101 1.20479 D71 0.01017 0.00000 0.00000 -0.00047 -0.00047 0.00970 D72 -3.12844 0.00000 0.00000 -0.00053 -0.00053 -3.12897 D73 -2.34574 0.00000 0.00000 -0.00127 -0.00127 -2.34701 D74 0.79883 0.00000 0.00000 -0.00132 -0.00132 0.79751 D75 2.68190 0.00000 0.00000 -0.00102 -0.00102 2.68088 D76 -0.45672 0.00000 0.00000 -0.00107 -0.00107 -0.45779 D77 1.93963 0.00000 0.00000 -0.00082 -0.00082 1.93881 D78 -1.20490 0.00000 0.00000 -0.00083 -0.00083 -1.20572 D79 -0.00976 0.00000 0.00000 -0.00035 -0.00035 -0.01011 D80 3.12890 0.00000 0.00000 -0.00036 -0.00036 3.12854 D81 2.34677 0.00000 0.00000 -0.00113 -0.00113 2.34564 D82 -0.79775 0.00000 0.00000 -0.00114 -0.00114 -0.79890 D83 -2.68126 0.00000 0.00000 -0.00090 -0.00090 -2.68216 D84 0.45740 0.00000 0.00000 -0.00091 -0.00091 0.45649 D85 -0.00081 0.00000 0.00000 0.00209 0.00209 0.00128 D86 2.16477 0.00000 0.00000 0.00214 0.00214 2.16691 D87 -2.08922 0.00000 0.00000 0.00221 0.00221 -2.08701 D88 -2.16636 0.00000 0.00000 0.00220 0.00220 -2.16416 D89 -0.00078 0.00000 0.00000 0.00225 0.00225 0.00147 D90 2.02842 0.00000 0.00000 0.00232 0.00232 2.03074 D91 2.08749 0.00000 0.00000 0.00229 0.00229 2.08979 D92 -2.03011 0.00000 0.00000 0.00235 0.00235 -2.02777 D93 -0.00092 0.00000 0.00000 0.00242 0.00242 0.00150 D94 0.01612 0.00000 0.00000 0.00005 0.00005 0.01617 D95 -3.12316 0.00000 0.00000 0.00006 0.00006 -3.12310 D96 -0.01627 0.00000 0.00000 0.00025 0.00025 -0.01602 D97 3.12297 0.00000 0.00000 0.00029 0.00029 3.12326 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004852 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-4.883154D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815849 -0.681086 1.289447 2 6 0 1.158368 -1.330679 0.104103 3 6 0 1.191558 1.380042 0.131169 4 6 0 0.833099 0.715504 1.303427 5 6 0 -0.634693 -0.648305 -0.910324 6 6 0 -0.618339 0.761643 -0.895200 7 1 0 1.045992 2.468683 0.038506 8 1 0 0.986224 -2.413405 -0.010011 9 6 0 2.212962 0.781932 -0.773503 10 1 0 2.087281 1.178293 -1.817791 11 1 0 3.222003 1.136216 -0.420572 12 6 0 2.194981 -0.739957 -0.787966 13 1 0 2.061746 -1.113344 -1.839744 14 1 0 3.194768 -1.124653 -0.440548 15 1 0 0.390016 -1.240619 2.134706 16 1 0 0.421209 1.268392 2.159898 17 6 0 -0.284637 1.207492 -2.275127 18 6 0 -0.310672 -1.071763 -2.299783 19 8 0 -0.093181 0.074222 -3.091308 20 1 0 -1.204543 1.403328 -0.233134 21 1 0 -1.236606 -1.290217 -0.262735 22 8 0 -0.151403 2.290984 -2.821022 23 8 0 -0.201907 -2.145965 -2.868983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394393 0.000000 3 C 2.393953 2.711060 0.000000 4 C 1.396766 2.393960 1.394379 0.000000 5 C 2.635173 2.170199 2.921316 2.985813 0.000000 6 C 2.985137 2.921148 2.170617 2.634912 1.410123 7 H 3.396890 3.801590 1.102232 2.172323 3.666141 8 H 2.172222 1.102248 3.801623 3.396857 2.559984 9 C 2.889310 2.519025 1.489777 2.494409 3.189583 10 H 3.837806 3.294161 2.154406 3.395460 3.401338 11 H 3.466458 3.258749 2.118155 2.975909 4.277672 12 C 2.494216 1.489734 2.519140 2.889120 2.833801 13 H 3.395724 2.154499 3.295254 3.838461 2.889786 14 H 2.974708 2.118021 3.257792 3.464838 3.887463 15 H 1.099488 2.172976 3.394774 2.171120 3.266966 16 H 2.171150 3.394830 2.172934 1.099491 3.770267 17 C 4.181385 3.766339 2.828283 3.781195 2.330066 18 C 3.782096 2.829096 3.765311 4.181586 1.488255 19 O 4.537382 3.708203 3.706761 4.536842 2.360502 20 H 3.277960 3.629308 2.423748 2.643124 2.234393 21 H 2.644406 2.423243 3.630623 3.280162 1.092576 22 O 5.163790 4.836145 3.368796 4.523545 3.538892 23 O 4.524847 3.369611 4.834810 5.164131 2.503325 6 7 8 9 10 6 C 0.000000 7 H 2.560427 0.000000 8 H 3.665940 4.882695 0.000000 9 C 2.833988 2.205971 3.506849 0.000000 10 H 2.888798 2.489021 4.169016 1.124026 0.000000 11 H 3.887648 2.592537 4.215102 1.126162 1.800440 12 C 3.190780 3.506937 2.206068 1.522065 2.179868 13 H 3.404497 4.170191 2.488941 2.179864 2.291885 14 H 4.278388 4.214118 2.593050 2.170223 2.902910 15 H 3.769106 4.310833 2.516089 3.983909 4.934985 16 H 3.266661 2.516218 4.310844 3.471580 4.313458 17 C 1.488065 2.951961 4.456090 2.945162 2.415782 18 C 2.329998 4.454535 2.953812 3.483453 3.323439 19 O 2.360345 4.102059 4.104607 3.345350 2.755945 20 H 1.092578 2.504730 4.406438 3.515320 3.660311 21 H 2.234367 4.407984 2.503277 4.056379 4.422665 22 O 2.503139 3.105194 5.597076 3.472721 2.693744 23 O 3.538845 5.595151 3.107556 4.335345 4.170861 11 12 13 14 15 11 H 0.000000 12 C 2.170203 0.000000 13 H 2.901856 1.124013 0.000000 14 H 2.261122 1.126172 1.800449 0.000000 15 H 4.494324 3.471394 4.313598 3.809464 0.000000 16 H 3.810610 3.983672 4.935703 4.492395 2.509331 17 C 3.967491 3.486074 3.328866 4.572837 5.088716 18 C 4.570164 2.945163 2.416968 3.968333 4.492680 19 O 4.387609 3.347232 2.760514 4.390267 5.410499 20 H 4.438557 4.056880 4.425322 5.078154 3.890982 21 H 5.078552 3.514889 3.660241 4.438029 2.897599 22 O 4.298316 4.338830 4.177366 5.341357 6.109385 23 O 5.337658 3.471681 2.692539 4.298579 5.119270 16 17 18 19 20 16 H 0.000000 17 C 4.491255 0.000000 18 C 5.089276 2.279536 0.000000 19 O 5.409787 1.409647 1.409643 0.000000 20 H 2.896183 2.248180 3.346060 3.342276 0.000000 21 H 3.894096 3.345821 2.248253 3.342146 2.693899 22 O 5.116946 1.220536 3.406629 2.233938 2.931587 23 O 6.110299 3.406638 1.220545 2.233939 4.533262 21 22 23 21 H 0.000000 22 O 4.532935 0.000000 23 O 2.931797 4.437496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307091 0.696214 -0.664482 2 6 0 1.371738 1.355107 0.132579 3 6 0 1.369520 -1.355949 0.135891 4 6 0 2.306041 -0.700550 -0.662653 5 6 0 -0.291822 0.704751 -1.100047 6 6 0 -0.292388 -0.705372 -1.099580 7 1 0 1.209642 -2.441742 0.033871 8 1 0 1.213852 2.440947 0.027821 9 6 0 0.964862 -0.759462 1.439689 10 1 0 -0.046675 -1.142609 1.745345 11 1 0 1.690775 -1.129223 2.217229 12 6 0 0.967042 0.762600 1.438130 13 1 0 -0.042929 1.149273 1.744477 14 1 0 1.695182 1.131891 2.213822 15 1 0 2.915808 1.251065 -1.392822 16 1 0 2.914074 -1.258264 -1.389380 17 6 0 -1.425536 -1.139494 -0.238272 18 6 0 -1.424648 1.140042 -0.238576 19 8 0 -2.077330 0.000599 0.274035 20 1 0 0.066013 -1.347691 -1.907479 21 1 0 0.066114 1.346207 -1.908836 22 8 0 -1.886830 -2.218246 0.098198 23 8 0 -1.884997 2.219250 0.097753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200889 0.8808538 0.6754194 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 470.5599790721 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=899367. SCF Done: E(RAM1) = -0.504197631187E-01 A.U. after 12 cycles Convg = 0.3008D-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 6 -0.000005840 0.000006536 0.000003724 2 6 -0.000014236 -0.000002675 0.000019349 3 6 0.000005544 -0.000042122 0.000000224 4 6 0.000006127 0.000009413 -0.000010112 5 6 0.000002941 0.000021068 -0.000046246 6 6 -0.000003095 -0.000023023 0.000066904 7 1 -0.000010216 0.000008080 0.000013024 8 1 0.000000582 0.000000566 -0.000002345 9 6 -0.000003545 0.000017137 -0.000001740 10 1 0.000009659 -0.000001151 -0.000001901 11 1 -0.000002253 0.000003322 0.000004141 12 6 0.000012154 0.000000289 -0.000018325 13 1 -0.000010865 0.000000045 -0.000000732 14 1 0.000002211 -0.000001238 -0.000003034 15 1 0.000002452 -0.000001158 -0.000001026 16 1 -0.000001753 -0.000002698 -0.000001682 17 6 0.000009942 0.000042122 -0.000072260 18 6 0.000008061 -0.000042710 -0.000008930 19 8 -0.000011611 -0.000017021 0.000059400 20 1 -0.000003119 -0.000000338 -0.000006089 21 1 0.000005647 -0.000005836 0.000005338 22 8 0.000005080 0.000018264 -0.000010019 23 8 -0.000003866 0.000013128 0.000012337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072260 RMS 0.000019299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059803 RMS 0.000008530 Search for a saddle point. Step number 67 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 58 61 62 63 64 65 66 67 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05010 0.00141 0.00272 0.00588 0.00644 Eigenvalues --- 0.00836 0.00931 0.00984 0.01107 0.01221 Eigenvalues --- 0.01435 0.01584 0.01802 0.02174 0.02300 Eigenvalues --- 0.02508 0.02562 0.02990 0.03255 0.03304 Eigenvalues --- 0.03513 0.03793 0.05122 0.05291 0.05727 Eigenvalues --- 0.06049 0.06352 0.06426 0.06712 0.07559 Eigenvalues --- 0.07670 0.08850 0.09938 0.10128 0.10312 Eigenvalues --- 0.11100 0.12278 0.13410 0.15580 0.20898 Eigenvalues --- 0.25448 0.25876 0.26430 0.28587 0.29709 Eigenvalues --- 0.32045 0.32266 0.32314 0.32452 0.33251 Eigenvalues --- 0.34087 0.35109 0.36434 0.36599 0.36915 Eigenvalues --- 0.37961 0.40855 0.46024 0.48907 0.55966 Eigenvalues --- 0.71238 0.96036 1.17036 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43409 0.42649 0.24059 0.23824 0.19449 R12 D64 D67 D83 D75 1 0.17208 0.16392 -0.15302 -0.14332 0.13485 RFO step: Lambda0=4.523506569D-11 Lambda=-1.93028872D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083480 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R2 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10108 -0.00001 0.00000 0.00035 0.00035 4.10144 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81519 0.00002 0.00000 0.00008 0.00008 2.81527 R7 4.57927 0.00000 0.00000 0.00034 0.00034 4.57961 R8 2.63499 -0.00001 0.00000 -0.00001 -0.00001 2.63498 R9 4.10187 0.00000 0.00000 -0.00040 -0.00040 4.10147 R10 2.08292 0.00001 0.00000 0.00005 0.00005 2.08296 R11 2.81527 0.00000 0.00000 -0.00004 -0.00004 2.81523 R12 4.58022 0.00000 0.00000 -0.00045 -0.00045 4.57977 R13 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R14 2.66475 0.00000 0.00000 -0.00003 -0.00003 2.66471 R15 4.83767 0.00000 0.00000 0.00036 0.00036 4.83803 R16 2.81240 -0.00002 0.00000 -0.00015 -0.00015 2.81224 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06468 R18 4.83851 0.00000 0.00000 -0.00041 -0.00041 4.83810 R19 2.81204 0.00006 0.00000 0.00031 0.00031 2.81234 R20 2.06467 0.00000 0.00000 -0.00001 -0.00001 2.06467 R21 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R22 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R23 2.87629 0.00001 0.00000 0.00004 0.00004 2.87632 R24 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R25 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12814 R26 2.66385 0.00000 0.00000 -0.00003 -0.00003 2.66382 R27 2.30648 0.00002 0.00000 0.00000 0.00000 2.30648 R28 2.66384 -0.00001 0.00000 -0.00003 -0.00003 2.66381 R29 2.30650 -0.00002 0.00000 -0.00002 -0.00002 2.30647 A1 2.06153 0.00000 0.00000 -0.00003 -0.00003 2.06150 A2 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A3 2.10125 0.00000 0.00000 0.00005 0.00005 2.10130 A4 1.61874 0.00000 0.00000 -0.00019 -0.00019 1.61855 A5 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A6 2.08890 0.00000 0.00000 0.00016 0.00016 2.08906 A7 1.44863 0.00000 0.00000 -0.00060 -0.00060 1.44802 A8 1.74196 0.00000 0.00000 -0.00013 -0.00013 1.74183 A9 2.02215 0.00000 0.00000 -0.00006 -0.00006 2.02209 A10 1.41656 0.00000 0.00000 0.00042 0.00042 1.41698 A11 2.20241 0.00000 0.00000 -0.00008 -0.00008 2.20233 A12 1.61821 0.00000 0.00000 0.00034 0.00034 1.61854 A13 2.10300 -0.00001 0.00000 -0.00024 -0.00024 2.10276 A14 2.08913 0.00001 0.00000 -0.00004 -0.00004 2.08909 A15 1.44728 0.00000 0.00000 0.00074 0.00074 1.44802 A16 1.74178 0.00000 0.00000 0.00006 0.00006 1.74184 A17 2.02197 0.00001 0.00000 0.00014 0.00014 2.02210 A18 1.41751 0.00000 0.00000 -0.00052 -0.00052 1.41699 A19 2.20232 0.00000 0.00000 0.00001 0.00001 2.20232 A20 2.06154 0.00000 0.00000 -0.00003 -0.00003 2.06152 A21 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A22 2.10776 0.00000 0.00000 0.00004 0.00004 2.10780 A23 1.87527 0.00000 0.00000 -0.00008 -0.00008 1.87519 A24 1.73864 -0.00001 0.00000 -0.00052 -0.00052 1.73812 A25 2.31624 0.00000 0.00000 -0.00012 -0.00012 2.31611 A26 1.86710 0.00002 0.00000 0.00021 0.00021 1.86731 A27 2.19874 -0.00001 0.00000 0.00002 0.00002 2.19876 A28 1.56510 -0.00001 0.00000 -0.00087 -0.00087 1.56423 A29 1.30288 0.00000 0.00000 0.00040 0.00040 1.30328 A30 2.10151 -0.00001 0.00000 0.00004 0.00004 2.10154 A31 1.87507 0.00000 0.00000 0.00005 0.00005 1.87512 A32 1.73771 0.00000 0.00000 0.00045 0.00045 1.73816 A33 2.31593 0.00000 0.00000 0.00011 0.00011 2.31604 A34 1.86736 0.00000 0.00000 -0.00012 -0.00012 1.86724 A35 2.19878 0.00000 0.00000 0.00001 0.00001 2.19880 A36 1.56344 0.00000 0.00000 0.00086 0.00086 1.56430 A37 1.30386 0.00000 0.00000 -0.00052 -0.00052 1.30334 A38 2.10166 0.00000 0.00000 -0.00011 -0.00011 2.10156 A39 1.92404 0.00000 0.00000 0.00014 0.00014 1.92418 A40 1.87307 0.00000 0.00000 -0.00007 -0.00007 1.87300 A41 1.98133 0.00000 0.00000 -0.00010 -0.00010 1.98124 A42 1.85502 0.00000 0.00000 0.00000 0.00000 1.85502 A43 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A44 1.90511 0.00000 0.00000 0.00004 0.00004 1.90515 A45 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A46 1.92423 0.00000 0.00000 -0.00009 -0.00009 1.92414 A47 1.87294 0.00000 0.00000 0.00006 0.00006 1.87300 A48 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A49 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A50 1.85504 0.00000 0.00000 0.00001 0.00001 1.85505 A51 1.90340 -0.00004 0.00000 -0.00014 -0.00014 1.90326 A52 2.35352 0.00002 0.00000 0.00008 0.00008 2.35359 A53 2.02627 0.00002 0.00000 0.00006 0.00006 2.02633 A54 1.90340 -0.00002 0.00000 -0.00014 -0.00014 1.90327 A55 2.35352 0.00000 0.00000 0.00008 0.00008 2.35359 A56 2.02626 0.00001 0.00000 0.00006 0.00006 2.02633 A57 1.88337 0.00004 0.00000 0.00019 0.00019 1.88356 D1 -1.19651 0.00000 0.00000 0.00012 0.00012 -1.19639 D2 -2.94923 0.00000 0.00000 0.00020 0.00020 -2.94903 D3 0.59983 0.00000 0.00000 -0.00012 -0.00012 0.59971 D4 -1.63305 0.00000 0.00000 0.00031 0.00031 -1.63274 D5 1.77597 0.00000 0.00000 0.00009 0.00009 1.77606 D6 0.02324 0.00000 0.00000 0.00018 0.00018 0.02342 D7 -2.71088 0.00000 0.00000 -0.00014 -0.00014 -2.71102 D8 1.33943 0.00000 0.00000 0.00029 0.00029 1.33971 D9 0.00024 0.00000 0.00000 -0.00025 -0.00025 -0.00001 D10 2.97336 0.00000 0.00000 -0.00027 -0.00027 2.97309 D11 -2.97289 0.00000 0.00000 -0.00022 -0.00022 -2.97311 D12 0.00023 0.00000 0.00000 -0.00024 -0.00024 -0.00001 D13 1.03506 0.00000 0.00000 0.00107 0.00107 1.03613 D14 2.97806 0.00001 0.00000 0.00106 