Entering Link 1 = C:\G03W\l1.exe PID= 1716. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 22-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab\New folder (2)\exo_endo\exo_TS_after_pdt_opt.chk ------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g geom=connectivity ------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.7177 -1.03903 -0.39686 O -2.45247 0.10431 -0.06745 C -1.71676 1.24706 -0.39728 C -0.39366 0.87797 -1.02627 C -0.39405 -0.67128 -1.02568 H -0.3622 1.28431 -2.07055 H -0.36277 -1.07847 -2.06964 O -2.25679 -2.10442 -0.147 O -2.25463 2.31295 -0.14699 C 1.42853 -1.39343 0.16767 C 1.42903 1.18538 0.16675 H 1.45672 2.30308 0.15196 H 1.4559 -2.51116 0.15378 C 2.6485 -0.77652 -0.46031 C 2.6488 0.56756 -0.46062 C 1.33432 -0.86615 1.60626 C 1.33419 0.65923 1.60572 H 0.39847 1.05021 2.0826 H 2.20243 1.0484 2.19503 H 0.39894 -1.25698 2.08394 H 2.20299 -1.25473 2.19533 H 3.43877 -1.42094 -0.85412 H 3.4394 1.2114 -0.85473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3984 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5109 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2199 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3985 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5108 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2199 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.121 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(4,12) 2.6159 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.121 calculate D2E/DX2 analytically ! ! R12 R(5,10) 2.2951 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1181 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.5044 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.5351 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.1181 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.5044 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.5351 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.3441 calculate D2E/DX2 analytically ! ! R20 R(14,22) 1.0931 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.0931 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.5254 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.1207 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.1192 calculate D2E/DX2 analytically ! ! R25 R(17,18) 1.1206 calculate D2E/DX2 analytically ! ! R26 R(17,19) 1.1192 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 111.0607 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 115.6964 calculate D2E/DX2 analytically ! ! A3 A(5,1,8) 133.2343 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.6389 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 111.0558 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 115.6973 calculate D2E/DX2 analytically ! ! A7 A(4,3,9) 133.2389 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 104.1182 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 108.8971 calculate D2E/DX2 analytically ! ! A10 A(3,4,11) 117.7538 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 107.3899 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 111.2749 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 98.0322 calculate D2E/DX2 analytically ! ! A14 A(5,4,12) 123.0101 calculate D2E/DX2 analytically ! ! A15 A(6,4,11) 115.5481 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 101.669 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 104.1095 calculate D2E/DX2 analytically ! ! A18 A(1,5,7) 108.8823 calculate D2E/DX2 analytically ! ! A19 A(1,5,10) 113.7492 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 111.277 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 108.3398 calculate D2E/DX2 analytically ! ! A22 A(7,5,10) 110.3516 calculate D2E/DX2 analytically ! ! A23 A(5,10,13) 109.1178 calculate D2E/DX2 analytically ! ! A24 A(5,10,14) 107.3317 calculate D2E/DX2 analytically ! ! A25 A(5,10,16) 109.2969 calculate D2E/DX2 analytically ! ! A26 A(13,10,14) 112.6363 calculate D2E/DX2 analytically ! ! A27 A(13,10,16) 110.886 calculate D2E/DX2 analytically ! ! A28 A(14,10,16) 107.4635 calculate D2E/DX2 analytically ! ! A29 A(4,11,15) 112.8444 calculate D2E/DX2 analytically ! ! A30 A(4,11,17) 114.1577 calculate D2E/DX2 analytically ! ! A31 A(12,11,15) 112.6392 calculate D2E/DX2 analytically ! ! A32 A(12,11,17) 110.8881 calculate D2E/DX2 analytically ! ! A33 A(15,11,17) 107.473 calculate D2E/DX2 analytically ! ! A34 A(10,14,15) 114.2269 calculate D2E/DX2 analytically ! ! A35 A(10,14,22) 119.663 calculate D2E/DX2 analytically ! ! A36 A(15,14,22) 126.106 calculate D2E/DX2 analytically ! ! A37 A(11,15,14) 114.23 calculate D2E/DX2 analytically ! ! A38 A(11,15,23) 119.6626 calculate D2E/DX2 analytically ! ! A39 A(14,15,23) 126.1035 calculate D2E/DX2 analytically ! ! A40 A(10,16,17) 110.0698 calculate D2E/DX2 analytically ! ! A41 A(10,16,20) 109.323 calculate D2E/DX2 analytically ! ! A42 A(10,16,21) 109.0476 calculate D2E/DX2 analytically ! ! A43 A(17,16,20) 110.4159 calculate D2E/DX2 analytically ! ! A44 A(17,16,21) 110.3318 calculate D2E/DX2 analytically ! ! A45 A(20,16,21) 107.602 calculate D2E/DX2 analytically ! ! A46 A(11,17,16) 110.0644 calculate D2E/DX2 analytically ! ! A47 A(11,17,18) 109.3236 calculate D2E/DX2 analytically ! ! A48 A(11,17,19) 109.0546 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 110.4142 calculate D2E/DX2 analytically ! ! A50 A(16,17,19) 110.3329 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 107.6007 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -1.3127 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 179.6107 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 0.7652 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) -118.0129 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,10) 118.4788 calculate D2E/DX2 analytically ! ! D6 D(8,1,5,4) 179.6231 calculate D2E/DX2 analytically ! ! D7 D(8,1,5,7) 60.8449 calculate D2E/DX2 analytically ! ! D8 D(8,1,5,10) -62.6634 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.3283 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.5647 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -0.8037 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) 117.9836 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) -107.971 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) -132.673 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) -179.6991 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,6) -60.9119 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,11) 73.1335 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,12) 48.4315 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,1) 0.0222 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,7) 117.1505 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,10) -121.3641 calculate D2E/DX2 analytically ! ! D22 D(6,4,5,1) -117.1275 calculate D2E/DX2 analytically ! ! D23 D(6,4,5,7) 0.0009 calculate D2E/DX2 analytically ! ! D24 D(6,4,5,10) 121.4862 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,1) 121.383 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,7) -121.4886 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,10) -0.0033 calculate D2E/DX2 analytically ! ! D28 D(12,4,5,1) 122.089 calculate D2E/DX2 analytically ! ! D29 D(12,4,5,7) -120.7826 calculate D2E/DX2 analytically ! ! D30 D(12,4,5,10) 0.7027 calculate D2E/DX2 analytically ! ! D31 D(3,4,11,15) 170.0435 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,17) 46.9478 calculate D2E/DX2 analytically ! ! D33 D(5,4,11,15) 59.3959 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,17) -63.6998 calculate D2E/DX2 analytically ! ! D35 D(6,4,11,15) -58.8725 calculate D2E/DX2 analytically ! ! D36 D(6,4,11,17) 178.0318 calculate D2E/DX2 analytically ! ! D37 D(1,5,10,13) 66.2295 calculate D2E/DX2 analytically ! ! D38 D(1,5,10,14) -171.4337 calculate D2E/DX2 analytically ! ! D39 D(1,5,10,16) -55.1796 calculate D2E/DX2 analytically ! ! D40 D(4,5,10,13) -178.529 calculate D2E/DX2 analytically ! ! D41 D(4,5,10,14) -56.1922 calculate D2E/DX2 analytically ! ! D42 D(4,5,10,16) 60.0619 calculate D2E/DX2 analytically ! ! D43 D(7,5,10,13) -56.4756 calculate D2E/DX2 analytically ! ! D44 D(7,5,10,14) 65.8612 calculate D2E/DX2 analytically ! ! D45 D(7,5,10,16) -177.8847 calculate D2E/DX2 analytically ! ! D46 D(5,10,14,15) 59.88 calculate D2E/DX2 analytically ! ! D47 D(5,10,14,22) -120.8093 calculate D2E/DX2 analytically ! ! D48 D(13,10,14,15) -179.9969 calculate D2E/DX2 analytically ! ! D49 D(13,10,14,22) -0.6862 calculate D2E/DX2 analytically ! ! D50 D(16,10,14,15) -57.5772 calculate D2E/DX2 analytically ! ! D51 D(16,10,14,22) 121.7335 calculate D2E/DX2 analytically ! ! D52 D(5,10,16,17) -61.1092 calculate D2E/DX2 analytically ! ! D53 D(5,10,16,20) 60.3347 calculate D2E/DX2 analytically ! ! D54 D(5,10,16,21) 177.7269 calculate D2E/DX2 analytically ! ! D55 D(13,10,16,17) 178.5584 calculate D2E/DX2 analytically ! ! D56 D(13,10,16,20) -59.9977 calculate D2E/DX2 analytically ! ! D57 D(13,10,16,21) 57.3945 calculate D2E/DX2 analytically ! ! D58 D(14,10,16,17) 55.061 calculate D2E/DX2 analytically ! ! D59 D(14,10,16,20) 176.5049 calculate D2E/DX2 analytically ! ! D60 D(14,10,16,21) -66.1029 calculate D2E/DX2 analytically ! ! D61 D(4,11,15,14) -69.1494 calculate D2E/DX2 analytically ! ! D62 D(4,11,15,23) 111.5289 calculate D2E/DX2 analytically ! ! D63 D(12,11,15,14) -179.9794 calculate D2E/DX2 analytically ! ! D64 D(12,11,15,23) 0.6989 calculate D2E/DX2 analytically ! ! D65 D(17,11,15,14) 57.5898 calculate D2E/DX2 analytically ! ! D66 D(17,11,15,23) -121.7319 calculate D2E/DX2 analytically ! ! D67 D(4,11,17,16) 70.9404 calculate D2E/DX2 analytically ! ! D68 D(4,11,17,18) -50.4983 calculate D2E/DX2 analytically ! ! D69 D(4,11,17,19) -167.8933 calculate D2E/DX2 analytically ! ! D70 D(12,11,17,16) -178.5314 calculate D2E/DX2 analytically ! ! D71 D(12,11,17,18) 60.0298 calculate D2E/DX2 analytically ! ! D72 D(12,11,17,19) -57.3652 calculate D2E/DX2 analytically ! ! D73 D(15,11,17,16) -55.0228 calculate D2E/DX2 analytically ! ! D74 D(15,11,17,18) -176.4615 calculate D2E/DX2 analytically ! ! D75 D(15,11,17,19) 66.1435 calculate D2E/DX2 analytically ! ! D76 D(10,14,15,11) -0.0134 calculate D2E/DX2 analytically ! ! D77 D(10,14,15,23) 179.2571 calculate D2E/DX2 analytically ! ! D78 D(22,14,15,11) -179.272 calculate D2E/DX2 analytically ! ! D79 D(22,14,15,23) -0.0015 calculate D2E/DX2 analytically ! ! D80 D(10,16,17,11) -0.0286 calculate D2E/DX2 analytically ! ! D81 D(10,16,17,18) 120.757 calculate D2E/DX2 analytically ! ! D82 D(10,16,17,19) -120.4268 calculate D2E/DX2 analytically ! ! D83 D(20,16,17,11) -120.8182 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,18) -0.0325 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,19) 118.7837 calculate D2E/DX2 analytically ! ! D86 D(21,16,17,11) 120.3636 calculate D2E/DX2 analytically ! ! D87 D(21,16,17,18) -118.8507 calculate D2E/DX2 analytically ! ! D88 D(21,16,17,19) -0.0345 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -1.717705 -1.039026 -0.396862 2 8 0 -2.452471 0.104311 -0.067451 3 6 0 -1.716759 1.247057 -0.397282 4 6 0 -0.393660 0.877975 -1.026269 5 6 0 -0.394047 -0.671283 -1.025680 6 1 0 -0.362198 1.284315 -2.070551 7 1 0 -0.362773 -1.078473 -2.069641 8 8 0 -2.256793 -2.104420 -0.146996 9 8 0 -2.254633 2.312946 -0.146989 10 6 0 1.428532 -1.393434 0.167671 11 6 0 1.429035 1.185377 0.166747 12 1 0 1.456720 2.303081 0.151956 13 1 0 1.455901 -2.511160 0.153779 14 6 0 2.648501 -0.776518 -0.460306 15 6 0 2.648805 0.567561 -0.460621 16 6 0 1.334321 -0.866146 1.606264 17 6 0 1.334191 0.659229 1.605722 18 1 0 0.398468 1.050206 2.082597 19 1 0 2.202427 1.048399 2.195025 20 1 0 0.398942 -1.256976 2.083944 21 1 0 2.202987 -1.254730 2.195326 22 1 0 3.438770 -1.420940 -0.854120 23 1 0 3.439404 1.211404 -0.854730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398432 0.000000 3 C 2.286083 1.398545 0.000000 4 C 2.413326 2.399290 1.510774 0.000000 5 C 1.510866 2.399345 2.413396 1.549258 0.000000 6 H 3.168051 3.126349 2.153150 1.120994 2.217461 7 H 2.153041 3.126433 3.168304 2.217491 1.120998 8 O 1.219882 2.218808 3.403921 3.624785 2.509141 9 O 3.403887 2.218904 1.219867 2.509083 3.624845 10 C 3.216070 4.166618 4.145385 3.147249 2.295078 11 C 3.894560 4.036042 3.196553 2.200000 2.862289 12 H 4.641967 4.490490 3.389368 2.615922 3.695809 13 H 3.541491 4.707972 4.949104 4.037279 2.863316 14 C 4.374550 5.191349 4.811893 3.508903 3.096420 15 C 4.653127 5.137333 4.418582 3.110129 3.333613 16 C 3.654759 4.252399 4.217690 3.599737 3.154736 17 C 4.025976 4.176871 3.696737 3.156057 3.417799 18 H 3.871795 3.693951 3.265385 3.212815 3.640466 19 H 5.142242 5.261005 4.703141 4.140706 4.480170 20 H 3.268348 3.822585 4.111308 3.854823 3.262151 21 H 4.705081 5.351676 5.323999 4.655070 4.178502 22 H 5.190778 6.136119 5.822919 4.472377 3.909207 23 H 5.645339 6.046457 5.176538 3.851360 4.274234 6 7 8 9 10 6 H 0.000000 7 H 2.362788 0.000000 8 O 4.332791 2.887290 0.000000 9 O 2.887816 4.333295 4.417367 0.000000 10 C 3.922587 2.883321 3.766448 5.234688 0.000000 11 C 2.867718 3.651989 4.950407 3.865132 2.578811 12 H 3.047275 4.436323 5.771102 3.723386 3.696656 13 H 4.760121 3.209948 3.746998 6.093481 1.118147 14 C 3.988010 3.427668 5.091502 5.803764 1.504415 15 C 3.488803 3.790511 5.594884 5.214253 2.393599 16 C 4.584935 4.054318 4.183700 5.105008 1.535076 17 C 4.096761 4.405405 4.858492 4.322780 2.508050 18 H 4.228719 4.727774 4.687554 3.688429 3.270986 19 H 4.982780 5.412136 5.942220 5.191290 3.266745 20 H 4.929232 4.226623 3.570460 4.976230 2.179628 21 H 5.587900 4.980375 5.108628 6.171315 2.174949 22 H 4.821355 4.005808 5.779844 6.845200 2.255187 23 H 3.991956 4.601749 6.628894 5.842631 3.445880 11 12 13 14 15 11 C 0.000000 12 H 1.118145 0.000000 13 H 3.696657 4.814241 0.000000 14 C 2.393601 3.358443 2.192801 0.000000 15 C 1.504369 2.192794 3.358427 1.344079 0.000000 16 C 2.507973 3.489125 2.197855 2.450676 2.838203 17 C 1.535082 2.197885 3.489172 2.838530 2.450793 18 H 2.179638 2.533173 4.185909 3.855635 3.430003 19 H 2.175042 2.510864 4.170665 3.252705 2.735492 20 H 3.271364 4.186344 2.532919 3.429951 3.855597 21 H 3.266230 4.170167 2.510910 2.734877 3.251700 22 H 3.445881 4.336939 2.477137 1.093112 2.175551 23 H 2.255144 2.477138 4.336918 2.175530 1.093116 16 17 18 19 20 16 C 0.000000 17 C 1.525375 0.000000 18 H 2.185205 1.120647 0.000000 19 H 2.183055 1.119181 1.807460 0.000000 20 H 1.120652 2.185230 2.307182 2.929104 0.000000 21 H 1.119184 2.183043 2.929458 2.303129 1.807481 22 H 3.284812 3.848010 4.896356 4.113814 4.230799 23 H 3.847607 3.284911 4.230977 3.295101 4.896235 21 22 23 21 H 0.000000 22 H 3.294527 0.000000 23 H 4.112589 2.632344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.632322 1.199120 -0.149518 2 8 0 2.410961 0.135444 0.317309 3 6 0 1.844025 -1.076366 -0.090158 4 6 0 0.604536 -0.843246 -0.921878 5 6 0 0.460769 0.698809 -0.961843 6 1 0 0.771535 -1.262911 -1.947850 7 1 0 0.552259 1.088891 -2.008792 8 8 0 2.025279 2.314149 0.151161 9 8 0 2.433899 -2.082762 0.266619 10 6 0 -1.582434 1.256753 -0.077873 11 6 0 -1.342998 -1.310055 -0.011272 12 1 0 -1.264036 -2.425359 -0.000789 13 1 0 -1.711159 2.366464 -0.125044 14 6 0 -2.628938 0.518389 -0.867120 15 6 0 -2.504211 -0.819436 -0.832250 16 6 0 -1.661367 0.757784 1.371698 17 6 0 -1.519320 -0.760450 1.411162 18 1 0 -0.635558 -1.054289 2.034439 19 1 0 -2.427675 -1.224172 1.872052 20 1 0 -0.850763 1.242071 1.975227 21 1 0 -2.642427 1.068134 1.811900 22 1 0 -3.405911 1.079407 -1.392920 23 1 0 -3.161675 -1.540692 -1.324626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2509726 0.6657379 0.5417991 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 777.3706511500 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.406122540 A.U. after 16 cycles Convg = 0.4172D-08 -V/T = 2.0067 S**2 = 0.0000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 72 IRICut= 72 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 72 degrees of freedom in the 1st order CPHF. 69 vectors were produced by pass 0. AX will form 69 AO Fock derivatives at one time. 69 vectors were produced by pass 1. 69 vectors were produced by pass 2. 69 vectors were produced by pass 3. 30 vectors were produced by pass 4. 4 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.07D-15 Conv= 1.00D-12. Inverted reduced A of dimension 311 with in-core refinement. Isotropic polarizability for W= 0.000000 118.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20873 -19.15487 -19.15159 -10.33756 -10.33424 Alpha occ. eigenvalues -- -10.25343 -10.25272 -10.25151 -10.24906 -10.22302 Alpha occ. eigenvalues -- -10.22178 -10.21577 -10.21443 -1.14829 -1.07750 Alpha occ. eigenvalues -- -1.03254 -0.87961 -0.81311 -0.77729 -0.76016 Alpha occ. eigenvalues -- -0.69757 -0.63197 -0.62691 -0.62026 -0.55879 Alpha occ. eigenvalues -- -0.53690 -0.51306 -0.50575 -0.48112 -0.46690 Alpha occ. eigenvalues -- -0.45526 -0.44417 -0.43322 -0.42403 -0.41997 Alpha occ. eigenvalues -- -0.41554 -0.39713 -0.39575 -0.38156 -0.36884 Alpha occ. eigenvalues -- -0.34611 -0.33733 -0.31289 -0.29845 -0.27777 Alpha occ. eigenvalues -- -0.27275 -0.25665 Alpha virt. eigenvalues -- -0.08240 -0.07816 -0.00548 0.01566 0.05088 Alpha virt. eigenvalues -- 0.06784 0.08954 0.09777 0.09954 0.11865 Alpha virt. eigenvalues -- 0.13688 0.14735 0.14916 0.15965 0.17096 Alpha virt. eigenvalues -- 0.17350 0.18283 0.19355 0.19787 0.22944 Alpha virt. eigenvalues -- 0.23451 0.25927 0.29182 0.31794 0.32306 Alpha virt. eigenvalues -- 0.35102 0.37281 0.39719 0.44815 0.48685 Alpha virt. eigenvalues -- 0.51207 0.53575 0.54327 0.56409 0.57038 Alpha virt. eigenvalues -- 0.57200 0.57651 0.59433 0.60253 0.61549 Alpha virt. eigenvalues -- 0.61964 0.64904 0.65258 0.66483 0.67983 Alpha virt. eigenvalues -- 0.69533 0.70463 0.72109 0.73070 0.78169 Alpha virt. eigenvalues -- 0.79155 0.79931 0.81258 0.81828 0.83916 Alpha virt. eigenvalues -- 0.84501 0.85556 0.86428 0.87050 0.87674 Alpha virt. eigenvalues -- 0.88593 0.91250 0.91403 0.92706 0.94032 Alpha virt. eigenvalues -- 0.96773 0.97159 0.98752 1.01455 1.01655 Alpha virt. eigenvalues -- 1.05394 1.06298 1.09112 1.09551 1.13486 Alpha virt. eigenvalues -- 1.14809 1.16485 1.16892 1.19273 1.28504 Alpha virt. eigenvalues -- 1.37044 1.38116 1.46037 1.52937 1.60723 Alpha virt. eigenvalues -- 1.78020 1.86877 1.92106 2.03213 2.23676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820721 0.096707 -0.003735 -0.027575 0.148869 0.003725 2 O 0.096707 8.678448 0.102985 -0.120646 -0.121079 0.003314 3 C -0.003735 0.102985 4.820459 0.137308 -0.026152 -0.041306 4 C -0.027575 -0.120646 0.137308 5.639119 0.174486 0.361526 5 C 0.148869 -0.121079 -0.026152 0.174486 5.606809 -0.037965 6 H 0.003725 0.003314 -0.041306 0.361526 -0.037965 0.543528 7 H -0.039821 0.003336 0.003866 -0.040785 0.359767 -0.004121 8 O 0.545937 -0.104095 0.001368 0.002508 -0.075807 -0.000055 9 O 0.001264 -0.104204 0.546209 -0.075520 0.002382 -0.000251 10 C 0.001408 0.000295 0.000268 -0.012069 0.197965 0.000728 11 C 0.000527 0.000267 0.000891 0.203626 -0.019172 -0.002871 12 H -0.000029 -0.000002 -0.000207 -0.020587 0.001522 -0.000320 13 H 0.000084 0.000001 -0.000012 0.000571 -0.011445 -0.000016 14 C 0.000263 -0.000009 0.000131 -0.009065 -0.004928 0.000054 15 C 0.000205 -0.000010 0.000387 -0.006549 -0.015903 -0.001031 16 C -0.002105 0.000012 0.000289 -0.006194 -0.003686 0.000005 17 C 0.000480 0.000112 -0.001862 -0.004864 -0.010481 0.000271 18 H -0.000069 -0.000014 0.001619 -0.003278 0.001355 0.000047 19 H -0.000002 0.000001 0.000028 0.001524 -0.000006 -0.000008 20 H 0.001584 -0.000069 -0.000085 0.000895 -0.003336 -0.000002 21 H 0.000036 0.000000 -0.000002 -0.000037 0.001552 0.000002 22 H -0.000006 0.000000 0.000001 -0.000058 0.001165 0.000007 23 H 0.000001 0.000000 -0.000005 0.001163 -0.000117 0.000035 7 8 9 10 11 12 1 C -0.039821 0.545937 0.001264 0.001408 0.000527 -0.000029 2 O 0.003336 -0.104095 -0.104204 0.000295 0.000267 -0.000002 3 C 0.003866 0.001368 0.546209 0.000268 0.000891 -0.000207 4 C -0.040785 0.002508 -0.075520 -0.012069 0.203626 -0.020587 5 C 0.359767 -0.075807 0.002382 0.197965 -0.019172 0.001522 6 H -0.004121 -0.000055 -0.000251 0.000728 -0.002871 -0.000320 7 H 0.551837 -0.000592 -0.000057 -0.003708 0.001341 -0.000055 8 O -0.000592 8.007789 -0.000034 -0.000326 -0.000011 0.000000 9 O -0.000057 -0.000034 8.002192 -0.000003 -0.000422 0.000406 10 C -0.003708 -0.000326 -0.000003 5.022237 -0.011502 0.000231 11 C 0.001341 -0.000011 -0.000422 -0.011502 5.021080 0.362654 12 H -0.000055 0.000000 0.000406 0.000231 0.362654 0.602837 13 H 0.000082 0.000286 0.000000 0.361596 0.000101 -0.000028 14 C -0.001536 0.000014 0.000001 0.395034 -0.066710 0.008485 15 C 0.000455 0.000001 0.000006 -0.068216 0.397205 -0.043836 16 C 0.000124 -0.000275 0.000007 0.338405 -0.052330 0.006945 17 C 0.000082 0.000010 -0.000158 -0.051594 0.333650 -0.049147 18 H -0.000005 -0.000010 0.000246 0.002213 -0.035426 -0.001499 19 H 0.000002 0.000000 -0.000004 0.002557 -0.037419 -0.002551 20 H 0.000050 0.000537 -0.000003 -0.035336 0.002158 -0.000140 21 H -0.000009 -0.000005 0.000000 -0.039499 0.002895 -0.000129 22 H 0.000009 0.000000 0.000000 -0.037110 0.004328 -0.000100 23 H 0.000017 0.000000 0.000000 0.004196 -0.037397 -0.006127 13 14 15 16 17 18 1 C 0.000084 0.000263 0.000205 -0.002105 0.000480 -0.000069 2 O 0.000001 -0.000009 -0.000010 0.000012 0.000112 -0.000014 3 C -0.000012 0.000131 0.000387 0.000289 -0.001862 0.001619 4 C 0.000571 -0.009065 -0.006549 -0.006194 -0.004864 -0.003278 5 C -0.011445 -0.004928 -0.015903 -0.003686 -0.010481 0.001355 6 H -0.000016 0.000054 -0.001031 0.000005 0.000271 0.000047 7 H 0.000082 -0.001536 0.000455 0.000124 0.000082 -0.000005 8 O 0.000286 0.000014 0.000001 -0.000275 0.000010 -0.000010 9 O 0.000000 0.000001 0.000006 0.000007 -0.000158 0.000246 10 C 0.361596 0.395034 -0.068216 0.338405 -0.051594 0.002213 11 C 0.000101 -0.066710 0.397205 -0.052330 0.333650 -0.035426 12 H -0.000028 0.008485 -0.043836 0.006945 -0.049147 -0.001499 13 H 0.597989 -0.044405 0.008182 -0.048315 0.006714 -0.000122 14 C -0.044405 5.055479 0.539576 -0.052465 -0.034934 0.000591 15 C 0.008182 0.539576 5.058829 -0.035155 -0.051266 0.006171 16 C -0.048315 -0.052465 -0.035155 5.224729 0.251051 -0.033883 17 C 0.006714 -0.034934 -0.051266 0.251051 5.230833 0.366089 18 H -0.000122 0.000591 0.006171 -0.033883 0.366089 0.565338 19 H -0.000158 0.001737 -0.006760 -0.039606 0.378845 -0.030501 20 H -0.001875 0.006187 0.000636 0.366512 -0.033153 -0.008090 21 H -0.001656 -0.007429 0.001825 0.376773 -0.040644 0.003756 22 H -0.005513 0.365682 -0.037909 0.004444 -0.000314 0.000012 23 H -0.000109 -0.038336 0.368541 -0.000292 0.004632 -0.000145 19 20 21 22 23 1 C -0.000002 0.001584 0.000036 -0.000006 0.000001 2 O 0.000001 -0.000069 0.000000 0.000000 0.000000 3 C 0.000028 -0.000085 -0.000002 0.000001 -0.000005 4 C 0.001524 0.000895 -0.000037 -0.000058 0.001163 5 C -0.000006 -0.003336 0.001552 0.001165 -0.000117 6 H -0.000008 -0.000002 0.000002 0.000007 0.000035 7 H 0.000002 0.000050 -0.000009 0.000009 0.000017 8 O 0.000000 0.000537 -0.000005 0.000000 0.000000 9 O -0.000004 -0.000003 0.000000 0.000000 0.000000 10 C 0.002557 -0.035336 -0.039499 -0.037110 0.004196 11 C -0.037419 0.002158 0.002895 0.004328 -0.037397 12 H -0.002551 -0.000140 -0.000129 -0.000100 -0.006127 13 H -0.000158 -0.001875 -0.001656 -0.005513 -0.000109 14 C 0.001737 0.006187 -0.007429 0.365682 -0.038336 15 C -0.006760 0.000636 0.001825 -0.037909 0.368541 16 C -0.039606 0.366512 0.376773 0.004444 -0.000292 17 C 0.378845 -0.033153 -0.040644 -0.000314 0.004632 18 H -0.030501 -0.008090 0.003756 0.000012 -0.000145 19 H 0.576637 0.003656 -0.010982 0.000006 0.000346 20 H 0.003656 0.564845 -0.031994 -0.000150 0.000012 21 H -0.010982 -0.031994 0.587153 0.000425 -0.000006 22 H 0.000006 -0.000150 0.000425 0.552491 -0.003996 23 H 0.000346 0.000012 -0.000006 -0.003996 0.551488 Mulliken atomic charges: 1 1 C 0.451528 2 O -0.435348 3 C 0.457556 4 C -0.195500 5 C -0.165794 6 H 0.174704 7 H 0.169721 8 O -0.377241 9 O -0.372059 10 C -0.067768 11 C -0.067462 12 H 0.141677 13 H 0.138048 14 C -0.113418 15 C -0.115384 16 C -0.294991 17 C -0.294353 18 H 0.165605 19 H 0.162657 20 H 0.167163 21 H 0.157976 22 H 0.156586 23 H 0.156100 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.451528 2 O -0.435348 3 C 0.457556 4 C -0.020796 5 C 0.003927 6 H 0.000000 7 H 0.000000 8 O -0.377241 9 O -0.372059 10 C 0.070280 11 C 0.074215 12 H 0.000000 13 H 0.000000 14 C 0.043168 15 C 0.040715 16 C 0.030148 17 C 0.033908 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.034523 2 O -0.800729 3 C 1.051495 4 C -0.170331 5 C -0.111271 6 H -0.001965 7 H -0.009885 8 O -0.677787 9 O -0.687772 10 C 0.295731 11 C 0.293569 12 H -0.056799 13 H -0.059140 14 C -0.085203 15 C -0.096518 16 C 0.014722 17 C 0.019314 18 H 0.001380 19 H -0.012953 20 H -0.000259 21 H -0.017026 22 H 0.038228 23 H 0.038678 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.034523 2 O -0.800729 3 C 1.051495 4 C -0.172296 5 C -0.121156 6 H 0.000000 7 H 0.000000 8 O -0.677787 9 O -0.687772 10 C 0.236590 11 C 0.236770 12 H 0.000000 13 H 0.000000 14 C -0.046975 15 C -0.057841 16 C -0.002563 17 C 0.007740 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2210.3832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.4053 Y= -0.5634 Z= -2.0089 Tot= 7.6936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.3656 YY= -85.3578 ZZ= -69.7296 XY= -0.1466 XZ= -5.7289 YZ= 0.3237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2146 YY= -6.2068 ZZ= 9.4213 XY= -0.1466 XZ= -5.7289 YZ= 0.3237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7634 YYY= -5.6489 ZZZ= 0.7099 XYY= -36.7916 XXY= 4.6176 XXZ= -16.3848 XZZ= 6.1680 YZZ= 0.1401 YYZ= -5.5302 XYZ= 0.9741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1710.6221 YYYY= -852.1703 ZZZZ= -393.9046 XXXY= 10.8073 XXXZ= -5.0100 YYYX= -4.6265 YYYZ= 1.8469 ZZZX= -5.5908 ZZZY= -0.5415 XXYY= -460.3373 XXZZ= -323.5276 YYZZ= -188.0592 XXYZ= 2.8027 YYXZ= -6.2844 ZZXY= 0.3403 N-N= 7.773706511500D+02 E-N=-2.982477366777D+03 KE= 6.083254658488D+02 Exact polarizability: 148.748 -2.891 119.993 -0.256 0.483 85.547 Approx polarizability: 258.046 -9.448 213.167 -3.003 1.165 125.817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000443193 -0.019299276 0.008777189 2 8 0.010143314 0.001527801 0.000335303 3 6 -0.001394630 0.017214838 0.013722705 4 6 0.026589016 -0.038691747 0.008497021 5 6 0.009682469 0.013004210 -0.000775837 6 1 0.016178936 0.004412471 0.022148231 7 1 0.013501108 -0.004492916 0.021619656 8 8 0.010284390 -0.017887407 -0.004969308 9 8 0.011008363 0.017745092 -0.006384589 10 6 0.012997084 -0.020995522 -0.014340536 11 6 0.010801480 0.049261621 -0.016228886 12 1 -0.003523802 -0.016921935 -0.002455097 13 1 -0.011259203 0.016949309 -0.007383881 14 6 -0.023222145 -0.022784229 -0.002558707 15 6 -0.023755954 0.022633364 -0.005392580 16 6 -0.025869366 -0.017295028 0.008574810 17 6 -0.028247826 0.015447678 0.007025222 18 1 0.014126211 -0.003654671 -0.003267407 19 1 -0.011669316 0.000013383 -0.010260992 20 1 0.014213477 0.003337870 -0.003807286 21 1 -0.011443361 0.000315432 -0.009033033 22 1 -0.004036165 0.004955767 -0.001815815 23 1 -0.004660888 -0.004796102 -0.002026184 ------------------------------------------------------------------- Cartesian Forces: Max 0.049261621 RMS 0.015056654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057960954 RMS 0.010606314 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. Eigenvalues --- -0.03197 -0.01019 -0.00026 0.00239 0.00581 Eigenvalues --- 0.00790 0.01294 0.01318 0.01549 0.01755 Eigenvalues --- 0.01928 0.02184 0.02508 0.02664 0.02957 Eigenvalues --- 0.03077 0.03123 0.03588 0.03832 0.04022 Eigenvalues --- 0.04205 0.04279 0.04483 0.05130 0.05426 Eigenvalues --- 0.06529 0.06736 0.07211 0.07403 0.08570 Eigenvalues --- 0.08918 0.10512 0.10839 0.11085 0.11838 Eigenvalues --- 0.13937 0.14345 0.15478 0.18089 0.21283 Eigenvalues --- 0.22166 0.22274 0.23098 0.23591 0.24271 Eigenvalues --- 0.25704 0.28393 0.28672 0.28818 0.29307 Eigenvalues --- 0.29340 0.29405 0.29507 0.29846 0.30086 Eigenvalues --- 0.30445 0.33267 0.34801 0.34895 0.37492 Eigenvalues --- 0.53879 0.83960 0.849541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00922 -0.01557 0.00247 -0.00328 -0.00524 R6 R7 R8 R9 R10 1 0.00281 -0.09303 -0.00126 0.46859 0.21087 R11 R12 R13 R14 R15 1 -0.00307 0.77066 -0.00089 -0.07648 -0.01607 R16 R17 R18 R19 R20 1 -0.02029 -0.06527 -0.00880 0.03542 0.00080 R21 R22 R23 R24 R25 1 0.00084 0.00488 -0.00203 0.00216 -0.00109 R26 A1 A2 A3 A4 1 0.00095 -0.00731 -0.00352 0.01087 -0.01469 A5 A6 A7 A8 A9 1 -0.00710 0.00350 0.00367 0.01342 0.02179 A10 A11 A12 A13 A14 1 -0.01933 -0.01115 0.02265 -0.00883 -0.02485 A15 A16 A17 A18 A19 1 -0.02492 -0.01723 0.01568 0.02402 -0.00776 A20 A21 A22 A23 A24 1 0.02829 -0.02838 -0.02829 0.01080 -0.05521 A25 A26 A27 A28 A29 1 -0.05008 0.02479 0.02205 0.04284 0.00133 A30 A31 A32 A33 A34 1 0.00214 0.03772 0.04036 0.02824 0.01672 A35 A36 A37 A38 A39 1 0.00218 -0.01859 0.01587 0.00291 -0.01843 A40 A41 A42 A43 A44 1 0.00955 0.00549 -0.00845 0.00024 -0.00661 A45 A46 A47 A48 A49 1 -0.00051 0.01446 -0.00087 -0.00612 0.00104 A50 A51 D1 D2 D3 1 -0.00847 -0.00048 0.00135 -0.00105 -0.00228 D4 D5 D6 D7 D8 1 -0.05474 -0.03069 0.00046 -0.05201 -0.02795 D9 D10 D11 D12 D13 1 0.00035 0.00450 -0.00207 0.04163 0.00839 D14 D15 D16 D17 D18 1 0.02640 -0.00717 0.03653 0.00329 0.02130 D19 D20 D21 D22 D23 1 0.00246 0.05324 0.01710 -0.04171 0.00907 D24 D25 D26 D27 D28 1 -0.02707 -0.01749 0.03329 -0.00285 -0.01807 D29 D30 D31 D32 D33 1 0.03271 -0.00343 0.02493 -0.01609 0.02124 D34 D35 D36 D37 D38 1 -0.01978 0.01028 -0.03074 0.00692 0.00975 D39 D40 D41 D42 D43 1 0.00419 0.00358 0.00641 0.00085 0.00259 D44 D45 D46 D47 D48 1 0.00541 -0.00014 -0.00574 0.02011 -0.01402 D49 D50 D51 D52 D53 1 0.01183 0.05922 0.08507 0.00957 0.01946 D54 D55 D56 D57 D58 1 0.01714 0.01470 0.02459 0.02227 -0.05849 D59 D60 D61 D62 D63 1 -0.04861 -0.05093 -0.07025 -0.10091 0.04936 D64 D65 D66 D67 D68 1 0.01870 -0.04505 -0.07572 0.07003 0.06013 D69 D70 D71 D72 D73 1 0.06472 -0.04644 -0.05634 -0.05175 0.04466 D74 D75 D76 D77 D78 1 0.03476 0.03935 -0.01137 0.02181 -0.03936 D79 D80 D81 D82 D83 1 -0.00619 0.01043 0.01943 0.01416 -0.00279 D84 D85 D86 D87 D88 1 0.00620 0.00094 0.00184 0.01083 0.00557 RFO step: Lambda0=3.858616440D-02 Lambda=-7.92998987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.290 Iteration 1 RMS(Cart)= 0.02460882 RMS(Int)= 0.00059686 Iteration 2 RMS(Cart)= 0.00070552 RMS(Int)= 0.00033512 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00033512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64265 0.01784 0.00000 0.01577 0.01578 2.65843 R2 2.85512 -0.00880 0.00000 -0.01432 -0.01425 2.84088 R3 2.30524 0.01006 0.00000 0.00136 0.00136 2.30661 R4 2.64287 0.01696 0.00000 0.00981 0.00973 2.65260 R5 2.85495 -0.00670 0.00000 -0.00789 -0.00794 2.84701 R6 2.30521 0.00934 0.00000 0.00141 0.00141 2.30662 R7 2.92767 -0.00837 0.00000 -0.05479 -0.05534 2.87233 R8 2.11837 -0.01858 0.00000 -0.01610 -0.01610 2.10227 R9 4.15740 -0.04098 0.00000 0.05944 0.05939 4.21679 R10 4.94338 -0.01302 0.00000 0.03749 0.03749 4.98087 R11 2.11838 -0.01812 0.00000 -0.01640 -0.01640 2.10198 R12 4.33707 -0.05796 0.00000 0.13003 0.12981 4.46688 R13 2.11299 -0.01713 0.00000 -0.01435 -0.01435 2.09864 R14 2.84293 -0.01632 0.00000 -0.04356 -0.04341 2.79952 R15 2.90087 0.00209 0.00000 -0.00577 -0.00561 2.89526 R16 2.11299 -0.01344 0.00000 -0.01428 -0.01431 2.09868 R17 2.84285 -0.01989 0.00000 -0.04153 -0.04141 2.80143 R18 2.90088 -0.00104 0.00000 -0.00519 -0.00516 2.89572 R19 2.53994 0.02272 0.00000 0.02057 0.02089 2.56083 R20 2.06568 -0.00519 0.00000 -0.00297 -0.00297 2.06271 R21 2.06569 -0.00546 0.00000 -0.00341 -0.00341 2.06228 R22 2.88254 0.02458 0.00000 0.01692 0.01720 2.89974 R23 2.11772 -0.01465 0.00000 -0.01238 -0.01238 2.10534 R24 2.11495 -0.01375 0.00000 -0.00965 -0.00965 2.10530 R25 2.11772 -0.01446 0.00000 -0.01220 -0.01220 2.10551 R26 2.11494 -0.01445 0.00000 -0.01053 -0.01053 2.10441 A1 1.93837 -0.01391 0.00000 -0.01330 -0.01326 1.92511 A2 2.01928 0.02850 0.00000 0.01891 0.01888 2.03816 A3 2.32538 -0.01457 0.00000 -0.00549 -0.00552 2.31986 A4 1.91356 0.00650 0.00000 -0.00345 -0.00360 1.90996 A5 1.93829 -0.01077 0.00000 -0.01050 -0.01064 1.92765 A6 2.01930 0.02807 0.00000 0.02146 0.02154 2.04084 A7 2.32546 -0.01731 0.00000 -0.01092 -0.01086 2.31460 A8 1.81721 0.00629 0.00000 0.01068 0.01094 1.82814 A9 1.90061 0.00614 0.00000 0.02387 0.02296 1.92358 A10 2.05519 -0.01164 0.00000 -0.03158 -0.03169 2.02350 A11 1.87431 -0.01181 0.00000 -0.02998 -0.03000 1.84431 A12 1.94211 -0.00156 0.00000 0.01453 0.01443 1.95654 A13 1.71098 0.01037 0.00000 0.01848 0.01838 1.72936 A14 2.14693 0.00730 0.00000 0.01213 0.01207 2.15900 A15 2.01670 -0.00735 0.00000 -0.02913 -0.02918 1.98752 A16 1.77446 -0.00633 0.00000 -0.02920 -0.02909 1.74537 A17 1.81705 0.01195 0.00000 0.01671 0.01670 1.83375 A18 1.90035 0.00399 0.00000 0.02286 0.02185 1.92220 A19 1.98530 -0.01428 0.00000 -0.02599 -0.02576 1.95954 A20 1.94215 0.00057 0.00000 0.02078 0.02037 1.96252 A21 1.89089 0.00344 0.00000 -0.00435 -0.00472 1.88617 A22 1.92600 -0.00475 0.00000 -0.02667 -0.02627 1.89973 A23 1.90446 -0.00157 0.00000 -0.00437 -0.00430 1.90016 A24 1.87329 -0.00885 0.00000 -0.03482 -0.03413 1.83916 A25 1.90759 -0.01280 0.00000 -0.03935 -0.03882 1.86877 A26 1.96587 0.00299 0.00000 0.01991 0.01905 1.98492 A27 1.93533 0.00542 0.00000 0.01783 0.01698 1.95231 A28 1.87559 0.01391 0.00000 0.03753 0.03590 1.91149 A29 1.96951 -0.01445 0.00000 -0.02808 -0.02741 1.94210 A30 1.99243 -0.01951 0.00000 -0.03457 -0.03411 1.95832 A31 1.96593 -0.00258 0.00000 0.01399 0.01344 1.97937 A32 1.93536 -0.00150 0.00000 0.01339 0.01288 1.94824 A33 1.87576 0.01856 0.00000 0.03669 0.03522 1.91098 A34 1.99364 0.00487 0.00000 0.01430 0.01417 2.00781 A35 2.08851 0.00007 0.00000 0.00296 0.00298 2.09149 A36 2.20097 -0.00494 0.00000 -0.01710 -0.01708 2.18388 A37 1.99369 0.00155 0.00000 0.01152 0.01136 2.00505 A38 2.08851 0.00127 0.00000 0.00440 0.00443 2.09293 A39 2.20092 -0.00285 0.00000 -0.01575 -0.01572 2.18520 A40 1.92108 0.00083 0.00000 0.00713 0.00688 1.92796 A41 1.90805 0.00037 0.00000 0.00268 0.00270 1.91074 A42 1.90324 -0.00300 0.00000 -0.00779 -0.00771 1.89553 A43 1.92712 0.00403 0.00000 0.00365 0.00381 1.93093 A44 1.92565 -0.00103 0.00000 -0.00390 -0.00395 1.92171 A45 1.87801 -0.00131 0.00000 -0.00208 -0.00211 1.87590 A46 1.92099 -0.00099 0.00000 0.00735 0.00696 1.92795 A47 1.90806 0.00305 0.00000 0.00372 0.00378 1.91184 A48 1.90336 -0.00484 0.00000 -0.00938 -0.00926 1.89411 A49 1.92709 0.00384 0.00000 0.00371 0.00391 1.93100 A50 1.92567 0.00038 0.00000 -0.00381 -0.00383 1.92184 A51 1.87799 -0.00152 0.00000 -0.00192 -0.00197 1.87602 D1 -0.02291 0.00148 0.00000 0.00587 0.00561 -0.01730 D2 3.13480 0.00072 0.00000 -0.00040 -0.00082 3.13398 D3 0.01336 0.00010 0.00000 -0.00290 -0.00273 0.01063 D4 -2.05971 -0.00876 0.00000 -0.04665 -0.04707 -2.10678 D5 2.06785 0.00442 0.00000 -0.01103 -0.01139 2.05645 D6 3.13501 0.00159 0.00000 0.00514 0.00540 3.14041 D7 1.06194 -0.00727 0.00000 -0.03861 -0.03894 1.02300 D8 -1.09368 0.00591 0.00000 -0.00299 -0.00326 -1.09694 D9 0.02318 -0.00251 0.00000 -0.00639 -0.00618 0.01701 D10 -3.13399 -0.00334 0.00000 -0.00416 -0.00378 -3.13777 D11 -0.01403 0.00253 0.00000 0.00422 0.00415 -0.00988 D12 2.05920 0.00697 0.00000 0.03805 0.03864 2.09784 D13 -1.88445 -0.00898 0.00000 -0.01137 -0.01097 -1.89542 D14 -2.31558 -0.00311 0.00000 0.00110 0.00104 -2.31454 D15 -3.13634 0.00299 0.00000 0.00106 0.00085 -3.13549 D16 -1.06311 0.00743 0.00000 0.03488 0.03534 -1.02777 D17 1.27642 -0.00852 0.00000 -0.01453 -0.01427 1.26215 D18 0.84529 -0.00265 0.00000 -0.00207 -0.00227 0.84302 D19 0.00039 -0.00152 0.00000 -0.00078 -0.00084 -0.00046 D20 2.04466 0.01021 0.00000 0.04559 0.04568 2.09034 D21 -2.11820 0.00693 0.00000 0.02260 0.02254 -2.09567 D22 -2.04426 -0.01156 0.00000 -0.04193 -0.04193 -2.08619 D23 0.00001 0.00017 0.00000 0.00444 0.00459 0.00460 D24 2.12033 -0.00311 0.00000 -0.01855 -0.01856 2.10178 D25 2.11853 -0.00814 0.00000 -0.02443 -0.02445 2.09408 D26 -2.12038 0.00360 0.00000 0.02194 0.02207 -2.09831 D27 -0.00006 0.00031 0.00000 -0.00105 -0.00107 -0.00113 D28 2.13086 -0.00692 0.00000 -0.02388 -0.02385 2.10700 D29 -2.10805 0.00481 0.00000 0.02249 0.02267 -2.08539 D30 0.01227 0.00152 0.00000 -0.00050 -0.00048 0.01179 D31 2.96782 0.00602 0.00000 0.00985 0.00948 2.97730 D32 0.81939 0.00812 0.00000 0.01041 0.00994 0.82933 D33 1.03665 -0.00373 0.00000 -0.00314 -0.00313 1.03352 D34 -1.11177 -0.00163 0.00000 -0.00258 -0.00268 -1.11445 D35 -1.02752 -0.00523 0.00000 -0.01962 -0.01895 -1.04647 D36 3.10724 -0.00314 0.00000 -0.01906 -0.01850 3.08874 D37 1.15592 -0.00555 0.00000 -0.00010 0.00003 1.15595 D38 -2.99208 -0.00823 0.00000 0.00027 0.00020 -2.99188 D39 -0.96307 -0.00329 0.00000 0.00514 0.00536 -0.95771 D40 -3.11592 0.00321 0.00000 0.00282 0.00298 -3.11294 D41 -0.98074 0.00053 0.00000 0.00319 0.00315 -0.97759 D42 1.04828 0.00547 0.00000 0.00805 0.00831 1.05659 D43 -0.98569 0.00317 0.00000 0.00905 0.00888 -0.97681 D44 1.14949 0.00049 0.00000 0.00942 0.00905 1.15854 D45 -3.10467 0.00543 0.00000 0.01428 0.01421 -3.09047 D46 1.04510 0.00123 0.00000 0.00179 0.00192 1.04702 D47 -2.10852 0.00085 0.00000 0.01592 0.01594 -2.09258 D48 -3.14154 -0.00479 0.00000 -0.01473 -0.01483 3.12682 D49 -0.01198 -0.00517 0.00000 -0.00060 -0.00081 -0.01278 D50 -1.00491 0.01360 0.00000 0.04641 0.04709 -0.95782 D51 2.12465 0.01321 0.00000 0.06055 0.06112 2.18577 D52 -1.06656 -0.00502 0.00000 -0.00499 -0.00509 -1.07165 D53 1.05304 0.00074 0.00000 0.00577 0.00583 1.05887 D54 3.10192 -0.00235 0.00000 0.00033 0.00041 3.10233 D55 3.11643 0.00181 0.00000 0.01469 0.01477 3.13121 D56 -1.04716 0.00756 0.00000 0.02545 0.02569 -1.02147 D57 1.00172 0.00447 0.00000 0.02001 0.02028 1.02200 D58 0.96100 -0.01459 0.00000 -0.04625 -0.04686 0.91413 D59 3.08059 -0.00883 0.00000 -0.03548 -0.03595 3.04464 D60 -1.15371 -0.01193 0.00000 -0.04093 -0.04136 -1.19508 D61 -1.20688 0.00715 0.00000 -0.00678 -0.00695 -1.21383 D62 1.94655 0.00893 0.00000 -0.02129 -0.02132 1.92523 D63 -3.14123 -0.00488 0.00000 0.00771 0.00769 -3.13355 D64 0.01220 -0.00311 0.00000 -0.00680 -0.00669 0.00551 D65 1.00513 -0.01423 0.00000 -0.04351 -0.04410 0.96104 D66 -2.12462 -0.01245 0.00000 -0.05803 -0.05847 -2.18309 D67 1.23814 -0.00342 0.00000 0.01177 0.01195 1.25010 D68 -0.88136 -0.00951 0.00000 0.00012 0.00014 -0.88123 D69 -2.93029 -0.00665 0.00000 0.00569 0.00566 -2.92463 D70 -3.11596 0.00669 0.00000 -0.00576 -0.00576 -3.12172 D71 1.04772 0.00060 0.00000 -0.01740 -0.01758 1.03014 D72 -1.00121 0.00347 0.00000 -0.01183 -0.01206 -1.01327 D73 -0.96033 0.01490 0.00000 0.04449 0.04503 -0.91530 D74 -3.07983 0.00881 0.00000 0.03284 0.03321 -3.04662 D75 1.15442 0.01168 0.00000 0.03842 0.03874 1.19316 D76 -0.00023 0.00185 0.00000 -0.00197 -0.00194 -0.00217 D77 3.12863 -0.00003 0.00000 0.01382 0.01348 -3.14108 D78 -3.12889 0.00221 0.00000 -0.01735 -0.01699 3.13731 D79 -0.00003 0.00034 0.00000 -0.00157 -0.00157 -0.00160 D80 -0.00050 -0.00209 0.00000 0.00048 0.00047 -0.00003 D81 2.10761 0.00356 0.00000 0.01230 0.01238 2.11998 D82 -2.10184 0.00432 0.00000 0.00986 0.00998 -2.09187 D83 -2.10867 -0.00569 0.00000 -0.00987 -0.00995 -2.11863 D84 -0.00057 -0.00004 0.00000 0.00196 0.00195 0.00139 D85 2.07317 0.00072 0.00000 -0.00048 -0.00044 2.07272 D86 2.10074 -0.00594 0.00000 -0.00713 -0.00724 2.09350 D87 -2.07434 -0.00029 0.00000 0.00470 0.00467 -2.06967 D88 -0.00060 0.00047 0.00000 0.00225 0.00227 0.00166 Item Value Threshold Converged? Maximum Force 0.057961 0.000450 NO RMS Force 0.010606 0.000300 NO Maximum Displacement 0.108114 0.001800 NO RMS Displacement 0.024461 0.001200 NO Predicted change in Energy=-1.093930D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.707390 -1.041690 -0.391327 2 8 0 -2.431584 0.109771 -0.032564 3 6 0 -1.693950 1.252436 -0.379798 4 6 0 -0.395666 0.861306 -1.036480 5 6 0 -0.407907 -0.658605 -1.042929 6 1 0 -0.342172 1.283823 -2.064202 7 1 0 -0.356610 -1.079338 -2.071332 8 8 0 -2.225790 -2.117833 -0.140228 9 8 0 -2.197421 2.334447 -0.123552 10 6 0 1.466275 -1.412103 0.184708 11 6 0 1.449280 1.193669 0.173882 12 1 0 1.464713 2.303856 0.148963 13 1 0 1.486942 -2.522261 0.163398 14 6 0 2.639737 -0.781486 -0.463353 15 6 0 2.632834 0.573623 -0.468312 16 6 0 1.316940 -0.871612 1.610514 17 6 0 1.306894 0.662818 1.604273 18 1 0 0.364290 1.051199 2.053804 19 1 0 2.153704 1.053795 2.212687 20 1 0 0.378903 -1.268534 2.061910 21 1 0 2.168149 -1.246524 2.223744 22 1 0 3.424650 -1.407135 -0.892224 23 1 0 3.411142 1.205134 -0.900046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406780 0.000000 3 C 2.294195 1.403695 0.000000 4 C 2.399632 2.391154 1.506571 0.000000 5 C 1.503328 2.388830 2.397025 1.519974 0.000000 6 H 3.173380 3.141909 2.159978 1.112472 2.195529 7 H 2.156024 3.142622 3.175993 2.199669 1.112322 8 O 1.220603 2.239679 3.420374 3.609417 2.499783 9 O 3.422007 2.238815 1.220611 2.499981 3.606379 10 C 3.246717 4.190062 4.171985 3.182218 2.363771 11 C 3.909073 4.034670 3.192164 2.231427 2.891486 12 H 4.641856 4.475276 3.370789 2.635760 3.701822 13 H 3.564207 4.724494 4.966032 4.053695 2.918714 14 C 4.355503 5.167032 4.787971 3.498701 3.104697 15 C 4.631706 5.104250 4.380602 3.094735 3.330867 16 C 3.630822 4.208830 4.187885 3.597582 3.171944 17 C 3.996708 4.118412 3.645442 3.148282 