0.00106 2.97912 D15 -1.07261 -0.00001 0.00000 0.00097 0.00097 -1.07164 D16 0.87039 0.00001 0.00000 0.00096 0.00096 0.87135 D17 -0.57481 0.00000 0.00000 0.00091 0.00091 -0.57390 D18 -2.73831 0.00000 0.00000 0.00097 0.00097 -2.73734 D19 1.53172 0.00000 0.00000 0.00097 0.00097 1.53269 D20 1.15113 0.00001 0.00000 0.00065 0.00065 1.15178 D21 -1.01237 0.00000 0.00000 0.00071 0.00071 -1.01166 D22 -3.02553 0.00000 0.00000 0.00071 0.00071 -3.02482 D23 2.95607 0.00000 0.00000 0.00058 0.00058 2.95665 D24 0.79257 0.00000 0.00000 0.00065 0.00065 0.79322 D25 -1.22058 0.00000 0.00000 0.00065 0.00065 -1.21994 D26 1.24169 0.00000 0.00000 0.00011 0.00011 1.24180 D27 -0.92181 0.00000 0.00000 0.00017 0.00017 -0.92164 D28 -2.93497 0.00000 0.00000 0.00017 0.00017 -2.93480 D29 1.19635 0.00000 0.00000 0.00008 0.00008 1.19643 D30 -1.77611 0.00000 0.00000 0.00010 0.00010 -1.77601 D31 2.94888 0.00000 0.00000 0.00019 0.00019 2.94907 D32 -0.02358 0.00000 0.00000 0.00021 0.00021 -0.02337 D33 -0.59951 0.00000 0.00000 -0.00018 -0.00018 -0.59969 D34 2.71121 0.00000 0.00000 -0.00016 -0.00016 2.71105 D35 1.63248 0.00000 0.00000 0.00027 0.00027 1.63275 D36 -1.33999 0.00000 0.00000 0.00030 0.00030 -1.33969 D37 -1.03724 0.00000 0.00000 0.00106 0.00106 -1.03618 D38 -2.98009 0.00000 0.00000 0.00099 0.00099 -2.97910 D39 1.07051 0.00001 0.00000 0.00111 0.00111 1.07162 D40 -0.87234 0.00001 0.00000 0.00104 0.00104 -0.87130 D41 2.73629 0.00000 0.00000 0.00098 0.00098 2.73728 D42 -1.53378 0.00000 0.00000 0.00102 0.00102 -1.53276 D43 0.57288 0.00000 0.00000 0.00096 0.00096 0.57384 D44 1.01103 0.00000 0.00000 0.00056 0.00056 1.01159 D45 3.02414 0.00000 0.00000 0.00059 0.00059 3.02474 D46 -1.15238 0.00000 0.00000 0.00054 0.00054 -1.15185 D47 -0.79386 0.00000 0.00000 0.00054 0.00054 -0.79331 D48 1.21925 0.00000 0.00000 0.00057 0.00057 1.21983 D49 -2.95727 0.00000 0.00000 0.00052 0.00052 -2.95675 D50 0.92163 0.00000 0.00000 -0.00006 -0.00006 0.92157 D51 2.93474 0.00000 0.00000 -0.00003 -0.00003 2.93471 D52 -1.24179 -0.00001 0.00000 -0.00009 -0.00009 -1.24187 D53 0.00126 0.00000 0.00000 -0.00123 -0.00123 0.00003 D54 0.00813 0.00000 0.00000 -0.00195 -0.00195 0.00618 D55 1.85382 0.00000 0.00000 -0.00075 -0.00075 1.85307 D56 -1.79094 0.00000 0.00000 -0.00121 -0.00121 -1.79215 D57 -0.00427 0.00000 0.00000 -0.00184 -0.00184 -0.00611 D58 0.00260 0.00000 0.00000 -0.00257 -0.00257 0.00003 D59 1.84829 0.00000 0.00000 -0.00136 -0.00136 1.84692 D60 -1.79647 0.00000 0.00000 -0.00183 -0.00183 -1.79830 D61 -1.85231 0.00000 0.00000 -0.00070 -0.00070 -1.85302 D62 -1.84544 0.00000 0.00000 -0.00143 -0.00143 -1.84687 D63 0.00024 0.00000 0.00000 -0.00022 -0.00022 0.00002 D64 2.63867 0.00000 0.00000 -0.00068 -0.00068 2.63799 D65 1.79342 0.00000 0.00000 -0.00127 -0.00127 1.79216 D66 1.80030 -0.00001 0.00000 -0.00199 -0.00199 1.79831 D67 -2.63720 0.00000 0.00000 -0.00078 -0.00078 -2.63799 D68 0.00123 0.00000 0.00000 -0.00125 -0.00125 -0.00002 D69 -1.93973 0.00000 0.00000 0.00043 0.00043 -1.93930 D70 1.20479 0.00000 0.00000 0.00044 0.00044 1.20523 D71 0.00970 0.00000 0.00000 0.00020 0.00020 0.00990 D72 -3.12897 0.00000 0.00000 0.00021 0.00021 -3.12876 D73 -2.34701 0.00000 0.00000 0.00065 0.00065 -2.34637 D74 0.79751 0.00000 0.00000 0.00065 0.00065 0.79815 D75 2.68088 0.00000 0.00000 0.00072 0.00072 2.68160 D76 -0.45779 0.00000 0.00000 0.00072 0.00072 -0.45707 D77 1.93881 0.00000 0.00000 0.00037 0.00037 1.93918 D78 -1.20572 0.00000 0.00000 0.00041 0.00041 -1.20531 D79 -0.01011 0.00000 0.00000 0.00017 0.00017 -0.00994 D80 3.12854 0.00000 0.00000 0.00021 0.00021 3.12875 D81 2.34564 0.00000 0.00000 0.00062 0.00062 2.34626 D82 -0.79890 0.00000 0.00000 0.00066 0.00066 -0.79823 D83 -2.68216 0.00000 0.00000 0.00056 0.00056 -2.68160 D84 0.45649 0.00000 0.00000 0.00060 0.00060 0.45709 D85 0.00128 0.00000 0.00000 -0.00124 -0.00124 0.00004 D86 2.16691 0.00000 0.00000 -0.00135 -0.00135 2.16556 D87 -2.08701 0.00000 0.00000 -0.00133 -0.00133 -2.08834 D88 -2.16416 -0.00001 0.00000 -0.00134 -0.00134 -2.16551 D89 0.00147 -0.00001 0.00000 -0.00146 -0.00146 0.00001 D90 2.03074 0.00000 0.00000 -0.00144 -0.00144 2.02930 D91 2.08979 0.00000 0.00000 -0.00136 -0.00136 2.08842 D92 -2.02777 -0.00001 0.00000 -0.00148 -0.00148 -2.02925 D93 0.00150 0.00000 0.00000 -0.00146 -0.00146 0.00004 D94 0.01617 0.00000 0.00000 -0.00004 -0.00004 0.01614 D95 -3.12310 0.00000 0.00000 -0.00007 -0.00007 -3.12317 D96 -0.01602 0.00000 0.00000 -0.00010 -0.00010 -0.01612 D97 3.12326 0.00000 0.00000 -0.00010 -0.00010 3.12316 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003146 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-9.649419D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816077 -0.681423 1.289317 2 6 0 1.158595 -1.330571 0.103749 3 6 0 1.191277 1.380065 0.131574 4 6 0 0.832912 0.715164 1.303647 5 6 0 -0.634991 -0.648003 -0.910019 6 6 0 -0.618039 0.761926 -0.895533 7 1 0 1.045467 2.468745 0.039452 8 1 0 0.986602 -2.413282 -0.010732 9 6 0 2.213094 0.782529 -0.772977 10 1 0 2.088215 1.179682 -1.817051 11 1 0 3.221959 1.136363 -0.419080 12 6 0 2.194768 -0.739367 -0.788579 13 1 0 2.060632 -1.111925 -1.840542 14 1 0 3.194723 -1.124555 -0.442212 15 1 0 0.390537 -1.241337 2.134470 16 1 0 0.420768 1.267701 2.160217 17 6 0 -0.283898 1.206886 -2.275815 18 6 0 -0.311292 -1.072498 -2.299150 19 8 0 -0.093093 0.072961 -3.091211 20 1 0 -1.204361 1.404179 -0.234129 21 1 0 -1.236752 -1.289401 -0.261770 22 8 0 -0.149895 2.289961 -2.822345 23 8 0 -0.203231 -2.147063 -2.867771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393925 2.710976 0.000000 4 C 1.396762 2.393921 1.394372 0.000000 5 C 2.635108 2.170386 2.921169 2.985512 0.000000 6 C 2.985551 2.921222 2.170407 2.635116 1.410106 7 H 3.396813 3.801543 1.102257 2.172190 3.665999 8 H 2.172220 1.102248 3.801529 3.396820 2.560174 9 C 2.889268 2.519088 1.489756 2.494355 3.190108 10 H 3.838173 3.294698 2.154482 3.395632 3.402791 11 H 3.465723 3.258310 2.118084 2.975355 4.277972 12 C 2.494354 1.489774 2.519061 2.889242 2.833837 13 H 3.395625 2.154471 3.294698 3.838160 2.889201 14 H 2.975318 2.118096 3.258243 3.465651 3.887499 15 H 1.099487 2.172948 3.394780 2.171143 3.266905 16 H 2.171133 3.394770 2.172948 1.099487 3.769734 17 C 4.181606 3.765873 2.828720 3.781746 2.330081 18 C 3.781666 2.828620 3.765793 4.181517 1.488174 19 O 4.537037 3.707343 3.707353 4.537034 2.360304 20 H 3.279145 3.629956 2.423510 2.643857 2.234382 21 H 2.643788 2.423425 3.629889 3.279074 1.092582 22 O 5.164106 4.835538 3.369316 4.524346 3.538918 23 O 4.524210 3.369149 4.835427 5.163978 2.503276 6 7 8 9 10 6 C 0.000000 7 H 2.560210 0.000000 8 H 3.666018 4.882639 0.000000 9 C 2.833859 2.206064 3.506922 0.000000 10 H 2.889208 2.489098 4.169620 1.124018 0.000000 11 H 3.887518 2.592799 4.214682 1.126166 1.800438 12 C 3.190173 3.506923 2.206061 1.522086 2.179876 13 H 3.402887 4.169668 2.489031 2.179884 2.291893 14 H 4.278021 4.214629 2.592835 2.170246 2.902421 15 H 3.769776 4.310771 2.516076 3.983842 4.935379 16 H 3.266884 2.516029 4.310779 3.471520 4.313559 17 C 1.488226 2.952958 4.455377 2.945093 2.416221 18 C 2.330096 4.455362 2.952810 3.484659 3.326014 19 O 2.360347 4.103309 4.103229 3.346071 2.757973 20 H 1.092574 2.503972 4.407180 3.515083 3.660205 21 H 2.234369 4.407144 2.503883 4.056558 4.423876 22 O 2.503328 3.106564 5.596185 3.472173 2.693042 23 O 3.538928 5.596148 3.106324 4.336969 4.173964 11 12 13 14 15 11 H 0.000000 12 C 2.170256 0.000000 13 H 2.902418 1.124018 0.000000 14 H 2.261200 1.126165 1.800457 0.000000 15 H 4.493443 3.471519 4.313547 3.810038 0.000000 16 H 3.810078 3.983817 4.935367 4.493368 2.509352 17 C 3.967805 3.484761 3.326135 4.571490 5.089133 18 C 4.571388 2.945019 2.416175 3.967753 4.491999 19 O 4.388699 3.346087 2.758018 4.388732 5.410085 20 H 4.438271 4.056635 4.423972 5.078360 3.892650 21 H 5.078305 3.515025 3.660159 4.438209 2.896955 22 O 4.298357 4.337105 4.174111 5.339515 6.110005 23 O 5.339373 3.472039 2.692915 4.298250 5.118136 16 17 18 19 20 16 H 0.000000 17 C 4.492063 0.000000 18 C 5.089046 2.279668 0.000000 19 O 5.410078 1.409632 1.409626 0.000000 20 H 2.896992 2.248257 3.346014 3.342151 0.000000 21 H 3.892578 3.346006 2.248208 3.342113 2.693917 22 O 5.118261 1.220534 3.406745 2.233966 2.931787 23 O 6.109881 3.406742 1.220532 2.233957 4.533173 21 22 23 21 H 0.000000 22 O 4.533171 0.000000 23 O 2.931721 4.437577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306677 0.698270 -0.663495 2 6 0 1.370681 1.355438 0.134206 3 6 0 1.370566 -1.355538 0.134282 4 6 0 2.306610 -0.698492 -0.663455 5 6 0 -0.292045 0.705019 -1.099841 6 6 0 -0.292111 -0.705087 -1.099850 7 1 0 1.211736 -2.441374 0.030826 8 1 0 1.211878 2.441265 0.030713 9 6 0 0.965759 -0.761057 1.438927 10 1 0 -0.045056 -1.145888 1.744826 11 1 0 1.692672 -1.130650 2.215617 12 6 0 0.965852 0.761029 1.438897 13 1 0 -0.044910 1.146006 1.744791 14 1 0 1.692847 1.130550 2.215544 15 1 0 2.915127 1.254524 -1.390985 16 1 0 2.915004 -1.254829 -1.390930 17 6 0 -1.425177 -1.139780 -0.238442 18 6 0 -1.424986 1.139888 -0.238451 19 8 0 -2.077210 0.000114 0.273960 20 1 0 0.066051 -1.347017 -1.908159 21 1 0 0.066207 1.346899 -1.908160 22 8 0 -1.886109 -2.218696 0.097987 23 8 0 -1.885745 2.218881 0.097960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200768 0.8808666 0.6754185 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 470.5606460498 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=899367. SCF Done: E(RAM1) = -0.504198479393E-01 A.U. after 11 cycles Convg = 0.5456D-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 6 -0.000001494 0.000000582 -0.000002627 2 6 0.000009613 0.000001809 -0.000001971 3 6 -0.000003381 0.000016227 0.000002102 4 6 -0.000002874 -0.000006055 0.000002511 5 6 -0.000007501 -0.000007140 0.000019627 6 6 0.000009527 0.000007674 -0.000025078 7 1 0.000000734 -0.000004215 -0.000003732 8 1 0.000000137 -0.000000491 -0.000000221 9 6 0.000000998 -0.000006385 -0.000001972 10 1 -0.000001059 0.000000756 0.000000619 11 1 0.000000269 -0.000001495 0.000000551 12 6 -0.000005085 -0.000000122 0.000004105 13 1 0.000002483 0.000000556 0.000000303 14 1 -0.000000364 -0.000000152 -0.000000705 15 1 -0.000000018 0.000000519 0.000000190 16 1 0.000000933 0.000000562 0.000000076 17 6 -0.000003094 -0.000014082 0.000025172 18 6 -0.000003355 0.000012062 0.000000898 19 8 0.000004369 0.000007472 -0.000019514 20 1 0.000000735 0.000000744 0.000000915 21 1 -0.000000690 0.000001156 -0.000000556 22 8 -0.000001655 -0.000004841 0.000002763 23 8 0.000000770 -0.000005140 -0.000003457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025172 RMS 0.000006995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020365 RMS 0.000002804 Search for a saddle point. Step number 68 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 27 28 29 32 33 34 37 43 44 52 53 54 56 57 58 61 62 63 64 65 66 67 68 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 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05014 0.00099 0.00238 0.00584 0.00648 Eigenvalues --- 0.00836 0.00929 0.00981 0.01103 0.01219 Eigenvalues --- 0.01422 0.01584 0.01785 0.02170 0.02294 Eigenvalues --- 0.02537 0.02559 0.02991 0.03253 0.03314 Eigenvalues --- 0.03526 0.03791 0.05119 0.05323 0.05723 Eigenvalues --- 0.06038 0.06356 0.06425 0.06713 0.07557 Eigenvalues --- 0.07673 0.08882 0.09937 0.10130 0.10311 Eigenvalues --- 0.11108 0.12301 0.13442 0.15584 0.21094 Eigenvalues --- 0.25491 0.25886 0.26484 0.28618 0.29715 Eigenvalues --- 0.32078 0.32266 0.32314 0.32453 0.33255 Eigenvalues --- 0.34111 0.35278 0.36439 0.36601 0.36920 Eigenvalues --- 0.37989 0.40884 0.46045 0.48982 0.56006 Eigenvalues --- 0.71222 0.96119 1.17043 Eigenvectors required to have negative eigenvalues: R4 R9 R18 R15 R7 1 0.43528 0.42565 0.24118 0.24105 0.19451 R12 D64 D67 D83 D75 1 0.17232 0.16398 -0.15315 -0.14345 0.13490 RFO step: Lambda0=6.817532650D-13 Lambda=-1.10918902D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010919 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10144 0.00000 0.00000 0.00007 0.00007 4.10151 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81527 0.00000 0.00000 -0.00003 -0.00003 2.81523 R7 4.57961 0.00000 0.00000 0.00015 0.00015 4.57976 R8 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R9 4.10147 0.00000 0.00000 -0.00007 -0.00007 4.10141 R10 2.08296 0.00000 0.00000 -0.00003 -0.00003 2.08294 R11 2.81523 0.00000 0.00000 0.00002 0.00002 2.81525 R12 4.57977 0.00000 0.00000 -0.00019 -0.00019 4.57958 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.66471 0.00000 0.00000 0.00001 0.00001 2.66473 R15 4.83803 0.00000 0.00000 0.00010 0.00010 4.83812 R16 2.81224 0.00001 0.00000 0.00005 0.00005 2.81229 R17 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R18 4.83810 0.00000 0.00000 -0.00012 -0.00012 4.83798 R19 2.81234 -0.00002 0.00000 -0.00010 -0.00010 2.81224 R20 2.06467 0.00000 0.00000 0.00002 0.00002 2.06468 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R24 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R25 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R26 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R27 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R28 2.66381 0.00001 0.00000 0.00003 0.00003 2.66384 R29 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06150 0.00000 0.00000 0.00003 0.00003 2.06153 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10779 A3 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A4 1.61855 0.00000 0.00000 -0.00006 -0.00006 1.61849 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08906 0.00000 0.00000 0.00002 0.00002 2.08908 A7 1.44802 0.00000 0.00000 -0.00008 -0.00008 1.44794 A8 1.74183 0.00000 0.00000 -0.00001 -0.00001 1.74182 A9 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A10 1.41698 0.00000 0.00000 0.00006 0.00006 1.41704 A11 2.20233 0.00000 0.00000 -0.00002 -0.00002 2.20231 A12 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61854 A13 2.10276 0.00000 0.00000 0.00008 0.00008 2.10284 A14 2.08909 0.00000 0.00000 -0.00006 -0.00006 2.08903 A15 1.44802 0.00000 0.00000 0.00003 0.00003 1.44805 A16 1.74184 0.00000 0.00000 0.00001 0.00001 1.74185 A17 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02210 A18 1.41699 0.00000 0.00000 -0.00005 -0.00005 1.41694 A19 2.20232 0.00000 0.00000 0.00003 0.00003 2.20235 A20 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A21 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A22 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A23 1.87519 0.00000 0.00000 -0.00007 -0.00007 1.87513 A24 1.73812 0.00000 0.00000 0.00003 0.00003 1.73816 A25 2.31611 0.00000 0.00000 -0.00008 -0.00008 2.31604 A26 1.86731 -0.00001 0.00000 -0.00007 -0.00007 1.86724 A27 2.19876 0.00000 0.00000 0.00004 0.00004 2.19880 A28 1.56423 0.00000 0.00000 0.00002 0.00002 1.56424 A29 1.30328 0.00000 0.00000 0.00008 0.00008 1.30337 A30 2.10154 0.00000 0.00000 0.00002 0.00002 2.10157 A31 1.87512 0.00000 0.00000 0.00008 0.00008 1.87520 A32 1.73816 0.00000 0.00000 0.00003 0.00003 1.73819 A33 2.31604 0.00000 0.00000 0.00009 0.00009 2.31613 A34 1.86724 0.00000 0.00000 0.00004 0.00004 1.86728 A35 2.19880 0.00000 0.00000 -0.00003 -0.00003 2.19876 A36 1.56430 0.00000 0.00000 0.00002 0.00002 1.56432 A37 1.30334 0.00000 0.00000 -0.00008 -0.00008 1.30325 A38 2.10156 0.00000 0.00000 -0.00002 -0.00002 2.10154 A39 1.92418 0.00000 0.00000 -0.00003 -0.00003 1.92415 A40 1.87300 0.00000 0.00000 -0.00002 -0.00002 1.87298 A41 1.98124 0.00000 0.00000 0.00003 0.00003 1.98126 A42 1.85502 0.00000 0.00000 0.00003 0.00003 1.85505 A43 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A44 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90513 A45 1.98125 0.00000 0.00000 0.00001 0.00001 1.98126 A46 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A47 1.87300 0.00000 0.00000 0.00002 0.00002 1.87301 A48 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A49 1.90514 0.00000 0.00000 0.00001 0.00001 1.90515 A50 1.85505 0.00000 0.00000 -0.00004 -0.00004 1.85501 A51 1.90326 0.00001 0.00000 0.00006 0.00006 1.90332 A52 2.35359 -0.00001 0.00000 -0.00003 -0.00003 2.35356 A53 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02630 A54 1.90327 0.00000 0.00000 0.00005 0.00005 1.90331 A55 2.35359 0.00000 0.00000 -0.00003 -0.00003 2.35356 A56 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A57 1.88356 -0.00001 0.00000 -0.00007 -0.00007 1.88348 D1 -1.19639 0.00000 0.00000 -0.00002 -0.00002 -1.19642 D2 -2.94903 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D3 0.59971 0.00000 0.00000 -0.00006 -0.00006 0.59965 D4 -1.63274 0.00000 0.00000 0.00001 0.00001 -1.63273 D5 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77605 D6 0.02342 0.00000 0.00000 0.00001 0.00001 0.02343 D7 -2.71102 0.00000 0.00000 -0.00004 -0.00004 -2.71107 D8 1.33971 0.00000 0.00000 0.00002 0.00002 1.33974 D9 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D10 2.97309 0.00000 0.00000 0.00000 0.00000 2.97309 D11 -2.97311 0.00000 0.00000 -0.00004 -0.00004 -2.97315 D12 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D13 1.03613 0.00000 0.00000 0.00014 0.00014 1.03626 D14 2.97912 0.00000 0.00000 0.00006 0.00006 2.97918 D15 -1.07164 0.00000 0.00000 0.00013 0.00013 -1.07151 D16 0.87135 0.00000 0.00000 0.00005 0.00005 0.87140 D17 -0.57390 0.00000 0.00000 0.00021 0.00021 -0.57369 D18 -2.73734 0.00000 0.00000 0.00021 0.00021 -2.73713 D19 1.53269 0.00000 0.00000 0.00023 0.00023 1.53292 D20 1.15178 0.00000 0.00000 0.00014 0.00014 1.15192 D21 -1.01166 0.00000 0.00000 0.00014 0.00014 -1.01152 D22 -3.02482 0.00000 0.00000 0.00017 0.00017 -3.02465 D23 2.95665 0.00000 0.00000 0.00016 0.00016 2.95681 D24 0.79322 0.00000 0.00000 0.00016 0.00016 0.79338 D25 -1.21994 0.00000 0.00000 0.00018 0.00018 -1.21976 D26 1.24180 0.00000 0.00000 0.00009 0.00009 1.24188 D27 -0.92164 0.00000 0.00000 0.00009 0.00009 -0.92155 D28 -2.93480 0.00000 0.00000 0.00011 0.00011 -2.93468 D29 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D30 -1.77601 0.00000 0.00000 -0.00004 -0.00004 -1.77605 D31 2.94907 0.00000 0.00000 -0.00003 -0.00003 2.94904 D32 -0.02337 0.00000 0.00000 -0.00006 -0.00006 -0.02343 D33 -0.59969 0.00000 0.00000 -0.00001 -0.00001 -0.59970 D34 2.71105 0.00000 0.00000 -0.00003 -0.00003 2.71102 D35 1.63275 0.00000 0.00000 0.00003 0.00003 1.63278 D36 -1.33969 0.00000 0.00000 0.00000 0.00000 -1.33969 D37 -1.03618 0.00000 0.00000 0.00015 0.00015 -1.03603 D38 -2.97910 0.00000 0.00000 0.00007 0.00007 -2.97903 D39 1.07162 0.00000 0.00000 0.00009 0.00009 1.07170 D40 -0.87130 0.00000 0.00000 0.00001 0.00001 -0.87129 D41 2.73728 0.00000 0.00000 0.00017 0.00017 2.73744 D42 -1.53276 0.00000 0.00000 0.00017 0.00017 -1.53259 D43 0.57384 0.00000 0.00000 0.00015 0.00015 0.57399 D44 1.01159 0.00000 0.00000 0.00018 0.00018 1.01178 D45 3.02474 0.00000 0.00000 0.00019 0.00019 3.02493 D46 -1.15185 0.00000 0.00000 0.00017 0.00017 -1.15167 D47 -0.79331 0.00000 0.00000 0.00021 0.00021 -0.79311 D48 1.21983 0.00000 0.00000 0.00022 0.00022 1.22005 D49 -2.95675 0.00000 0.00000 0.00020 0.00020 -2.95656 D50 0.92157 0.00000 0.00000 0.00016 0.00016 0.92172 D51 2.93471 0.00000 0.00000 0.00016 0.00016 2.93487 D52 -1.24187 0.00000 0.00000 0.00015 0.00015 -1.24173 D53 0.00003 0.00000 0.00000 -0.00017 -0.00017 -0.00013 D54 0.00618 0.00000 0.00000 -0.00021 -0.00021 0.00597 D55 1.85307 0.00000 0.00000 -0.00009 -0.00009 1.85298 D56 -1.79215 0.00000 0.00000 -0.00012 -0.00012 -1.79227 D57 -0.00611 0.00000 0.00000 -0.00024 -0.00024 -0.00635 D58 0.00003 0.00000 0.00000 -0.00028 -0.00028 -0.00025 D59 1.84692 0.00000 0.00000 -0.00016 -0.00016 1.84676 D60 -1.79830 0.00000 0.00000 -0.00019 -0.00019 -1.79849 D61 -1.85302 0.00000 0.00000 -0.00015 -0.00015 -1.85316 D62 -1.84687 0.00000 0.00000 -0.00019 -0.00019 -1.84706 D63 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D64 2.63799 0.00000 0.00000 -0.00010 -0.00010 2.63789 D65 1.79216 0.00000 0.00000 -0.00013 -0.00013 1.79202 D66 1.79831 0.00000 0.00000 -0.00018 -0.00018 1.79813 D67 -2.63799 0.00000 0.00000 -0.00006 -0.00006 -2.63805 D68 -0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00011 D69 -1.93930 0.00000 0.00000 0.00013 0.00013 -1.93916 D70 1.20523 0.00000 0.00000 0.00011 0.00011 1.20533 D71 0.00990 0.00000 0.00000 0.00005 0.00005 0.00996 D72 -3.12876 0.00000 0.00000 0.00002 0.00002 -3.12874 D73 -2.34637 0.00000 0.00000 0.00015 0.00015 -2.34622 D74 0.79815 0.00000 0.00000 0.00012 0.00012 0.79828 D75 2.68160 0.00000 0.00000 0.00005 0.00005 2.68165 D76 -0.45707 0.00000 0.00000 0.00002 0.00002 -0.45705 D77 1.93918 0.00000 0.00000 0.00018 0.00018 1.93935 D78 -1.20531 0.00000 0.00000 0.00014 0.00014 -1.20518 D79 -0.00994 0.00000 0.00000 0.00007 0.00007 -0.00987 D80 3.12875 0.00000 0.00000 0.00003 0.00003 3.12878 D81 2.34626 0.00000 0.00000 0.00018 0.00018 2.34644 D82 -0.79823 0.00000 0.00000 0.00014 0.00014 -0.79809 D83 -2.68160 0.00000 0.00000 0.00010 0.00010 -2.68150 D84 0.45709 0.00000 0.00000 0.00006 0.00006 0.45715 D85 0.00004 0.00000 0.00000 -0.00024 -0.00024 -0.00020 D86 2.16556 0.00000 0.00000 -0.00022 -0.00022 2.16533 D87 -2.08834 0.00000 0.00000 -0.00027 -0.00027 -2.08861 D88 -2.16551 0.00000 0.00000 -0.00023 -0.00023 -2.16574 D89 0.00001 0.00000 0.00000 -0.00021 -0.00021 -0.00020 D90 2.02930 0.00000 0.00000 -0.00026 -0.00026 2.02904 D91 2.08842 0.00000 0.00000 -0.00026 -0.00026 2.08817 D92 -2.02925 0.00000 0.00000 -0.00024 -0.00024 -2.02949 D93 0.00004 0.00000 0.00000 -0.00029 -0.00029 -0.00024 D94 0.01614 0.00000 0.00000 -0.00003 -0.00003 0.01610 D95 -3.12317 0.00000 0.00000 0.00000 0.00000 -3.12317 D96 -0.01612 0.00000 0.00000 -0.00001 -0.00001 -0.01613 D97 3.12316 0.00000 0.00000 0.00001 0.00001 3.12317 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000549 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-5.545584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R7 R(2,21) 2.4234 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,6) 2.1704 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1023 -DE/DX = 0.0 ! ! R11 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R12 R(3,20) 2.4235 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4101 -DE/DX = 0.0 ! ! R15 R(5,8) 2.5602 -DE/DX = 0.0 ! ! R16 R(5,18) 1.4882 -DE/DX = 0.0 ! ! R17 R(5,21) 1.0926 -DE/DX = 0.0 ! ! R18 R(6,7) 2.5602 -DE/DX = 0.0 ! ! R19 R(6,17) 1.4882 -DE/DX = 0.0 ! ! R20 R(6,20) 1.0926 -DE/DX = 0.0 ! ! R21 R(9,10) 1.124 -DE/DX = 0.0 ! ! R22 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R23 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R24 R(12,13) 1.124 -DE/DX = 0.0 ! ! R25 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R26 R(17,19) 1.4096 -DE/DX = 0.0 ! ! R27 R(17,22) 1.2205 -DE/DX = 0.0 ! ! R28 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R29 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1155 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.7679 -DE/DX = 0.0 ! ! A3 A(4,1,15) 120.3955 -DE/DX = 0.0 ! ! A4 A(1,2,5) 92.7362 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4824 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.6945 -DE/DX = 0.0 ! ! A7 A(1,2,21) 82.9656 -DE/DX = 0.0 ! ! A8 A(5,2,12) 99.7993 -DE/DX = 0.0 ! ! A9 A(8,2,12) 115.857 -DE/DX = 0.0 ! ! A10 A(8,2,21) 81.1871 -DE/DX = 0.0 ! ! A11 A(12,2,21) 126.1842 -DE/DX = 0.0 ! ! A12 A(4,3,6) 92.7358 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4793 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.6961 -DE/DX = 0.0 ! ! A15 A(4,3,20) 82.9655 -DE/DX = 0.0 ! ! A16 A(6,3,9) 99.8001 -DE/DX = 0.0 ! ! A17 A(7,3,9) 115.858 -DE/DX = 0.0 ! ! A18 A(7,3,20) 81.1876 -DE/DX = 0.0 ! ! A19 A(9,3,20) 126.1837 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A21 A(1,4,16) 120.3945 -DE/DX = 0.0 ! ! A22 A(3,4,16) 120.7682 -DE/DX = 0.0 ! ! A23 A(2,5,6) 107.4407 -DE/DX = 0.0 ! ! A24 A(2,5,18) 99.587 -DE/DX = 0.0 ! ! A25 A(6,5,8) 132.7036 -DE/DX = 0.0 ! ! A26 A(6,5,18) 106.9888 -DE/DX = 0.0 ! ! A27 A(6,5,21) 125.9799 -DE/DX = 0.0 ! ! A28 A(8,5,18) 89.6236 -DE/DX = 0.0 ! ! A29 A(8,5,21) 74.6726 -DE/DX = 0.0 ! ! A30 A(18,5,21) 120.4096 -DE/DX = 0.0 ! ! A31 A(3,6,5) 107.4366 -DE/DX = 0.0 ! ! A32 A(3,6,17) 99.5894 -DE/DX = 0.0 ! ! A33 A(5,6,7) 132.6993 -DE/DX = 0.0 ! ! A34 A(5,6,17) 106.9849 -DE/DX = 0.0 ! ! A35 A(5,6,20) 125.9818 -DE/DX = 0.0 ! ! A36 A(7,6,17) 89.6276 -DE/DX = 0.0 ! ! A37 A(7,6,20) 74.6756 -DE/DX = 0.0 ! ! A38 A(17,6,20) 120.4103 -DE/DX = 0.0 ! ! A39 A(3,9,10) 110.2472 -DE/DX = 0.0 ! ! A40 A(3,9,11) 107.315 -DE/DX = 0.0 ! ! A41 A(3,9,12) 113.5165 -DE/DX = 0.0 ! ! A42 A(10,9,11) 106.2848 -DE/DX = 0.0 ! ! A43 A(10,9,12) 110.025 -DE/DX = 0.0 ! ! A44 A(11,9,12) 109.1572 -DE/DX = 0.0 ! ! A45 A(2,12,9) 113.5173 -DE/DX = 0.0 ! ! A46 A(2,12,13) 110.2451 -DE/DX = 0.0 ! ! A47 A(2,12,14) 107.3148 -DE/DX = 0.0 ! ! A48 A(9,12,13) 110.0257 -DE/DX = 0.0 ! ! A49 A(9,12,14) 109.1565 -DE/DX = 0.0 ! ! A50 A(13,12,14) 106.2865 -DE/DX = 0.0 ! ! A51 A(6,17,19) 109.0487 -DE/DX = 0.0 ! ! A52 A(6,17,22) 134.851 -DE/DX = 0.0 ! ! A53 A(19,17,22) 116.1001 -DE/DX = 0.0 ! ! A54 A(5,18,19) 109.0491 -DE/DX = 0.0 ! ! A55 A(5,18,23) 134.8509 -DE/DX = 0.0 ! ! A56 A(19,18,23) 116.0999 -DE/DX = 0.0 ! ! A57 A(17,19,18) 107.9198 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -68.5482 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -168.9672 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 34.3609 -DE/DX = 0.0 ! ! D4 D(4,1,2,21) -93.549 -DE/DX = 0.0 ! ! D5 D(15,1,2,5) 101.7607 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) 1.3418 -DE/DX = 0.0 ! ! D7 D(15,1,2,12) -155.3302 -DE/DX = 0.0 ! ! D8 D(15,1,2,21) 76.7599 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D10 D(2,1,4,16) 170.3457 -DE/DX = 0.0 ! ! D11 D(15,1,4,3) -170.3468 -DE/DX = 0.0 ! ! D12 D(15,1,4,16) -0.0008 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 59.3656 -DE/DX = 0.0 ! ! D14 D(1,2,5,18) 170.6911 -DE/DX = 0.0 ! ! D15 D(12,2,5,6) -61.4007 -DE/DX = 0.0 ! ! D16 D(12,2,5,18) 49.9247 -DE/DX = 0.0 ! ! D17 D(1,2,12,9) -32.882 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -156.8378 -DE/DX = 0.0 ! ! D19 D(1,2,12,14) 87.8168 -DE/DX = 0.0 ! ! D20 D(5,2,12,9) 65.9919 -DE/DX = 0.0 ! ! D21 D(5,2,12,13) -57.9638 -DE/DX = 0.0 ! ! D22 D(5,2,12,14) -173.3093 -DE/DX = 0.0 ! ! D23 D(8,2,12,9) 169.4038 -DE/DX = 0.0 ! ! D24 D(8,2,12,13) 45.4481 -DE/DX = 0.0 ! ! D25 D(8,2,12,14) -69.8973 -DE/DX = 0.0 ! ! D26 D(21,2,12,9) 71.1498 -DE/DX = 0.0 ! ! D27 D(21,2,12,13) -52.806 -DE/DX = 0.0 ! ! D28 D(21,2,12,14) -168.1514 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 68.5503 -DE/DX = 0.0 ! ! D30 D(6,3,4,16) -101.7582 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 168.9694 -DE/DX = 0.0 ! ! D32 D(7,3,4,16) -1.339 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -34.3598 -DE/DX = 0.0 ! ! D34 D(9,3,4,16) 155.3318 -DE/DX = 0.0 ! ! D35 D(20,3,4,1) 93.5499 -DE/DX = 0.0 ! ! D36 D(20,3,4,16) -76.7586 -DE/DX = 0.0 ! ! D37 D(4,3,6,5) -59.3688 -DE/DX = 0.0 ! ! D38 D(4,3,6,17) -170.6898 -DE/DX = 0.0 ! ! D39 D(9,3,6,5) 61.3992 -DE/DX = 0.0 ! ! D40 D(9,3,6,17) -49.9218 -DE/DX = 0.0 ! ! D41 D(4,3,9,10) 156.8345 -DE/DX = 0.0 ! ! D42 D(4,3,9,11) -87.8209 -DE/DX = 0.0 ! ! D43 D(4,3,9,12) 32.8785 -DE/DX = 0.0 ! ! D44 D(6,3,9,10) 57.96 -DE/DX = 0.0 ! ! D45 D(6,3,9,11) 173.3047 -DE/DX = 0.0 ! ! D46 D(6,3,9,12) -65.9959 -DE/DX = 0.0 ! ! D47 D(7,3,9,10) -45.4535 -DE/DX = 0.0 ! ! D48 D(7,3,9,11) 69.8911 -DE/DX = 0.0 ! ! D49 D(7,3,9,12) -169.4095 -DE/DX = 0.0 ! ! D50 D(20,3,9,10) 52.8018 -DE/DX = 0.0 ! ! D51 D(20,3,9,11) 168.1464 -DE/DX = 0.0 ! ! D52 D(20,3,9,12) -71.1542 -DE/DX = 0.0 ! ! D53 D(2,5,6,3) 0.0018 -DE/DX = 0.0 ! ! D54 D(2,5,6,7) 0.354 -DE/DX = 0.0 ! ! D55 D(2,5,6,17) 106.1731 -DE/DX = 0.0 ! ! D56 D(2,5,6,20) -102.6826 -DE/DX = 0.0 ! ! D57 D(8,5,6,3) -0.3503 -DE/DX = 0.0 ! ! D58 D(8,5,6,7) 0.0018 -DE/DX = 0.0 ! ! D59 D(8,5,6,17) 105.8209 -DE/DX = 0.0 ! ! D60 D(8,5,6,20) -103.0348 -DE/DX = 0.0 ! ! D61 D(18,5,6,3) -106.17 -DE/DX = 0.0 ! ! D62 D(18,5,6,7) -105.8178 -DE/DX = 0.0 ! ! D63 D(18,5,6,17) 0.0013 -DE/DX = 0.0 ! ! D64 D(18,5,6,20) 151.1456 -DE/DX = 0.0 ! ! D65 D(21,5,6,3) 102.6832 -DE/DX = 0.0 ! ! D66 D(21,5,6,7) 103.0353 -DE/DX = 0.0 ! ! D67 D(21,5,6,17) -151.1456 -DE/DX = 0.0 ! ! D68 D(21,5,6,20) -0.0013 -DE/DX = 0.0 ! ! D69 D(2,5,18,19) -111.1135 -DE/DX = 0.0 ! ! D70 D(2,5,18,23) 