3.419705 18 H 3.827624 3.613327 3.193629 3.188016 3.620701 19 H 5.106857 5.192033 4.643800 4.134419 4.482544 20 H 3.228382 3.766349 4.076021 3.838775 3.260538 21 H 4.679781 5.299812 5.285739 4.652435 4.201531 22 H 5.169360 6.110278 5.791024 4.445385 3.907877 23 H 5.613055 6.007479 5.131750 3.824738 4.251950 6 7 8 9 10 6 H 0.000000 7 H 2.363216 0.000000 8 O 4.338312 2.881227 0.000000 9 O 2.883033 4.340087 4.452401 0.000000 10 C 3.949189 2.919479 3.772928 5.249222 0.000000 11 C 2.868178 3.669984 4.956899 3.832528 2.605850 12 H 3.033710 4.437671 5.766695 3.672387 3.716132 13 H 4.774321 3.236469 3.747017 6.102826 1.110555 14 C 3.964845 3.413562 5.056045 5.763905 1.481444 15 C 3.449914 3.773423 5.563973 5.152739 2.393826 16 C 4.571880 4.049680 4.143562 5.063253 1.532108 17 C 4.069739 4.394590 4.822360 4.249700 2.519100 18 H 4.184635 4.698471 4.643819 3.598606 3.282644 19 H 4.957226 5.404142 5.897067 5.101997 3.265871 20 H 4.905025 4.202435 3.514989 4.939146 2.174138 21 H 5.575916 4.984981 5.065002 6.114847 2.162801 22 H 4.775326 3.974377 5.744394 6.796909 2.234959 23 H 3.930498 4.559241 6.587446 5.773584 3.436442 11 12 13 14 15 11 C 0.000000 12 H 1.110574 0.000000 13 H 3.716135 4.826190 0.000000 14 C 2.392591 3.357819 2.179920 0.000000 15 C 1.482454 2.176980 3.361045 1.355135 0.000000 16 C 2.519287 3.498795 2.201747 2.461471 2.853383 17 C 1.532349 2.199054 3.500467 2.852642 2.462049 18 H 2.175226 2.531501 4.195665 3.856485 3.425703 19 H 2.161597 2.509247 4.175205 3.281109 2.765482 20 H 3.282194 4.195274 2.530599 3.424258 3.856912 21 H 3.266993 4.171898 2.517255 2.767517 3.282687 22 H 3.435527 4.323989 2.472358 1.091538 2.174873 23 H 2.236595 2.469048 4.327463 2.175414 1.091314 16 17 18 19 20 16 C 0.000000 17 C 1.534475 0.000000 18 H 2.191176 1.114190 0.000000 19 H 2.184028 1.113606 1.796456 0.000000 20 H 1.114100 2.191054 2.319794 2.926750 0.000000 21 H 1.114076 2.184282 2.926144 2.300390 1.796685 22 H 3.315558 3.873254 4.907983 4.160763 4.245314 23 H 3.873173 3.315657 4.246438 3.360530 4.907820 21 22 23 21 H 0.000000 22 H 3.363606 0.000000 23 H 4.160976 2.612315 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.625751 1.207256 -0.155126 2 8 0 2.395808 0.136343 0.333942 3 6 0 1.831471 -1.076784 -0.090565 4 6 0 0.613912 -0.821940 -0.940483 5 6 0 0.480725 0.691630 -0.981589 6 1 0 0.754942 -1.257408 -1.954422 7 1 0 0.542908 1.095467 -2.016146 8 8 0 1.995039 2.331640 0.143635 9 8 0 2.392887 -2.101345 0.262960 10 6 0 -1.619055 1.268105 -0.061799 11 6 0 -1.350076 -1.323254 -0.007370 12 1 0 -1.254768 -2.429732 -0.007598 13 1 0 -1.743004 2.370551 -0.112597 14 6 0 -2.616773 0.518636 -0.860253 15 6 0 -2.478897 -0.829162 -0.831569 16 6 0 -1.632409 0.758545 1.383028 17 6 0 -1.474001 -0.767392 1.415218 18 1 0 -0.575907 -1.056569 2.007860 19 1 0 -2.360390 -1.234240 1.901516 20 1 0 -0.814623 1.250370 1.957967 21 1 0 -2.597512 1.053424 1.855033 22 1 0 -3.385572 1.059670 -1.414947 23 1 0 -3.119847 -1.538470 -1.357906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2356928 0.6741923 0.5463694 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 778.0346253259 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.417147646 A.U. after 15 cycles Convg = 0.3739D-08 -V/T = 2.0066 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000716539 -0.015548322 0.008536114 2 8 0.008295805 0.001247164 0.001716924 3 6 -0.000002669 0.014544771 0.012401550 4 6 0.022543496 -0.034776996 0.007515095 5 6 0.006104406 0.011640561 -0.002056761 6 1 0.015401453 0.005866632 0.018702052 7 1 0.013322909 -0.005809489 0.018147079 8 8 0.007906772 -0.013205759 -0.004784888 9 8 0.008779802 0.013035213 -0.005593380 10 6 0.013468116 -0.016450353 -0.010339750 11 6 0.009223133 0.042308219 -0.013682238 12 1 -0.003538429 -0.012904401 -0.002026292 13 1 -0.010451924 0.013078937 -0.006621859 14 6 -0.019477773 -0.016698193 -0.001141716 15 6 -0.020107413 0.015885733 -0.003249503 16 6 -0.023307519 -0.011934162 0.004831092 17 6 -0.025117399 0.009776482 0.003374967 18 1 0.010974597 -0.002931402 -0.001983196 19 1 -0.008875015 0.000338176 -0.008165959 20 1 0.011036445 0.002742829 -0.002356708 21 1 -0.008743357 -0.000258217 -0.007239347 22 1 -0.003868986 0.004053143 -0.002956146 23 1 -0.004282988 -0.004000567 -0.003027129 ------------------------------------------------------------------- Cartesian Forces: Max 0.042308219 RMS 0.012587675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050183233 RMS 0.008869902 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 Eigenvalues --- -0.03373 -0.01011 -0.00026 0.00239 0.00584 Eigenvalues --- 0.00792 0.01294 0.01318 0.01551 0.01756 Eigenvalues --- 0.01927 0.02185 0.02510 0.02665 0.02953 Eigenvalues --- 0.03075 0.03118 0.03586 0.03830 0.04022 Eigenvalues --- 0.04205 0.04276 0.04480 0.05124 0.05426 Eigenvalues --- 0.06501 0.06729 0.07210 0.07394 0.08557 Eigenvalues --- 0.08833 0.10508 0.10836 0.11083 0.11834 Eigenvalues --- 0.13932 0.14347 0.15476 0.18085 0.21281 Eigenvalues --- 0.22169 0.22273 0.23096 0.23585 0.24269 Eigenvalues --- 0.25704 0.28395 0.28672 0.28818 0.29303 Eigenvalues --- 0.29340 0.29407 0.29507 0.29848 0.30091 Eigenvalues --- 0.30453 0.33267 0.34801 0.34895 0.37463 Eigenvalues --- 0.53827 0.83960 0.849501000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01001 -0.01495 0.00260 -0.00266 -0.00502 R6 R7 R8 R9 R10 1 0.00296 -0.09198 -0.00059 0.47353 0.21496 R11 R12 R13 R14 R15 1 -0.00238 0.76006 0.00007 -0.07602 -0.01476 R16 R17 R18 R19 R20 1 -0.01960 -0.06671 -0.00954 0.03964 0.00071 R21 R22 R23 R24 R25 1 0.00078 0.00606 -0.00132 0.00220 -0.00050 R26 A1 A2 A3 A4 1 0.00128 -0.00747 -0.00258 0.01007 -0.01474 A5 A6 A7 A8 A9 1 -0.00712 0.00426 0.00292 0.01352 0.02264 A10 A11 A12 A13 A14 1 -0.01950 -0.01064 0.02331 -0.01152 -0.02758 A15 A16 A17 A18 A19 1 -0.02599 -0.01787 0.01578 0.02436 -0.01022 A20 A21 A22 A23 A24 1 0.02813 -0.02692 -0.02995 0.01061 -0.05589 A25 A26 A27 A28 A29 1 -0.05075 0.02291 0.02019 0.04297 -0.00094 A30 A31 A32 A33 A34 1 -0.00118 0.03632 0.03925 0.03113 0.01705 A35 A36 A37 A38 A39 1 0.00164 -0.01873 0.01510 0.00275 -0.01792 A40 A41 A42 A43 A44 1 0.01020 0.00539 -0.00882 0.00082 -0.00757 A45 A46 A47 A48 A49 1 -0.00047 0.01320 0.00015 -0.00629 0.00175 A50 A51 D1 D2 D3 1 -0.00859 -0.00077 -0.00125 -0.00290 -0.00035 D4 D5 D6 D7 D8 1 -0.05638 -0.02834 0.00154 -0.05450 -0.02646 D9 D10 D11 D12 D13 1 0.00251 0.00703 -0.00288 0.04462 0.01129 D14 D15 D16 D17 D18 1 0.02845 -0.00835 0.03916 0.00582 0.02298 D19 D20 D21 D22 D23 1 0.00185 0.05670 0.01879 -0.04613 0.00872 D24 D25 D26 D27 D28 1 -0.02919 -0.01938 0.03548 -0.00243 -0.01975 D29 D30 D31 D32 D33 1 0.03510 -0.00281 0.02211 -0.01693 0.02010 D34 D35 D36 D37 D38 1 -0.01894 0.01075 -0.02829 0.00611 0.00672 D39 D40 D41 D42 D43 1 0.00558 0.00323 0.00384 0.00270 0.00294 D44 D45 D46 D47 D48 1 0.00355 0.00241 -0.00202 0.02296 -0.01287 D49 D50 D51 D52 D53 1 0.01212 0.06570 0.09068 0.00677 0.01800 D54 D55 D56 D57 D58 1 0.01543 0.01420 0.02544 0.02286 -0.06398 D59 D60 D61 D62 D63 1 -0.05275 -0.05533 -0.07076 -0.10098 0.05246 D64 D65 D66 D67 D68 1 0.02224 -0.05058 -0.08081 0.07073 0.05982 D69 D70 D71 D72 D73 1 0.06425 -0.04950 -0.06041 -0.05598 0.04997 D74 D75 D76 D77 D78 1 0.03906 0.04349 -0.01076 0.02126 -0.03724 D79 D80 D81 D82 D83 1 -0.00521 0.00934 0.01954 0.01426 -0.00482 D84 D85 D86 D87 D88 1 0.00538 0.00010 0.00002 0.01022 0.00494 RFO step: Lambda0=2.966348838D-02 Lambda=-6.70666254D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02535957 RMS(Int)= 0.00059510 Iteration 2 RMS(Cart)= 0.00068721 RMS(Int)= 0.00033746 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00033746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65843 0.01393 0.00000 0.01422 0.01419 2.67261 R2 2.84088 -0.00686 0.00000 -0.01280 -0.01272 2.82816 R3 2.30661 0.00730 0.00000 0.00103 0.00103 2.30763 R4 2.65260 0.01302 0.00000 0.00820 0.00810 2.66070 R5 2.84701 -0.00519 0.00000 -0.00710 -0.00714 2.83987 R6 2.30662 0.00676 0.00000 0.00108 0.00108 2.30770 R7 2.87233 -0.00792 0.00000 -0.05285 -0.05332 2.81902 R8 2.10227 -0.01431 0.00000 -0.01346 -0.01346 2.08880 R9 4.21679 -0.03591 0.00000 0.05344 0.05341 4.27020 R10 4.98087 -0.01141 0.00000 0.03451 0.03453 5.01539 R11 2.10198 -0.01397 0.00000 -0.01386 -0.01386 2.08812 R12 4.46688 -0.05018 0.00000 0.11519 0.11494 4.58182 R13 2.09864 -0.01314 0.00000 -0.01164 -0.01164 2.08700 R14 2.79952 -0.01303 0.00000 -0.04061 -0.04050 2.75903 R15 2.89526 0.00159 0.00000 -0.00568 -0.00554 2.88972 R16 2.09868 -0.01014 0.00000 -0.01173 -0.01177 2.08691 R17 2.80143 -0.01568 0.00000 -0.03836 -0.03823 2.76320 R18 2.89572 -0.00069 0.00000 -0.00489 -0.00484 2.89088 R19 2.56083 0.01788 0.00000 0.02003 0.02032 2.58115 R20 2.06271 -0.00394 0.00000 -0.00237 -0.00237 2.06034 R21 2.06228 -0.00417 0.00000 -0.00271 -0.00271 2.05958 R22 2.89974 0.01902 0.00000 0.01428 0.01455 2.91428 R23 2.10534 -0.01123 0.00000 -0.00992 -0.00992 2.09542 R24 2.10530 -0.01058 0.00000 -0.00773 -0.00773 2.09757 R25 2.10551 -0.01111 0.00000 -0.00982 -0.00982 2.09569 R26 2.10441 -0.01109 0.00000 -0.00837 -0.00837 2.09604 A1 1.92511 -0.01081 0.00000 -0.01162 -0.01156 1.91355 A2 2.03816 0.02198 0.00000 0.01583 0.01579 2.05395 A3 2.31986 -0.01115 0.00000 -0.00413 -0.00418 2.31568 A4 1.90996 0.00468 0.00000 -0.00412 -0.00428 1.90568 A5 1.92765 -0.00847 0.00000 -0.00960 -0.00970 1.91796 A6 2.04084 0.02175 0.00000 0.01855 0.01860 2.05943 A7 2.31460 -0.01329 0.00000 -0.00890 -0.00886 2.30574 A8 1.82814 0.00515 0.00000 0.01045 0.01067 1.83881 A9 1.92358 0.00531 0.00000 0.02386 0.02280 1.94637 A10 2.02350 -0.01044 0.00000 -0.03365 -0.03376 1.98974 A11 1.84431 -0.01055 0.00000 -0.03184 -0.03185 1.81246 A12 1.95654 -0.00053 0.00000 0.01752 0.01738 1.97392 A13 1.72936 0.00903 0.00000 0.01854 0.01847 1.74783 A14 2.15900 0.00680 0.00000 0.01309 0.01305 2.17205 A15 1.98752 -0.00700 0.00000 -0.03161 -0.03166 1.95586 A16 1.74537 -0.00639 0.00000 -0.03244 -0.03230 1.71307 A17 1.83375 0.00948 0.00000 0.01501 0.01495 1.84870 A18 1.92220 0.00351 0.00000 0.02323 0.02211 1.94431 A19 1.95954 -0.01195 0.00000 -0.02684 -0.02662 1.93292 A20 1.96252 0.00120 0.00000 0.02283 0.02238 1.98490 A21 1.88617 0.00270 0.00000 -0.00454 -0.00490 1.88126 A22 1.89973 -0.00474 0.00000 -0.02861 -0.02816 1.87157 A23 1.90016 -0.00167 0.00000 -0.00570 -0.00565 1.89451 A24 1.83916 -0.00737 0.00000 -0.03336 -0.03267 1.80650 A25 1.86877 -0.01088 0.00000 -0.03825 -0.03773 1.83104 A26 1.98492 0.00259 0.00000 0.01906 0.01821 2.00313 A27 1.95231 0.00434 0.00000 0.01593 0.01507 1.96737 A28 1.91149 0.01117 0.00000 0.03493 0.03330 1.94479 A29 1.94210 -0.01227 0.00000 -0.02835 -0.02769 1.91440 A30 1.95832 -0.01661 0.00000 -0.03510 -0.03465 1.92368 A31 1.97937 -0.00178 0.00000 0.01431 0.01374 1.99311 A32 1.94824 -0.00101 0.00000 0.01339 0.01286 1.96110 A33 1.91098 0.01476 0.00000 0.03384 0.03231 1.94330 A34 2.00781 0.00403 0.00000 0.01368 0.01350 2.02131 A35 2.09149 0.00027 0.00000 0.00292 0.00295 2.09444 A36 2.18388 -0.00429 0.00000 -0.01663 -0.01660 2.16728 A37 2.00505 0.00149 0.00000 0.01146 0.01130 2.01635 A38 2.09293 0.00121 0.00000 0.00414 0.00414 2.09707 A39 2.18520 -0.00270 0.00000 -0.01564 -0.01562 2.16958 A40 1.92796 0.00074 0.00000 0.00729 0.00702 1.93499 A41 1.91074 0.00041 0.00000 0.00259 0.00262 1.91336 A42 1.89553 -0.00254 0.00000 -0.00745 -0.00736 1.88817 A43 1.93093 0.00323 0.00000 0.00334 0.00349 1.93442 A44 1.92171 -0.00089 0.00000 -0.00395 -0.00398 1.91773 A45 1.87590 -0.00111 0.00000 -0.00228 -0.00231 1.87359 A46 1.92795 -0.00058 0.00000 0.00743 0.00707 1.93501 A47 1.91184 0.00249 0.00000 0.00344 0.00349 1.91533 A48 1.89411 -0.00400 0.00000 -0.00861 -0.00849 1.88562 A49 1.93100 0.00307 0.00000 0.00333 0.00352 1.93452 A50 1.92184 0.00011 0.00000 -0.00394 -0.00396 1.91788 A51 1.87602 -0.00122 0.00000 -0.00214 -0.00218 1.87384 D1 -0.01730 0.00128 0.00000 0.00562 0.00538 -0.01192 D2 3.13398 0.00015 0.00000 -0.00134 -0.00174 3.13224 D3 0.01063 0.00007 0.00000 -0.00269 -0.00253 0.00810 D4 -2.10678 -0.00887 0.00000 -0.05135 -0.05177 -2.15855 D5 2.05645 0.00284 0.00000 -0.01291 -0.01325 2.04320 D6 3.14041 0.00169 0.00000 0.00593 0.00619 -3.13658 D7 1.02300 -0.00725 0.00000 -0.04272 -0.04305 0.97995 D8 -1.09694 0.00447 0.00000 -0.00428 -0.00453 -1.10148 D9 0.01701 -0.00213 0.00000 -0.00624 -0.00602 0.01098 D10 -3.13777 -0.00254 0.00000 -0.00296 -0.00258 -3.14035 D11 -0.00988 0.00213 0.00000 0.00426 0.00419 -0.00568 D12 2.09784 0.00730 0.00000 0.04373 0.04435 2.14220 D13 -1.89542 -0.00719 0.00000 -0.00948 -0.00912 -1.90454 D14 -2.31454 -0.00281 0.00000 0.00142 0.00134 -2.31321 D15 -3.13549 0.00226 0.00000 0.00001 -0.00018 -3.13568 D16 -1.02777 0.00743 0.00000 0.03948 0.03997 -0.98780 D17 1.26215 -0.00706 0.00000 -0.01373 -0.01350 1.24865 D18 0.84302 -0.00268 0.00000 -0.00284 -0.00304 0.83998 D19 -0.00046 -0.00129 0.00000 -0.00093 -0.00099 -0.00145 D20 2.09034 0.00960 0.00000 0.04917 0.04929 2.13963 D21 -2.09567 0.00623 0.00000 0.02460 0.02456 -2.07111 D22 -2.08619 -0.01057 0.00000 -0.04540 -0.04543 -2.13162 D23 0.00460 0.00032 0.00000 0.00470 0.00486 0.00946 D24 2.10178 -0.00304 0.00000 -0.01987 -0.01987 2.08190 D25 2.09408 -0.00733 0.00000 -0.02666 -0.02671 2.06737 D26 -2.09831 0.00356 0.00000 0.02345 0.02358 -2.07473 D27 -0.00113 0.00020 0.00000 -0.00113 -0.00116 -0.00229 D28 2.10700 -0.00640 0.00000 -0.02631 -0.02631 2.08069 D29 -2.08539 0.00449 0.00000 0.02379 0.02398 -2.06141 D30 0.01179 0.00113 0.00000 -0.00078 -0.00076 0.01103 D31 2.97730 0.00440 0.00000 0.00715 0.00681 2.98411 D32 0.82933 0.00638 0.00000 0.00967 0.00915 0.83848 D33 1.03352 -0.00313 0.00000 -0.00373 -0.00370 1.02983 D34 -1.11445 -0.00116 0.00000 -0.00121 -0.00136 -1.11581 D35 -1.04647 -0.00487 0.00000 -0.02178 -0.02101 -1.06748 D36 3.08874 -0.00290 0.00000 -0.01925 -0.01867 3.07007 D37 1.15595 -0.00401 0.00000 0.00142 0.00153 1.15748 D38 -2.99188 -0.00611 0.00000 0.00165 0.00160 -2.99028 D39 -0.95771 -0.00191 0.00000 0.00791 0.00808 -0.94962 D40 -3.11294 0.00251 0.00000 0.00198 0.00213 -3.11081 D41 -0.97759 0.00041 0.00000 0.00221 0.00220 -0.97539 D42 1.05659 0.00461 0.00000 0.00847 0.00869 1.06527 D43 -0.97681 0.00276 0.00000 0.00973 0.00955 -0.96725 D44 1.15854 0.00066 0.00000 0.00997 0.00962 1.16817 D45 -3.09047 0.00486 0.00000 0.01622 0.01611 -3.07436 D46 1.04702 0.00129 0.00000 0.00391 0.00401 1.05103 D47 -2.09258 0.00130 0.00000 0.01986 0.01986 -2.07271 D48 3.12682 -0.00416 0.00000 -0.01433 -0.01444 3.11238 D49 -0.01278 -0.00414 0.00000 0.00162 0.00142 -0.01137 D50 -0.95782 0.01251 0.00000 0.04922 0.04983 -0.90798 D51 2.18577 0.01252 0.00000 0.06517 0.06569 2.25146 D52 -1.07165 -0.00424 0.00000 -0.00615 -0.00624 -1.07789 D53 1.05887 0.00055 0.00000 0.00448 0.00454 1.06340 D54 3.10233 -0.00199 0.00000 -0.00104 -0.00095 3.10138 D55 3.13121 0.00217 0.00000 0.01578 0.01583 -3.13615 D56 -1.02147 0.00696 0.00000 0.02642 0.02661 -0.99486 D57 1.02200 0.00442 0.00000 0.02089 0.02112 1.04312 D58 0.91413 -0.01306 0.00000 -0.04799 -0.04855 0.86559 D59 3.04464 -0.00827 0.00000 -0.03735 -0.03777 3.00688 D60 -1.19508 -0.01081 0.00000 -0.04288 -0.04326 -1.23833 D61 -1.21383 0.00619 0.00000 -0.00525 -0.00540 -1.21923 D62 1.92523 0.00723 0.00000 -0.02241 -0.02246 1.90277 D63 -3.13355 -0.00416 0.00000 0.00901 0.00901 -3.12454 D64 0.00551 -0.00312 0.00000 -0.00816 -0.00805 -0.00254 D65 0.96104 -0.01306 0.00000 -0.04574 -0.04627 0.91477 D66 -2.18309 -0.01202 0.00000 -0.06290 -0.06333 -2.24643 D67 1.25010 -0.00321 0.00000 0.01007 0.01026 1.26036 D68 -0.88123 -0.00832 0.00000 -0.00123 -0.00120 -0.88242 D69 -2.92463 -0.00597 0.00000 0.00432 0.00430 -2.92033 D70 -3.12172 0.00541 0.00000 -0.00740 -0.00741 -3.12913 D71 1.03014 0.00030 0.00000 -0.01870 -0.01887 1.01127 D72 -1.01327 0.00265 0.00000 -0.01315 -0.01337 -1.02664 D73 -0.91530 0.01348 0.00000 0.04653 0.04703 -0.86827 D74 -3.04662 0.00837 0.00000 0.03523 0.03557 -3.01105 D75 1.19316 0.01072 0.00000 0.04078 0.04107 1.23423 D76 -0.00217 0.00138 0.00000 -0.00246 -0.00246 -0.00463 D77 -3.14108 0.00027 0.00000 0.01571 0.01537 -3.12570 D78 3.13731 0.00137 0.00000 -0.01935 -0.01902 3.11828 D79 -0.00160 0.00026 0.00000 -0.00117 -0.00120 -0.00279 D80 -0.00003 -0.00166 0.00000 0.00036 0.00036 0.00033 D81 2.11998 0.00314 0.00000 0.01190 0.01197 2.13195 D82 -2.09187 0.00361 0.00000 0.00885 0.00897 -2.08290 D83 -2.11863 -0.00482 0.00000 -0.01000 -0.01008 -2.12870 D84 0.00139 -0.00002 0.00000 0.00154 0.00153 0.00292 D85 2.07272 0.00045 0.00000 -0.00151 -0.00147 2.07125 D86 2.09350 -0.00491 0.00000 -0.00679 -0.00689 2.08661 D87 -2.06967 -0.00011 0.00000 0.00475 0.00472 -2.06495 D88 0.00166 0.00036 0.00000 0.00170 0.00172 0.00338 Item Value Threshold Converged? Maximum Force 0.050183 0.000450 NO RMS Force 0.008870 0.000300 NO Maximum Displacement 0.111925 0.001800 NO RMS Displacement 0.025250 0.001200 NO Predicted change in Energy=-1.051713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.693128 -1.043976 -0.383123 2 8 0 -2.405521 0.114316 0.005542 3 6 0 -1.667518 1.256104 -0.360635 4 6 0 -0.395299 0.844354 -1.046427 5 6 0 -0.418244 -0.647175 -1.059158 6 1 0 -0.318352 1.285483 -2.057011 7 1 0 -0.345620 -1.084334 -2.071390 8 8 0 -2.192354 -2.129026 -0.128885 9 8 0 -2.138193 2.351712 -0.097196 10 6 0 1.500890 -1.428279 0.199995 11 6 0 1.468058 1.203233 0.180485 12 1 0 1.471023 2.307029 0.145759 13 1 0 1.513943 -2.532233 0.171726 14 6 0 2.630152 -0.785888 -0.466144 15 6 0 2.617004 0.579907 -0.474870 16 6 0 1.296883 -0.875929 1.611258 17 6 0 1.277873 0.666086 1.600189 18 1 0 0.327834 1.051976 2.022536 19 1 0 2.103102 1.058108 2.229147 20 1 0 0.355416 -1.278899 2.036469 21 1 0 2.129923 -1.238534 2.248933 22 1 0 3.406618 -1.393881 -0.931080 23 1 0 3.381477 1.198604 -0.944587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414286 0.000000 3 C 2.300333 1.407982 0.000000 4 C 2.385398 2.383398 1.502794 0.000000 5 C 1.496597 2.379648 2.381405 1.491760 0.000000 6 H 3.180926 3.159435 2.167672 1.105348 2.177350 7 H 2.160475 3.161265 3.186181 2.184686 1.104987 8 O 1.221146 2.257454 3.433405 3.593366 2.491738 9 O 3.436646 2.255650 1.221184 2.492157 3.588442 10 C 3.269474 4.204457 4.190349 3.211536 2.424596 11 C 3.919273 4.027526 3.182365 2.259693 2.918709 12 H 4.639051 4.455922 3.348330 2.654032 3.707893 13 H 3.578836 4.732234 4.975600 4.065764 2.966793 14 C 4.331772 5.137203 4.759289 3.485365 3.108637 15 C 4.606805 5.066886 4.339058 3.077431 3.325636 16 C 3.598049 4.155323 4.149892 3.589728 3.181998 17 C 3.960389 4.051511 3.587238 3.136218 3.416664 18 H 3.776837 3.524018 3.114900 3.159837 3.597302 19 H 5.064985 5.114963 4.578619 4.125177 4.480862 20 H 3.179016 3.699796 4.032941 3.817856 3.252773 21 H 4.645567 5.237678 5.239621 4.644843 4.217384 22 H 5.141021 6.077243 5.752798 4.413340 3.899172 23 H 5.576381 5.963872 5.082977 3.794720 4.225862 6 7 8 9 10 6 H 0.000000 7 H 2.370017 0.000000 8 O 4.346082 2.876653 0.000000 9 O 2.879156 4.349387 4.481177 0.000000 10 C 3.970922 2.947386 3.773494 5.255433 0.000000 11 C 2.864335 3.686914 4.959665 3.794886 2.631789 12 H 3.016225 4.440415 5.759717 3.617660 3.735821 13 H 4.785345 3.253606 3.740265 6.104370 1.104392 14 C 3.938923 3.394275 5.017403 5.719945 1.460014 15 C 3.408419 3.754426 5.530638 5.088598 2.394570 16 C 4.553776 4.037715 4.095501 5.013604 1.529174 17 C 4.038155 4.379519 4.779626 4.170366 2.529159 18 H 4.137002 4.666647 4.593336 3.501980 3.293840 19 H 4.928112 5.392673 5.845433 5.007381 3.265309 20 H 4.877150 4.171787 3.450016 4.894073 2.169576 21 H 5.559304 4.981695 5.012891 6.050703 2.151705 22 H 4.724628 3.933881 5.703722 6.743127 2.216374 23 H 3.864424 4.513618 6.542636 5.702147 3.427418 11 12 13 14 15 11 C 0.000000 12 H 1.104346 0.000000 13 H 3.735757 4.839521 0.000000 14 C 2.392737 3.359187 2.168530 0.000000 15 C 1.462225 2.163655 3.364557 1.365886 0.000000 16 C 2.529689 3.508452 2.205155 2.470083 2.866026 17 C 1.529789 2.201219 3.510766 2.864719 2.471147 18 H 2.171668 2.530678 4.204629 3.856415 3.420553 19 H 2.149734 2.509947 4.179789 3.307974 2.793650 20 H 3.292966 4.204550 2.527903 3.417682 3.857040 21 H 3.267838 4.174746 2.523465 2.797634 3.311054 22 H 3.426162 4.313101 2.468652 1.090285 2.174272 23 H 2.219680 2.463187 4.318910 2.175226 1.089880 16 17 18 19 20 16 C 0.000000 17 C 1.542172 0.000000 18 H 2.196594 1.108992 0.000000 19 H 2.184554 1.109177 1.787261 0.000000 20 H 1.108850 2.196414 2.331080 2.924574 0.000000 21 H 1.109986 2.185048 2.923221 2.296884 1.787637 22 H 3.344059 3.896452 4.917822 4.206951 4.257863 23 H 3.896352 3.344339 4.260288 3.424408 4.917495 21 22 23 21 H 0.000000 22 H 3.430242 0.000000 23 H 4.207683 2.592643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.616214 1.213847 -0.161893 2 8 0 2.376797 0.136545 0.349126 3 6 0 1.815411 -1.076795 -0.092536 4 6 0 0.619913 -0.801078 -0.960381 5 6 0 