69.0543 -DE/DX = 0.0 ! ! D71 D(6,5,18,19) 0.5674 -DE/DX = 0.0 ! ! D72 D(6,5,18,23) -179.2648 -DE/DX = 0.0 ! ! D73 D(8,5,18,19) -134.4369 -DE/DX = 0.0 ! ! D74 D(8,5,18,23) 45.7309 -DE/DX = 0.0 ! ! D75 D(21,5,18,19) 153.6442 -DE/DX = 0.0 ! ! D76 D(21,5,18,23) -26.188 -DE/DX = 0.0 ! ! D77 D(3,6,17,19) 111.1067 -DE/DX = 0.0 ! ! D78 D(3,6,17,22) -69.0593 -DE/DX = 0.0 ! ! D79 D(5,6,17,19) -0.5696 -DE/DX = 0.0 ! ! D80 D(5,6,17,22) 179.2644 -DE/DX = 0.0 ! ! D81 D(7,6,17,19) 134.4306 -DE/DX = 0.0 ! ! D82 D(7,6,17,22) -45.7354 -DE/DX = 0.0 ! ! D83 D(20,6,17,19) -153.6446 -DE/DX = 0.0 ! ! D84 D(20,6,17,22) 26.1894 -DE/DX = 0.0 ! ! D85 D(3,9,12,2) 0.0023 -DE/DX = 0.0 ! ! D86 D(3,9,12,13) 124.0773 -DE/DX = 0.0 ! ! D87 D(3,9,12,14) -119.653 -DE/DX = 0.0 ! ! D88 D(10,9,12,2) -124.0744 -DE/DX = 0.0 ! ! D89 D(10,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D90 D(10,9,12,14) 116.2704 -DE/DX = 0.0 ! ! D91 D(11,9,12,2) 119.6578 -DE/DX = 0.0 ! ! D92 D(11,9,12,13) -116.2672 -DE/DX = 0.0 ! ! D93 D(11,9,12,14) 0.0026 -DE/DX = 0.0 ! ! D94 D(6,17,19,18) 0.9245 -DE/DX = 0.0 ! ! D95 D(22,17,19,18) -178.9444 -DE/DX = 0.0 ! ! D96 D(5,18,19,17) -0.9237 -DE/DX = 0.0 ! ! D97 D(23,18,19,17) 178.9438 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816077 -0.681423 1.289317 2 6 0 1.158595 -1.330571 0.103749 3 6 0 1.191277 1.380065 0.131574 4 6 0 0.832912 0.715164 1.303647 5 6 0 -0.634991 -0.648003 -0.910019 6 6 0 -0.618039 0.761926 -0.895533 7 1 0 1.045467 2.468745 0.039452 8 1 0 0.986602 -2.413282 -0.010732 9 6 0 2.213094 0.782529 -0.772977 10 1 0 2.088215 1.179682 -1.817051 11 1 0 3.221959 1.136363 -0.419080 12 6 0 2.194768 -0.739367 -0.788579 13 1 0 2.060632 -1.111925 -1.840542 14 1 0 3.194723 -1.124555 -0.442212 15 1 0 0.390537 -1.241337 2.134470 16 1 0 0.420768 1.267701 2.160217 17 6 0 -0.283898 1.206886 -2.275815 18 6 0 -0.311292 -1.072498 -2.299150 19 8 0 -0.093093 0.072961 -3.091211 20 1 0 -1.204361 1.404179 -0.234129 21 1 0 -1.236752 -1.289401 -0.261770 22 8 0 -0.149895 2.289961 -2.822345 23 8 0 -0.203231 -2.147063 -2.867771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393925 2.710976 0.000000 4 C 1.396762 2.393921 1.394372 0.000000 5 C 2.635108 2.170386 2.921169 2.985512 0.000000 6 C 2.985551 2.921222 2.170407 2.635116 1.410106 7 H 3.396813 3.801543 1.102257 2.172190 3.665999 8 H 2.172220 1.102248 3.801529 3.396820 2.560174 9 C 2.889268 2.519088 1.489756 2.494355 3.190108 10 H 3.838173 3.294698 2.154482 3.395632 3.402791 11 H 3.465723 3.258310 2.118084 2.975355 4.277972 12 C 2.494354 1.489774 2.519061 2.889242 2.833837 13 H 3.395625 2.154471 3.294698 3.838160 2.889201 14 H 2.975318 2.118096 3.258243 3.465651 3.887499 15 H 1.099487 2.172948 3.394780 2.171143 3.266905 16 H 2.171133 3.394770 2.172948 1.099487 3.769734 17 C 4.181606 3.765873 2.828720 3.781746 2.330081 18 C 3.781666 2.828620 3.765793 4.181517 1.488174 19 O 4.537037 3.707343 3.707353 4.537034 2.360304 20 H 3.279145 3.629956 2.423510 2.643857 2.234382 21 H 2.643788 2.423425 3.629889 3.279074 1.092582 22 O 5.164106 4.835538 3.369316 4.524346 3.538918 23 O 4.524210 3.369149 4.835427 5.163978 2.503276 6 7 8 9 10 6 C 0.000000 7 H 2.560210 0.000000 8 H 3.666018 4.882639 0.000000 9 C 2.833859 2.206064 3.506922 0.000000 10 H 2.889208 2.489098 4.169620 1.124018 0.000000 11 H 3.887518 2.592799 4.214682 1.126166 1.800438 12 C 3.190173 3.506923 2.206061 1.522086 2.179876 13 H 3.402887 4.169668 2.489031 2.179884 2.291893 14 H 4.278021 4.214629 2.592835 2.170246 2.902421 15 H 3.769776 4.310771 2.516076 3.983842 4.935379 16 H 3.266884 2.516029 4.310779 3.471520 4.313559 17 C 1.488226 2.952958 4.455377 2.945093 2.416221 18 C 2.330096 4.455362 2.952810 3.484659 3.326014 19 O 2.360347 4.103309 4.103229 3.346071 2.757973 20 H 1.092574 2.503972 4.407180 3.515083 3.660205 21 H 2.234369 4.407144 2.503883 4.056558 4.423876 22 O 2.503328 3.106564 5.596185 3.472173 2.693042 23 O 3.538928 5.596148 3.106324 4.336969 4.173964 11 12 13 14 15 11 H 0.000000 12 C 2.170256 0.000000 13 H 2.902418 1.124018 0.000000 14 H 2.261200 1.126165 1.800457 0.000000 15 H 4.493443 3.471519 4.313547 3.810038 0.000000 16 H 3.810078 3.983817 4.935367 4.493368 2.509352 17 C 3.967805 3.484761 3.326135 4.571490 5.089133 18 C 4.571388 2.945019 2.416175 3.967753 4.491999 19 O 4.388699 3.346087 2.758018 4.388732 5.410085 20 H 4.438271 4.056635 4.423972 5.078360 3.892650 21 H 5.078305 3.515025 3.660159 4.438209 2.896955 22 O 4.298357 4.337105 4.174111 5.339515 6.110005 23 O 5.339373 3.472039 2.692915 4.298250 5.118136 16 17 18 19 20 16 H 0.000000 17 C 4.492063 0.000000 18 C 5.089046 2.279668 0.000000 19 O 5.410078 1.409632 1.409626 0.000000 20 H 2.896992 2.248257 3.346014 3.342151 0.000000 21 H 3.892578 3.346006 2.248208 3.342113 2.693917 22 O 5.118261 1.220534 3.406745 2.233966 2.931787 23 O 6.109881 3.406742 1.220532 2.233957 4.533173 21 22 23 21 H 0.000000 22 O 4.533171 0.000000 23 O 2.931721 4.437577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306677 0.698270 -0.663495 2 6 0 1.370681 1.355438 0.134206 3 6 0 1.370566 -1.355538 0.134282 4 6 0 2.306610 -0.698492 -0.663455 5 6 0 -0.292045 0.705019 -1.099841 6 6 0 -0.292111 -0.705087 -1.099850 7 1 0 1.211736 -2.441374 0.030826 8 1 0 1.211878 2.441265 0.030713 9 6 0 0.965759 -0.761057 1.438927 10 1 0 -0.045056 -1.145888 1.744826 11 1 0 1.692672 -1.130650 2.215617 12 6 0 0.965852 0.761029 1.438897 13 1 0 -0.044910 1.146006 1.744791 14 1 0 1.692847 1.130550 2.215544 15 1 0 2.915127 1.254524 -1.390985 16 1 0 2.915004 -1.254829 -1.390930 17 6 0 -1.425177 -1.139780 -0.238442 18 6 0 -1.424986 1.139888 -0.238451 19 8 0 -2.077210 0.000114 0.273960 20 1 0 0.066051 -1.347017 -1.908159 21 1 0 0.066207 1.346899 -1.908160 22 8 0 -1.886109 -2.218696 0.097987 23 8 0 -1.885745 2.218881 0.097960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200768 0.8808666 0.6754185 ********************************************************************** 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 -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080723 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148964 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.861893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892505 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897099 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.892504 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677295 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677282 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264550 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829377 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829381 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263251 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken atomic charges: 1 1 C -0.148968 2 C -0.080720 3 C -0.080723 4 C -0.148964 5 C -0.205203 6 C -0.205170 7 H 0.138107 8 H 0.138113 9 C -0.151510 10 H 0.107495 11 H 0.102901 12 C -0.151514 13 H 0.107496 14 H 0.102900 15 H 0.140077 16 H 0.140076 17 C 0.322705 18 C 0.322718 19 O -0.264550 20 H 0.170623 21 H 0.170619 22 O -0.263251 23 O -0.263258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008891 2 C 0.057392 3 C 0.057385 4 C -0.008888 5 C -0.034584 6 C -0.034548 9 C 0.058886 12 C 0.058882 17 C 0.322705 18 C 0.322718 19 O -0.264550 22 O -0.263251 23 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0004 Z= -1.7788 Tot= 5.5638 N-N= 4.705606460498D+02 E-N=-8.432727634282D+02 KE=-4.715048975943D+01 1\1\GINC-CX1-14-33-1\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\15-Mar-2013\0\\ # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity\\cyclohexa-1,3-di ene with maleic anhydride exo TS optimisation\\0,1\C,0.8160767822,-0.6 814229069,1.2893172816\C,1.1585951533,-1.3305708194,0.1037490211\C,1.1 912768218,1.3800650937,0.131573778\C,0.8329124887,0.7151644619,1.30364 65075\C,-0.6349907788,-0.6480030028,-0.9100193114\C,-0.6180385648,0.76 19264059,-0.8955332311\H,1.0454671041,2.4687445114,0.0394516558\H,0.98 66018015,-2.4132815455,-0.0107320352\C,2.213094235,0.78252851,-0.77297 69708\H,2.0882147959,1.1796821907,-1.8170513252\H,3.2219591535,1.13636 31245,-0.4190801003\C,2.1947684567,-0.7393667209,-0.7885792359\H,2.060 6324959,-1.1119249214,-1.8405415512\H,3.1947228332,-1.1245545492,-0.44 22124677\H,0.3905371291,-1.2413372951,2.1344700863\H,0.4207675746,1.26 77009326,2.160216778\C,-0.2838981456,1.2068859226,-2.2758154596\C,-0.3 112919188,-1.072497747,-2.299149863\O,-0.0930930068,0.0729609997,-3.09 12105056\H,-1.2043614916,1.4041791063,-0.2341290173\H,-1.236752035,-1. 2894011285,-0.2617700669\O,-0.1498954962,2.2899610561,-2.8223454611\O, -0.2032313177,-2.1470633487,-2.8677710661\\Version=EM64L-G09RevC.01\St ate=1-A\HF=-0.0504198\RMSD=5.456e-09\RMSF=6.995e-06\Dipole=0.1997789,- 0.0247441,2.1796999\PG=C01 [X(C10H10O3)]\\@ NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 10 minutes 51.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 00:38:26 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=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=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------------------------------------------- cyclohexa-1,3-diene with maleic anhydride exo TS optimisation ------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8160767822,-0.6814229069,1.2893172816 C,0,1.1585951533,-1.3305708194,0.1037490211 C,0,1.1912768218,1.3800650937,0.131573778 C,0,0.8329124887,0.7151644619,1.3036465075 C,0,-0.6349907788,-0.6480030028,-0.9100193114 C,0,-0.6180385648,0.7619264059,-0.8955332311 H,0,1.0454671041,2.4687445114,0.0394516558 H,0,0.9866018015,-2.4132815455,-0.0107320352 C,0,2.213094235,0.78252851,-0.7729769708 H,0,2.0882147959,1.1796821907,-1.8170513252 H,0,3.2219591535,1.1363631245,-0.4190801003 C,0,2.1947684567,-0.7393667209,-0.7885792359 H,0,2.0606324959,-1.1119249214,-1.8405415512 H,0,3.1947228332,-1.1245545492,-0.4422124677 H,0,0.3905371291,-1.2413372951,2.1344700863 H,0,0.4207675746,1.2677009326,2.160216778 C,0,-0.2838981456,1.2068859226,-2.2758154596 C,0,-0.3112919188,-1.072497747,-2.299149863 O,0,-0.0930930068,0.0729609997,-3.0912105056 H,0,-1.2043614916,1.4041791063,-0.2341290173 H,0,-1.236752035,-1.2894011285,-0.2617700669 O,0,-0.1498954962,2.2899610561,-2.8223454611 O,0,-0.2032313177,-2.1470633487,-2.8677710661 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,5) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(2,21) 2.4234 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,6) 2.1704 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.1023 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.4235 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4101 calculate D2E/DX2 analytically ! ! R15 R(5,8) 2.5602 calculate D2E/DX2 analytically ! ! R16 R(5,18) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(5,21) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(6,7) 2.5602 calculate D2E/DX2 analytically ! ! R19 R(6,17) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(6,20) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R22 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R25 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.4096 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.2205 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R29 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1155 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.7679 calculate D2E/DX2 analytically ! ! A3 A(4,1,15) 120.3955 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 92.7362 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.4824 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 119.6945 calculate D2E/DX2 analytically ! ! A7 A(1,2,21) 82.9656 calculate D2E/DX2 analytically ! ! A8 A(5,2,12) 99.7993 calculate D2E/DX2 analytically ! ! A9 A(8,2,12) 115.857 calculate D2E/DX2 analytically ! ! A10 A(8,2,21) 81.1871 calculate D2E/DX2 analytically ! ! A11 A(12,2,21) 126.1842 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 92.7358 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 120.4793 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 119.6961 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 82.9655 calculate D2E/DX2 analytically ! ! A16 A(6,3,9) 99.8001 calculate D2E/DX2 analytically ! ! A17 A(7,3,9) 115.858 calculate D2E/DX2 analytically ! ! A18 A(7,3,20) 81.1876 calculate D2E/DX2 analytically ! ! A19 A(9,3,20) 126.1837 calculate D2E/DX2 analytically ! ! A20 A(1,4,3) 118.1162 calculate D2E/DX2 analytically ! ! A21 A(1,4,16) 120.3945 calculate D2E/DX2 analytically ! ! A22 A(3,4,16) 120.7682 calculate D2E/DX2 analytically ! ! A23 A(2,5,6) 107.4407 calculate D2E/DX2 analytically ! ! A24 A(2,5,18) 99.587 calculate D2E/DX2 analytically ! ! A25 A(6,5,8) 132.7036 calculate D2E/DX2 analytically ! ! A26 A(6,5,18) 106.9888 calculate D2E/DX2 analytically ! ! A27 A(6,5,21) 125.9799 calculate D2E/DX2 analytically ! ! A28 A(8,5,18) 89.6236 calculate D2E/DX2 analytically ! ! A29 A(8,5,21) 74.6726 calculate D2E/DX2 analytically ! ! A30 A(18,5,21) 120.4096 calculate D2E/DX2 analytically ! ! A31 A(3,6,5) 107.4366 calculate D2E/DX2 analytically ! ! A32 A(3,6,17) 99.5894 calculate D2E/DX2 analytically ! ! A33 A(5,6,7) 132.6993 calculate D2E/DX2 analytically ! ! A34 A(5,6,17) 106.9849 calculate D2E/DX2 analytically ! ! A35 A(5,6,20) 125.9818 calculate D2E/DX2 analytically ! ! A36 A(7,6,17) 89.6276 calculate D2E/DX2 analytically ! ! A37 A(7,6,20) 74.6756 calculate D2E/DX2 analytically ! ! A38 A(17,6,20) 120.4103 calculate D2E/DX2 analytically ! ! A39 A(3,9,10) 110.2472 calculate D2E/DX2 analytically ! ! A40 A(3,9,11) 107.315 calculate D2E/DX2 analytically ! ! A41 A(3,9,12) 113.5165 calculate D2E/DX2 analytically ! ! A42 A(10,9,11) 106.2848 calculate D2E/DX2 analytically ! ! A43 A(10,9,12) 110.025 calculate D2E/DX2 analytically ! ! A44 A(11,9,12) 109.1572 calculate D2E/DX2 analytically ! ! A45 A(2,12,9) 113.5173 calculate D2E/DX2 analytically ! ! A46 A(2,12,13) 110.2451 calculate D2E/DX2 analytically ! ! A47 A(2,12,14) 107.3148 calculate D2E/DX2 analytically ! ! A48 A(9,12,13) 110.0257 calculate