0.496717 0.684986 -1.002627 6 1 0 0.732329 -1.255506 -1.961706 7 1 0 0.526704 1.104743 -2.024341 8 8 0 1.964087 2.345738 0.136444 9 8 0 2.349665 -2.117139 0.258959 10 6 0 -1.650555 1.277749 -0.045276 11 6 0 -1.355001 -1.337032 -0.001904 12 1 0 -1.243714 -2.435707 -0.012349 13 1 0 -1.768621 2.374475 -0.099447 14 6 0 -2.603760 0.519361 -0.850191 15 6 0 -2.454396 -0.838132 -0.826846 16 6 0 -1.596831 0.759754 1.392488 17 6 0 -1.423918 -0.772478 1.418231 18 1 0 -0.510572 -1.057072 1.979183 19 1 0 -2.287726 -1.241060 1.932565 20 1 0 -0.770407 1.259109 1.937664 21 1 0 -2.544261 1.041187 1.897701 22 1 0 -3.362069 1.042134 -1.433627 23 1 0 -3.078809 -1.534553 -1.386263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2227467 0.6843659 0.5521861 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 779.2532860413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.427804820 A.U. after 15 cycles Convg = 0.4205D-08 -V/T = 2.0064 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001801245 -0.012434484 0.008647653 2 8 0.006868152 0.001019273 0.002736335 3 6 0.001187333 0.012163020 0.011340106 4 6 0.017624544 -0.030501430 0.005399071 5 6 0.002044634 0.010232030 -0.003967294 6 1 0.014798160 0.006987156 0.015889268 7 1 0.013263634 -0.006830299 0.015304502 8 8 0.005781094 -0.009639760 -0.004599632 9 8 0.006740586 0.009462171 -0.004892917 10 6 0.014416764 -0.013083849 -0.006345555 11 6 0.009181720 0.035909681 -0.010606022 12 1 -0.003578662 -0.009471513 -0.001679818 13 1 -0.009535680 0.009818685 -0.005910495 14 6 -0.016088945 -0.012563534 -0.000289018 15 6 -0.016622178 0.011426161 -0.001510413 16 6 -0.021014210 -0.007705340 0.001843074 17 6 -0.022168954 0.005408221 0.000563844 18 1 0.008273390 -0.002324181 -0.000970552 19 1 -0.006656627 0.000606667 -0.006317820 20 1 0.008311377 0.002230032 -0.001209928 21 1 -0.006590832 -0.000681439 -0.005677158 22 1 -0.003909477 0.003278222 -0.003904276 23 1 -0.004127068 -0.003305491 -0.003842956 ------------------------------------------------------------------- Cartesian Forces: Max 0.035909681 RMS 0.010580303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042248120 RMS 0.007373753 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 1 2 3 Eigenvalues --- -0.03655 -0.01003 -0.00026 0.00239 0.00591 Eigenvalues --- 0.00797 0.01298 0.01319 0.01560 0.01756 Eigenvalues --- 0.01926 0.02184 0.02511 0.02662 0.02946 Eigenvalues --- 0.03070 0.03108 0.03578 0.03824 0.04022 Eigenvalues --- 0.04201 0.04269 0.04469 0.05110 0.05425 Eigenvalues --- 0.06450 0.06716 0.07209 0.07376 0.08509 Eigenvalues --- 0.08699 0.10501 0.10827 0.11077 0.11821 Eigenvalues --- 0.13918 0.14346 0.15471 0.18071 0.21278 Eigenvalues --- 0.22172 0.22270 0.23091 0.23567 0.24262 Eigenvalues --- 0.25698 0.28392 0.28672 0.28817 0.29291 Eigenvalues --- 0.29340 0.29408 0.29507 0.29849 0.30094 Eigenvalues --- 0.30451 0.33265 0.34801 0.34895 0.37401 Eigenvalues --- 0.53656 0.83960 0.849431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01077 -0.01359 0.00268 -0.00143 -0.00467 R6 R7 R8 R9 R10 1 0.00308 -0.08601 0.00035 0.48435 0.22283 R11 R12 R13 R14 R15 1 -0.00127 0.73940 0.00149 -0.07456 -0.01268 R16 R17 R18 R19 R20 1 -0.01853 -0.06893 -0.01019 0.04634 0.00052 R21 R22 R23 R24 R25 1 0.00068 0.00719 -0.00025 0.00208 0.00042 R26 A1 A2 A3 A4 1 0.00171 -0.00769 -0.00103 0.00872 -0.01393 A5 A6 A7 A8 A9 1 -0.00670 0.00502 0.00173 0.01271 0.02555 A10 A11 A12 A13 A14 1 -0.01895 -0.00883 0.02467 -0.01663 -0.03293 A15 A16 A17 A18 A19 1 -0.02798 -0.01885 0.01553 0.02628 -0.01466 A20 A21 A22 A23 A24 1 0.02867 -0.02337 -0.03417 0.00917 -0.05761 A25 A26 A27 A28 A29 1 -0.05120 0.02094 0.01817 0.04478 -0.00614 A30 A31 A32 A33 A34 1 -0.00632 0.03562 0.03824 0.03712 0.01708 A35 A36 A37 A38 A39 1 0.00081 -0.01827 0.01386 0.00224 -0.01662 A40 A41 A42 A43 A44 1 0.01110 0.00578 -0.00978 0.00138 -0.00857 A45 A46 A47 A48 A49 1 -0.00059 0.01192 0.00212 -0.00723 0.00224 A50 A51 D1 D2 D3 1 -0.00853 -0.00124 -0.00616 -0.00595 0.00328 D4 D5 D6 D7 D8 1 -0.05854 -0.02306 0.00299 -0.05883 -0.02334 D9 D10 D11 D12 D13 1 0.00671 0.01143 -0.00466 0.04871 0.01617 D14 D15 D16 D17 D18 1 0.03235 -0.01028 0.04309 0.01055 0.02672 D19 D20 D21 D22 D23 1 0.00077 0.06253 0.02141 -0.05401 0.00776 D24 D25 D26 D27 D28 1 -0.03337 -0.02231 0.03945 -0.00167 -0.02267 D29 D30 D31 D32 D33 1 0.03909 -0.00203 0.01833 -0.01998 0.01987 D34 D35 D36 D37 D38 1 -0.01844 0.01300 -0.02531 0.00494 0.00226 D39 D40 D41 D42 D43 1 0.00707 0.00229 -0.00039 0.00442 0.00329 D44 D45 D46 D47 D48 1 0.00061 0.00542 0.00451 0.02713 -0.01099 D49 D50 D51 D52 D53 1 0.01163 0.07485 0.09747 0.00254 0.01564 D54 D55 D56 D57 D58 1 0.01257 0.01348 0.02658 0.02352 -0.07156 D59 D60 D61 D62 D63 1 -0.05846 -0.06153 -0.07184 -0.10047 0.05749 D64 D65 D66 D67 D68 1 0.02886 -0.05920 -0.08783 0.07101 0.05872 D69 D70 D71 D72 D73 1 0.06314 -0.05503 -0.06733 -0.06291 0.05801 D74 D75 D76 D77 D78 1 0.04571 0.05013 -0.00975 0.01997 -0.03318 D79 D80 D81 D82 D83 1 -0.00347 0.00738 0.01985 0.01433 -0.00854 D84 D85 D86 D87 D88 1 0.00392 -0.00160 -0.00327 0.00919 0.00367 RFO step: Lambda0=2.002577006D-02 Lambda=-5.72478799D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.02728460 RMS(Int)= 0.00060043 Iteration 2 RMS(Cart)= 0.00068234 RMS(Int)= 0.00034827 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00034827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67261 0.01084 0.00000 0.01279 0.01271 2.68533 R2 2.82816 -0.00513 0.00000 -0.01088 -0.01080 2.81736 R3 2.30763 0.00524 0.00000 0.00078 0.00078 2.30842 R4 2.66070 0.00993 0.00000 0.00728 0.00715 2.66785 R5 2.83987 -0.00386 0.00000 -0.00642 -0.00643 2.83344 R6 2.30770 0.00484 0.00000 0.00085 0.00085 2.30856 R7 2.81902 -0.00665 0.00000 -0.04717 -0.04755 2.77147 R8 2.08880 -0.01071 0.00000 -0.01108 -0.01108 2.07772 R9 4.27020 -0.03044 0.00000 0.04729 0.04728 4.31748 R10 5.01539 -0.00962 0.00000 0.03189 0.03194 5.04733 R11 2.08812 -0.01045 0.00000 -0.01147 -0.01147 2.07665 R12 4.58182 -0.04225 0.00000 0.08730 0.08703 4.66885 R13 2.08700 -0.00978 0.00000 -0.00903 -0.00903 2.07797 R14 2.75903 -0.01015 0.00000 -0.03664 -0.03658 2.72245 R15 2.88972 0.00134 0.00000 -0.00498 -0.00488 2.88484 R16 2.08691 -0.00742 0.00000 -0.00930 -0.00935 2.07757 R17 2.76320 -0.01214 0.00000 -0.03535 -0.03518 2.72802 R18 2.89088 -0.00025 0.00000 -0.00451 -0.00442 2.88647 R19 2.58115 0.01468 0.00000 0.02080 0.02105 2.60220 R20 2.06034 -0.00295 0.00000 -0.00195 -0.00195 2.05839 R21 2.05958 -0.00311 0.00000 -0.00216 -0.00216 2.05741 R22 2.91428 0.01456 0.00000 0.01204 0.01230 2.92658 R23 2.09542 -0.00833 0.00000 -0.00756 -0.00756 2.08787 R24 2.09757 -0.00798 0.00000 -0.00622 -0.00622 2.09135 R25 2.09569 -0.00827 0.00000 -0.00756 -0.00756 2.08813 R26 2.09604 -0.00832 0.00000 -0.00648 -0.00648 2.08956 A1 1.91355 -0.00830 0.00000 -0.01008 -0.00998 1.90357 A2 2.05395 0.01671 0.00000 0.01369 0.01362 2.06757 A3 2.31568 -0.00841 0.00000 -0.00359 -0.00365 2.31203 A4 1.90568 0.00341 0.00000 -0.00403 -0.00418 1.90150 A5 1.91796 -0.00657 0.00000 -0.00855 -0.00859 1.90937 A6 2.05943 0.01663 0.00000 0.01611 0.01613 2.07556 A7 2.30574 -0.01006 0.00000 -0.00752 -0.00751 2.29824 A8 1.83881 0.00413 0.00000 0.00972 0.00989 1.84870 A9 1.94637 0.00455 0.00000 0.02450 0.02326 1.96963 A10 1.98974 -0.00930 0.00000 -0.03537 -0.03545 1.95429 A11 1.81246 -0.00935 0.00000 -0.03298 -0.03297 1.77950 A12 1.97392 0.00037 0.00000 0.02082 0.02061 1.99453 A13 1.74783 0.00775 0.00000 0.01738 0.01731 1.76514 A14 2.17205 0.00616 0.00000 0.01272 0.01267 2.18472 A15 1.95586 -0.00665 0.00000 -0.03450 -0.03450 1.92136 A16 1.71307 -0.00634 0.00000 -0.03573 -0.03554 1.67753 A17 1.84870 0.00734 0.00000 0.01300 0.01290 1.86161 A18 1.94431 0.00311 0.00000 0.02415 0.02287 1.96718 A19 1.93292 -0.00997 0.00000 -0.02897 -0.02878 1.90414 A20 1.98490 0.00174 0.00000 0.02497 0.02446 2.00936 A21 1.88126 0.00206 0.00000 -0.00322 -0.00357 1.87769 A22 1.87157 -0.00469 0.00000 -0.03157 -0.03108 1.84049 A23 1.89451 -0.00170 0.00000 -0.00778 -0.00777 1.88674 A24 1.80650 -0.00615 0.00000 -0.03194 -0.03122 1.77528 A25 1.83104 -0.00925 0.00000 -0.03646 -0.03595 1.79509 A26 2.00313 0.00220 0.00000 0.01784 0.01700 2.02014 A27 1.96737 0.00342 0.00000 0.01363 0.01276 1.98014 A28 1.94479 0.00894 0.00000 0.03311 0.03149 1.97628 A29 1.91440 -0.01035 0.00000 -0.03039 -0.02973 1.88467 A30 1.92368 -0.01404 0.00000 -0.03672 -0.03625 1.88743 A31 1.99311 -0.00111 0.00000 0.01484 0.01421 2.00731 A32 1.96110 -0.00056 0.00000 0.01329 0.01267 1.97377 A33 1.94330 0.01163 0.00000 0.03261 0.03098 1.97428 A34 2.02131 0.00322 0.00000 0.01272 0.01248 2.03379 A35 2.09444 0.00038 0.00000 0.00258 0.00264 2.09708 A36 2.16728 -0.00360 0.00000 -0.01559 -0.01553 2.15175 A37 2.01635 0.00135 0.00000 0.01095 0.01080 2.02715 A38 2.09707 0.00107 0.00000 0.00354 0.00352 2.10059 A39 2.16958 -0.00241 0.00000 -0.01485 -0.01485 2.15473 A40 1.93499 0.00072 0.00000 0.00747 0.00715 1.94213 A41 1.91336 0.00045 0.00000 0.00269 0.00275 1.91611 A42 1.88817 -0.00216 0.00000 -0.00730 -0.00721 1.88096 A43 1.93442 0.00252 0.00000 0.00304 0.00320 1.93762 A44 1.91773 -0.00078 0.00000 -0.00390 -0.00391 1.91382 A45 1.87359 -0.00093 0.00000 -0.00259 -0.00263 1.87096 A46 1.93501 -0.00019 0.00000 0.00730 0.00697 1.94199 A47 1.91533 0.00203 0.00000 0.00364 0.00368 1.91901 A48 1.88562 -0.00329 0.00000 -0.00809 -0.00797 1.87765 A49 1.93452 0.00236 0.00000 0.00283 0.00300 1.93752 A50 1.91788 -0.00008 0.00000 -0.00378 -0.00380 1.91408 A51 1.87384 -0.00098 0.00000 -0.00252 -0.00256 1.87128 D1 -0.01192 0.00104 0.00000 0.00433 0.00410 -0.00782 D2 3.13224 -0.00026 0.00000 -0.00253 -0.00291 3.12933 D3 0.00810 0.00007 0.00000 -0.00169 -0.00153 0.00657 D4 -2.15855 -0.00887 0.00000 -0.05595 -0.05641 -2.21496 D5 2.04320 0.00159 0.00000 -0.01288 -0.01318 2.03002 D6 -3.13658 0.00169 0.00000 0.00661 0.00686 -3.12972 D7 0.97995 -0.00725 0.00000 -0.04765 -0.04801 0.93194 D8 -1.10148 0.00321 0.00000 -0.00458 -0.00479 -1.10627 D9 0.01098 -0.00174 0.00000 -0.00520 -0.00499 0.00599 D10 -3.14035 -0.00180 0.00000 -0.00095 -0.00058 -3.14093 D11 -0.00568 0.00175 0.00000 0.00396 0.00388 -0.00180 D12 2.14220 0.00755 0.00000 0.05006 0.05071 2.19291 D13 -1.90454 -0.00561 0.00000 -0.00641 -0.00612 -1.91067 D14 -2.31321 -0.00242 0.00000 0.00278 0.00266 -2.31055 D15 -3.13568 0.00162 0.00000 -0.00128 -0.00147 -3.13714 D16 -0.98780 0.00741 0.00000 0.04482 0.04536 -0.94244 D17 1.24865 -0.00575 0.00000 -0.01165 -0.01147 1.23718 D18 0.83998 -0.00256 0.00000 -0.00246 -0.00269 0.83729 D19 -0.00145 -0.00108 0.00000 -0.00134 -0.00140 -0.00285 D20 2.13963 0.00907 0.00000 0.05367 0.05382 2.19345 D21 -2.07111 0.00566 0.00000 0.02719 0.02718 -2.04393 D22 -2.13162 -0.00972 0.00000 -0.05053 -0.05060 -2.18222 D23 0.00946 0.00044 0.00000 0.00448 0.00462 0.01408 D24 2.08190 -0.00297 0.00000 -0.02200 -0.02202 2.05988 D25 2.06737 -0.00664 0.00000 -0.02954 -0.02962 2.03775 D26 -2.07473 0.00352 0.00000 0.02547 0.02560 -2.04913 D27 -0.00229 0.00011 0.00000 -0.00101 -0.00104 -0.00333 D28 2.08069 -0.00597 0.00000 -0.02947 -0.02950 2.05119 D29 -2.06141 0.00419 0.00000 0.02553 0.02572 -2.03569 D30 0.01103 0.00078 0.00000 -0.00094 -0.00092 0.01011 D31 2.98411 0.00314 0.00000 0.00376 0.00350 2.98761 D32 0.83848 0.00481 0.00000 0.00760 0.00702 0.84550 D33 1.02983 -0.00245 0.00000 -0.00389 -0.00380 1.02603 D34 -1.11581 -0.00078 0.00000 -0.00006 -0.00028 -1.11609 D35 -1.06748 -0.00438 0.00000 -0.02287 -0.02199 -1.08948 D36 3.07007 -0.00270 0.00000 -0.01903 -0.01847 3.05159 D37 1.15748 -0.00274 0.00000 0.00266 0.00276 1.16025 D38 -2.99028 -0.00440 0.00000 0.00205 0.00207 -2.98822 D39 -0.94962 -0.00080 0.00000 0.01065 0.01078 -0.93885 D40 -3.11081 0.00187 0.00000 0.00084 0.00099 -3.10982 D41 -0.97539 0.00021 0.00000 0.00024 0.00029 -0.97510 D42 1.06527 0.00381 0.00000 0.00884 0.00900 1.07427 D43 -0.96725 0.00241 0.00000 0.01053 0.01031 -0.95695 D44 1.16817 0.00075 0.00000 0.00992 0.00961 1.17777 D45 -3.07436 0.00435 0.00000 0.01853 0.01832 -3.05604 D46 1.05103 0.00139 0.00000 0.00777 0.00782 1.05885 D47 -2.07271 0.00174 0.00000 0.02494 0.02490 -2.04781 D48 3.11238 -0.00355 0.00000 -0.01325 -0.01338 3.09900 D49 -0.01137 -0.00320 0.00000 0.00391 0.00370 -0.00766 D50 -0.90798 0.01153 0.00000 0.05259 0.05314 -0.85484 D51 2.25146 0.01187 0.00000 0.06976 0.07022 2.32168 D52 -1.07789 -0.00359 0.00000 -0.00833 -0.00841 -1.08630 D53 1.06340 0.00038 0.00000 0.00234 0.00240 1.06580 D54 3.10138 -0.00170 0.00000 -0.00341 -0.00331 3.09807 D55 -3.13615 0.00237 0.00000 0.01633 0.01634 -3.11981 D56 -0.99486 0.00633 0.00000 0.02700 0.02714 -0.96771 D57 1.04312 0.00426 0.00000 0.02125 0.02144 1.06456 D58 0.86559 -0.01166 0.00000 -0.05000 -0.05051 0.81507 D59 3.00688 -0.00770 0.00000 -0.03934 -0.03971 2.96717 D60 -1.23833 -0.00977 0.00000 -0.04509 -0.04542 -1.28375 D61 -1.21923 0.00518 0.00000 -0.00317 -0.00329 -1.22252 D62 1.90277 0.00555 0.00000 -0.02269 -0.02275 1.88001 D63 -3.12454 -0.00335 0.00000 0.01143 0.01148 -3.11306 D64 -0.00254 -0.00298 0.00000 -0.00809 -0.00798 -0.01053 D65 0.91477 -0.01193 0.00000 -0.04870 -0.04921 0.86555 D66 -2.24643 -0.01156 0.00000 -0.06823 -0.06867 -2.31510 D67 1.26036 -0.00286 0.00000 0.00743 0.00761 1.26797 D68 -0.88242 -0.00710 0.00000 -0.00355 -0.00351 -0.88593 D69 -2.92033 -0.00517 0.00000 0.00206 0.00205 -2.91827 D70 -3.12913 0.00414 0.00000 -0.01028 -0.01030 -3.13943 D71 1.01127 -0.00010 0.00000 -0.02125 -0.02142 0.98985 D72 -1.02664 0.00184 0.00000 -0.01564 -0.01585 -1.04249 D73 -0.86827 0.01210 0.00000 0.04926 0.04974 -0.81853 D74 -3.01105 0.00786 0.00000 0.03829 0.03862 -2.97243 D75 1.23423 0.00979 0.00000 0.04390 0.04419 1.27842 D76 -0.00463 0.00095 0.00000 -0.00271 -0.00274 -0.00737 D77 -3.12570 0.00052 0.00000 0.01748 0.01714 -3.10856 D78 3.11828 0.00064 0.00000 -0.02045 -0.02019 3.09809 D79 -0.00279 0.00020 0.00000 -0.00026 -0.00031 -0.00310 D80 0.00033 -0.00129 0.00000 -0.00036 -0.00034 -0.00001 D81 2.13195 0.00278 0.00000 0.01125 0.01134 2.14329 D82 -2.08290 0.00298 0.00000 0.00751 0.00763 -2.07528 D83 -2.12870 -0.00409 0.00000 -0.01100 -0.01105 -2.13976 D84 0.00292 -0.00002 0.00000 0.00062 0.00062 0.00354 D85 2.07125 0.00017 0.00000 -0.00313 -0.00309 2.06816 D86 2.08661 -0.00401 0.00000 -0.00722 -0.00732 2.07929 D87 -2.06495 0.00006 0.00000 0.00439 0.00435 -2.06059 D88 0.00338 0.00025 0.00000 0.00064 0.00065 0.00403 Item Value Threshold Converged? Maximum Force 0.042248 0.000450 NO RMS Force 0.007374 0.000300 NO Maximum Displacement 0.115932 0.001800 NO RMS Displacement 0.027217 0.001200 NO Predicted change in Energy=-1.113331D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671408 -1.047408 -0.369928 2 8 0 -2.371899 0.116367 0.047470 3 6 0 -1.636422 1.257592 -0.339515 4 6 0 -0.391083 0.828222 -1.055718 5 6 0 -0.422132 -0.637946 -1.073052 6 1 0 -0.288604 1.289989 -2.048258 7 1 0 -0.325849 -1.095002 -2.067761 8 8 0 -2.151182 -2.140311 -0.109947 9 8 0 -2.076845 2.364289 -0.068140 10 6 0 1.529160 -1.441073 0.212081 11 6 0 1.486436 1.215132 0.187313 12 1 0 1.476957 2.313616 0.143410 13 1 0 1.532583 -2.540118 0.176905 14 6 0 2.617549 -0.789715 -0.471027 15 6 0 2.601030 0.587172 -0.481525 16 6 0 1.271414 -0.878641 1.607687 17 6 0 1.246413 0.669774 1.593756 18 1 0 0.288717 1.054136 1.988835 19 1 0 2.049733 1.060840 2.245233 20 1 0 0.325265 -1.286657 2.006461 21 1 0 2.084873 -1.231834 2.269738 22 1 0 3.381215 -1.382250 -0.973215 23 1 0 3.350043 1.192583 -0.989268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421014 0.000000 3 C 2.305465 1.411764 0.000000 4 C 2.372240 2.376424 1.499391 0.000000 5 C 1.490883 2.371951 2.367624 1.466599 0.000000 6 H 3.192547 3.179557 2.176572 1.099485 2.164668 7 H 2.166894 3.182442 3.199865 2.174230 1.098916 8 O 1.221561 2.272904 3.444332 3.578354 2.484811 9 O 3.448932 2.270149 1.221637 2.485278 3.572302 10 C 3.276788 4.203686 4.196184 3.231771 2.470652 11 C 3.924485 4.014174 3.167269 2.284710 2.943646 12 H 4.633810 4.432922 3.322880 2.670932 3.714571 13 H 3.576698 4.724262 4.973116 4.070081 3.000260 14 C 4.297881 5.097492 4.722821 3.465754 3.102440 15 C 4.575810 5.023099 4.292509 3.056231 3.315167 16 C 3.549598 4.086325 4.100073 3.573654 3.180000 17 C 3.913879 3.973593 3.520484 3.118687 3.406764 18 H 3.717841 3.424498 3.027998 3.127693 3.569818 19 H 5.013050 5.027228 4.506371 4.111930 4.472920 20 H 3.113065 3.616742 3.978068 3.789829 3.234630 21 H 4.594725 5.159355 5.182034 4.629562 4.220429 22 H 5.099517 6.032078 5.705000 4.373011 3.876777 23 H 5.533183 5.913856 5.029040 3.759415 4.193705 6 7 8 9 10 6 H 0.000000 7 H 2.385361 0.000000 8 O 4.358119 2.873595 0.000000 9 O 2.876247 4.362473 4.505408 0.000000 10 C 3.983979 2.959476 3.759993 5.250007 0.000000 11 C 2.855546 3.702223 4.957784 3.752704 2.656664 12 H 2.994733 4.445004 5.750221 3.560453 3.755679 13 H 4.789341 3.252792 3.716484 6.094360 1.099614 14 C 3.906220 3.362492 4.969435 5.669868 1.440658 15 C 3.361338 3.729943 5.491881 5.021110 2.396617 16 C 4.527974 4.013350 4.031903 4.953366 1.526591 17 C 4.000650 4.358113 4.726820 4.083787 2.538631 18 H 4.084978 4.631679 4.534587 3.397577 3.304787 19 H 4.894322 5.375217 5.782900 4.907068 3.265620 20 H 4.843210 4.130371 3.367595 4.837717 2.166335 21 H 5.535166 4.964292 4.942913 5.976426 2.141623 22 H 4.665206 3.875934 5.650424 6.681776 2.199657 23 H 3.790870 4.461880 6.491907 5.627831 3.419794 11 12 13 14 15 11 C 0.000000 12 H 1.099401 0.000000 13 H 3.755549 4.854168 0.000000 14 C 2.394211 3.362908 2.158907 0.000000 15 C 1.443606 2.152833 3.369726 1.377027 0.000000 16 C 2.539210 3.518076 2.208133 2.478113 2.877724 17 C 1.527452 2.204284 3.520336 2.876361 2.479637 18 H 2.169316 2.530573 4.212951 3.856705 3.415776 19 H 2.139193 2.513002 4.184773 3.335422 2.821967 20 H 3.304023 4.214180 2.525086 3.411666 3.857514 21 H 3.268373 4.178641 2.529146 2.826837 3.338359 22 H 3.418100 4.304936 2.465942 1.089254 2.174643 23 H 2.204060 2.459294 4.312328 2.175920 1.088735 16 17 18 19 20 16 C 0.000000 17 C 1.548680 0.000000 18 H 2.201498 1.104990 0.000000 19 H 2.184910 1.105748 1.779596 0.000000 20 H 1.104851 2.201468 2.341144 2.922592 0.000000 21 H 1.106694 2.185424 2.920743 2.293074 1.780040 22 H 3.371340 3.918867 4.926790 4.254402 4.269243 23 H 3.918525 3.372032 4.273170 3.488575 4.926490 21 22 23 21 H 0.000000 22 H 3.495693 0.000000 23 H 4.254358 2.575071 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.600610 1.219440 -0.169934 2 8 0 2.352440 0.136835 0.361101 3 6 0 1.795062 -1.076652 -0.097001 4 6 0 0.620733 -0.782659 -0.981700 5 6 0 0.505443 0.678763 -1.024925 6 1 0 0.700277 -1.259266 -1.969316 7 1 0 0.498492 1.116698 -2.032785 8 8 0 1.927958 2.357674 0.129194 9 8 0 2.304469 -2.130254 0.253462 10 6 0 -1.672461 1.285456 -0.028544 11 6 0 -1.358460 -1.352343 0.007318 12 1 0 -1.232137 -2.444286 -0.012296 13 1 0 -1.782207 2.378043 -0.086488 14 6 0 -2.587287 0.520873 -0.837248 15 6 0 -2.430383 -0.847037 -0.817089 16 6 0 -1.549777 0.762058 1.400261 17 6 0 -1.366707 -0.775614 1.421681 18 1 0 -0.437142 -1.056638 1.948880 19 1 0 -2.206865 -1.242864 1.968024 20 1 0 -0.712203 1.268019 1.913262 21 1 0 -2.476601 1.034123 1.940400 22 1 0 -3.332197 1.028206 -1.448963 23 1 0 -3.038986 -1.529785 -1.407684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2112950 0.6975704 0.5599579 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 781.1638618754 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.439019247 A.U. after 15 cycles Convg = 0.4355D-08 -V/T = 2.0063 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002721451 -0.009745879 0.008737189 2 8 0.005813210 0.000754831 0.003435824 3 6 0.002256389 0.010015999 0.010266006 4 6 0.012315901 -0.026201458 0.002641966 5 6 -0.001788084 0.008738488 -0.005976497 6 1 0.014145575 0.007646234 0.013678131 7 1 0.013062227 -0.007390735 0.013059384 8 8 0.003949359 -0.006795196 -0.004330301 9 8 0.004871095 0.006662969 -0.004242683 10 6 0.014833378 -0.010534838 -0.002754595 11 6 0.009608950 0.030039635 -0.007268393 12 1 -0.003586698 -0.006683209 -0.001389249 13 1 -0.008520343 0.007232202 -0.005242861 14 6 -0.012869347 -0.008924656 0.000176849 15 6 -0.013202863 0.007694293 -0.000175136 16 6 -0.018721127 -0.004381451 -0.000499376 17 6 -0.019197038 0.002139983 -0.001516125 18 1 0.006090315 -0.001824324 -0.000265545 19 1 -0.004930541 0.000792428 -0.004697249 20 1 0.006094861 0.001814866 -0.000410662 21 1 -0.004886687 -0.000969662 -0.004297310 22 1 -0.004004832 0.002638593 -0.004544464 23 1 -0.004055150 -0.002719115 -0.004384903 ------------------------------------------------------------------- Cartesian Forces: Max 0.030039635 RMS 0.008915482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034645316 RMS 0.006049931 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 Eigenvalues --- -0.03794 -0.00999 -0.00026 0.00239 0.00598 Eigenvalues --- 