D2E/DX2 analytically ! ! A49 A(9,12,14) 109.1565 calculate D2E/DX2 analytically ! ! A50 A(13,12,14) 106.2865 calculate D2E/DX2 analytically ! ! A51 A(6,17,19) 109.0487 calculate D2E/DX2 analytically ! ! A52 A(6,17,22) 134.851 calculate D2E/DX2 analytically ! ! A53 A(19,17,22) 116.1001 calculate D2E/DX2 analytically ! ! A54 A(5,18,19) 109.0491 calculate D2E/DX2 analytically ! ! A55 A(5,18,23) 134.8509 calculate D2E/DX2 analytically ! ! A56 A(19,18,23) 116.0999 calculate D2E/DX2 analytically ! ! A57 A(17,19,18) 107.9198 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -68.5482 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) -168.9672 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) 34.3609 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,21) -93.549 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,5) 101.7607 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,8) 1.3418 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,12) -155.3302 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,21) 76.7599 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0004 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,16) 170.3457 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,3) -170.3468 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,16) -0.0008 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 59.3656 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,18) 170.6911 calculate D2E/DX2 analytically ! ! D15 D(12,2,5,6) -61.4007 calculate D2E/DX2 analytically ! ! D16 D(12,2,5,18) 49.9247 calculate D2E/DX2 analytically ! ! D17 D(1,2,12,9) -32.882 calculate D2E/DX2 analytically ! ! D18 D(1,2,12,13) -156.8378 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,14) 87.8168 calculate D2E/DX2 analytically ! ! D20 D(5,2,12,9) 65.9919 calculate D2E/DX2 analytically ! ! D21 D(5,2,12,13) -57.9638 calculate D2E/DX2 analytically ! ! D22 D(5,2,12,14) -173.3093 calculate D2E/DX2 analytically ! ! D23 D(8,2,12,9) 169.4038 calculate D2E/DX2 analytically ! ! D24 D(8,2,12,13) 45.4481 calculate D2E/DX2 analytically ! ! D25 D(8,2,12,14) -69.8973 calculate D2E/DX2 analytically ! ! D26 D(21,2,12,9) 71.1498 calculate D2E/DX2 analytically ! ! D27 D(21,2,12,13) -52.806 calculate D2E/DX2 analytically ! ! D28 D(21,2,12,14) -168.1514 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 68.5503 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,16) -101.7582 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,1) 168.9694 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,16) -1.339 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,1) -34.3598 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,16) 155.3318 calculate D2E/DX2 analytically ! ! D35 D(20,3,4,1) 93.5499 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,16) -76.7586 calculate D2E/DX2 analytically ! ! D37 D(4,3,6,5) -59.3688 calculate D2E/DX2 analytically ! ! D38 D(4,3,6,17) -170.6898 calculate D2E/DX2 analytically ! ! D39 D(9,3,6,5) 61.3992 calculate D2E/DX2 analytically ! ! D40 D(9,3,6,17) -49.9218 calculate D2E/DX2 analytically ! ! D41 D(4,3,9,10) 156.8345 calculate D2E/DX2 analytically ! ! D42 D(4,3,9,11) -87.8209 calculate D2E/DX2 analytically ! ! D43 D(4,3,9,12) 32.8785 calculate D2E/DX2 analytically ! ! D44 D(6,3,9,10) 57.96 calculate D2E/DX2 analytically ! ! D45 D(6,3,9,11) 173.3047 calculate D2E/DX2 analytically ! ! D46 D(6,3,9,12) -65.9959 calculate D2E/DX2 analytically ! ! D47 D(7,3,9,10) -45.4535 calculate D2E/DX2 analytically ! ! D48 D(7,3,9,11) 69.8911 calculate D2E/DX2 analytically ! ! D49 D(7,3,9,12) -169.4095 calculate D2E/DX2 analytically ! ! D50 D(20,3,9,10) 52.8018 calculate D2E/DX2 analytically ! ! D51 D(20,3,9,11) 168.1464 calculate D2E/DX2 analytically ! ! D52 D(20,3,9,12) -71.1542 calculate D2E/DX2 analytically ! ! D53 D(2,5,6,3) 0.0018 calculate D2E/DX2 analytically ! ! D54 D(2,5,6,7) 0.354 calculate D2E/DX2 analytically ! ! D55 D(2,5,6,17) 106.1731 calculate D2E/DX2 analytically ! ! D56 D(2,5,6,20) -102.6826 calculate D2E/DX2 analytically ! ! D57 D(8,5,6,3) -0.3503 calculate D2E/DX2 analytically ! ! D58 D(8,5,6,7) 0.0018 calculate D2E/DX2 analytically ! ! D59 D(8,5,6,17) 105.8209 calculate D2E/DX2 analytically ! ! D60 D(8,5,6,20) -103.0348 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,3) -106.17 calculate D2E/DX2 analytically ! ! D62 D(18,5,6,7) -105.8178 calculate D2E/DX2 analytically ! ! D63 D(18,5,6,17) 0.0013 calculate D2E/DX2 analytically ! ! D64 D(18,5,6,20) 151.1456 calculate D2E/DX2 analytically ! ! D65 D(21,5,6,3) 102.6832 calculate D2E/DX2 analytically ! ! D66 D(21,5,6,7) 103.0353 calculate D2E/DX2 analytically ! ! D67 D(21,5,6,17) -151.1456 calculate D2E/DX2 analytically ! ! D68 D(21,5,6,20) -0.0013 calculate D2E/DX2 analytically ! ! D69 D(2,5,18,19) -111.1135 calculate D2E/DX2 analytically ! ! D70 D(2,5,18,23) 69.0543 calculate D2E/DX2 analytically ! ! D71 D(6,5,18,19) 0.5674 calculate D2E/DX2 analytically ! ! D72 D(6,5,18,23) -179.2648 calculate D2E/DX2 analytically ! ! D73 D(8,5,18,19) -134.4369 calculate D2E/DX2 analytically ! ! D74 D(8,5,18,23) 45.7309 calculate D2E/DX2 analytically ! ! D75 D(21,5,18,19) 153.6442 calculate D2E/DX2 analytically ! ! D76 D(21,5,18,23) -26.188 calculate D2E/DX2 analytically ! ! D77 D(3,6,17,19) 111.1067 calculate D2E/DX2 analytically ! ! D78 D(3,6,17,22) -69.0593 calculate D2E/DX2 analytically ! ! D79 D(5,6,17,19) -0.5696 calculate D2E/DX2 analytically ! ! D80 D(5,6,17,22) 179.2644 calculate D2E/DX2 analytically ! ! D81 D(7,6,17,19) 134.4306 calculate D2E/DX2 analytically ! ! D82 D(7,6,17,22) -45.7354 calculate D2E/DX2 analytically ! ! D83 D(20,6,17,19) -153.6446 calculate D2E/DX2 analytically ! ! D84 D(20,6,17,22) 26.1894 calculate D2E/DX2 analytically ! ! D85 D(3,9,12,2) 0.0023 calculate D2E/DX2 analytically ! ! D86 D(3,9,12,13) 124.0773 calculate D2E/DX2 analytically ! ! D87 D(3,9,12,14) -119.653 calculate D2E/DX2 analytically ! ! D88 D(10,9,12,2) -124.0744 calculate D2E/DX2 analytically ! ! D89 D(10,9,12,13) 0.0006 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,14) 116.2704 calculate D2E/DX2 analytically ! ! D91 D(11,9,12,2) 119.6578 calculate D2E/DX2 analytically ! ! D92 D(11,9,12,13) -116.2672 calculate D2E/DX2 analytically ! ! D93 D(11,9,12,14) 0.0026 calculate D2E/DX2 analytically ! ! D94 D(6,17,19,18) 0.9245 calculate D2E/DX2 analytically ! ! D95 D(22,17,19,18) -178.9444 calculate D2E/DX2 analytically ! ! D96 D(5,18,19,17) -0.9237 calculate D2E/DX2 analytically ! ! D97 D(23,18,19,17) 178.9438 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 6 0 0.816077 -0.681423 1.289317 2 6 0 1.158595 -1.330571 0.103749 3 6 0 1.191277 1.380065 0.131574 4 6 0 0.832912 0.715164 1.303647 5 6 0 -0.634991 -0.648003 -0.910019 6 6 0 -0.618039 0.761926 -0.895533 7 1 0 1.045467 2.468745 0.039452 8 1 0 0.986602 -2.413282 -0.010732 9 6 0 2.213094 0.782529 -0.772977 10 1 0 2.088215 1.179682 -1.817051 11 1 0 3.221959 1.136363 -0.419080 12 6 0 2.194768 -0.739367 -0.788579 13 1 0 2.060632 -1.111925 -1.840542 14 1 0 3.194723 -1.124555 -0.442212 15 1 0 0.390537 -1.241337 2.134470 16 1 0 0.420768 1.267701 2.160217 17 6 0 -0.283898 1.206886 -2.275815 18 6 0 -0.311292 -1.072498 -2.299150 19 8 0 -0.093093 0.072961 -3.091211 20 1 0 -1.204361 1.404179 -0.234129 21 1 0 -1.236752 -1.289401 -0.261770 22 8 0 -0.149895 2.289961 -2.822345 23 8 0 -0.203231 -2.147063 -2.867771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.393925 2.710976 0.000000 4 C 1.396762 2.393921 1.394372 0.000000 5 C 2.635108 2.170386 2.921169 2.985512 0.000000 6 C 2.985551 2.921222 2.170407 2.635116 1.410106 7 H 3.396813 3.801543 1.102257 2.172190 3.665999 8 H 2.172220 1.102248 3.801529 3.396820 2.560174 9 C 2.889268 2.519088 1.489756 2.494355 3.190108 10 H 3.838173 3.294698 2.154482 3.395632 3.402791 11 H 3.465723 3.258310 2.118084 2.975355 4.277972 12 C 2.494354 1.489774 2.519061 2.889242 2.833837 13 H 3.395625 2.154471 3.294698 3.838160 2.889201 14 H 2.975318 2.118096 3.258243 3.465651 3.887499 15 H 1.099487 2.172948 3.394780 2.171143 3.266905 16 H 2.171133 3.394770 2.172948 1.099487 3.769734 17 C 4.181606 3.765873 2.828720 3.781746 2.330081 18 C 3.781666 2.828620 3.765793 4.181517 1.488174 19 O 4.537037 3.707343 3.707353 4.537034 2.360304 20 H 3.279145 3.629956 2.423510 2.643857 2.234382 21 H 2.643788 2.423425 3.629889 3.279074 1.092582 22 O 5.164106 4.835538 3.369316 4.524346 3.538918 23 O 4.524210 3.369149 4.835427 5.163978 2.503276 6 7 8 9 10 6 C 0.000000 7 H 2.560210 0.000000 8 H 3.666018 4.882639 0.000000 9 C 2.833859 2.206064 3.506922 0.000000 10 H 2.889208 2.489098 4.169620 1.124018 0.000000 11 H 3.887518 2.592799 4.214682 1.126166 1.800438 12 C 3.190173 3.506923 2.206061 1.522086 2.179876 13 H 3.402887 4.169668 2.489031 2.179884 2.291893 14 H 4.278021 4.214629 2.592835 2.170246 2.902421 15 H 3.769776 4.310771 2.516076 3.983842 4.935379 16 H 3.266884 2.516029 4.310779 3.471520 4.313559 17 C 1.488226 2.952958 4.455377 2.945093 2.416221 18 C 2.330096 4.455362 2.952810 3.484659 3.326014 19 O 2.360347 4.103309 4.103229 3.346071 2.757973 20 H 1.092574 2.503972 4.407180 3.515083 3.660205 21 H 2.234369 4.407144 2.503883 4.056558 4.423876 22 O 2.503328 3.106564 5.596185 3.472173 2.693042 23 O 3.538928 5.596148 3.106324 4.336969 4.173964 11 12 13 14 15 11 H 0.000000 12 C 2.170256 0.000000 13 H 2.902418 1.124018 0.000000 14 H 2.261200 1.126165 1.800457 0.000000 15 H 4.493443 3.471519 4.313547 3.810038 0.000000 16 H 3.810078 3.983817 4.935367 4.493368 2.509352 17 C 3.967805 3.484761 3.326135 4.571490 5.089133 18 C 4.571388 2.945019 2.416175 3.967753 4.491999 19 O 4.388699 3.346087 2.758018 4.388732 5.410085 20 H 4.438271 4.056635 4.423972 5.078360 3.892650 21 H 5.078305 3.515025 3.660159 4.438209 2.896955 22 O 4.298357 4.337105 4.174111 5.339515 6.110005 23 O 5.339373 3.472039 2.692915 4.298250 5.118136 16 17 18 19 20 16 H 0.000000 17 C 4.492063 0.000000 18 C 5.089046 2.279668 0.000000 19 O 5.410078 1.409632 1.409626 0.000000 20 H 2.896992 2.248257 3.346014 3.342151 0.000000 21 H 3.892578 3.346006 2.248208 3.342113 2.693917 22 O 5.118261 1.220534 3.406745 2.233966 2.931787 23 O 6.109881 3.406742 1.220532 2.233957 4.533173 21 22 23 21 H 0.000000 22 O 4.533171 0.000000 23 O 2.931721 4.437577 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306677 0.698270 -0.663495 2 6 0 1.370681 1.355438 0.134206 3 6 0 1.370566 -1.355538 0.134282 4 6 0 2.306610 -0.698492 -0.663455 5 6 0 -0.292045 0.705019 -1.099841 6 6 0 -0.292111 -0.705087 -1.099850 7 1 0 1.211736 -2.441374 0.030826 8 1 0 1.211878 2.441265 0.030713 9 6 0 0.965759 -0.761057 1.438927 10 1 0 -0.045056 -1.145888 1.744826 11 1 0 1.692672 -1.130650 2.215617 12 6 0 0.965852 0.761029 1.438897 13 1 0 -0.044910 1.146006 1.744791 14 1 0 1.692847 1.130550 2.215544 15 1 0 2.915127 1.254524 -1.390985 16 1 0 2.915004 -1.254829 -1.390930 17 6 0 -1.425177 -1.139780 -0.238442 18 6 0 -1.424986 1.139888 -0.238451 19 8 0 -2.077210 0.000114 0.273960 20 1 0 0.066051 -1.347017 -1.908159 21 1 0 0.066207 1.346899 -1.908160 22 8 0 -1.886109 -2.218696 0.097987 23 8 0 -1.885745 2.218881 0.097960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200768 0.8808666 0.6754185 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 470.5606460498 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: chk.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=899367. SCF Done: E(RAM1) = -0.504198479384E-01 A.U. after 2 cycles Convg = 0.7425D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080723 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148964 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.205203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205170 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.861893 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892505 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897099 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.892504 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677295 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677282 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264550 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829377 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829381 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263251 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken atomic charges: 1 1 C -0.148968 2 C -0.080720 3 C -0.080723 4 C -0.148964 5 C -0.205203 6 C -0.205170 7 H 0.138107 8 H 0.138113 9 C -0.151510 10 H 0.107495 11 H 0.102901 12 C -0.151514 13 H 0.107496 14 H 0.102900 15 H 0.140077 16 H 0.140076 17 C 0.322705 18 C 0.322718 19 O -0.264550 20 H 0.170623 21 H 0.170619 22 O -0.263251 23 O -0.263258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008891 2 C 0.057392 3 C 0.057385 4 C -0.008888 5 C -0.034584 6 C -0.034548 9 C 0.058886 12 C 0.058882 17 C 0.322705 18 C 0.322718 19 O -0.264550 22 O -0.263251 23 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157085 2 C -0.119454 3 C -0.119453 4 C -0.157071 5 C -0.136104 6 C -0.136027 7 H 0.098358 8 H 0.098363 9 C -0.063178 10 H 0.057113 11 H 0.058142 12 C -0.063167 13 H 0.057112 14 H 0.058140 15 H 0.140654 16 H 0.140652 17 C 1.155009 18 C 1.155025 19 O -0.819624 20 H 0.094449 21 H 0.094451 22 O -0.718165 23 O -0.718158 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016431 2 C -0.021091 3 C -0.021095 4 C -0.016420 5 C -0.041653 6 C -0.041578 7 H 0.000000 8 H 0.000000 9 C 0.052077 10 H 0.000000 11 H 0.000000 12 C 0.052085 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C 1.155009 18 C 1.155025 19 O -0.819624 20 H 0.000000 21 H 0.000000 22 O -0.718165 23 O -0.718158 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2718 Y= -0.0004 Z= -1.7788 Tot= 5.5638 N-N= 4.705606460498D+02 E-N=-8.432727634201D+02 KE=-4.715048975919D+01 Exact polarizability: 112.808 0.002 122.737 -7.070 0.000 70.264 Approx polarizability: 87.613 0.003 117.866 -8.108 0.000 51.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1898 -1.3780 -1.1901 -0.0047 0.2799 1.0469 Low frequencies --- 2.2841 60.8620 123.8697 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1898 60.8620 123.8697 Red. masses -- 7.0435 4.4894 7.1644 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8936 0.5532 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 6 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 7 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 8 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 9 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 10 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 11 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 12 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 13 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 15 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 16 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 17 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 21 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2205 167.4857 218.9283 Red. masses -- 8.3667 14.3987 4.4347 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1507 0.3662 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 6 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 9 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 10 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 11 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 12 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 13 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 14 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 15 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 16 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 17 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 19 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 20 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 21 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 7 8 9 A A A Frequencies -- 234.7601 257.8567 359.4530 Red. masses -- 3.8326 1.9108 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3487 0.1317 2.8087 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 5 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 6 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 7 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 8 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 9 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 10 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 11 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 12 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 13 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.28 0.20 0.00 0.24 14 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 15 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 16 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 17 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 18 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 19 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 20 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 21 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 22 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 23 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6190 446.5997 500.8203 Red. masses -- 11.0336 7.0439 2.1240 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5831 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 2 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 3 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 5 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 6 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 7 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 8 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 9 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 10 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 11 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 12 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 13 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 14 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 15 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 16 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 17 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 19 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 20 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 21 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 22 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 23 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 13 14 15 A A A Frequencies -- 554.9121 581.9294 601.5120 Red. masses -- 6.2301 5.5739 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4589 0.4700 1.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 -0.14 0.02 0.16 2 6 -0.01 0.00 0.03 0.10 0.07 -0.12 -0.03 0.31 -0.04 3 6 0.01 0.00 -0.03 -0.10 0.07 0.12 -0.03 -0.31 -0.04 4 6 0.05 -0.02 0.00 -0.12 0.18 0.16 -0.14 -0.02 0.16 5 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 0.04 -0.01 0.04 6 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 0.04 0.01 0.04 7 1 0.01 -0.01 0.02 0.01 0.07 -0.10 -0.03 -0.30 -0.06 8 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 -0.03 0.30 -0.06 9 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 0.05 -0.03 -0.18 10 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 0.12 0.02 0.08 11 1 0.05 0.05 -0.07 0.01 -0.14 0.19 0.22 0.13 -0.24 12 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 0.05 0.03 -0.18 13 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 0.12 -0.02 0.08 14 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 0.22 -0.13 -0.24 15 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 0.03 -0.19 0.13 16 1 0.15 0.00 0.08 -0.19 0.03 0.21 0.03 0.19 0.13 17 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 0.09 0.00 0.09 18 6 0.23 0.13 -0.06 0.07 0.01 0.03 0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 0.02 0.00 -0.02 0.00 -0.07 20 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 0.03 0.00 0.04 21 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 0.03 0.00 0.04 22 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 -0.02 0.01 -0.02 23 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2366 698.0968 734.5365 Red. masses -- 6.7829 12.1762 6.0656 Frc consts -- 1.8167 3.4962 1.9282 IR Inten -- 9.2683 0.8735 4.8196 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 3 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 4 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 5 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 6 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 7 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 8 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 9 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 10 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 12 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 13 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 15 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 16 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 17 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 18 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 19 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 20 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 21 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 22 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 23 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 19 20 21 A A A Frequencies -- 771.5530 802.3451 819.7786 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5737 72.0904 0.3767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 5 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 6 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 7 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 8 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 9 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 10 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 11 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 13 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 14 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 15 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 16 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.03 -0.04 17 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 20 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 21 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5892 891.9304 971.0804 Red. masses -- 1.5091 1.1532 1.4851 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2851 13.6392 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 3 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 5 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 6 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 7 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 8 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 0.18 -0.01 0.15 9 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 10 1 0.03 0.03 0.11 0.04 -0.08 0.07 0.02 0.02 0.05 11 1 0.14 0.03 -0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 12 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 13 1 -0.03 0.03 -0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 14 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 15 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 16 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 17 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 18 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 21 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7635 984.8492 996.8609 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0541 2.7322 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 3 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 5 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 6 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 7 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 8 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 9 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 10 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 11 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 12 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 13 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 14 1 0.03 -0.15 0.06 -0.03 0.01 0.04 -0.08 -0.14 0.13 15 1 0.20 0.00 0.14 0.41 0.04 0.39 0.02 -0.11 0.11 16 1 0.20 0.00 0.13 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 17 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 18 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 19 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 21 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.29 -0.11 -0.22 22 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1460 1063.8537 1068.9930 Red. masses -- 1.6384 2.0733 2.1179 Frc consts -- 1.0829 1.3825 1.4259 IR Inten -- 0.0555 1.9135 19.0174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 5 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 6 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 7 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 8 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 9 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 10 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 11 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.04 -0.02 12 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 13 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 14 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 15 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 16 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 17 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 18 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 19 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 20 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 21 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9781 1099.5803 1101.8393 Red. masses -- 1.1741 5.1246 1.6995 Frc consts -- 0.8310 3.6506 1.2156 IR Inten -- 3.2045 2.8667 9.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 2 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 5 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 6 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.03 0.02 -0.01 7 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 8 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 9 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 10 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 11 1 0.01 -0.11 -0.05 0.00 0.10 0.04 -0.12 0.17 0.27 12 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 13 1 -0.02 -0.03 0.03 0.01 0.00 0.00 0.07 0.26 -0.12 14 1 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 15 1 -0.01 0.00 -0.01 0.02 0.03 0.02 -0.15 0.36 0.20 16 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 17 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 18 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 19 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 20 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 21 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 22 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 23 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6155 1167.4988 1182.3602 Red. masses -- 1.1602 1.1565 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3481 3.2312 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 3 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 8 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 9 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 10 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 11 1 -0.09 0.39 0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 12 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 13 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 14 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 15 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 16 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 17 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 21 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.7070 1203.0933 1208.2750 Red. masses -- 1.4776 1.5013 2.0275 Frc consts -- 1.2509 