0.00802 0.01309 0.01326 0.01575 0.01757 Eigenvalues --- 0.01924 0.02182 0.02507 0.02643 0.02931 Eigenvalues --- 0.03062 0.03097 0.03563 0.03815 0.04021 Eigenvalues --- 0.04184 0.04267 0.04455 0.05088 0.05419 Eigenvalues --- 0.06389 0.06694 0.07206 0.07355 0.08424 Eigenvalues --- 0.08623 0.10491 0.10810 0.11066 0.11797 Eigenvalues --- 0.13893 0.14340 0.15461 0.18047 0.21277 Eigenvalues --- 0.22173 0.22266 0.23083 0.23535 0.24250 Eigenvalues --- 0.25686 0.28383 0.28672 0.28812 0.29275 Eigenvalues --- 0.29340 0.29406 0.29506 0.29848 0.30096 Eigenvalues --- 0.30448 0.33262 0.34801 0.34895 0.37345 Eigenvalues --- 0.53557 0.83960 0.849401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01079 -0.01235 0.00260 -0.00054 -0.00440 R6 R7 R8 R9 R10 1 0.00305 -0.07867 0.00082 0.48985 0.22753 R11 R12 R13 R14 R15 1 -0.00053 0.72583 0.00219 -0.07111 -0.01091 R16 R17 R18 R19 R20 1 -0.01743 -0.06833 -0.01029 0.05075 0.00035 R21 R22 R23 R24 R25 1 0.00060 0.00769 0.00019 0.00206 0.00075 R26 A1 A2 A3 A4 1 0.00193 -0.00774 -0.00001 0.00776 -0.01270 A5 A6 A7 A8 A9 1 -0.00620 0.00512 0.00110 0.01157 0.02725 A10 A11 A12 A13 A14 1 -0.01799 -0.00721 0.02515 -0.02080 -0.03709 A15 A16 A17 A18 A19 1 -0.02917 -0.01916 0.01498 0.02695 -0.01735 A20 A21 A22 A23 A24 1 0.02863 -0.02170 -0.03690 0.00699 -0.05868 A25 A26 A27 A28 A29 1 -0.05065 0.01916 0.01678 0.04427 -0.00936 A30 A31 A32 A33 A34 1 -0.00827 0.03330 0.03510 0.04001 0.01662 A35 A36 A37 A38 A39 1 -0.00003 -0.01719 0.01250 0.00156 -0.01494 A40 A41 A42 A43 A44 1 0.01172 0.00618 -0.01053 0.00181 -0.00929 A45 A46 A47 A48 A49 1 -0.00083 0.01062 0.00393 -0.00796 0.00264 A50 A51 D1 D2 D3 1 -0.00826 -0.00186 -0.01066 -0.00905 0.00654 D4 D5 D6 D7 D8 1 -0.06034 -0.01963 0.00466 -0.06222 -0.02150 D9 D10 D11 D12 D13 1 0.01070 0.01549 -0.00651 0.05160 0.01963 D14 D15 D16 D17 D18 1 0.03490 -0.01214 0.04597 0.01400 0.02927 D19 D20 D21 D22 D23 1 -0.00007 0.06745 0.02324 -0.06030 0.00722 D24 D25 D26 D27 D28 1 -0.03699 -0.02440 0.04312 -0.00109 -0.02493 D29 D30 D31 D32 D33 1 0.04259 -0.00162 0.01575 -0.02211 0.02011 D34 D35 D36 D37 D38 1 -0.01776 0.01557 -0.02230 0.00450 -0.00079 D39 D40 D41 D42 D43 1 0.00799 0.00162 -0.00367 0.00512 0.00297 D44 D45 D46 D47 D48 1 -0.00231 0.00647 0.00917 0.02802 -0.01114 D49 D50 D51 D52 D53 1 0.00771 0.08201 0.10085 -0.00046 0.01424 D54 D55 D56 D57 D58 1 0.01065 0.01365 0.02834 0.02476 -0.07802 D59 D60 D61 D62 D63 1 -0.06332 -0.06691 -0.07439 -0.09908 0.05947 D64 D65 D66 D67 D68 1 0.03478 -0.06639 -0.09108 0.07149 0.05800 D69 D70 D71 D72 D73 1 0.06261 -0.05837 -0.07186 -0.06725 0.06404 D74 D75 D76 D77 D78 1 0.05055 0.05516 -0.00848 0.01662 -0.02757 D79 D80 D81 D82 D83 1 -0.00247 0.00649 0.02093 0.01505 -0.01100 D84 D85 D86 D87 D88 1 0.00344 -0.00243 -0.00524 0.00920 0.00332 RFO step: Lambda0=1.257524230D-02 Lambda=-4.81156231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.02930503 RMS(Int)= 0.00058991 Iteration 2 RMS(Cart)= 0.00066273 RMS(Int)= 0.00035025 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00035025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68533 0.00820 0.00000 0.01094 0.01082 2.69615 R2 2.81736 -0.00370 0.00000 -0.00900 -0.00890 2.80846 R3 2.30842 0.00361 0.00000 0.00054 0.00054 2.30895 R4 2.66785 0.00742 0.00000 0.00643 0.00626 2.67411 R5 2.83344 -0.00281 0.00000 -0.00599 -0.00598 2.82746 R6 2.30856 0.00334 0.00000 0.00063 0.00063 2.30919 R7 2.77147 -0.00517 0.00000 -0.03979 -0.04005 2.73142 R8 2.07772 -0.00782 0.00000 -0.00918 -0.00918 2.06855 R9 4.31748 -0.02484 0.00000 0.03891 0.03892 4.35640 R10 5.04733 -0.00779 0.00000 0.02784 0.02790 5.07523 R11 2.07665 -0.00760 0.00000 -0.00949 -0.00949 2.06716 R12 4.66885 -0.03465 0.00000 0.05930 0.05903 4.72789 R13 2.07797 -0.00709 0.00000 -0.00697 -0.00697 2.07100 R14 2.72245 -0.00752 0.00000 -0.03129 -0.03128 2.69117 R15 2.88484 0.00112 0.00000 -0.00435 -0.00429 2.88054 R16 2.07757 -0.00525 0.00000 -0.00715 -0.00721 2.07035 R17 2.72802 -0.00898 0.00000 -0.03075 -0.03058 2.69745 R18 2.88647 0.00008 0.00000 -0.00388 -0.00376 2.88271 R19 2.60220 0.01171 0.00000 0.02043 0.02064 2.62284 R20 2.05839 -0.00215 0.00000 -0.00160 -0.00160 2.05679 R21 2.05741 -0.00226 0.00000 -0.00168 -0.00168 2.05573 R22 2.92658 0.01080 0.00000 0.00962 0.00987 2.93645 R23 2.08787 -0.00604 0.00000 -0.00568 -0.00568 2.08219 R24 2.09135 -0.00585 0.00000 -0.00483 -0.00483 2.08652 R25 2.08813 -0.00601 0.00000 -0.00575 -0.00575 2.08238 R26 2.08956 -0.00607 0.00000 -0.00486 -0.00486 2.08470 A1 1.90357 -0.00621 0.00000 -0.00846 -0.00831 1.89526 A2 2.06757 0.01237 0.00000 0.01161 0.01153 2.07910 A3 2.31203 -0.00616 0.00000 -0.00319 -0.00327 2.30875 A4 1.90150 0.00250 0.00000 -0.00350 -0.00365 1.89784 A5 1.90937 -0.00498 0.00000 -0.00745 -0.00743 1.90194 A6 2.07556 0.01235 0.00000 0.01353 0.01351 2.08908 A7 2.29824 -0.00737 0.00000 -0.00605 -0.00607 2.29217 A8 1.84870 0.00321 0.00000 0.00875 0.00887 1.85757 A9 1.96963 0.00380 0.00000 0.02441 0.02298 1.99261 A10 1.95429 -0.00816 0.00000 -0.03702 -0.03708 1.91721 A11 1.77950 -0.00813 0.00000 -0.03417 -0.03414 1.74536 A12 1.99453 0.00110 0.00000 0.02398 0.02370 2.01822 A13 1.76514 0.00648 0.00000 0.01642 0.01638 1.78152 A14 2.18472 0.00539 0.00000 0.01257 0.01253 2.19726 A15 1.92136 -0.00623 0.00000 -0.03718 -0.03715 1.88421 A16 1.67753 -0.00612 0.00000 -0.03879 -0.03854 1.63899 A17 1.86161 0.00549 0.00000 0.01068 0.01054 1.87215 A18 1.96718 0.00270 0.00000 0.02446 0.02303 1.99021 A19 1.90414 -0.00824 0.00000 -0.03069 -0.03055 1.87359 A20 2.00936 0.00212 0.00000 0.02687 0.02629 2.03565 A21 1.87769 0.00149 0.00000 -0.00244 -0.00276 1.87493 A22 1.84049 -0.00452 0.00000 -0.03389 -0.03335 1.80714 A23 1.88674 -0.00174 0.00000 -0.01052 -0.01052 1.87623 A24 1.77528 -0.00506 0.00000 -0.02998 -0.02930 1.74598 A25 1.79509 -0.00769 0.00000 -0.03372 -0.03325 1.76184 A26 2.02014 0.00187 0.00000 0.01661 0.01578 2.03592 A27 1.98014 0.00261 0.00000 0.01154 0.01068 1.99081 A28 1.97628 0.00697 0.00000 0.03031 0.02878 2.00505 A29 1.88467 -0.00862 0.00000 -0.03184 -0.03121 1.85346 A30 1.88743 -0.01162 0.00000 -0.03680 -0.03635 1.85107 A31 2.00731 -0.00054 0.00000 0.01480 0.01417 2.02148 A32 1.97377 -0.00023 0.00000 0.01226 0.01161 1.98538 A33 1.97428 0.00890 0.00000 0.03004 0.02839 2.00267 A34 2.03379 0.00249 0.00000 0.01138 0.01110 2.04489 A35 2.09708 0.00041 0.00000 0.00206 0.00213 2.09920 A36 2.15175 -0.00292 0.00000 -0.01401 -0.01393 2.13782 A37 2.02715 0.00120 0.00000 0.01028 0.01015 2.03730 A38 2.10059 0.00088 0.00000 0.00263 0.00258 2.10317 A39 2.15473 -0.00208 0.00000 -0.01367 -0.01368 2.14105 A40 1.94213 0.00072 0.00000 0.00749 0.00715 1.94928 A41 1.91611 0.00046 0.00000 0.00277 0.00285 1.91896 A42 1.88096 -0.00180 0.00000 -0.00699 -0.00690 1.87406 A43 1.93762 0.00190 0.00000 0.00263 0.00279 1.94041 A44 1.91382 -0.00067 0.00000 -0.00360 -0.00360 1.91022 A45 1.87096 -0.00078 0.00000 -0.00304 -0.00308 1.86789 A46 1.94199 0.00009 0.00000 0.00709 0.00682 1.94880 A47 1.91901 0.00162 0.00000 0.00374 0.00375 1.92276 A48 1.87765 -0.00264 0.00000 -0.00732 -0.00721 1.87044 A49 1.93752 0.00175 0.00000 0.00219 0.00234 1.93986 A50 1.91408 -0.00020 0.00000 -0.00333 -0.00337 1.91071 A51 1.87128 -0.00081 0.00000 -0.00310 -0.00313 1.86815 D1 -0.00782 0.00082 0.00000 0.00343 0.00322 -0.00460 D2 3.12933 -0.00052 0.00000 -0.00333 -0.00367 3.12566 D3 0.00657 0.00008 0.00000 -0.00098 -0.00083 0.00575 D4 -2.21496 -0.00867 0.00000 -0.06062 -0.06108 -2.27604 D5 2.03002 0.00061 0.00000 -0.01355 -0.01380 2.01622 D6 -3.12972 0.00162 0.00000 0.00702 0.00726 -3.12246 D7 0.93194 -0.00714 0.00000 -0.05262 -0.05300 0.87894 D8 -1.10627 0.00214 0.00000 -0.00555 -0.00571 -1.11198 D9 0.00599 -0.00138 0.00000 -0.00446 -0.00427 0.00173 D10 -3.14093 -0.00116 0.00000 0.00078 0.00112 -3.13982 D11 -0.00180 0.00141 0.00000 0.00374 0.00367 0.00187 D12 2.19291 0.00762 0.00000 0.05647 0.05712 2.25003 D13 -1.91067 -0.00422 0.00000 -0.00359 -0.00337 -1.91403 D14 -2.31055 -0.00198 0.00000 0.00395 0.00379 -2.30676 D15 -3.13714 0.00107 0.00000 -0.00248 -0.00264 -3.13978 D16 -0.94244 0.00728 0.00000 0.05025 0.05082 -0.89162 D17 1.23718 -0.00456 0.00000 -0.00981 -0.00967 1.22750 D18 0.83729 -0.00232 0.00000 -0.00227 -0.00251 0.83478 D19 -0.00285 -0.00090 0.00000 -0.00165 -0.00171 -0.00455 D20 2.19345 0.00852 0.00000 0.05795 0.05814 2.25159 D21 -2.04393 0.00513 0.00000 0.02976 0.02979 -2.01414 D22 -2.18222 -0.00890 0.00000 -0.05536 -0.05548 -2.23770 D23 0.01408 0.00051 0.00000 0.00424 0.00437 0.01845 D24 2.05988 -0.00287 0.00000 -0.02395 -0.02399 2.03590 D25 2.03775 -0.00600 0.00000 -0.03236 -0.03247 2.00528 D26 -2.04913 0.00341 0.00000 0.02725 0.02738 -2.02176 D27 -0.00333 0.00003 0.00000 -0.00095 -0.00098 -0.00430 D28 2.05119 -0.00556 0.00000 -0.03270 -0.03276 2.01843 D29 -2.03569 0.00386 0.00000 0.02691 0.02709 -2.00860 D30 0.01011 0.00048 0.00000 -0.00128 -0.00127 0.00885 D31 2.98761 0.00211 0.00000 0.00085 0.00065 2.98826 D32 0.84550 0.00344 0.00000 0.00550 0.00488 0.85038 D33 1.02603 -0.00182 0.00000 -0.00362 -0.00348 1.02254 D34 -1.11609 -0.00049 0.00000 0.00103 0.00075 -1.11534 D35 -1.08948 -0.00383 0.00000 -0.02355 -0.02259 -1.11207 D36 3.05159 -0.00250 0.00000 -0.01889 -0.01836 3.03324 D37 1.16025 -0.00171 0.00000 0.00433 0.00443 1.16468 D38 -2.98822 -0.00298 0.00000 0.00307 0.00314 -2.98508 D39 -0.93885 0.00003 0.00000 0.01314 0.01321 -0.92564 D40 -3.10982 0.00131 0.00000 -0.00020 -0.00006 -3.10988 D41 -0.97510 0.00004 0.00000 -0.00146 -0.00135 -0.97645 D42 1.07427 0.00305 0.00000 0.00862 0.00871 1.08298 D43 -0.95695 0.00208 0.00000 0.01116 0.01090 -0.94605 D44 1.17777 0.00081 0.00000 0.00989 0.00961 1.18738 D45 -3.05604 0.00382 0.00000 0.01997 0.01968 -3.03637 D46 1.05885 0.00148 0.00000 0.01111 0.01112 1.06998 D47 -2.04781 0.00212 0.00000 0.02910 0.02905 -2.01876 D48 3.09900 -0.00300 0.00000 -0.01304 -0.01318 3.08582 D49 -0.00766 -0.00235 0.00000 0.00496 0.00475 -0.00292 D50 -0.85484 0.01041 0.00000 0.05447 0.05493 -0.79991 D51 2.32168 0.01105 0.00000 0.07246 0.07286 2.39454 D52 -1.08630 -0.00302 0.00000 -0.01017 -0.01025 -1.09655 D53 1.06580 0.00021 0.00000 0.00027 0.00032 1.06612 D54 3.09807 -0.00148 0.00000 -0.00578 -0.00568 3.09239 D55 -3.11981 0.00242 0.00000 0.01706 0.01703 -3.10277 D56 -0.96771 0.00565 0.00000 0.02750 0.02761 -0.94010 D57 1.06456 0.00396 0.00000 0.02146 0.02161 1.08616 D58 0.81507 -0.01025 0.00000 -0.05098 -0.05142 0.76365 D59 2.96717 -0.00702 0.00000 -0.04054 -0.04085 2.92632 D60 -1.28375 -0.00871 0.00000 -0.04658 -0.04685 -1.33060 D61 -1.22252 0.00421 0.00000 -0.00144 -0.00153 -1.22405 D62 1.88001 0.00399 0.00000 -0.02262 -0.02268 1.85733 D63 -3.11306 -0.00252 0.00000 0.01297 0.01305 -3.10001 D64 -0.01053 -0.00274 0.00000 -0.00821 -0.00810 -0.01863 D65 0.86555 -0.01066 0.00000 -0.05043 -0.05088 0.81467 D66 -2.31510 -0.01088 0.00000 -0.07161 -0.07204 -2.38713 D67 1.26797 -0.00248 0.00000 0.00437 0.00455 1.27252 D68 -0.88593 -0.00592 0.00000 -0.00596 -0.00592 -0.89186 D69 -2.91827 -0.00434 0.00000 -0.00015 -0.00014 -2.91842 D70 -3.13943 0.00295 0.00000 -0.01264 -0.01265 3.13110 D71 0.98985 -0.00048 0.00000 -0.02297 -0.02312 0.96673 D72 -1.04249 0.00109 0.00000 -0.01716 -0.01734 -1.05983 D73 -0.81853 0.01066 0.00000 0.05052 0.05096 -0.76757 D74 -2.97243 0.00723 0.00000 0.04018 0.04048 -2.93195 D75 1.27842 0.00880 0.00000 0.04599 0.04626 1.32468 D76 -0.00737 0.00060 0.00000 -0.00281 -0.00288 -0.01025 D77 -3.10856 0.00074 0.00000 0.01867 0.01835 -3.09021 D78 3.09809 0.00001 0.00000 -0.02105 -0.02087 3.07722 D79 -0.00310 0.00016 0.00000 0.00043 0.00037 -0.00273 D80 -0.00001 -0.00097 0.00000 -0.00061 -0.00057 -0.00058 D81 2.14329 0.00242 0.00000 0.01076 0.01085 2.15414 D82 -2.07528 0.00237 0.00000 0.00619 0.00631 -2.06896 D83 -2.13976 -0.00341 0.00000 -0.01132 -0.01136 -2.15112 D84 0.00354 -0.00002 0.00000 0.00006 0.00006 0.00360 D85 2.06816 -0.00007 0.00000 -0.00452 -0.00448 2.06368 D86 2.07929 -0.00319 0.00000 -0.00693 -0.00701 2.07228 D87 -2.06059 0.00020 0.00000 0.00445 0.00442 -2.05618 D88 0.00403 0.00015 0.00000 -0.00012 -0.00012 0.00390 Item Value Threshold Converged? Maximum Force 0.034645 0.000450 NO RMS Force 0.006050 0.000300 NO Maximum Displacement 0.119858 0.001800 NO RMS Displacement 0.029301 0.001200 NO Predicted change in Energy=-1.127542D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.642966 -1.052163 -0.352471 2 8 0 -2.330723 0.115990 0.092500 3 6 0 -1.600604 1.256978 -0.316786 4 6 0 -0.382973 0.812955 -1.064396 5 6 0 -0.420111 -0.631824 -1.085034 6 1 0 -0.253061 1.297308 -2.037400 7 1 0 -0.298165 -1.111619 -2.060501 8 8 0 -2.103523 -2.151700 -0.084499 9 8 0 -2.013419 2.372435 -0.036522 10 6 0 1.550454 -1.450699 0.221016 11 6 0 1.503198 1.228901 0.194089 12 1 0 1.481661 2.323042 0.142144 13 1 0 1.541904 -2.545770 0.178606 14 6 0 2.602319 -0.792585 -0.477939 15 6 0 2.584933 0.595212 -0.488433 16 6 0 1.241236 -0.879628 1.600077 17 6 0 1.213207 0.673948 1.585119 18 1 0 0.248210 1.057690 1.953640 19 1 0 1.994547 1.062422 2.260095 20 1 0 0.289544 -1.291346 1.972690 21 1 0 2.034006 -1.226417 2.285912 22 1 0 3.349391 -1.371973 -1.017220 23 1 0 3.316897 1.187597 -1.033153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426741 0.000000 3 C 2.309805 1.415077 0.000000 4 C 2.360738 2.370210 1.496229 0.000000 5 C 1.486172 2.365640 2.356129 1.445404 0.000000 6 H 3.207933 3.201353 2.185866 1.094628 2.157882 7 H 2.174716 3.205266 3.216698 2.168734 1.093896 8 O 1.221845 2.285907 3.453401 3.565063 2.478906 9 O 3.459035 2.282295 1.221968 2.479285 3.558592 10 C 3.268891 4.187429 4.189262 3.242616 2.501889 11 C 3.924325 3.993475 3.145691 2.305306 2.966070 12 H 4.626007 4.405429 3.293549 2.685695 3.722087 13 H 3.557570 4.699960 4.957990 4.065863 3.018192 14 C 4.255064 5.048348 4.678808 3.440009 3.086988 15 C 4.539543 4.973007 4.241004 3.031107 3.300278 16 C 3.487238 4.002865 4.039245 3.549973 3.167223 17 C 3.858943 3.885701 3.445969 3.096295 3.391532 18 H 3.653241 3.316856 2.934734 3.093029 3.540431 19 H 4.952622 4.929722 4.427559 4.094761 4.459925 20 H 3.032850 3.518737 3.912584 3.755563 3.207532 21 H 4.528968 5.065962 5.113872 4.607102 4.211830 22 H 5.046563 5.975718 5.648402 4.325122 3.842078 23 H 5.484532 5.857563 4.969890 3.718921 4.156707 6 7 8 9 10 6 H 0.000000 7 H 2.409460 0.000000 8 O 4.374207 2.871528 0.000000 9 O 2.873720 4.379180 4.525286 0.000000 10 C 3.988063 2.955958 3.733134 5.232959 0.000000 11 C 2.840539 3.715659 4.951214 3.705056 2.680153 12 H 2.968467 4.451553 5.738312 3.499991 3.775192 13 H 4.785586 3.233612 3.676093 6.072507 1.095925 14 C 3.866881 3.319502 4.913954 5.614021 1.424104 15 C 3.308541 3.700935 5.448881 4.950513 2.399837 16 C 4.494797 3.977864 3.955170 4.883353 1.524318 17 C 3.957419 4.331633 4.666113 3.990701 2.547281 18 H 4.029527 4.595406 4.470441 3.286983 3.315093 19 H 4.855447 5.352619 5.711557 4.801496 3.266625 20 H 4.803787 4.079747 3.270934 4.771148 2.164174 21 H 5.503716 4.933914 4.857381 5.892969 2.132586 22 H 4.598205 3.802747 5.586790 6.613780 2.185316 23 H 3.710141 4.405736 6.436754 5.550619 3.413777 11 12 13 14 15 11 C 0.000000 12 H 1.095584 0.000000 13 H 3.774902 4.869321 0.000000 14 C 2.397102 3.368607 2.151555 0.000000 15 C 1.427427 2.144815 3.376184 1.387946 0.000000 16 C 2.547807 3.527104 2.210658 2.485614 2.888347 17 C 1.525462 2.207658 3.528868 2.887311 2.487458 18 H 2.168024 2.530619 4.220109 3.857192 3.411433 19 H 2.130145 2.517524 4.190052 3.362628 2.849779 20 H 3.314819 4.223250 2.522047 3.406358 3.858113 21 H 3.268956 4.183239 2.534482 2.854832 3.364349 22 H 3.411781 4.299498 2.464713 1.088407 2.175737 23 H 2.190281 2.457366 4.307783 2.177156 1.087847 16 17 18 19 20 16 C 0.000000 17 C 1.553901 0.000000 18 H 2.205518 1.101946 0.000000 19 H 2.185100 1.103175 1.773028 0.000000 20 H 1.101848 2.205843 2.349477 2.920592 0.000000 21 H 1.104137 2.185454 2.918325 2.289325 1.773548 22 H 3.396611 3.939701 4.934227 4.301474 4.278870 23 H 3.938996 3.397748 4.284232 3.551022 4.934077 21 22 23 21 H 0.000000 22 H 3.558386 0.000000 23 H 4.299938 2.559826 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.579907 1.223837 -0.179074 2 8 0 2.322823 0.136398 0.369691 3 6 0 1.769934 -1.076922 -0.104241 4 6 0 0.615830 -0.766708 -1.004526 5 6 0 0.507218 0.673942 -1.048362 6 1 0 0.658279 -1.268236 -1.976574 7 1 0 0.459182 1.132132 -2.040513 8 8 0 1.888586 2.367000 0.122257 9 8 0 2.256609 -2.141593 0.246230 10 6 0 -1.683945 1.292029 -0.010951 11 6 0 -1.359772 -1.368267 0.019954 12 1 0 -1.220095 -2.454558 -0.007781 13 1 0 -1.782279 2.381760 -0.073148 14 6 0 -2.567732 0.523641 -0.821243 15 6 0 -2.407264 -0.854873 -0.802684 16 6 0 -1.491977 0.765138 1.406470 17 6 0 -1.303488 -0.777175 1.425115 18 1 0 -0.357701 -1.056150 1.916996 19 1 0 -2.118879 -1.240368 2.006136 20 1 0 -0.641226 1.275943 1.885395 21 1 0 -2.395236 1.032094 1.982644 22 1 0 -3.297206 1.018739 -1.459503 23 1 0 -3.001252 -1.523642 -1.421827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2012557 0.7138791 0.5696528 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 783.7378571044 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.450322194 A.U. after 15 cycles Convg = 0.4118D-08 -V/T = 2.0061 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003439788 -0.007433525 0.008628729 2 8 0.005020531 0.000485100 0.003834074 3 6 0.003099466 0.008067282 0.009115285 4 6 0.007297436 -0.021930033 -0.000140331 5 6 -0.004978958 0.007141615 -0.007660053 6 1 0.013344375 0.007791015 0.011879675 7 1 0.012602818 -0.007467011 0.011242710 8 8 0.002413392 -0.004613767 -0.003981171 9 8 0.003240147 0.004545792 -0.003632986 10 6 0.014436256 -0.008485788 0.000198960 11 6 0.009822006 0.024663338 -0.004087771 12 1 -0.003509879 -0.004509671 -0.001167749 13 1 -0.007434633 0.005213567 -0.004623179 14 6 -0.009885840 -0.005598083 0.000309663 15 6 -0.009988321 0.004427199 0.000642412 16 6 -0.016299543 -0.001897421 -0.002172450 17 6 -0.016178076 -0.000107699 -0.002867353 18 1 0.004400967 -0.001404294 0.000162231 19 1 -0.003615475 0.000885102 -0.003306202 20 1 0.004334172 0.001461958 0.000073647 21 1 -0.003580646 -0.001134323 -0.003072244 22 1 -0.004028825 0.002121427 -0.004798750 23 1 -0.003951160 -0.002221781 -0.004577148 ------------------------------------------------------------------- Cartesian Forces: Max 0.024663338 RMS 0.007542045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027682213 RMS 0.004890087 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 Eigenvalues --- -0.03809 -0.00998 -0.00026 0.00239 0.00603 Eigenvalues --- 0.00809 0.01312 0.01347 0.01600 0.01761 Eigenvalues --- 0.01921 0.02177 0.02498 0.02599 0.02911 Eigenvalues --- 0.03051 0.03085 0.03541 0.03803 0.04020 Eigenvalues --- 0.04156 0.04267 0.04439 0.05056 0.05407 Eigenvalues --- 0.06326 0.06665 0.07203 0.07333 0.08337 Eigenvalues --- 0.08574 0.10479 0.10784 0.11050 0.11763 Eigenvalues --- 0.13853 0.14332 0.15447 0.18014 0.21276 Eigenvalues --- 0.22175 0.22259 0.23070 0.23494 0.24236 Eigenvalues --- 0.25669 0.28369 0.28671 0.28804 0.29263 Eigenvalues --- 0.29339 0.29404 0.29506 0.29847 0.30096 Eigenvalues --- 0.30448 0.33259 0.34801 0.34894 0.37297 Eigenvalues --- 0.53513 0.83960 0.849371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01049 -0.01145 0.00248 -0.00014 -0.00396 R6 R7 R8 R9 R10 1 0.00300 -0.07150 0.00118 0.49025 0.22893 R11 R12 R13 R14 R15 1 0.00009 0.72135 0.00250 -0.06664 -0.00945 R16 R17 R18 R19 R20 1 -0.01626 -0.06564 -0.00997 0.05245 0.00025 R21 R22 R23 R24 R25 1 0.00056 0.00789 0.00022 0.00223 0.00053 R26 A1 A2 A3 A4 1 0.00205 -0.00765 0.00040 0.00728 -0.01146 A5 A6 A7 A8 A9 1 -0.00562 0.00486 0.00076 0.01025 0.02735 A10 A11 A12 A13 A14 1 -0.01627 -0.00555 0.02429 -0.02358 -0.03957 A15 A16 A17 A18 A19 1 -0.02945 -0.01872 0.01441 0.02599 -0.01775 A20 A21 A22 A23 A24 1 0.02760 -0.02210 -0.03771 0.00498 -0.05945 A25 A26 A27 A28 A29 1 -0.04926 0.01731 0.01578 0.04183 -0.01062 A30 A31 A32 A33 A34 1 -0.00712 0.02977 0.03061 0.04008 0.01597 A35 A36 A37 A38 A39 1 -0.00067 -0.01597 0.01117 0.00097 -0.01317 A40 A41 A42 A43 A44 1 0.01201 0.00622 -0.01071 0.00232 -0.00990 A45 A46 A47 A48 A49 1 -0.00113 0.00929 0.00507 -0.00815 0.00317 A50 A51 D1 D2 D3 1 -0.00805 -0.00242 -0.01444 -0.01187 0.00930 D4 D5 D6 D7 D8 1 -0.06102 -0.01789 0.00635 -0.06396 -0.02084 D9 D10 D11 D12 D13 1 0.01406 0.01873 -0.00811 0.05256 0.02124 D14 D15 D16 D17 D18 1 0.03566 -0.01351 0.04717 0.01584 0.03027 D19 D20 D21 D22 D23 1 -0.00079 0.07052 0.02350 -0.06416 0.00716 D24 D25 D26 D27 D28 1 -0.03987 -0.02502 0.04629 -0.00074 -0.02577 D29 D30 D31 D32 D33 1 0.04554 -0.00148 0.01460 -0.02282 0.02055 D34 D35 D36 D37 D38 1 -0.01687 0.01842 -0.01900 0.00438 -0.00291 D39 D40 D41 D42 D43 1 0.00799 0.00144 -0.00584 0.00505 0.00204 D44 D45 D46 D47 D48 1 -0.00525 0.00565 0.01187 0.02625 -0.01268 D49 D50 D51 D52 D53 1 0.00170 