1.2804 1.7439 IR Inten -- 92.0588 0.8586 162.7174 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 5 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 6 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 7 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 8 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.01 -0.42 9 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 10 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 11 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 12 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 13 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 14 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 15 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 16 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 17 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 18 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 21 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 22 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7553 1303.9792 1335.8913 Red. masses -- 1.1072 2.6343 1.3208 Frc consts -- 1.0075 2.6391 1.3887 IR Inten -- 3.2017 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 6 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 7 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 8 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 9 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 10 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 11 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 13 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 14 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 15 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 16 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 17 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5286 1401.5471 1409.4111 Red. masses -- 8.1504 1.1166 3.5022 Frc consts -- 9.2985 1.2923 4.0989 IR Inten -- 220.4239 5.3851 1.5311 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 5 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 8 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 9 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 10 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 11 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 12 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 13 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 14 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 15 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 16 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 17 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 21 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2029 1442.3927 1470.7407 Red. masses -- 1.1211 2.2876 6.0532 Frc consts -- 1.3230 2.8041 7.7145 IR Inten -- 3.2374 2.8746 95.6482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 2 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 3 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 4 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 7 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 8 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 9 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 10 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 11 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 12 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 13 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 14 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 15 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 16 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 17 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 21 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1372 1665.6998 1691.7725 Red. masses -- 4.5784 9.5867 8.3909 Frc consts -- 6.4319 15.6717 14.1496 IR Inten -- 1.9070 14.3346 17.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 5 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 6 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 7 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 8 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 9 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 10 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 11 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 12 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 13 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 14 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 15 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 16 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 21 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6497 2176.0256 2980.7329 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1408 35.9079 5.6898 IR Inten -- 632.3764 202.3322 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 6 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 10 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 11 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4074 3071.9411 3073.1785 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0991 11.7109 4.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 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 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 10 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 11 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 12 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 13 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.17 0.13 14 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1836 3166.3530 3186.6610 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.6718 4.7026 32.5154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 3 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 5 6 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 1 0.11 0.70 0.07 -0.10 -0.66 -0.07 -0.02 -0.11 -0.01 8 1 -0.10 0.67 -0.07 -0.11 0.69 -0.07 0.02 -0.11 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 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 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 16 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8606 3224.5032 3230.5996 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2501 46.3266 82.8228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 6 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 7 1 -0.02 -0.14 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 8 1 -0.02 0.14 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 0.35 -0.45 0.00 0.00 0.00 0.01 0.01 -0.01 16 1 0.38 -0.35 -0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 0.02 -0.24 0.41 0.52 0.24 -0.42 -0.52 21 1 -0.01 -0.02 0.02 0.24 0.42 -0.52 0.23 0.41 -0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.202942048.824632672.03407 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.5 (Joules/Mol) 116.27786 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.22 200.31 240.97 314.99 (Kelvin) 337.77 371.00 517.17 562.01 642.56 720.57 798.39 837.27 865.44 970.07 1004.40 1056.83 1110.09 1154.39 1179.48 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.05 1585.30 1669.86 1679.77 1701.15 1724.67 1730.98 1738.44 1788.05 1876.13 1922.05 2002.10 2016.51 2027.83 2036.16 2075.28 2116.07 2221.67 2396.57 2434.08 3019.49 3130.81 4288.60 4321.23 4419.83 4421.61 4553.99 4555.67 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165069D-68 -68.782334 -158.377177 Total V=0 0.281724D+17 16.449824 37.877120 Vib (Bot) 0.173507D-82 -82.760684 -190.563516 Vib (Bot) 1 0.339262D+01 0.530536 1.221604 Vib (Bot) 2 0.164828D+01 0.217030 0.499730 Vib (Bot) 3 0.146084D+01 0.164602 0.379009 Vib (Bot) 4 0.120422D+01 0.080707 0.185835 Vib (Bot) 5 0.903914D+00 -0.043873 -0.101021 Vib (Bot) 6 0.837215D+00 -0.077163 -0.177674 Vib (Bot) 7 0.754046D+00 -0.122602 -0.282302 Vib (Bot) 8 0.510101D+00 -0.292344 -0.673146 Vib (Bot) 9 0.459403D+00 -0.337806 -0.777827 Vib (Bot) 10 0.385042D+00 -0.414492 -0.954403 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281471D+00 -0.550566 -1.267726 Vib (Bot) 13 0.261351D+00 -0.582777 -1.341893 Vib (Bot) 14 0.247855D+00 -0.605803 -1.394913 Vib (V=0) 0.296125D+03 2.471475 5.690781 Vib (V=0) 1 0.392927D+01 0.594312 1.368454 Vib (V=0) 2 0.222244D+01 0.346831 0.798608 Vib (V=0) 3 0.204403D+01 0.310488 0.714925 Vib (V=0) 4 0.180390D+01 0.256212 0.589951 Vib (V=0) 5 0.153299D+01 0.185538 0.427218 Vib (V=0) 6 0.147516D+01 0.168838 0.388764 Vib (V=0) 7 0.140476D+01 0.147601 0.339864 Vib (V=0) 8 0.121429D+01 0.084321 0.194155 Vib (V=0) 9 0.117901D+01 0.071517 0.164673 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030916 0.071187 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001492 0.000000577 -0.000002629 2 6 0.000009614 0.000001809 -0.000001968 3 6 -0.000003378 0.000016227 0.000002107 4 6 -0.000002874 -0.000006050 0.000002508 5 6 -0.000007504 -0.000007135 0.000019626 6 6 0.000009524 0.000007669 -0.000025081 7 1 0.000000733 -0.000004215 -0.000003732 8 1 0.000000137 -0.000000491 -0.000000221 9 6 0.000000998 -0.000006385 -0.000001973 10 1 -0.000001058 0.000000756 0.000000619 11 1 0.000000268 -0.000001495 0.000000551 12 6 -0.000005085 -0.000000122 0.000004105 13 1 0.000002483 0.000000556 0.000000303 14 1 -0.000000364 -0.000000152 -0.000000705 15 1 -0.000000018 0.000000519 0.000000190 16 1 0.000000933 0.000000562 0.000000076 17 6 -0.000003094 -0.000014083 0.000025173 18 6 -0.000003353 0.000012061 0.000000898 19 8 0.000004368 0.000007474 -0.000019515 20 1 0.000000736 0.000000744 0.000000916 21 1 -0.000000689 0.000001155 -0.000000556 22 8 -0.000001655 -0.000004841 0.000002763 23 8 0.000000770 -0.000005140 -0.000003456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025173 RMS 0.000006995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020365 RMS 0.000002804 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 --- -0.04717 0.00142 0.00279 0.00658 0.00674 Eigenvalues --- 0.00888 0.00984 0.00993 0.01199 0.01309 Eigenvalues --- 0.01395 0.01419 0.01774 0.02098 0.02399 Eigenvalues --- 0.02551 0.02690 0.03116 0.03162 0.03338 Eigenvalues --- 0.03493 0.03586 0.05135 0.05521 0.06448 Eigenvalues --- 0.06528 0.07069 0.07150 0.07523 0.07630 Eigenvalues --- 0.08622 0.10769 0.10933 0.11174 0.11338 Eigenvalues --- 0.12984 0.13877 0.16684 0.16758 0.24804 Eigenvalues --- 0.27984 0.28677 0.30466 0.31141 0.31424 Eigenvalues --- 0.31433 0.31635 0.32955 0.34373 0.34606 Eigenvalues --- 0.36239 0.36402 0.38596 0.38782 0.39819 Eigenvalues --- 0.40102 0.43356 0.49664 0.53343 0.59061 Eigenvalues --- 0.67050 1.17543 1.18485 Eigenvectors required to have negative eigenvalues: R9 R4 R15 R18 R12 1 0.42680 0.42679 0.24497 0.24497 0.17444 R7 D67 D64 D75 D83 1 0.17441 -0.15350 0.15350 0.12868 -0.12868 Angle between quadratic step and forces= 62.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.10144 0.00000 0.00000 0.00002 0.00002 4.10145 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 2.81527 0.00000 0.00000 -0.00002 -0.00002 2.81524 R7 4.57961 0.00000 0.00000 0.00008 0.00008 4.57969 R8 2.63498 0.00000 0.00000 0.00001 0.00001 2.63499 R9 4.10147 0.00000 0.00000 -0.00002 -0.00002 4.10145 R10 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08295 R11 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R12 4.57977 0.00000 0.00000 -0.00008 -0.00008 4.57969 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 2.66471 0.00000 0.00000 0.00001 0.00001 2.66472 R15 4.83803 0.00000 0.00000 0.00002 0.00002 4.83805 R16 2.81224 0.00001 0.00000 0.00003 0.00003 2.81227 R17 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R18 4.83810 0.00000 0.00000 -0.00005 -0.00005 4.83805 R19 2.81234 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R20 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R21 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R24 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R25 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R26 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R27 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R28 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R29 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 2.06150 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 1.61855 0.00000 0.00000 -0.00003 -0.00003 1.61852 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A7 1.44802 0.00000 0.00000 -0.00002 -0.00002 1.44800 A8 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A9 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A10 1.41698 0.00000 0.00000 0.00001 0.00001 1.41699 A11 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A12 1.61854 0.00000 0.00000 -0.00002 -0.00002 1.61852 A13 2.10276 0.00000 0.00000 0.00005 0.00005 2.10281 A14 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A15 1.44802 0.00000 0.00000 -0.00002 -0.00002 1.44800 A16 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A17 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A18 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A19 2.20232 0.00000 0.00000 0.00001 0.00001 2.20233 A20 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A21 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A22 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A23 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A24 1.73812 0.00000 0.00000 0.00004 0.00004 1.73816 A25 2.31611 0.00000 0.00000 -0.00003 -0.00003 2.31608 A26 1.86731 -0.00001 0.00000 -0.00004 -0.00004 1.86726 A27 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A28 1.56423 0.00000 0.00000 0.00004 0.00004 1.56427 A29 1.30328 0.00000 0.00000 0.00003 0.00003 1.30331 A30 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A31 1.87512 0.00000 0.00000 0.00004 0.00004 1.87516 A32 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A33 2.31604 0.00000 0.00000 0.00004 0.00004 2.31608 A34 1.86724 0.00000 0.00000 0.00002 0.00002 1.86726 A35 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A36 1.56430 0.00000 0.00000 -0.00003 -0.00003 1.56427 A37 1.30334 0.00000 0.00000 -0.00002 -0.00002 1.30331 A38 2.10156 0.00000 0.00000 0.00000 0.00000 2.10155 A39 1.92418 0.00000 0.00000 -0.00002 -0.00002 1.92416 A40 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A41 1.98124 0.00000 0.00000 0.00002 0.00002 1.98125 A42 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A43 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A44 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A45 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A46 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A47 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A48 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A49 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A50 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A51 1.90326 0.00001 0.00000 0.00004 0.00004 1.90330 A52 2.35359 -0.00001 0.00000 -0.00002 -0.00002 2.35357 A53 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02631 A54 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A55 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A56 2.02633 0.00000 0.00000 -0.00001 -0.00001 2.02631 A57 1.88356 -0.00001 0.00000 -0.00005 -0.00005 1.88351 D1 -1.19639 0.00000 0.00000 -0.00003 -0.00003 -1.19642 D2 -2.94903 0.00000 0.00000 -0.00001 -0.00001 -2.94904 D3 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D4 -1.63274 0.00000 0.00000 -0.00002 -0.00002 -1.63276 D5 1.77606 0.00000 0.00000 -0.00001 -0.00001 1.77605 D6 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D7 -2.71102 0.00000 0.00000 -0.00002 -0.00002 -2.71104 D8 1.33971 0.00000 0.00000 -0.00001 -0.00001 1.33971 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 2.97309 0.00000 0.00000 0.00003 0.00003 2.97312 D11 -2.97311 0.00000 0.00000 -0.00001 -0.00001 -2.97312 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 1.03613 0.00000 0.00000 0.00003 0.00003 1.03615 D14 2.97912 0.00000 0.00000 -0.00002 -0.00002 2.97911 D15 -1.07164 0.00000 0.00000 0.00003 0.00003 -1.07162 D16 0.87135 0.00000 0.00000 -0.00002 -0.00002 0.87134 D17 -0.57390 0.00000 0.00000 0.00005 0.00005 -0.57385 D18 -2.73734 0.00000 0.00000 0.00004 0.00004 -2.73730 D19 1.53269 0.00000 0.00000 0.00005 0.00005 1.53274 D20 1.15178 0.00000 0.00000 0.00002 0.00002 1.15180 D21 -1.01166 0.00000 0.00000 0.00001 0.00001 -1.01165 D22 -3.02482 0.00000 0.00000 0.00003 0.00003 -3.02479 D23 2.95665 0.00000 0.00000 0.00003 0.00003 2.95669 D24 0.79322 0.00000 0.00000 0.00002 0.00002 0.79324 D25 -1.21994 0.00000 0.00000 0.00003 0.00003 -1.21990 D26 1.24180 0.00000 0.00000 0.00002 0.00002 1.24182 D27 -0.92164 0.00000 0.00000 0.00001 0.00001 -0.92163 D28 -2.93480 0.00000 0.00000 0.00002 0.00002 -2.93477 D29 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D30 -1.77601 0.00000 0.00000 -0.00003 -0.00003 -1.77605 D31 2.94907 0.00000 0.00000 -0.00003 -0.00003 2.94904 D32 -0.02337 0.00000 0.00000 -0.00005 -0.00005 -0.02342 D33 -0.59969 0.00000 0.00000 0.00001 0.00001 -0.59968 D34 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D35 1.63275 0.00000 0.00000 0.00000 0.00000 1.63276 D36 -1.33969 0.00000 0.00000 -0.00002 -0.00002 -1.33971 D37 -1.03618 0.00000 0.00000 0.00003 0.00003 -1.03615 D38 -2.97910 0.00000 0.00000 -0.00001 -0.00001 -2.97911 D39 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D40 -0.87130 0.00000 0.00000 -0.00004 -0.00004 -0.87134 D41 2.73728 0.00000 0.00000 0.00002 0.00002 2.73730 D42 -1.53276 0.00000 0.00000 0.00002 0.00002 -1.53274 D43 0.57384 0.00000 0.00000 0.00001 0.00001 0.57385 D44 1.01159 0.00000 0.00000 0.00005 0.00005 1.01165 D45 3.02474 0.00000 0.00000 0.00005 0.00005 3.02479 D46 -1.15185 0.00000 0.00000 0.00004 0.00004 -1.15180 D47 -0.79331 0.00000 0.00000 0.00007 0.00007 -0.79324 D48 1.21983 0.00000 0.00000 0.00008 0.00008 1.21990 D49 -2.95675 0.00000 0.00000 0.00007 0.00007 -2.95669 D50 0.92157 0.00000 0.00000 0.00006 0.00006 0.92163 D51 2.93471 0.00000 0.00000 0.00007 0.00007 2.93477 D52 -1.24187 0.00000 0.00000 0.00006 0.00006 -1.24182 D53 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D54 0.00618 0.00000 0.00000 -0.00002 -0.00002 0.00616 D55 1.85307 0.00000 0.00000 -0.00001 -0.00001 1.85306 D56 -1.79215 0.00000 0.00000 -0.00001 -0.00001 -1.79216 D57 -0.00611 0.00000 0.00000 -0.00004 -0.00004 -0.00616 D58 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D59 1.84692 0.00000 0.00000 -0.00002 -0.00002 1.84690 D60 -1.79830 0.00000 0.00000 -0.00002 -0.00002 -1.79831 D61 -1.85302 0.00000 0.00000 -0.00004 -0.00004 -1.85306 D62 -1.84687 0.00000 0.00000 -0.00003 -0.00003 -1.84690 D63 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D64 2.63799 0.00000 0.00000 -0.00002 -0.00002 2.63797 D65 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D66 1.79831 0.00000 0.00000 0.00001 0.00001 1.79831 D67 -2.63799 0.00000 0.00000 0.00002 0.00002 -2.63797 D68 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D69 -1.93930 0.00000 0.00000 0.00005 0.00005 -1.93924 D70 1.20523 0.00000 0.00000 0.00005 0.00005 1.20527 D71 0.00990 0.00000 0.00000 0.00002 0.00002 0.00992 D72 -3.12876 0.00000 0.00000 0.00001 0.00001 -3.12875 D73 -2.34637 0.00000 0.00000 0.00005 0.00005 -2.34632 D74 0.79815 0.00000 0.00000 0.00004 0.00004 0.79820 D75 2.68160 0.00000 0.00000 -0.00001 -0.00001 2.68159 D76 -0.45707 0.00000 0.00000 -0.00002 -0.00002 -0.45709 D77 1.93918 0.00000 0.00000 0.00007 0.00007 1.93924 D78 -1.20531 0.00000 0.00000 0.00004 0.00004 -1.20527 D79 -0.00994 0.00000 0.00000 0.00002 0.00002 -0.00992 D80 3.12875 0.00000 0.00000 -0.00001 -0.00001 3.12875 D81 2.34626 0.00000 0.00000 0.00006 0.00006 2.34632 D82 -0.79823 0.00000 0.00000 0.00003 0.00003 -0.79820 D83 -2.68160 0.00000 0.00000 0.00002 0.00002 -2.68159 D84 0.45709 0.00000 0.00000 -0.00001 -0.00001 0.45709 D85 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D86 2.16556 0.00000 0.00000 -0.00002 -0.00002 2.16554 D87 -2.08834 0.00000 0.00000 -0.00004 -0.00004 -2.08838 D88 -2.16551 0.00000 0.00000 -0.00003 -0.00003 -2.16554 D89 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D90 2.02930 0.00000 0.00000 -0.00004 -0.00004 2.02927 D91 2.08842 0.00000 0.00000 -0.00004 -0.00004 2.08838 D92 -2.02925 0.00000 0.00000 -0.00002 -0.00002 -2.02927 D93 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D94 0.01614 0.00000 0.00000 0.00000 0.00000 0.01613 D95 -3.12317 0.00000 0.00000 0.00001 0.00001 -3.12316 D96 -0.01612 0.00000 0.00000 -0.00001 -0.00001 -0.01613 D97 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-3.451335D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,5) 2.1704 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4898 -DE/DX = 0.0 ! ! R7 R(2,21) 2.4234 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R9 R(3,6) 2.1704 -DE/DX = 0.0 ! ! R10 R(3,7) 1.1023 -DE/DX = 0.0 ! ! R11 R(3,9) 1.4898 -DE/DX = 0.0 ! ! R12 R(3,20) 2.4235 -DE/DX = 0.0 ! ! R13 R(4,16) 1.0995 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4101 -DE/DX = 0.0 ! ! R15 R(5,8) 2.5602 -DE/DX = 0.0 ! ! R16 R(5,18) 1.4882 -DE/DX = 0.0 ! ! R17 R(5,21) 1.0926 -DE/DX = 0.0 ! ! R18 R(6,7) 2.5602 -DE/DX = 0.0 ! ! R19 R(6,17) 1.4882 -DE/DX = 0.0 ! ! R20 R(6,20) 1.0926 -DE/DX = 0.0 ! ! R21 R(9,10) 1.124 -DE/DX = 0.0 ! ! R22 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R23 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R24 R(12,13) 1.124 -DE/DX = 0.0 ! ! R25 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R26 R(17,19) 1.4096 -DE/DX = 0.0 ! ! R27 R(17,22) 1.2205 -DE/DX = 0.0 ! ! R28 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R29 R(18,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1155 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.7679 -DE/DX = 0.0 ! ! A3 A(4,1,15) 120.3955 -DE/DX = 0.0 ! ! A4 A(1,2,5) 92.7362 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.4824 -DE/DX = 0.0 ! ! A6 A(1,2,12) 119.6945 -DE/DX = 0.0 ! ! A7 A(1,2,21) 82.9656 -DE/DX = 0.0 ! ! A8 A(5,2,12) 99.7993 -DE/DX = 0.0 ! ! A9 A(8,2,12) 115.857 -DE/DX = 0.0 ! ! A10 A(8,2,21) 81.1871 -DE/DX = 0.0 ! ! A11 A(12,2,21) 126.1842 -DE/DX = 0.0 ! ! A12 A(4,3,6) 92.7358 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.4793 -DE/DX = 0.0 ! ! A14 A(4,3,9) 119.6961 -DE/DX = 0.0 ! ! A15 A(4,3,20) 82.9655 -DE/DX = 0.0 ! ! A16 A(6,3,9) 99.8001 -DE/DX = 0.0 ! ! A17 A(7,3,9) 115.858 -DE/DX = 0.0 ! ! A18 A(7,3,20) 81.1876 -DE/DX = 0.0 ! ! A19 A(9,3,20) 126.1837 -DE/DX = 0.0 ! ! A20 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A21 A(1,4,16) 120.3945 -DE/DX = 0.0 ! ! A22 A(3,4,16) 120.7682 -DE/DX = 0.0 ! ! A23 A(2,5,6) 107.4407 -DE/DX = 0.0 ! ! A24 A(2,5,18) 99.587 -DE/DX = 0.0 ! ! A25 A(6,5,8) 132.7036 -DE/DX = 0.0 ! ! A26 A(6,5,18) 106.9888 -DE/DX = 0.0 ! ! A27 A(6,5,21) 125.9799 -DE/DX = 0.0 ! ! A28 A(8,5,18) 89.6236 -DE/DX = 0.0 ! ! A29 A(8,5,21) 74.6726 -DE/DX = 0.0 ! ! A30 A(18,5,21) 120.4096 -DE/DX = 0.0 ! ! A31 A(3,6,5) 107.4366 -DE/DX = 0.0 ! ! A32 A(3,6,17) 99.5894 -DE/DX = 0.0 ! ! A33 A(5,6,7) 132.6993 -DE/DX = 0.0 ! ! A34 A(5,6,17) 106.9849 -DE/DX = 0.0 ! ! A35 A(5,6,20) 125.9818 -DE/DX = 0.0 ! ! A36 A(7,6,17) 89.6276 -DE/DX = 0.0 ! ! A37 A(7,6,20) 74.6756 -DE/DX = 0.0 ! ! A38 A(17,6,20) 120.4103 -DE/DX = 0.0 ! ! A39 A(3,9,10) 110.2472 -DE/DX = 0.0 ! ! A40 A(3,9,11) 107.315 -DE/DX = 0.0 ! ! A41 A(3,9,12) 113.5165 -DE/DX = 0.0 ! ! A42 A(10,9,11) 106.2848 -DE/DX = 0.0 ! ! A43 A(10,9,12) 110.025 -DE/DX = 0.0 ! ! A44 A(11,9,12) 109.1572 -DE/DX = 0.0 ! ! A45 A(2,12,9) 113.5173 -DE/DX = 0.0 ! ! A46 A(2,12,13) 110.2451 -DE/DX = 0.0 ! ! A47 A(2,12,14) 107.3148 -DE/DX = 0.0 ! ! A48 A(9,12,13) 110.0257 -DE/DX = 0.0 ! ! A49 A(9,12,14) 109.1565 -DE/DX = 0.0 ! ! A50 A(13,12,14) 106.2865 -DE/DX = 0.0 ! ! A51 A(6,17,19) 109.0487 -DE/DX = 0.0 ! ! A52 A(6,17,22) 134.851 -DE/DX = 0.0 ! ! A53 A(19,17,22) 116.1001 -DE/DX = 0.0 ! ! A54 A(5,18,19) 109.0491 -DE/DX = 0.0 ! ! A55 A(5,18,23) 134.8509 -DE/DX = 0.0 ! ! A56 A(19,18,23) 116.0999 -DE/DX = 0.0 ! ! A57 A(17,19,18) 107.9198 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -68.5482 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) -168.9672 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) 34.3609 -DE/DX = 0.0 ! ! D4 D(4,1,2,21) -93.549 -DE/DX = 0.0 ! ! D5 D(15,1,2,5) 101.7607 -DE/DX = 0.0 ! ! D6 D(15,1,2,8) 1.3418 -DE/DX = 0.0 ! ! D7 D(15,1,2,12) -155.3302 -DE/DX = 0.0 ! ! D8 D(15,1,2,21) 76.7599 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0004 -DE/DX = 0.0 ! ! D10 D(2,1,4,16) 170.3457 -DE/DX = 0.0 ! ! D11 D(15,1,4,3) -170.3468 -DE/DX = 0.0 ! ! D12 D(15,1,4,16) -0.0008 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 59.3656 -DE/DX = 0.0 ! ! D14 D(1,2,5,18) 170.6911 -DE/DX = 0.0 ! ! D15 D(12,2,5,6) -61.4007 -DE/DX = 0.0 ! ! D16 D(12,2,5,18) 49.9247 -DE/DX = 0.0 ! ! D17 D(1,2,12,9) -32.882 -DE/DX = 0.0 ! ! D18 D(1,2,12,13) -156.8378 -DE/DX = 0.0 ! ! D19 D(1,2,12,14) 87.8168 -DE/DX = 0.0 ! ! D20 D(5,2,12,9) 65.9919 -DE/DX = 0.0 ! ! D21 D(5,2,12,13) -57.9638 -DE/DX = 0.0 ! ! D22 D(5,2,12,14) -173.3093 -DE/DX = 0.0 ! ! D23 D(8,2,12,9) 169.4038 -DE/DX = 0.0 ! ! D24 D(8,2,12,13) 45.4481 -DE/DX = 0.0 ! ! D25 D(8,2,12,14) -69.8973 -DE/DX = 0.0 ! ! D26 D(21,2,12,9) 71.1498 -DE/DX = 0.0 ! ! D27 D(21,2,12,13) -52.806 -DE/DX = 0.0 ! ! D28 D(21,2,12,14) -168.1514 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 68.5503 -DE/DX = 0.0 ! ! D30 D(6,3,4,16) -101.7582 -DE/DX = 0.0 ! ! D31 D(7,3,4,1) 168.9694 -DE/DX = 0.0 ! ! D32 D(7,3,4,16) -1.339 -DE/DX = 0.0 ! ! D33 D(9,3,4,1) -34.3598 -DE/DX = 0.0 ! ! D34 D(9,3,4,16) 155.3318 -DE/DX = 0.0 ! ! D35 D(20,3,4,1) 93.5499 -DE/DX = 0.0 ! ! D36 D(20,3,4,16) -76.7586 -DE/DX = 0.0 ! ! D37 D(4,3,6,5) -59.3688 -DE/DX = 0.0 ! ! D38 D(4,3,6,17) -170.6898 -DE/DX = 0.0 ! ! D39 D(9,3,6,5) 61.3992 -DE/DX = 0.0 ! ! D40 D(9,3,6,17) -49.9218 -DE/DX = 0.0 ! ! D41 D(4,3,9,10) 156.8345 -DE/DX = 0.0 ! ! D42 D(4,3,9,11) -87.8209 -DE/DX = 0.0 ! ! D43 D(4,3,9,12) 32.8785 -DE/DX = 0.0 ! ! D44 D(6,3,9,10) 57.96 -DE/DX = 0.0 ! ! D45 D(6,3,9,11) 173.3047 -DE/DX = 0.0 ! ! D46 D(6,3,9,12) -65.9959 -DE/DX = 0.0 ! ! D47 D(7,3,9,10) -45.4535 -DE/DX = 0.0 ! ! D48 D(7,3,9,11) 69.8911 -DE/DX = 0.0 ! ! D49 D(7,3,9,12) -169.4095 -DE/DX = 0.0 ! ! D50 D(20,3,9,10) 52.8018 -DE/DX = 0.0 ! ! D51 D(20,3,9,11) 168.1464 -DE/DX = 0.0 ! ! D52 D(20,3,9,12) -71.1542 -DE/DX = 0.0 ! ! D53 D(2,5,6,3) 0.0018 -DE/DX = 0.0 ! ! D54 D(2,5,6,7) 0.354 -DE/DX = 0.0 ! ! D55 D(2,5,6,17) 106.1731 -DE/DX = 0.0 ! ! D56 D(2,5,6,20) -102.6826 -DE/DX = 0.0 ! ! D57 D(8,5,6,3) -0.3503 -DE/DX = 0.0 ! ! D58 D(8,5,6,7) 0.0018 -DE/DX = 0.0 ! ! D59 D(8,5,6,17) 105.8209 -DE/DX = 0.0 ! ! D60 D(8,5,6,20) -103.0348 -DE/DX = 0.0 ! ! D61 D(18,5,6,3) -106.17 -DE/DX = 0.0 ! ! D62 D(18,5,6,7) -105.8178 -DE/DX = 0.0 ! ! D63 D(18,5,6,17) 0.0013 -DE/DX = 0.0 ! ! D64 D(18,5,6,20) 151.1456 -DE/DX = 0.0 ! ! D65 D(21,5,6,3) 102.6832 -DE/DX = 0.0 ! ! D66 D(21,5,6,7) 103.0353 -DE/DX = 0.0 ! ! D67 D(21,5,6,17) -151.1456 -DE/DX = 0.0 ! ! D68 D(21,5,6,20) -0.0013 -DE/DX = 0.0 ! ! D69 D(2,5,18,19) -111.1135 -DE/DX = 0.0 ! ! D70 D(2,5,18,23) 69.0543 -DE/DX = 0.0 ! ! D71 D(6,5,18,19) 0.5674 -DE/DX = 0.0 ! ! D72 D(6,5,18,23) -179.2648 -DE/DX = 0.0 ! ! D73 D(8,5,18,19) -134.4369 -DE/DX = 0.0 ! ! D74 D(8,5,18,23) 45.7309 -DE/DX = 0.0 ! ! D75 D(21,5,18,19) 153.6442 -DE/DX = 0.0 ! ! D76 D(21,5,18,23) -26.188 -DE/DX = 0.0 ! ! D77 D(3,6,17,19) 111.1067 -DE/DX = 0.0 ! ! D78 D(3,6,17,22) -69.0593 -DE/DX = 0.0 ! ! D79 D(5,6,17,19) -0.5696 -DE/DX = 0.0 ! ! D80 D(5,6,17,22) 179.2644 -DE/DX = 0.0 ! ! D81 D(7,6,17,19) 134.4306 -DE/DX = 0.0 ! ! D82 D(7,6,17,22) -45.7354 -DE/DX = 0.0 ! ! D83 D(20,6,17,19) -153.6446 -DE/DX = 0.0 ! ! D84 D(20,6,17,22) 26.1894 -DE/DX = 0.0 ! ! D85 D(3,9,12,2) 0.0023 -DE/DX = 0.0 ! ! D86 D(3,9,12,13) 124.0773 -DE/DX = 0.0 ! ! D87 D(3,9,12,14) -119.653 -DE/DX = 0.0 ! ! D88 D(10,9,12,2) -124.0744 -DE/DX = 0.0 ! ! D89 D(10,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D90 D(10,9,12,14) 116.2704 -DE/DX = 0.0 ! ! D91 D(11,9,12,2) 119.6578 -DE/DX = 0.0 ! ! D92 D(11,9,12,13) -116.2672 -DE/DX = 0.0 ! ! D93 D(11,9,12,14) 0.0026 -DE/DX = 0.0 ! ! D94 D(6,17,19,18) 0.9245 -DE/DX = 0.0 ! ! D95 D(22,17,19,18) -178.9444 -DE/DX = 0.0 ! ! D96 D(5,18,19,17) -0.9237 -DE/DX = 0.0 ! ! 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PACK, APRIL 1978 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 00:39:05 2013.