0.08690 0.10128 -0.00199 0.01395 D54 D55 D56 D57 D58 1 0.00992 0.01422 0.03016 0.02613 -0.08303 D59 D60 D61 D62 D63 1 -0.06708 -0.07112 -0.07810 -0.09729 0.05864 D64 D65 D66 D67 D68 1 0.03945 -0.07156 -0.09074 0.07233 0.05795 D69 D70 D71 D72 D73 1 0.06273 -0.05913 -0.07350 -0.06873 0.06785 D74 D75 D76 D77 D78 1 0.05347 0.05825 -0.00722 0.01187 -0.02141 D79 D80 D81 D82 D83 1 -0.00233 0.00655 0.02220 0.01610 -0.01189 D84 D85 D86 D87 D88 1 0.00375 -0.00235 -0.00571 0.00994 0.00384 RFO step: Lambda0=7.433052435D-03 Lambda=-3.95091024D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.03098231 RMS(Int)= 0.00056807 Iteration 2 RMS(Cart)= 0.00063052 RMS(Int)= 0.00034429 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00034429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69615 0.00601 0.00000 0.00888 0.00872 2.70487 R2 2.80846 -0.00255 0.00000 -0.00729 -0.00719 2.80127 R3 2.30895 0.00237 0.00000 0.00034 0.00034 2.30930 R4 2.67411 0.00542 0.00000 0.00557 0.00536 2.67946 R5 2.82746 -0.00200 0.00000 -0.00568 -0.00565 2.82181 R6 2.30919 0.00222 0.00000 0.00045 0.00045 2.30963 R7 2.73142 -0.00366 0.00000 -0.03153 -0.03166 2.69976 R8 2.06855 -0.00553 0.00000 -0.00757 -0.00757 2.06098 R9 4.35640 -0.01952 0.00000 0.02938 0.02941 4.38580 R10 5.07523 -0.00607 0.00000 0.02281 0.02287 5.09810 R11 2.06716 -0.00534 0.00000 -0.00777 -0.00777 2.05940 R12 4.72789 -0.02768 0.00000 0.03411 0.03386 4.76175 R13 2.07100 -0.00497 0.00000 -0.00529 -0.00529 2.06571 R14 2.69117 -0.00517 0.00000 -0.02501 -0.02504 2.66613 R15 2.88054 0.00093 0.00000 -0.00386 -0.00383 2.87671 R16 2.07035 -0.00358 0.00000 -0.00531 -0.00537 2.06498 R17 2.69745 -0.00622 0.00000 -0.02487 -0.02470 2.67275 R18 2.88271 0.00031 0.00000 -0.00309 -0.00296 2.87975 R19 2.62284 0.00879 0.00000 0.01854 0.01869 2.64153 R20 2.05679 -0.00152 0.00000 -0.00128 -0.00128 2.05551 R21 2.05573 -0.00158 0.00000 -0.00124 -0.00124 2.05450 R22 2.93645 0.00768 0.00000 0.00718 0.00740 2.94384 R23 2.08219 -0.00426 0.00000 -0.00419 -0.00419 2.07800 R24 2.08652 -0.00412 0.00000 -0.00348 -0.00348 2.08303 R25 2.08238 -0.00429 0.00000 -0.00445 -0.00445 2.07793 R26 2.08470 -0.00427 0.00000 -0.00345 -0.00345 2.08125 A1 1.89526 -0.00452 0.00000 -0.00678 -0.00659 1.88867 A2 2.07910 0.00886 0.00000 0.00955 0.00943 2.08853 A3 2.30875 -0.00435 0.00000 -0.00285 -0.00295 2.30580 A4 1.89784 0.00184 0.00000 -0.00276 -0.00291 1.89493 A5 1.90194 -0.00368 0.00000 -0.00630 -0.00623 1.89571 A6 2.08908 0.00887 0.00000 0.01090 0.01085 2.09993 A7 2.29217 -0.00519 0.00000 -0.00460 -0.00465 2.28752 A8 1.85757 0.00241 0.00000 0.00760 0.00767 1.86524 A9 1.99261 0.00307 0.00000 0.02341 0.02178 2.01439 A10 1.91721 -0.00701 0.00000 -0.03832 -0.03837 1.87884 A11 1.74536 -0.00691 0.00000 -0.03518 -0.03514 1.71021 A12 2.01822 0.00161 0.00000 0.02675 0.02640 2.04462 A13 1.78152 0.00527 0.00000 0.01587 0.01584 1.79736 A14 2.19726 0.00455 0.00000 0.01281 0.01278 2.21004 A15 1.88421 -0.00570 0.00000 -0.03972 -0.03966 1.84456 A16 1.63899 -0.00571 0.00000 -0.04162 -0.04132 1.59766 A17 1.87215 0.00395 0.00000 0.00823 0.00804 1.88020 A18 1.99021 0.00228 0.00000 0.02401 0.02246 2.01267 A19 1.87359 -0.00671 0.00000 -0.03170 -0.03161 1.84199 A20 2.03565 0.00233 0.00000 0.02835 0.02771 2.06336 A21 1.87493 0.00099 0.00000 -0.00242 -0.00270 1.87224 A22 1.80714 -0.00422 0.00000 -0.03541 -0.03484 1.77230 A23 1.87623 -0.00177 0.00000 -0.01356 -0.01356 1.86266 A24 1.74598 -0.00409 0.00000 -0.02789 -0.02729 1.71869 A25 1.76184 -0.00617 0.00000 -0.03007 -0.02967 1.73216 A26 2.03592 0.00157 0.00000 0.01525 0.01444 2.05036 A27 1.99081 0.00191 0.00000 0.00973 0.00890 1.99972 A28 2.00505 0.00526 0.00000 0.02684 0.02545 2.03050 A29 1.85346 -0.00709 0.00000 -0.03279 -0.03223 1.82123 A30 1.85107 -0.00933 0.00000 -0.03513 -0.03474 1.81633 A31 2.02148 -0.00009 0.00000 0.01437 0.01378 2.03526 A32 1.98538 -0.00002 0.00000 0.01062 0.00999 1.99538 A33 2.00267 0.00657 0.00000 0.02636 0.02478 2.02745 A34 2.04489 0.00188 0.00000 0.00985 0.00957 2.05446 A35 2.09920 0.00039 0.00000 0.00143 0.00150 2.10070 A36 2.13782 -0.00231 0.00000 -0.01216 -0.01208 2.12573 A37 2.03730 0.00106 0.00000 0.00954 0.00944 2.04674 A38 2.10317 0.00066 0.00000 0.00150 0.00144 2.10461 A39 2.14105 -0.00176 0.00000 -0.01225 -0.01228 2.12877 A40 1.94928 0.00069 0.00000 0.00734 0.00701 1.95629 A41 1.91896 0.00043 0.00000 0.00261 0.00269 1.92164 A42 1.87406 -0.00145 0.00000 -0.00627 -0.00619 1.86787 A43 1.94041 0.00139 0.00000 0.00224 0.00239 1.94280 A44 1.91022 -0.00057 0.00000 -0.00314 -0.00313 1.90709 A45 1.86789 -0.00066 0.00000 -0.00361 -0.00366 1.86423 A46 1.94880 0.00026 0.00000 0.00682 0.00662 1.95542 A47 1.92276 0.00125 0.00000 0.00343 0.00343 1.92619 A48 1.87044 -0.00202 0.00000 -0.00610 -0.00601 1.86443 A49 1.93986 0.00125 0.00000 0.00153 0.00167 1.94153 A50 1.91071 -0.00025 0.00000 -0.00273 -0.00279 1.90792 A51 1.86815 -0.00068 0.00000 -0.00376 -0.00378 1.86437 D1 -0.00460 0.00063 0.00000 0.00317 0.00299 -0.00160 D2 3.12566 -0.00065 0.00000 -0.00339 -0.00368 3.12197 D3 0.00575 0.00009 0.00000 -0.00066 -0.00054 0.00521 D4 -2.27604 -0.00825 0.00000 -0.06512 -0.06556 -2.34160 D5 2.01622 -0.00011 0.00000 -0.01496 -0.01513 2.00109 D6 -3.12246 0.00148 0.00000 0.00697 0.00717 -3.11529 D7 0.87894 -0.00686 0.00000 -0.05748 -0.05784 0.82110 D8 -1.11198 0.00128 0.00000 -0.00733 -0.00742 -1.11940 D9 0.00173 -0.00107 0.00000 -0.00435 -0.00418 -0.00246 D10 -3.13982 -0.00066 0.00000 0.00181 0.00209 -3.13772 D11 0.00187 0.00111 0.00000 0.00388 0.00382 0.00569 D12 2.25003 0.00747 0.00000 0.06275 0.06337 2.31340 D13 -1.91403 -0.00303 0.00000 -0.00113 -0.00098 -1.91502 D14 -2.30676 -0.00152 0.00000 0.00484 0.00463 -2.30212 D15 -3.13978 0.00063 0.00000 -0.00324 -0.00337 3.14004 D16 -0.89162 0.00699 0.00000 0.05562 0.05619 -0.83543 D17 1.22750 -0.00351 0.00000 -0.00826 -0.00817 1.21933 D18 0.83478 -0.00200 0.00000 -0.00228 -0.00255 0.83223 D19 -0.00455 -0.00073 0.00000 -0.00194 -0.00198 -0.00654 D20 2.25159 0.00786 0.00000 0.06167 0.06190 2.31350 D21 -2.01414 0.00460 0.00000 0.03188 0.03193 -1.98220 D22 -2.23770 -0.00806 0.00000 -0.05965 -0.05982 -2.29752 D23 0.01845 0.00053 0.00000 0.00396 0.00407 0.02252 D24 2.03590 -0.00274 0.00000 -0.02584 -0.02590 2.01000 D25 2.00528 -0.00535 0.00000 -0.03478 -0.03490 1.97038 D26 -2.02176 0.00324 0.00000 0.02883 0.02898 -1.99277 D27 -0.00430 -0.00002 0.00000 -0.00096 -0.00099 -0.00529 D28 2.01843 -0.00509 0.00000 -0.03559 -0.03569 1.98274 D29 -2.00860 0.00350 0.00000 0.02802 0.02820 -1.98040 D30 0.00885 0.00023 0.00000 -0.00177 -0.00177 0.00708 D31 2.98826 0.00130 0.00000 -0.00137 -0.00154 2.98672 D32 0.85038 0.00229 0.00000 0.00367 0.00302 0.85341 D33 1.02254 -0.00128 0.00000 -0.00294 -0.00278 1.01977 D34 -1.11534 -0.00028 0.00000 0.00210 0.00179 -1.11355 D35 -1.11207 -0.00325 0.00000 -0.02365 -0.02265 -1.13472 D36 3.03324 -0.00225 0.00000 -0.01861 -0.01808 3.01516 D37 1.16468 -0.00090 0.00000 0.00632 0.00639 1.17107 D38 -2.98508 -0.00184 0.00000 0.00443 0.00454 -2.98054 D39 -0.92564 0.00059 0.00000 0.01511 0.01511 -0.91053 D40 -3.10988 0.00086 0.00000 -0.00096 -0.00085 -3.11073 D41 -0.97645 -0.00008 0.00000 -0.00284 -0.00270 -0.97915 D42 1.08298 0.00235 0.00000 0.00783 0.00787 1.09086 D43 -0.94605 0.00177 0.00000 0.01161 0.01135 -0.93470 D44 1.18738 0.00083 0.00000 0.00973 0.00949 1.19688 D45 -3.03637 0.00327 0.00000 0.02040 0.02007 -3.01630 D46 1.06998 0.00154 0.00000 0.01387 0.01385 1.08383 D47 -2.01876 0.00241 0.00000 0.03250 0.03244 -1.98632 D48 3.08582 -0.00252 0.00000 -0.01363 -0.01379 3.07203 D49 -0.00292 -0.00166 0.00000 0.00501 0.00480 0.00188 D50 -0.79991 0.00913 0.00000 0.05471 0.05508 -0.74483 D51 2.39454 0.00999 0.00000 0.07334 0.07367 2.46821 D52 -1.09655 -0.00254 0.00000 -0.01156 -0.01164 -1.10818 D53 1.06612 0.00004 0.00000 -0.00162 -0.00157 1.06455 D54 3.09239 -0.00132 0.00000 -0.00804 -0.00795 3.08445 D55 -3.10277 0.00233 0.00000 0.01777 0.01772 -3.08506 D56 -0.94010 0.00491 0.00000 0.02771 0.02778 -0.91233 D57 1.08616 0.00355 0.00000 0.02130 0.02141 1.10757 D58 0.76365 -0.00882 0.00000 -0.05090 -0.05127 0.71238 D59 2.92632 -0.00623 0.00000 -0.04096 -0.04121 2.88511 D60 -1.33060 -0.00760 0.00000 -0.04737 -0.04758 -1.37818 D61 -1.22405 0.00330 0.00000 -0.00027 -0.00033 -1.22438 D62 1.85733 0.00263 0.00000 -0.02248 -0.02255 1.83478 D63 -3.10001 -0.00175 0.00000 0.01367 0.01378 -3.08622 D64 -0.01863 -0.00242 0.00000 -0.00854 -0.00843 -0.02706 D65 0.81467 -0.00926 0.00000 -0.05067 -0.05104 0.76363 D66 -2.38713 -0.00993 0.00000 -0.07288 -0.07325 -2.46039 D67 1.27252 -0.00211 0.00000 0.00104 0.00121 1.27372 D68 -0.89186 -0.00482 0.00000 -0.00828 -0.00825 -0.90011 D69 -2.91842 -0.00354 0.00000 -0.00220 -0.00218 -2.92060 D70 3.13110 0.00192 0.00000 -0.01436 -0.01434 3.11676 D71 0.96673 -0.00079 0.00000 -0.02368 -0.02380 0.94293 D72 -1.05983 0.00049 0.00000 -0.01759 -0.01773 -1.07756 D73 -0.76757 0.00917 0.00000 0.05011 0.05049 -0.71708 D74 -2.93195 0.00645 0.00000 0.04079 0.04104 -2.89091 D75 1.32468 0.00773 0.00000 0.04687 0.04710 1.37178 D76 -0.01025 0.00033 0.00000 -0.00281 -0.00289 -0.01314 D77 -3.09021 0.00092 0.00000 0.01939 0.01912 -3.07109 D78 3.07722 -0.00046 0.00000 -0.02142 -0.02131 3.05592 D79 -0.00273 0.00013 0.00000 0.00077 0.00071 -0.00203 D80 -0.00058 -0.00070 0.00000 -0.00031 -0.00026 -0.00084 D81 2.15414 0.00203 0.00000 0.01022 0.01031 2.16445 D82 -2.06896 0.00181 0.00000 0.00481 0.00492 -2.06404 D83 -2.15112 -0.00276 0.00000 -0.01063 -0.01066 -2.16178 D84 0.00360 -0.00003 0.00000 -0.00010 -0.00009 0.00351 D85 2.06368 -0.00026 0.00000 -0.00552 -0.00548 2.05820 D86 2.07228 -0.00243 0.00000 -0.00557 -0.00564 2.06664 D87 -2.05618 0.00030 0.00000 0.00496 0.00493 -2.05125 D88 0.00390 0.00007 0.00000 -0.00046 -0.00046 0.00344 Item Value Threshold Converged? Maximum Force 0.027682 0.000450 NO RMS Force 0.004890 0.000300 NO Maximum Displacement 0.122779 0.001800 NO RMS Displacement 0.031038 0.001200 NO Predicted change in Energy=-1.074761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609322 -1.058170 -0.332100 2 8 0 -2.282844 0.113505 0.139413 3 6 0 -1.560623 1.254437 -0.293192 4 6 0 -0.371299 0.798487 -1.072540 5 6 0 -0.413295 -0.629357 -1.095681 6 1 0 -0.212117 1.307149 -2.024055 7 1 0 -0.264081 -1.133912 -2.050037 8 8 0 -2.051740 -2.162991 -0.054635 9 8 0 -1.948447 2.376613 -0.003197 10 6 0 1.564887 -1.457523 0.227333 11 6 0 1.517301 1.243932 0.200721 12 1 0 1.484252 2.334600 0.142122 13 1 0 1.542127 -2.549255 0.177040 14 6 0 2.584973 -0.794103 -0.486674 15 6 0 2.568630 0.603609 -0.495771 16 6 0 1.207767 -0.878910 1.589332 17 6 0 1.179385 0.678580 1.574931 18 1 0 0.207888 1.062513 1.918286 19 1 0 1.939018 1.063257 2.273466 20 1 0 0.250045 -1.292934 1.936517 21 1 0 1.979123 -1.222127 2.298038 22 1 0 3.312327 -1.362507 -1.062023 23 1 0 3.282009 1.183862 -1.075759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431356 0.000000 3 C 2.313447 1.417912 0.000000 4 C 2.351198 2.364749 1.493240 0.000000 5 C 1.482369 2.360618 2.347132 1.428649 0.000000 6 H 3.226395 3.223862 2.194796 1.090621 2.156944 7 H 2.183281 3.228799 3.236005 2.168216 1.089787 8 O 1.222027 2.296410 3.460768 3.553923 2.473926 9 O 3.467120 2.292120 1.222205 2.474140 3.547685 10 C 3.247776 4.157030 4.170670 3.244699 2.519807 11 C 3.919100 3.965189 3.117319 2.320867 2.986146 12 H 4.615840 4.373132 3.259988 2.697799 3.730668 13 H 3.523377 4.660699 4.931151 4.053397 3.021507 14 C 4.205441 4.991130 4.628166 3.408684 3.063925 15 C 4.499286 4.917363 4.185134 3.002302 3.282068 16 C 3.414678 3.907879 3.969767 3.520323 3.146333 17 C 3.798678 3.790389 3.365879 3.070521 3.373350 18 H 3.586613 3.204490 2.838152 3.057812 3.511736 19 H 4.886732 4.824970 4.344166 4.074730 4.444038 20 H 2.942615 3.409279 3.839170 3.716792 3.174048 21 H 4.452128 4.960639 5.037623 4.579101 4.194325 22 H 4.984780 5.909991 5.584366 4.270727 3.797223 23 H 5.431837 5.795679 4.905963 3.673579 4.116240 6 7 8 9 10 6 H 0.000000 7 H 2.441752 0.000000 8 O 4.393711 2.869905 0.000000 9 O 2.870968 4.398911 4.541070 0.000000 10 C 3.983705 2.938752 3.695562 5.205503 0.000000 11 C 2.818601 3.727381 4.940686 3.651843 2.702005 12 H 2.936945 4.460135 5.724533 3.436030 3.793937 13 H 4.774311 3.197727 3.621982 6.039931 1.093127 14 C 3.821324 3.267519 4.853824 5.553295 1.410853 15 C 3.250103 3.668647 5.403377 4.877515 2.403881 16 C 4.455501 3.934001 3.869867 4.805857 1.522290 17 C 3.909485 4.302222 4.601106 3.893217 2.554910 18 H 3.972191 4.560113 4.404794 3.173127 3.324357 19 H 4.812022 5.326714 5.635147 4.692599 3.268175 20 H 4.760269 4.022714 3.165423 4.696960 2.162686 21 H 5.466192 4.893414 4.761108 5.802794 2.124811 22 H 4.524851 3.717408 5.516232 6.540479 2.173709 23 H 3.622621 4.346959 6.379106 5.470896 3.409321 11 12 13 14 15 11 C 0.000000 12 H 1.092741 0.000000 13 H 3.793342 4.884323 0.000000 14 C 2.401254 3.375760 2.146765 0.000000 15 C 1.414357 2.139886 3.383332 1.397838 0.000000 16 C 2.555486 3.535181 2.212784 2.492727 2.897838 17 C 1.523898 2.210947 3.536184 2.897359 2.494680 18 H 2.167373 2.530231 4.225754 3.857641 3.407546 19 H 2.122914 2.523044 4.195565 3.389015 2.876867 20 H 3.324848 4.231091 2.518646 3.401849 3.858593 21 H 3.270086 4.188457 2.539855 2.881819 3.389129 22 H 3.407369 4.296559 2.465209 1.087728 2.177002 23 H 2.178807 2.457511 4.304981 2.178355 1.087193 16 17 18 19 20 16 C 0.000000 17 C 1.557815 0.000000 18 H 2.208414 1.099593 0.000000 19 H 2.185128 1.101350 1.767191 0.000000 20 H 1.099630 2.209363 2.355895 2.918528 0.000000 21 H 1.102294 2.185212 2.915658 2.285868 1.767887 22 H 3.419462 3.958409 4.939687 4.346930 4.286450 23 H 3.957299 3.420891 4.292930 3.610468 4.939750 21 22 23 21 H 0.000000 22 H 3.617616 0.000000 23 H 4.343823 2.546587 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.555850 1.226700 -0.188959 2 8 0 2.288612 0.134200 0.375208 3 6 0 1.739961 -1.078198 -0.114227 4 6 0 0.605091 -0.752995 -1.028600 5 6 0 0.503109 0.671333 -1.072543 6 1 0 0.606418 -1.281485 -1.982618 7 1 0 0.410944 1.151593 -2.046448 8 8 0 1.849017 2.373184 0.115962 9 8 0 2.205608 -2.152245 0.237027 10 6 0 -1.685151 1.298383 0.008084 11 6 0 -1.358745 -1.383695 0.035350 12 1 0 -1.207926 -2.465412 0.000340 13 1 0 -1.768715 2.386248 -0.058944 14 6 0 -2.545540 0.528236 -0.802540 15 6 0 -2.385365 -0.860280 -0.784707 16 6 0 -1.425589 0.768623 1.411419 17 6 0 -1.236574 -0.777591 1.428180 18 1 0 -0.275521 -1.056536 1.883890 19 1 0 -2.026330 -1.234481 2.045034 20 1 0 -0.560221 1.281916 1.855101 21 1 0 -2.302544 1.034540 2.024029 22 1 0 -3.258154 1.014483 -1.465033 23 1 0 -2.966126 -1.515058 -1.429666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1925060 0.7329981 0.5810302 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 786.8788423908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.461067058 A.U. after 14 cycles Convg = 0.9331D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003916531 -0.005470544 0.008183333 2 8 0.004392516 0.000239079 0.003960505 3 6 0.003647916 0.006290125 0.007875080 4 6 0.003053551 -0.017916301 -0.002520177 5 6 -0.007302888 0.005675965 -0.008763128 6 1 0.012311289 0.007402776 0.010333603 7 1 0.011813521 -0.007068590 0.009711003 8 8 0.001168198 -0.003018495 -0.003574160 9 8 0.001891640 0.003011619 -0.003070718 10 6 0.013272973 -0.006672031 0.002278705 11 6 0.009581519 0.019681009 -0.001431116 12 1 -0.003307369 -0.002904670 -0.001018664 13 1 -0.006305693 0.003682872 -0.004041183 14 6 -0.007319480 -0.002719092 0.000303448 15 6 -0.007215902 0.001718955 0.001040205 16 6 -0.013667856 -0.000212934 -0.003144699 17 6 -0.013118861 -0.001449475 -0.003546625 18 1 0.003096631 -0.001031084 0.000375918 19 1 -0.002631275 0.000881661 -0.002171207 20 1 0.002987595 0.001144110 0.000335850 21 1 -0.002623025 -0.001176184 -0.002032798 22 1 -0.003903644 0.001705452 -0.004668475 23 1 -0.003737888 -0.001794221 -0.004414702 ------------------------------------------------------------------- Cartesian Forces: Max 0.019681009 RMS 0.006397343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021476451 RMS 0.003882278 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 4 5 6 Eigenvalues --- -0.03775 -0.00993 -0.00026 0.00239 0.00607 Eigenvalues --- 0.00815 0.01312 0.01362 0.01635 0.01771 Eigenvalues --- 0.01917 0.02171 0.02482 0.02542 0.02894 Eigenvalues --- 0.03039 0.03074 0.03513 0.03789 0.04018 Eigenvalues --- 0.04127 0.04264 0.04422 0.05018 0.05386 Eigenvalues --- 0.06275 0.06627 0.07199 0.07311 0.08264 Eigenvalues --- 0.08527 0.10463 0.10747 0.11029 0.11718 Eigenvalues --- 0.13796 0.14314 0.15429 0.17971 0.21271 Eigenvalues --- 0.22172 0.22251 0.23052 0.23444 0.24221 Eigenvalues --- 0.25645 0.28349 0.28671 0.28799 0.29255 Eigenvalues --- 0.29338 0.29402 0.29506 0.29845 0.30094 Eigenvalues --- 0.30449 0.33253 0.34801 0.34894 0.37254 Eigenvalues --- 0.53476 0.83960 0.849331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.01008 -0.01085 0.00240 -0.00013 -0.00336 R6 R7 R8 R9 R10 1 0.00296 -0.06662 0.00150 0.48804 0.22830 R11 R12 R13 R14 R15 1 0.00058 0.72260 0.00260 -0.06282 -0.00809 R16 R17 R18 R19 R20 1 -0.01520 -0.06301 -0.00956 0.05220 0.00023 R21 R22 R23 R24 R25 1 0.00055 0.00810 0.00005 0.00241 0.00021 R26 A1 A2 A3 A4 1 0.00211 -0.00753 0.00038 0.00721 -0.01062 A5 A6 A7 A8 A9 1 -0.00506 0.00444 0.00059 0.00909 0.02611 A10 A11 A12 A13 A14 1 -0.01411 -0.00402 0.02238 -0.02507 -0.04061 A15 A16 A17 A18 A19 1 -0.02908 -0.01776 0.01412 0.02357 -0.01638 A20 A21 A22 A23 A24 1 0.02578 -0.02379 -0.03721 0.00343 -0.06037 A25 A26 A27 A28 A29 1 -0.04662 0.01521 0.01488 0.03809 -0.01108 A30 A31 A32 A33 A34 1 -0.00382 0.02584 0.02586 0.03855 0.01545 A35 A36 A37 A38 A39 1 -0.00101 -0.01506 0.00987 0.00078 -0.01164 A40 A41 A42 A43 A44 1 0.01181 0.00617 -0.01040 0.00290 -0.01040 A45 A46 A47 A48 A49 1 -0.00148 0.00794 0.00572 -0.00809 0.00387 A50 A51 D1 D2 D3 1 -0.00797 -0.00272 -0.01732 -0.01410 0.01134 D4 D5 D6 D7 D8 1 -0.06091 -0.01729 0.00770 -0.06455 -0.02093 D9 D10 D11 D12 D13 1 0.01672 0.02096 -0.00949 0.05192 0.02114 D14 D15 D16 D17 D18 1 0.03489 -0.01433 0.04708 0.01630 0.03005 D19 D20 D21 D22 D23 1 -0.00121 0.07212 0.02240 -0.06578 0.00755 D24 D25 D26 D27 D28 1 -0.04217 -0.02421 0.04913 -0.00060 -0.02517 D29 D30 D31 D32 D33 1 0.04817 -0.00156 0.01468 -0.02202 0.02099 D34 D35 D36 D37 D38 1 -0.01570 0.02123 -0.01547 0.00408 -0.00491 D39 D40 D41 D42 D43 1 0.00677 0.00179 -0.00720 0.00448 0.00096 D44 D45 D46 D47 D48 1 -0.00803 0.00365 0.01362 0.02383 -0.01463 D49 D50 D51 D52 D53 1 -0.00443 0.08975 0.09995 -0.00196 0.01493 D54 D55 D56 D57 D58 1 0.01060 0.01497 0.03186 0.02752 -0.08617 D59 D60 D61 D62 D63 1 -0.06928 -0.07362 -0.08204 -0.09581 0.05683 D64 D65 D66 D67 D68 1 0.04306 -0.07474 -0.08851 0.07326 0.05815 D69 D70 D71 D72 D73 1 0.06294 -0.05818 -0.07329 -0.06851 0.07022 D74 D75 D76 D77 D78 1 0.05511 0.05989 -0.00621 0.00712 -0.01594 D79 D80 D81 D82 D83 1 -0.00261 0.00651 0.02282 0.01684 -0.01249 D84 D85 D86 D87 D88 1 0.00382 -0.00217 -0.00591 0.01040 0.00442 RFO step: Lambda0=4.050291826D-03 Lambda=-3.13992541D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03205746 RMS(Int)= 0.00054180 Iteration 2 RMS(Cart)= 0.00058684 RMS(Int)= 0.00033393 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00033393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70487 0.00422 0.00000 0.00674 0.00654 2.71142 R2 2.80127 -0.00169 0.00000 -0.00583 -0.00571 2.79556 R3 2.30930 0.00150 0.00000 0.00023 0.00023 2.30953 R4 2.67946 0.00386 0.00000 0.00473 0.00450 2.68396 R5 2.82181 -0.00140 0.00000 -0.00550 -0.00545 2.81636 R6 2.30963 0.00143 0.00000 0.00034 0.00034 2.30997 R7 2.69976 -0.00244 0.00000 -0.02399 -0.02401 2.67574 R8 2.06098 -0.00377 0.00000 -0.00625 -0.00625 2.05473 R9 4.38580 -0.01472 0.00000 0.02006 0.02010 4.40590 R10 5.09810 -0.00454 0.00000 0.01757 0.01764 5.11574 R11 2.05940 -0.00361 0.00000 -0.00634 -0.00634 2.05306 R12 4.76175 -0.02148 0.00000 0.01043 0.01020 4.77195 R13 2.06571 -0.00336 0.00000 -0.00394 -0.00394 2.06177 R14 2.66613 -0.00330 0.00000 -0.01887 -0.01893 2.64720 R15 2.87671 0.00077 0.00000 -0.00335 -0.00335 2.87336 R16 2.06498 -0.00234 0.00000 -0.00390 -0.00397 2.06101 R17 2.67275 -0.00405 0.00000 -0.01904 -0.01888 2.65386 R18 2.87975 0.00041 0.00000 -0.00234 -0.00219 2.87756 R19 2.64153 0.00594 0.00000 0.01532 0.01543 2.65696 R20 2.05551 -0.00103 0.00000 -0.00099 -0.00099 2.05452 R21 2.05450 -0.00106 0.00000 -0.00084 -0.00084 2.05365 R22 2.94384 0.00518 0.00000 0.00495 0.00514 2.94898 R23 2.07800 -0.00293 0.00000 -0.00303 -0.00303 2.07497 R24 2.08303 -0.00278 0.00000 -0.00231 -0.00231 2.08072 R25 2.07793 -0.00298 0.00000 -0.00342 -0.00342 2.07451 R26 2.08125 -0.00288 0.00000 -0.00227 -0.00227 2.07898 A1 1.88867 -0.00319 0.00000 -0.00518 -0.00495 1.88372 A2 2.08853 0.00611 0.00000 0.00759 0.00746 2.09600 A3 2.30580 -0.00294 0.00000 -0.00254 -0.00266 2.30314 A4 1.89493 0.00133 0.00000 -0.00209 -0.00225 1.89269 A5 1.89571 -0.00263 0.00000 -0.00518 -0.00506 1.89065 A6 2.09993 0.00611 0.00000 0.00838 0.00831 2.10824 A7 2.28752 -0.00349 0.00000 -0.00325 -0.00332 2.28421 A8 1.86524 0.00174 0.00000 0.00647 0.00650 1.87174 A9 2.01439 0.00236 0.00000 0.02147 0.01964 2.03403 A10 1.87884 -0.00587 0.00000 -0.03911 -0.03916 1.83967 A11 1.71021 -0.00572 0.00000 -0.03586 -0.03582 1.67439 A12 2.04462 0.00187 0.00000 0.02900 0.02860 2.07322 A13 1.79736 0.00417 0.00000 0.01571 0.01569 1.81305 A14 2.21004 0.00371 0.00000 0.01336 0.01333 2.22337 A15 1.84456 -0.00508 0.00000 -0.04229 -0.04220 1.80236 A16 1.59766 -0.00515 0.00000 -0.04430 -0.04396 1.55370 A17 1.88020 0.00273 0.00000 0.00596 0.00573 1.88592 A18 2.01267 0.00182 0.00000 0.02260 0.02096 2.03364 A19 1.84199 -0.00535 0.00000 -0.03191 -0.03188 1.81011 A20 2.06336 0.00232 0.00000 0.02931 0.02862 2.09197 A21 1.87224 0.00057 0.00000 -0.00285 -0.00308 1.86916 A22 1.77230 -0.00378 0.00000 -0.03642 -0.03581 1.73648 A23 1.86266 -0.00177 0.00000 -0.01679 -0.01678 1.84589 A24 1.71869 -0.00328 0.00000 -0.02616 -0.02569 1.69300 A25 1.73216 -0.00469 0.00000 -0.02475 -0.02443 1.70774 A26 2.05036 0.00129 0.00000 0.01352 0.01273 2.06310 A27 1.99972 0.00133 0.00000 0.00823 0.00748 2.00720 A28 2.03050 0.00380 0.00000 0.02289 0.02170 2.05219 A29 1.82123 -0.00577 0.00000 -0.03407 -0.03360 1.78764 A30 1.81633 -0.00717 0.00000 -0.03173 -0.03141 1.78492 A31 2.03526 0.00022 0.00000 0.01381 0.01330 2.04856 A32 1.99538 0.00007 0.00000 0.00880 0.00823 2.00360 A33 2.02745 0.00465 0.00000 0.02218 0.02074 2.04818 A34 2.05446 0.00142 0.00000 0.00838 0.00812 2.06258 A35 2.10070 0.00032 0.00000 0.00075 0.00080 2.10150 A36 2.12573 -0.00180 0.00000 -0.01035 -0.01029 2.11544 A37 2.04674 0.00093 0.00000 0.00869 0.00862 2.05536 A38 2.10461 0.00045 0.00000 0.00042 0.00032 2.10493 A39 2.12877 -0.00145 0.00000 -0.01079 -0.01085 2.11792 A40 1.95629 0.00060 0.00000 0.00683 0.00654 1.96283 A41 1.92164 0.00036 0.00000 0.00235 0.00243 1.92407 A42 1.86787 -0.00108 0.00000 -0.00511 -0.00505 1.86283 A43 1.94280 0.00100 0.00000 0.00189 0.00202 1.94482 A44 1.90709 -0.00047 0.00000 -0.00250 -0.00248 1.90461 A45 1.86423 -0.00058 0.00000 -0.00437 -0.00440 1.85982 A46 1.95542 0.00033 0.00000 0.00646 0.00633 1.96175 A47 1.92619 0.00092 0.00000 0.00278 0.00276 1.92895 A48 1.86443 -0.00146 0.00000 -0.00464 -0.00457 1.85986 A49 1.94153 0.00088 0.00000 0.00095 0.00106 1.94259 A50 1.90792 -0.00025 0.00000 -0.00205 -0.00211 1.90581 A51 1.86437 -0.00058 0.00000 -0.00433 -0.00435 1.86002 D1 -0.00160 0.00048 0.00000 0.00395 0.00382 0.00221 D2 3.12197 -0.00065 0.00000 -0.00218 -0.00241 3.11956 D3 0.00521 0.00008 0.00000 -0.00109 -0.00100 0.00421 D4 -2.34160 -0.00758 0.00000 -0.06956 -0.06993 -2.41153 D5 2.00109 -0.00060 0.00000 -0.01687 -0.01698 1.98411 D6 -3.11529 0.00128 0.00000 0.00595 0.00611 -3.10918 D7 0.82110 -0.00638 0.00000 -0.06252 -0.06283 0.75827 D8 -1.11940 0.00060 0.00000 -0.00983 -0.00987 -1.12928 D9 -0.00246 -0.00083 0.00000 -0.00518 -0.00505 -0.00751 D10 -3.13772 -0.00032 0.00000 0.00161 0.00184 -3.13589 D11 0.00569 0.00087 0.00000 0.00448 0.00443 0.01012 D12 2.31340 0.00704 0.00000 0.06878 0.06935 2.38275 D13 -1.91502 -0.00207 0.00000 0.00087 0.00097 -1.91405 D14 -2.30212 -0.00111 0.00000 0.00545 0.00521 -2.29691 D15 3.14004 0.00033 0.00000 -0.00324 -0.00333 3.13671 D16 -0.83543 0.00650 0.00000 0.06106 0.06159 -0.77385 D17 1.21933 -0.00261 0.00000 -0.00684 -0.00680 1.21253 D18 0.83223 -0.00165 0.00000 -0.00227 -0.00255 0.82967 D19 -0.00654 -0.00059 0.00000 -0.00205 -0.00208 -0.00862 D20 2.31350 0.00708 0.00000 0.06477 0.06505 2.37855 D21 -1.98220 0.00401 0.00000 0.03326 0.03335 -1.94886 D22 -2.29752 -0.00716 0.00000 -0.06323 -0.06344 -2.36096 D23 0.02252 0.00051 0.00000 0.00360 0.00369 0.02621 D24 2.01000 -0.00256 0.00000 -0.02791 -0.02801 1.98198 D25 1.97038 -0.00467 0.00000 -0.03635 -0.03648 1.93389 D26 -1.99277 0.00300 0.00000 0.03047 0.03065 -1.96212 D27 -0.00529 -0.00007 0.00000 -0.00104 -0.00105 -0.00635 D28 1.98274 -0.00455 0.00000 -0.03767 -0.03780 1.94494 D29 -1.98040 0.00312 0.00000 0.02915 0.02933 -1.95107 D30 0.00708 0.00005 0.00000 -0.00236 -0.00237 0.00470 D31 2.98672 0.00070 0.00000 -0.00268 -0.00283 2.98389 D32 0.85341 0.00140 0.00000 0.00247 0.00181 0.85522 D33 1.01977 -0.00083 0.00000 -0.00185 -0.00168 1.01809 D34 -1.11355 -0.00014 0.00000 0.00330 0.00297 -1.11058 D35 -1.13472 -0.00264 0.00000 -0.02297 -0.02195 -1.15666 D36 3.01516 -0.00195 0.00000 -0.01782 -0.01730 2.99785 D37 1.17107 -0.00031 0.00000 0.00825 0.00829 1.17936 D38 -2.98054 -0.00100 0.00000 0.00535 0.00549 -2.97505 D39 -0.91053 0.00089 0.00000 0.01591 0.01588 -0.89465 D40 -3.11073 0.00054 0.00000 -0.00123 -0.00115 -3.11188 D41 -0.97915 -0.00015 0.00000 -0.00413 -0.00395 -0.98310 D42 1.09086 0.00174 0.00000 0.00644 0.00644 1.09730 D43 -0.93470 0.00149 0.00000 0.01210 0.01183 -0.92287 D44 1.19688 0.00081 0.00000 0.00920 0.00903 1.20591 D45 -3.01630 0.00270 0.00000 0.01977 0.01942 -2.99688 D46 1.08383 0.00156 0.00000 0.01668 0.01664 1.10047 D47 -1.98632 0.00256 0.00000 0.03600 0.03594 -1.95038 D48 3.07203 -0.00213 0.00000 -0.01465 -0.01482 3.05720 D49 0.00188 -0.00113 0.00000 0.00466 0.00447 0.00635 D50 -0.74483 0.00769 0.00000 0.05309 0.05338 -0.69146 D51 2.46821 0.00869 0.00000 0.07241 0.07267 2.54088 D52 -1.10818 -0.00209 0.00000 -0.01211 -0.01218 -1.12036 D53 1.06455 -0.00008 0.00000 -0.00297 -0.00294 1.06161 D54 3.08445 -0.00118 0.00000 -0.00976 -0.00968 3.07476 D55 -3.08506 0.00213 0.00000 0.01837 0.01831 -3.06675 D56 -0.91233 0.00413 0.00000 0.02751 0.02755 -0.88478 D57 1.10757 0.00304 0.00000 0.02072 0.02080 1.12837 D58 0.71238 -0.00735 0.00000 -0.04924 -0.04953 0.66285 D59 2.88511 -0.00535 0.00000 -0.04010 -0.04029 2.84482 D60 -1.37818 -0.00644 0.00000 -0.04688 -0.04704 -1.42522 D61 -1.22438 0.00246 0.00000 0.00061 0.00056 -1.22383 D62 1.83478 0.00151 0.00000 -0.02244 -0.02251 1.81227 D63 -3.08622 -0.00107 0.00000 0.01444 0.01457 -3.07165 D64 -0.02706 -0.00202 0.00000 -0.00861 -0.00850 -0.03556 D65 0.76363 -0.00773 0.00000 -0.04924 -0.04953 0.71410 D66 -2.46039 -0.00868 0.00000 -0.07229 -0.07260 -2.53299 D67 1.27372 -0.00178 0.00000 -0.00287 -0.00272 1.27101 D68 -0.90011 -0.00384 0.00000 -0.01090 -0.01086 -0.91096 D69 -2.92060 -0.00282 0.00000 -0.00460 -0.00457 -2.92518 D70 3.11676 0.00110 0.00000 -0.01577 -0.01573 3.10104 D71 0.94293 -0.00096 0.00000 -0.02379 -0.02387 0.91907 D72 -1.07756 0.00006 0.00000 -0.01749 -0.01758 -1.09515 D73 -0.71708 0.00762 0.00000 0.04832 0.04862 -0.66846 D74 -2.89091 0.00555 0.00000 0.04029 0.04048 -2.85043 D75 1.37178 0.00658 0.00000 0.04659 0.04676 1.41854 D76 -0.01314 0.00015 0.00000 -0.00274 -0.00282 -0.01596 D77 -3.07109 0.00102 0.00000 0.02007 0.01986 -3.05123 D78 3.05592 -0.00077 0.00000 -0.02185 -0.02179 3.03413 D79 -0.00203 0.00010 0.00000 0.00095 0.00089 -0.00114 D80 -0.00084 -0.00048 0.00000 -0.00012 -0.00007 -0.00091 D81 2.16445 0.00163 0.00000 0.00903 0.00912 2.17357 D82 -2.06404 0.00129 0.00000 0.00299 0.00310 -2.06095 D83 -2.16178 -0.00215 0.00000 -0.00968 -0.00970 -2.17148 D84 0.00351 -0.00004 0.00000 -0.00053 -0.00051 0.00300 D85 2.05820 -0.00038 0.00000 -0.00656 -0.00653 2.05167 D86 2.06664 -0.00175 0.00000 -0.00388 -0.00394 2.06270 D87 -2.05125 0.00035 0.00000 0.00527 0.00525 -2.04601 D88 0.00344 0.00001 0.00000 -0.00077 -0.00078 0.00266 Item Value Threshold Converged? Maximum Force 0.021476 0.000450 NO RMS Force 0.003882 0.000300 NO Maximum Displacement 0.123923 0.001800 NO RMS Displacement 0.032156 0.001200 NO Predicted change in Energy=-9.674080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571940 -1.065396 -0.310667 2 8 0 -2.229442 0.109024 0.186460 3 6 0 -1.517259 1.249921 -0.270022 4 6 0 -0.356254 0.784367 -1.080258 5 6 0 -0.402398 -0.630600 -1.105391 6 1 0 -0.165745 1.318588 -2.007927 7 1 0 -0.224334 -1.161175 -2.036582 8 8 0 -1.998210 -2.174224 -0.023537 9 8 0 -1.882870 2.377151 0.029822 10 6 0 1.572127 -1.461552 0.231559 11 6 0 1.528220 1.259734 0.207645 12 1 0 1.484088 2.347603 0.143670 13 1 0 1.533142 -2.550282 0.172225 14 6 0 2.564887 -0.793868 -0.497120 15 6 0 2.551446 0.612053 -0.503522 16 6 0 1.172790 -0.876516 1.577011 17 6 0 1.146485 0.683748 1.564570 18 1 0 0.169629 1.068709 1.885017 19 1 0 1.885388 1.063731 2.285657 20 1 0 0.209086 -1.291428 1.900713 21 1 0 1.922875 -1.218876 2.306751 22 1 0 3.269568 -1.353239 -1.107485 23 1 0 3.244683 1.181283 -1.117052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434820 0.000000 3 C 2.316320 1.420291 0.000000 4 C 2.343457 2.359978 1.490355 0.000000 5 C 1.479345 2.356695 2.340325 1.415943 0.000000 6 H 3.246760 3.246108 2.202639 1.087315 2.160997 7 H 2.191802 3.252042 3.256651 2.171886 1.086431 8 O 1.222149 2.304515 3.466531 3.544847 2.469777 9 O 3.473290 2.299793 1.222384 2.469776 3.539360 10 C 3.214982 4.113474 4.141012 3.237849 2.525206 11 C 3.909716 3.929963 3.082727 2.331504 3.004117 12 H 4.603726 4.336285 3.222442 2.707132 3.740144 13 H 3.475573 4.607510 4.893064 4.032173 3.010614 14 C 4.149920 4.926265 4.570839 3.371045 3.033387 15 C 4.455709 4.856542 4.125017 2.969349 3.260618 16 C 3.336547 3.805273 3.894821 3.486773 3.120412 17 C 3.737092 3.691392 3.283567 3.043594 3.354884 18 H 3.522569 3.092188 2.742739 3.024939 3.486747 19 H 4.819461 4.716982 4.259597 4.053688 4.427633 20 H 2.848394 3.293380 3.761757 3.676238 3.138036 21 H 4.369000 4.847751 4.956737 4.547443 4.170812 22 H 4.915076 5.835376 5.512849 4.209119 3.742399 23 H 5.375656 5.728431 4.837175 3.622932 4.072377 6 7 8 9 10 6 H 0.000000 7 H 2.480620 0.000000 8 O 4.415367 2.867971 0.000000 9 O 2.867314 4.420465 4.553149 0.000000 10 C 3.970475 2.908946 3.649696 5.168495 0.000000 11 C 2.789577 3.737486 4.927598 3.593853 2.721745 12 H 2.900033 4.470316 5.709753 3.369012 3.811185 13 H 4.754727 3.145977 3.556711 5.997417 1.091043 14 C 3.768469 3.206963 4.790774 5.487766 1.400838 15 C 3.185208 3.633121 5.356594 4.802414 2.408163 16 C 4.411568 3.884719 3.781672 4.724108 1.520519 17 C 3.858459 4.272141 4.536429 3.794740 2.561328 18 H 3.915345 4.528413 4.342662 3.060477 3.332138 19 H 4.765182 5.299329 5.558692 4.584063 3.270245 20 H 4.714886 3.963220 3.058467 4.618981 2.161689 21 H 5.423790 4.845449 4.660240 5.709598 2.118569 22 H 4.444191 3.620423 5.440445 6.461957 2.164735 23 H 3.527539 4.285642 6.320057 5.388618 3.405990 11 12 13 14 15 11 C 0.000000 12 H 1.090641 0.000000 13 H 3.810184 4.898214 0.000000 14 C 2.405962 3.383427 2.144180 0.000000 15 C 1.404365 2.137813 3.390272 1.406001 0.000000 16 C 2.562237 3.542078 2.214672 2.499357 2.906054 17 C 1.522738 2.213899 3.542186 2.906163 2.501213 18 H 2.166989 2.528965 4.229648 3.857594 3.403925 19 H 2.117574 2.529324 4.201399 3.414124 2.902958 20 H 3.333920 4.237379 2.515056 3.398083 3.858787 21 H 3.271927 4.194189 2.545728 2.907662 3.412483 22 H 3.404334 4.295295 2.466930 1.087206 2.177808 23 H 2.169612 2.459555 4.303044 2.178913 1.086746 16 17 18 19 20 16 C 0.000000 17 C 1.560535 0.000000 18 H 2.210226 1.097783 0.000000 19 H 2.185070 1.100150 1.761922 0.000000 20 H 1.098026 2.212019 2.360519 2.916323 0.000000 21 H 1.101071 2.184855 2.912864 2.283012 1.762726 22 H 3.439515 3.974504 4.942724 4.389887 4.291809 23 H 3.973066 3.441086 4.298959 3.666051 4.943284 21 22 23 21 H 0.000000 22 H 3.672689 0.000000 23 H 4.385244 2.534663 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.530500 1.227358 -0.198816 2 8 0 2.250547 0.128798 0.378598 3 6 0 1.704957 -1.081257 -0.126697 4 6 0 0.588420 -0.740906 -1.053339 5 6 0 0.494433 0.671255 -1.096467 6 1 0 0.544728 -1.297310 -1.986484 7 1 0 0.356441 1.175366 -2.048918 8 8 0 1.812898 2.375454 0.110659 9 8 0 2.150679 -2.163702 0.225252 10 6 0 -1.675472 1.305486 0.028668 11 6 0 -1.356273 -1.397371 0.052615 12 1 0 -1.197000 -2.475502 0.010623 13 1 0 -1.740410 2.392169 -0.043979 14 6 0 -2.519614 0.536054 -0.782347 15 6 0 -2.364440 -0.861249 -0.764950 16 6 0 -1.353685 0.772169 1.415753 17 6 0 -1.169675 -0.777405 1.430858 18 1 0 -0.195374 -1.059241 1.850897 19 1 0 -1.934001 -1.226085 2.082643 20 1 0 -0.473079 1.284743 1.824975 21 1 0 -2.202497 1.041003 2.063521 22 1 0 -3.213445 1.017279 -1.467210 23 1 0 -2.933252 -1.501629 -1.433819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1848632 0.7545952 0.5938737 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 790.5089693072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.470729160 A.U. after 14 cycles Convg = 0.7453D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004090035 -0.003857143 0.007383860 2 8 0.003836286 0.000029443 0.003854365 3 6 0.003842246 0.004716106 0.006556078 4 6 -0.000268516 -0.014203555 -0.004312850 5 6 -0.008713947 0.004420005 -0.009171221 6 1 0.010996371 0.006537125 0.008889396 7 1 0.010688493 -0.006265216 0.008326769 8 8 0.000213792 -0.001902286 -0.003136335 9 8 0.000835591 0.001939963 -0.002568605 10 6 0.011541554 -0.004983211 0.003386899 11 6 0.008919814 0.015021278 0.000580209 12 1 -0.002979347 -0.001753320 -0.000929650 13 1 -0.005173309 0.002548292 -0.003464938 14 6 -0.005202365 -0.000522538 0.000332348 15 6 -0.004952452 -0.000249269 0.001153979 16 6 -0.010868856 0.000755831 -0.003427757 17 6 -0.010114709 -0.002041509 -0.003657144 18 1 0.002118906 -0.000708409 0.000480701 19 1 -0.001898814 0.000788604 -0.001304204 20 1 0.002001619 0.000875239 0.000432999 21 1 -0.001918920 -0.001095229 -0.001227614 22 1 -0.003608144 0.001366029 -0.004222386 23 1 -0.003385327 -0.001416229 -0.003954896 ------------------------------------------------------------------- Cartesian Forces: Max 0.015021278 RMS 0.005393057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015967580 RMS 0.002998215 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.03778 -0.00987 -0.00026 0.00239 0.00610 Eigenvalues --- 0.00819 0.01311 0.01365 0.01659 0.01802 Eigenvalues --- 0.01913 0.02164 0.02455 0.02503 0.02884 Eigenvalues --- 0.03024 0.03063 0.03482 0.03773 0.04016 Eigenvalues --- 0.04104 0.04258 0.04400 0.04977 0.05359 Eigenvalues --- 0.06248 0.06583 0.07195 0.07291 0.08200 Eigenvalues --- 0.08475 0.10446 0.10700 0.11003 0.11663 Eigenvalues --- 0.13724 0.14283 0.15408 0.17920 0.21261 Eigenvalues --- 0.22161 0.22240 0.23029 0.23389 0.24205 Eigenvalues --- 0.25616 0.28324 0.28671 0.28795 0.29248 Eigenvalues --- 0.29338 0.29401 0.29505 0.29843 0.30091 Eigenvalues --- 0.30445 0.33247 0.34801 0.34893 0.37209 Eigenvalues --- 0.53444 0.83959 0.849291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00960 -0.01047 0.00237 -0.00023 -0.00285 R6 R7 R8 R9 R10 1 0.00295 -0.06430 0.00170 0.48550 0.22708 R11 R12 R13 R14 R15 1 0.00087 0.72346 0.00259 -0.06052 -0.00693 R16 R17 R18 R19 R20 1 -0.01432 -0.06141 -0.00933 0.05121 0.00024 R21 R22 R23 R24 R25 1 0.00057 0.00838 -0.00024 0.00249 -0.00006 R26 A1 A2 A3 A4 1 0.00211 -0.00737 0.00024 0.00722 -0.01028 A5 A6 A7 A8 A9 1 -0.00462 0.00405 0.00051 0.00833 0.02426 A10 A11 A12 A13 A14 1 -0.01257 -0.00342 0.02080 -0.02571 -0.04075 A15 A16 A17 A18 A19 1 -0.02920 -0.01747 0.01403 0.02069 -0.01473 A20 A21 A22 A23 A24 1 0.02415 -0.02577 -0.03705 0.00158 -0.06142 A25 A26 A27 A28 A29 1 -0.04314 0.01321 0.01390 0.03406 -0.01210 A30 A31 A32 A33 A34 1 0.00014 0.02227 0.02174 0.03650 0.01512 A35 A36 A37 A38 A39 1 -0.00108 -0.01462 0.00876 0.00096 -0.01065 A40 A41 A42 A43 A44 1 0.01137 0.00617 -0.00998 0.00328 -0.01074 A45 A46 A47 A48 A49 1 -0.00172 0.00661 0.00653 -0.00802 0.00442 A50 A51 D1 D2 D3 1 -0.00784 -0.00309 -0.01916 -0.01552 0.01269 D4 D5 D6 D7 D8 1 -0.06190 -0.01745 0.00863 -0.06596 -0.02150 D9 D10 D11 D12 D13 1 0.01839 0.02227 -0.01031 0.05238 0.02062 D14 D15 D16 D17 D18 1 0.03393 -0.01469 0.04799 0.01624 0.02955 D19 D20 D21 D22 D23 1 -0.00155 0.07412 0.02102 -0.06752 0.00814 D24 D25 D26 D27 D28 1 -0.04496 -0.02341 0.05226 -0.00084 -0.02466 D29 D30 D31 D32 D33 1 0.05101 -0.00209 0.01535 -0.01999 0.02128 D34 D35 D36 D37 D38 1 -0.01406 0.02310 -0.01223 0.00363 -0.00665 D39 D40 D41 D42 D43 1 0.00523 0.00236 -0.00792 0.00396 0.00031 D44 D45 D46 D47 D48 1 -0.00996 0.00191 0.01551 0.02339 -0.01661 D49 D50 D51 D52 D53 1 -0.00872 0.09160 0.09948 -0.00145 0.01597 D54 D55 D56 D57 D58 1 0.01158 0.01608 0.03351 0.02912 -0.08818 D59 D60 D61 D62 D63 1 -0.07075 -0.07514 -0.08520 -0.09570 0.05594 D64 D65 D66 D67 D68 1 0.04545 -0.07688 -0.08738 0.07339 0.05765 D69 D70 D71 D72 D73 1 0.06244 -0.05737 -0.07311 -0.06832 0.07209 D74 D75 D76 D77 D78 1 0.05634 0.06114 -0.00551 0.00432 -0.01270 D79 D80 D81 D82 D83 1 -0.00287 0.00619 0.02324 0.01722 -0.01311 D84 D85 D86 D87 D88 1 0.00393 -0.00208 -0.00627 0.01077 0.00476 RFO step: Lambda0=1.803292277D-03 Lambda=-2.37013271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.03273784 RMS(Int)= 0.00051695 Iteration 2 RMS(Cart)= 0.00053242 RMS(Int)= 0.00031974 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00031974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71142 0.00281 0.00000 0.00442 0.00421 2.71562 R2 2.79556 -0.00105 0.00000 -0.00443 -0.00431 2.79124 R3 2.30953 0.00092 0.00000 0.00019 0.00019 2.30972 R4 2.68396 0.00266 0.00000 0.00424 0.00399 2.68795 R5 2.81636 -0.00095 0.00000 -0.00553 -0.00547 2.81089 R6 2.30997 0.00091 0.00000 0.00027 0.00027 2.31024 R7 2.67574 -0.00155 0.00000 -0.01731 -0.01724 2.65850 R8 2.05473 -0.00245 0.00000 -0.00522 -0.00522 2.04951 R9 4.40590 -0.01045 0.00000 0.01217 0.01220 4.41811 R10 5.11574 -0.00321 0.00000 0.01336 0.01343 5.12917 R11 2.05306 -0.00233 0.00000 -0.00522 -0.00522 2.04784 R12 4.77195 -0.01597 0.00000 -0.01988 -0.02008 4.75187 R13 2.06177 -0.00217 0.00000 -0.00288 -0.00288 2.05889 R14 2.64720 -0.00202 0.00000 -0.01311 -0.01320 2.63400 R15 2.87336 0.00062 0.00000 -0.00273 -0.00277 2.87060 R16 2.06101 -0.00146 0.00000 -0.00295 -0.00302 2.05799 R17 2.65386 -0.00251 0.00000 -0.01374 -0.01358 2.64028 R18 2.87756 0.00040 0.00000 -0.00182 -0.00168 2.87588 R19 2.65696 0.00340 0.00000 0.01105 0.01112 2.66808 R20 2.05452 -0.00067 0.00000 -0.00073 -0.00073 2.05379 R21 2.05365 -0.00067 0.00000 -0.00051 -0.00051 2.05314 R22 2.94898 0.00326 0.00000 0.00300 0.00314 2.95213 R23 2.07497 -0.00196 0.00000 -0.00223 -0.00223 2.07274 R24 2.08072 -0.00178 0.00000 -0.00148 -0.00148 2.07924 R25 2.07451 -0.00199 0.00000 -0.00261 -0.00261 2.07190 R26 2.07898 -0.00186 0.00000 -0.00134 -0.00134 2.07764 A1 1.88372 -0.00215 0.00000 -0.00369 -0.00345 1.88027 A2 2.09600 0.00402 0.00000 0.00601 0.00587 2.10187 A3 2.30314 -0.00189 0.00000 -0.00245 -0.00258 2.30056 A4 1.89269 0.00093 0.00000 -0.00156 -0.00171 1.89098 A5 1.89065 -0.00180 0.00000 -0.00410 -0.00396 1.88669 A6 2.10824 0.00401 0.00000 0.00598 0.00590 2.11413 A7 2.28421 -0.00222 0.00000 -0.00198 -0.00206 2.28214 A8 1.87174 0.00120 0.00000 0.00536 0.00535 1.87709 A9 2.03403 0.00169 0.00000 0.01862 0.01664 2.05067 A10 1.83967 -0.00473 0.00000 -0.03855 -0.03858 1.80109 A11 1.67439 -0.00454 0.00000 -0.03540 -0.03535 1.63904 A12 2.07322 0.00188 0.00000 0.03079 0.03035 2.10357 A13 1.81305 0.00317 0.00000 0.01516 0.01516 1.82821 A14 2.22337 0.00289 0.00000 0.01332 0.01329 2.23666 A15 1.80236 -0.00437 0.00000 -0.04495 -0.04484 1.75751 A16 1.55370 -0.00445 0.00000 -0.04668 -0.04631 1.50739 A17 1.88592 0.00182 0.00000 0.00394 0.00369 1.88961 A18 2.03364 0.00135 0.00000 0.02018 0.01847 2.05210 A19 1.81011 -0.00413 0.00000 -0.03121 -0.03122 1.77889 A20 2.09197 0.00213 0.00000 0.02968 0.02894 2.12092 A21 1.86916 0.00021 0.00000 -0.00253 -0.00271 1.86645 A22 1.73648 -0.00324 0.00000 -0.03785 -0.03724 1.69924 A23 1.84589 -0.00172 0.00000 -0.02077 -0.02074 1.82515 A24 1.69300 -0.00262 0.00000 -0.02442 -0.02411 1.66889 A25 1.70774 -0.00324 0.00000 -0.01645 -0.01620 1.69154 A26 2.06310 0.00103 0.00000 0.01123 0.01047 2.07357 A27 2.00720 0.00088 0.00000 0.00696 0.00637 2.01357 A28 2.05219 0.00259 0.00000 0.01845 0.01752 2.06972 A29 1.78764 -0.00465 0.00000 -0.03675 -0.03638 1.75125 A30 1.78492 -0.00515 0.00000 -0.02652 -0.02629 1.75863 A31 2.04856 0.00040 0.00000 0.01333 0.01288 2.06144 A32 2.00360 0.00009 0.00000 0.00724 0.00672 2.01032 A33 2.04818 0.00312 0.00000 0.01787 0.01662 2.06480 A34 2.06258 0.00107 0.00000 0.00688 0.00665 2.06923 A35 2.10150 0.00022 0.00000 0.00012 0.00015 2.10166 A36 2.11544 -0.00137 0.00000 -0.00862 -0.00860 2.10685 A37 2.05536 0.00080 0.00000 0.00762 0.00763 2.06299 A38 2.10493 0.00026 0.00000 -0.00051 -0.00065 2.10428 A39 2.11792 -0.00116 0.00000 -0.00935 -0.00946 2.10846 A40 1.96283 0.00046 0.00000 0.00590 0.00565 1.96848 A41 1.92407 0.00030 0.00000 0.00210 0.00219 1.92626 A42 1.86283 -0.00074 0.00000 -0.00366 -0.00363 1.85920 A43 1.94482 0.00070 0.00000 0.00133 0.00143 1.94625 A44 1.90461 -0.00035 0.00000 -0.00158 -0.00157 1.90304 A45 1.85982 -0.00050 0.00000 -0.00498 -0.00501 1.85481 A46 1.96175 0.00030 0.00000 0.00583 0.00579 1.96754 A47 1.92895 0.00067 0.00000 0.00237 0.00233 1.93128 A48 1.85986 -0.00098 0.00000 -0.00318 -0.00313 1.85673 A49 1.94259 0.00058 0.00000 0.00021 0.00029 1.94287 A50 1.90581 -0.00020 0.00000 -0.00113 -0.00121 1.90460 A51 1.86002 -0.00050 0.00000 -0.00491 -0.00492 1.85511 D1 0.00221 0.00039 0.00000 0.00628 0.00619 0.00841 D2 3.11956 -0.00054 0.00000 0.00114 0.00098 3.12054 D3 0.00421 0.00005 0.00000 -0.00252 -0.00247 0.00173 D4 -2.41153 -0.00668 0.00000 -0.07376 -0.07405 -2.48558 D5 1.98411 -0.00087 0.00000 -0.01816 -0.01822 1.96589 D6 -3.10918 0.00102 0.00000 0.00330 0.00340 -3.10578 D7 0.75827 -0.00571 0.00000 -0.06794 -0.06817 0.69010 D8 -1.12928 0.00009 0.00000 -0.01234 -0.01235 -1.14162 D9 -0.00751 -0.00065 0.00000 -0.00750 -0.00741 -0.01492 D10 -3.13589 -0.00013 0.00000 -0.00052 -0.00037 -3.13626 D11 0.01012 0.00068 0.00000 0.00594 0.00591 0.01603 D12 2.38275 0.00634 0.00000 0.07486 0.07532 2.45807 D13 -1.91405 -0.00132 0.00000 0.00339 0.00343 -1.91062 D14 -2.29691 -0.00075 0.00000 0.00681 0.00656 -2.29035 D15 3.13671 0.00016 0.00000 -0.00191 -0.00197 3.13474 D16 -0.77385 0.00581 0.00000 0.06700 0.06744 -0.70640 D17 1.21253 -0.00185 0.00000 -0.00447 -0.00445 1.20808 D18 0.82967 -0.00127 0.00000 -0.00104 -0.00132 0.82836 D19 -0.00862 -0.00046 0.00000 -0.00206 -0.00208 -0.01070 D20 2.37855 0.00615 0.00000 0.06683 0.06716 2.44571 D21 -1.94886 0.00335 0.00000 0.03311 0.03322 -1.91564 D22 -2.36096 -0.00616 0.00000 -0.06616 -0.06645 -2.42741 D23 0.02621 0.00045 0.00000 0.00273 0.00280 0.02900 D24 1.98198 -0.00235 0.00000 -0.03099 -0.03115 1.95083 D25 1.93389 -0.00391 0.00000 -0.03651 -0.03663 1.89726 D26 -1.96212 0.00270 0.00000 0.03238 0.03261 -1.92951 D27 -0.00635 -0.00011 0.00000 -0.00134 -0.00133 -0.00768 D28 1.94494 -0.00389 0.00000 -0.03844 -0.03860 1.90635 D29 -1.95107 0.00273 0.00000 0.03045 0.03065 -1.92043 D30 0.00470 -0.00008 0.00000 -0.00327 -0.00330 0.00140 D31 2.98389 0.00032 0.00000 -0.00296 -0.00310 2.98079 D32 0.85522 0.00076 0.00000 0.00239 0.00171 0.85693 D33 1.01809 -0.00047 0.00000 -0.00023 -0.00003 1.01806 D34 -1.11058 -0.00003 0.00000 0.00512 0.00479 -1.10579 D35 -1.15666 -0.00202 0.00000 -0.02105 -0.02003 -1.17670 D36 2.99785 -0.00158 0.00000 -0.01570 -0.01522 2.98264 D37 1.17936 0.00006 0.00000 0.00954 0.00955 1.18891 D38 -2.97505 -0.00044 0.00000 0.00509 0.00530 -2.96975 D39 -0.89465 0.00094 0.00000 0.01503 0.01498 -0.87967 D40 -3.11188 0.00034 0.00000 -0.00099 -0.00096 -3.11284 D41 -0.98310 -0.00016 0.00000 -0.00545 -0.00521 -0.98831 D42 1.09730 0.00122 0.00000 0.00449 0.00447 1.10177 D43 -0.92287 0.00123 0.00000 0.01265 0.01236 -0.91051 D44 1.20591 0.00072 0.00000 0.00820 0.00811 1.21402 D45 -2.99688 0.00210 0.00000 0.01814 0.01779 -2.97909 D46 1.10047 0.00155 0.00000 0.02046 0.02041 1.12088 D47 -1.95038 0.00259 0.00000 0.04095 0.04090 -1.90948 D48 3.05720 -0.00179 0.00000 -0.01562 -0.01578 3.04142 D49 0.00635 -0.00074 0.00000 0.00487 0.00471 0.01106 D50 -0.69146 0.00614 0.00000 0.04870 0.04889 -0.64256 D51 2.54088 0.00718 0.00000 0.06920 0.06939 2.61026 D52 -1.12036 -0.00164 0.00000 -0.01207 -0.01213 -1.13249 D53 1.06161 -0.00016 0.00000 -0.00436 -0.00433 1.05728 D54 3.07476 -0.00100 0.00000 -0.01118 -0.01113 3.06363 D55 -3.06675 0.00185 0.00000 0.01869 0.01863 -3.04812 D56 -0.88478 0.00333 0.00000 0.02640 0.02642 -0.85836 D57 1.12837 0.00249 0.00000 0.01958 0.01963 1.14800 D58 0.66285 -0.00585 0.00000 -0.04491 -0.04512 0.61773 D59 2.84482 -0.00437 0.00000 -0.03720 -0.03732 2.80750 D60 -1.42522 -0.00521 0.00000 -0.04402 -0.04411 -1.46933 D61 -1.22383 0.00170 0.00000 0.00208 0.00205 -1.22178 D62 1.81227 0.00061 0.00000 -0.02223 -0.02231 1.78996 D63 -3.07165 -0.00048 0.00000 0.01663 0.01679 -3.05486 D64 -0.03556 -0.00157 0.00000 -0.00768 -0.00756 -0.04312 D65 0.71410 -0.00612 0.00000 -0.04564 -0.04585 0.66825 D66 -2.53299 -0.00721 0.00000 -0.06995 -0.07020 -2.60319 D67 1.27101 -0.00149 0.00000 -0.00875 -0.00861 1.26240 D68 -0.91096 -0.00298 0.00000 -0.01519 -0.01515 -0.92611 D69 -2.92518 -0.00219 0.00000 -0.00882 -0.00878 -2.93396 D70 3.10104 0.00048 0.00000 -0.01798 -0.01793 3.08310 D71 0.91907 -0.00102 0.00000 -0.02442 -0.02447 0.89459 D72 -1.09515 -0.00022 0.00000 -0.01805 -0.01811 -1.11325 D73 -0.66846 0.00605 0.00000 0.04479 0.04501 -0.62345 D74 -2.85043 0.00455 0.00000 0.03834 0.03847 -2.81196 D75 1.41854 0.00535 0.00000 0.04471 0.04484 1.46338 D76 -0.01596 0.00005 0.00000 -0.00239 -0.00247 -0.01843 D77 -3.05123 0.00105 0.00000 0.02154 0.02138 -3.02985 D78 3.03413 -0.00092 0.00000 -0.02257 -0.02255 3.01158 D79 -0.00114 0.00008 0.00000 0.00136 0.00130 0.00016 D80 -0.00091 -0.00032 0.00000 -0.00053 -0.00046 -0.00137 D81 2.17357 0.00124 0.00000 0.00718 0.00727 2.18084 D82 -2.06095 0.00085 0.00000 0.00058 0.00067 -2.06028 D83 -2.17148 -0.00160 0.00000 -0.00881 -0.00881 -2.18028 D84 0.00300 -0.00005 0.00000 -0.00109 -0.00107 0.00193 D85 2.05167 -0.00044 0.00000 -0.00770 -0.00767 2.04400 D86 2.06270 -0.00118 0.00000 -0.00251 -0.00254 2.06017 D87 -2.04601 0.00037 0.00000 0.00521 0.00520 -2.04081 D88 0.00266 -0.00002 0.00000 -0.00139 -0.00140 0.00126 Item Value Threshold Converged? Maximum Force 0.015968 0.000450 NO RMS Force 0.002998 0.000300 NO Maximum Displacement 0.119369 0.001800 NO RMS Displacement 0.032860 0.001200 NO Predicted change in Energy=-8.229881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531156 -1.074295 -0.289466 2 8 0 -2.171675 0.101941 0.231400 3 6 0 -1.471880 1.243012 -0.249709 4 6 0 -0.337442 0.770069 -1.087512 5 6 0 -0.386449 -0.635658 -1.113457 6 1 0 -0.112976 1.330173 -1.988707 7 1 0 -0.177171 -1.193216 -2.018816 8 8 0 -1.943846 -2.186165 0.006044 9 8 0 -1.819702 2.373914 0.057950 10 6 0 1.569827 -1.461953 0.233147 11 6 0 1.536129 1.276355 0.216123 12 1 0 1.481157 2.361862 0.147800 13 1 0 1.512109 -2.547657 0.162711 14 6 0 2.539953 -0.791330 -0.509787 15 6 0 2.532483 0.620537 -0.511400 16 6 0 1.137556 -0.872238 1.564652 17 6 0 1.116744 0.689799 1.556309 18 1 0 0.136397 1.076987 1.858147 19 1 0 1.837514 1.063618 2.297602 20 1 0 0.168192 -1.285778 1.868607 21 1 0 1.867919 -1.217429 2.311675 22 1 0 3.218301 -1.343573 -1.154807 23 1 0 3.203979 1.179780 -1.156973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437045 0.000000 3 C 2.318406 1.422400 0.000000 4 C 2.337415 2.355915 1.487460 0.000000 5 C 1.477063 2.353662 2.335299 1.406820 0.000000 6 H 3.268046 3.267365 2.208695 1.084553 2.169181 7 H 2.199561 3.273981 3.277379 2.178876 1.083671 8 O 1.222249 2.310437 3.470938 3.537755 2.466341 9 O 3.477658 2.305608 1.222528 2.466070 3.533261 10 C 3.168516 4.055194 4.099020 3.219275 2.514582 11 C 3.897360 3.889382 3.044048 2.337961 3.019915 12 H 4.590469 4.296209 3.182808 2.714241 3.750180 13 H 3.411264 4.538211 4.841844 3.998900 2.981420 14 C 4.086873 4.852496 4.505661 3.324324 2.992069 15 C 4.408500 4.790594 4.060896 2.930995 3.234295 16 C 3.255857 3.698323 3.817767 3.450618 3.090441 17 C 3.678354 3.593697 3.204484 3.018425 3.338274 18 H 3.467130 2.987343 2.656535 2.999272 3.469431 19 H 4.755158 4.611681 4.180079 4.034303 4.412355 20 H 2.754957 3.175089 3.684003 3.636044 3.102094 21 H 4.282538 4.731448 4.875317 4.513118 4.141516 22 H 4.835149 5.750037 5.432073 4.137066 3.673837 23 H 5.315537 5.655703 4.763484 3.565719 4.023542 6 7 8 9 10 6 H 0.000000 7 H 2.524386 0.000000 8 O 4.437989 2.864811 0.000000 9 O 2.862012 4.442441 4.562064 0.000000 10 C 3.945178 2.862789 3.594712 5.121863 0.000000 11 C 2.753855 3.745549 4.913594 3.534298 2.738568 12 H 2.858374 4.481390 5.695199 3.302104 3.825795 13 H 4.723036 3.073636 3.478340 5.944225 1.089517 14 C 3.704863 3.133918 4.723992 5.417350 1.393855 15 C 3.111988 3.592246 5.308751 4.726521 2.412016 16 C 4.363577 3.830506 3.694685 4.642524 1.519054 17 C 3.806498 4.242815 4.476796 3.701897 2.566335 18 H 3.863234 4.503664 4.290205 2.957880 3.337898 19 H 4.716768 5.271027 5.487350 4.484211 3.272940 20 H 4.669168 3.903832 2.956441 4.541316 2.161099 21 H 5.376570 4.789168 4.558940 5.619215 2.113984 22 H 4.352208 3.506901 5.357733 6.377458 2.158217 23 H 3.422950 4.219724 6.259577 5.304655 3.403181 11 12 13 14 15 11 C 0.000000 12 H 1.089044 0.000000 13 H 3.824460 4.909640 0.000000 14 C 2.410379 3.390588 2.143222 0.000000 15 C 1.397178 2.138234 3.396033 1.411887 0.000000 16 C 2.567848 3.547526 2.216474 2.505306 2.912763 17 C 1.521851 2.216415 3.546766 2.913420 2.506897 18 H 2.166850 2.526771 4.231446 3.856786 3.400636 19 H 2.113916 2.536548 4.207726 3.437394 2.927420 20 H 3.341629 4.241502 2.511680 3.395068 3.858541 21 H 3.274199 4.200389 2.552284 2.931524 3.433586 22 H 3.401937 4.294730 2.469162 1.086821 2.177624 23 H 2.162508 2.463304 4.300904 2.178315 1.086474 16 17 18 19 20 16 C 0.000000 17 C 1.562198 0.000000 18 H 2.210868 1.096404 0.000000 19 H 2.185108 1.099439 1.757014 0.000000 20 H 1.096846 2.213636 2.363003 2.913818 0.000000 21 H 1.100286 2.184573 2.910018 2.281294 1.757854 22 H 3.456460 3.987642 4.943191 4.429477 4.295060 23 H 3.985991 3.458111 4.302508 3.716827 4.944605 21 22 23 21 H 0.000000 22 H 3.722357 0.000000 23 H 4.423029 2.523395 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.505150 1.224895 -0.207368 2 8 0 2.209115 0.118784 0.380893 3 6 0 1.664935 -1.087063 -0.141620 4 6 0 0.565198 -0.730325 -1.077491 5 6 0 0.481366 0.673408 -1.118107 6 1 0 0.472275 -1.314261 -1.986688 7 1 0 0.296819 1.203340 -2.045176 8 8 0 1.783037 2.372971 0.106629 9 8 0 2.092252 -2.177447 0.209149 10 6 0 -1.651699 1.314077 0.049240 11 6 0 -1.354589 -1.408233 0.071821 12 1 0 -1.190340 -2.483707 0.022892 13 1 0 -1.692488 2.399892 -0.030688 14 6 0 -2.486954 0.548979 -0.763043 15 6 0 -2.344193 -0.855557 -0.745089 16 6 0 -1.278871 0.775933 1.419979 17 6 0 -1.107928 -0.776817 1.434356 18 1 0 -0.123997 -1.065927 1.822166 19 1 0 -1.849568 -1.214549 2.117823 20 1 0 -0.382699 1.282750 1.798241 21 1 0 -2.099370 1.052947 2.098710 22 1 0 -3.158199 1.029709 -1.469803 23 1 0 -2.902147 -1.480445 -1.436918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1781356 0.7785368 0.6081073 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 794.6044041943 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.478933395 A.U. after 14 cycles Convg = 0.5928D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003860171 -0.002543691 0.006234221 2 8 0.003257538 -0.000154597 0.003539839 3 6 0.003627792 0.003397598 0.005140648 4 6 -0.002703100 -0.010749201 -0.005357197 5 6 -0.009170263 0.003309455 -0.008793148 6 1 0.009356649 0.005289605 0.007391499 7 1 0.009201555 -0.005129545 0.006935952 8 8 -0.000448984 -0.001155771 -0.002667422 9 8 0.000045824 0.001223343 -0.002128071 10 6 0.009470466 -0.003419600 0.003509757 11 6 0.007867237 0.010593525 0.001888305 12 1 -0.002530341 -0.000918236 -0.000875332 13 1 -0.004084814 0.001718030 -0.002857598 14 6 -0.003390195 0.000905208 0.000538091 15 6 -0.003114048 -0.001410780 0.001079267 16 6 -0.008020424 0.001143825 -0.003085710 17 6 -0.007288167 -0.002046502 -0.003285819 18 1 0.001467259 -0.000425330 0.000535769 19 1 -0.001324201 0.000608849 -0.000682155 20 1 0.001318015 0.000654014 0.000396689 21 1 -0.001365941 -0.000907561 -0.000639732 22 1 -0.003142966 0.001082593 -0.003544610 23 1 -0.002889061 -0.001065231 -0.003273243 ------------------------------------------------------------------- Cartesian Forces: Max 0.010749201 RMS 0.004427736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010982791 RMS 0.002198647 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03866 -0.00972 -0.00026 0.00239 0.00613 Eigenvalues --- 0.00824 0.01310 0.01352 0.01647 0.01859 Eigenvalues --- 0.01908 0.02154 0.02441 0.02510 0.02885 Eigenvalues --- 0.03008 0.03050 0.03449 0.03754 0.04014 Eigenvalues --- 0.04092 0.04248 0.04374 0.04944 0.05328 Eigenvalues --- 0.06254 0.06535 0.07190 0.07274 0.08141 Eigenvalues --- 0.08421 0.10427 0.10646 0.10970 0.11598 Eigenvalues --- 0.13642 0.14242 0.15385 0.17864 0.21246 Eigenvalues --- 0.22146 0.22226 0.23001 0.23334 0.24191 Eigenvalues --- 0.25585 0.28298 0.28671 0.28792 0.29241 Eigenvalues --- 0.29337 0.29399 0.29505 0.29841 0.30089 Eigenvalues --- 0.30435 0.33240 0.34801 0.34893 0.37160 Eigenvalues --- 0.53424 0.83959 0.849241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00905 -0.01027 0.00239 -0.00027 -0.00274 R6 R7 R8 R9 R10 1 0.00295 -0.06393 0.00165 0.48182 0.22503 R11 R12 R13 R14 R15 1 0.00086 0.71878 0.00252 -0.05967 -0.00618 R16 R17 R18 R19 R20 1 -0.01361 -0.06076 -0.00922 0.05052 0.00026 R21 R22 R23 R24 R25 1 0.00060 0.00863 -0.00058 0.00253 -0.00037 R26 A1 A2 A3 A4 1 0.00211 -0.00701 0.00018 0.00695 -0.01037 A5 A6 A7 A8 A9 1 -0.00441 0.00383 0.00050 0.00821 0.02239 A10 A11 A12 A13 A14 1 -0.01350 -0.00543 0.02140 -0.02517 -0.03965 A15 A16 A17 A18 A19 1 -0.03218 -0.02036 0.01381 0.01847 -0.01451 A20 A21 A22 A23 A24 1 0.02417 -0.02779 -0.03900 -0.00180 -0.06261 A25 A26 A27 A28 A29 1 -0.04016 0.01171 0.01287 0.03104 -0.01462 A30 A31 A32 A33 A34 1 0.00287 0.01954 0.01846 0.03480 0.01489 A35 A36 A37 A38 A39 1 -0.00101 -0.01468 0.00805 0.00118 -0.01042 A40 A41 A42 A43 A44 1 0.01097 0.00629 -0.00960 0.00353 -0.01083 A45 A46 A47 A48 A49 1 -0.00214 0.00561 0.00733 -0.00775 0.00478 A50 A51 D1 D2 D3 1 -0.00762 -0.00386 -0.01926 -0.01546 0.01300 D4 D5 D6 D7 D8 1 -0.06761 -0.01939 0.00881 -0.07179 -0.02358 D9 D10 D11 D12 D13 1 0.01828 0.02238 -0.00997 0.05845 0.02071 D14 D15 D16 D17 D18 1 0.03378 -0.01456 0.05386 0.01612 0.02919 D19 D20 D21 D22 D23 1 -0.00194 0.07972 0.02122 -0.07310 0.00856 D24 D25 D26 D27 D28 1 -0.04994 -0.02460 0.05706 -0.00144 -0.02639 D29 D30 D31 D32 D33 1 0.05527 -0.00323 0.01595 -0.01734 0.02123 D34 D35 D36 D37 D38 1 -0.01206 0.02277 -0.01052 0.00376 -0.00715 D39 D40 D41 D42 D43 1 0.00502 0.00280 -0.00812 0.00405 0.00066 D44 D45 D46 D47 D48 1 -0.01026 0.00191 0.01820 0.02725 -0.01924 D49 D50 D51 D52 D53 1 -0.01019 0.09424 0.10329 -0.00201 0.01584 D54 D55 D56 D57 D58 1 0.01121 0.01819 0.03603 0.03140 -0.09089 D59 D60 D61 D62 D63 1 -0.07304 -0.07767 -0.08680 -0.09791 0.05689 D64 D65 D66 D67 D68 1 0.04578 -0.07966 -0.09077 0.07202 0.05570 D69 D70 D71 D72 D73 1 0.06087 -0.05815 -0.07447 -0.06929 0.07465 D74 D75 D76 D77 D78 1 0.05832 0.06350 -0.00510 0.00513 -0.01327 D79 D80 D81 D82 D83 1 -0.00304 0.00608 0.02391 0.01731 -0.01353 D84 D85 D86 D87 D88 1 0.00429 -0.00231 -0.00629 0.01154 0.00494 RFO step: Lambda0=4.431741006D-04 Lambda=-1.62427651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.03329198 RMS(Int)= 0.00049657 Iteration 2 RMS(Cart)= 0.00046924 RMS(Int)= 0.00028896 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00028896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71562 0.00175 0.00000 0.00155 0.00133 2.71696 R2 2.79124 -0.00059 0.00000 -0.00269 -0.00260 2.78865 R3 2.30972 0.00056 0.00000 0.00020 0.00020 2.30991 R4 2.68795 0.00181 0.00000 0.00458 0.00436 2.69230 R5 2.81089 -0.00058 0.00000 -0.00583 -0.00576 2.80514 R6 2.31024 0.00058 0.00000 0.00020 0.00020 2.31044 R7 2.65850 -0.00093 0.00000 -0.01056 -0.01044 2.64806 R8 2.04951 -0.00147 0.00000 -0.00439 -0.00439 2.04512 R9 4.41811 -0.00664 0.00000 0.00804 0.00803 4.42614 R10 5.12917 -0.00202 0.00000 0.01252 0.01261 5.14178 R11 2.04784 -0.00138 0.00000 -0.00421 -0.00421 2.04363 R12 4.75187 -0.01098 0.00000 -0.06781 -0.06797 4.68390 R13 2.05889 -0.00131 0.00000 -0.00205 -0.00205 2.05684 R14 2.63400 -0.00124 0.00000 -0.00705 -0.00717 2.62683 R15 2.87060 0.00047 0.00000 -0.00182 -0.00189 2.86871 R16 2.05799 -0.00082 0.00000 -0.00231 -0.00237 2.05562 R17 2.64028 -0.00148 0.00000 -0.00860 -0.00842 2.63187 R18 2.87588 0.00033 0.00000 -0.00166 -0.00152 2.87437 R19 2.66808 0.00131 0.00000 0.00567 0.00573 2.67381 R20 2.05379 -0.00041 0.00000 -0.00051 -0.00051 2.05328 R21 2.05314 -0.00039 0.00000 -0.00026 -0.00026 2.05288 R22 2.95213 0.00182 0.00000 0.00122 0.00132 2.95344 R23 2.07274 -0.00130 0.00000 -0.00183 -0.00183 2.07091 R24 2.07924 -0.00106 0.00000 -0.00100 -0.00100 2.07824 R25 2.07190 -0.00131 0.00000 -0.00221 -0.00221 2.06969 R26 2.07764 -0.00112 0.00000 -0.00062 -0.00062 2.07701 A1 1.88027 -0.00137 0.00000 -0.00230 -0.00211 1.87816 A2 2.10187 0.00248 0.00000 0.00504 0.00494 2.10681 A3 2.30056 -0.00113 0.00000 -0.00283 -0.00293 2.29764 A4 1.89098 0.00061 0.00000 -0.00101 -0.00116 1.88982 A5 1.88669 -0.00118 0.00000 -0.00306 -0.00290 1.88378 A6 2.11413 0.00246 0.00000 0.00350 0.00341 2.11754 A7 2.28214 -0.00129 0.00000 -0.00057 -0.00066 2.28148 A8 1.87709 0.00079 0.00000 0.00411 0.00401 1.88110 A9 2.05067 0.00108 0.00000 0.01473 0.01277 2.06343 A10 1.80109 -0.00353 0.00000 -0.03347 -0.03346 1.76763 A11 1.63904 -0.00336 0.00000 -0.03096 -0.03091 1.60813 A12 2.10357 0.00169 0.00000 0.03150 0.03105 2.13461 A13 1.82821 0.00224 0.00000 0.01232 0.01232 1.84053 A14 2.23666 0.00208 0.00000 0.01060 0.01057 2.24723 A15 1.75751 -0.00357 0.00000 -0.04728 -0.04712 1.71039 A16 1.50739 -0.00363 0.00000 -0.04784 -0.04746 1.45993 A17 1.88961 0.00114 0.00000 0.00207 0.00190 1.89152 A18 2.05210 0.00090 0.00000 0.01621 0.01455 2.06665 A19 1.77889 -0.00295 0.00000 -0.02796 -0.02800 1.75089 A20 2.12092 0.00179 0.00000 0.02863 0.02795 2.14887 A21 1.86645 -0.00006 0.00000 0.00048 0.00034 1.86680 A22 1.69924 -0.00266 0.00000 -0.04066 -0.04011 1.65913 A23 1.82515 -0.00162 0.00000 -0.02639 -0.02635 1.79879 A24 1.66889 -0.00204 0.00000 -0.02062 -0.02053 1.64836 A25 1.69154 -0.00190 0.00000 -0.00383 -0.00364 1.68790 A26 2.07357 0.00079 0.00000 0.00816 0.00749 2.08106 A27 2.01357 0.00054 0.00000 0.00562 0.00528 2.01885 A28 2.06972 0.00162 0.00000 0.01329 0.01274 2.08246 A29 1.75125 -0.00362 0.00000 -0.04076 -0.04049 1.71077 A30 1.75863 -0.00327 0.00000 -0.01941 -0.01930 1.73933 A31 2.06144 0.00046 0.00000 0.01270 0.01227 2.07371 A32 2.01032 0.00007 0.00000 0.00610 0.00562 2.01594 A33 2.06480 0.00195 0.00000 0.01346 0.01246 2.07726 A34 2.06923 0.00081 0.00000 0.00484 0.00465 2.07388 A35 2.10166 0.00012 0.00000 -0.00034 -0.00036 2.10130 A36 2.10685 -0.00102 0.00000 -0.00671 -0.00673 2.10012 A37 2.06299 0.00065 0.00000 0.00601 0.00612 2.06911 A38 2.10428 0.00011 0.00000 -0.00127 -0.00148 2.10280 A39 2.10846 -0.00088 0.00000 -0.00768 -0.00787 2.10060 A40 1.96848 0.00030 0.00000 0.00420 0.00403 1.97251 A41 1.92626 0.00025 0.00000 0.00183 0.00192 1.92818 A42 1.85920 -0.00045 0.00000 -0.00188 -0.00188 1.85732 A43 1.94625 0.00044 0.00000 0.00052 0.00058 1.94683 A44 1.90304 -0.00022 0.00000 -0.00030 -0.00027 1.90277 A45 1.85481 -0.00041 0.00000 -0.00511 -0.00513 1.84969 A46 1.96754 0.00018 0.00000 0.00468 0.00474 1.97228 A47 1.93128 0.00050 0.00000 0.00234 0.00225 1.93354 A48 1.85673 -0.00058 0.00000 -0.00164 -0.00161 1.85512 A49 1.94287 0.00036 0.00000 -0.00060 -0.00057 1.94230 A50 1.90460 -0.00011 0.00000 -0.00002 -0.00011 1.90449 A51 1.85511 -0.00044 0.00000 -0.00547 -0.00546 1.84964 D1 0.00841 0.00033 0.00000 0.01107 0.01102 0.01943 D2 3.12054 -0.00034 0.00000 0.00813 0.00803 3.12857 D3 0.00173 0.00002 0.00000 -0.00539 -0.00538 -0.00364 D4 -2.48558 -0.00553 0.00000 -0.07554 -0.07572 -2.56130 D5 1.96589 -0.00094 0.00000 -0.01654 -0.01660 1.94929 D6 -3.10578 0.00070 0.00000 -0.00217 -0.00211 -3.10789 D7 0.69010 -0.00484 0.00000 -0.07233 -0.07246 0.61764 D8 -1.14162 -0.00026 0.00000 -0.01332 -0.01334 -1.15496 D9 -0.01492 -0.00053 0.00000 -0.01239 -0.01233 -0.02725 D10 -3.13626 -0.00008 0.00000 -0.00618 -0.00611 3.14082 D11 0.01603 0.00054 0.00000 0.00907 0.00904 0.02507 D12 2.45807 0.00535 0.00000 0.08011 0.08039 2.53846 D13 -1.91062 -0.00074 0.00000 0.00808 0.00809 -1.90254 D14 -2.29035 -0.00044 0.00000 0.01081 0.01062 -2.27973 D15 3.13474 0.00010 0.00000 0.00211 0.00208 3.13682 D16 -0.70640 0.00491 0.00000 0.07315 0.07343 -0.63298 D17 1.20808 -0.00118 0.00000 0.00112 0.00113 1.20921 D18 0.82836 -0.00088 0.00000 0.00386 0.00366 0.83202 D19 -0.01070 -0.00035 0.00000 -0.00221 -0.00221 -0.01291 D20 2.44571 0.00504 0.00000 0.06512 0.06548 2.51119 D21 -1.91564 0.00254 0.00000 0.02854 0.02867 -1.88697 D22 -2.42741 -0.00503 0.00000 -0.06733 -0.06771 -2.49512 D23 0.02900 0.00037 0.00000 0.00000 -0.00002 0.02898 D24 1.95083 -0.00213 0.00000 -0.03658 -0.03682 1.91401 D25 1.89726 -0.00304 0.00000 -0.03280 -0.03288 1.86439 D26 -1.92951 0.00236 0.00000 0.03453 0.03481 -1.89469 D27 -0.00768 -0.00015 0.00000 -0.00205 -0.00199 -0.00967 D28 1.90635 -0.00307 0.00000 -0.03554 -0.03570 1.87065 D29 -1.92043 0.00233 0.00000 0.03179 0.03199 -1.88844 D30 0.00140 -0.00018 0.00000 -0.00479 -0.00482 -0.00341 D31 2.98079 0.00016 0.00000 -0.00162 -0.00167 2.97911 D32 0.85693 0.00037 0.00000 0.00411 0.00349 0.86042 D33 1.01806 -0.00017 0.00000 0.00219 0.00244 1.02050 D34 -1.10579 0.00005 0.00000 0.00791 0.00761 -1.09819 D35 -1.17670 -0.00137 0.00000 -0.01643 -0.01555 -1.19225 D36 2.98264 -0.00115 0.00000 -0.01071 -0.01038 2.97225 D37 1.18891 0.00024 0.00000 0.00907 0.00907 1.19798 D38 -2.96975 -0.00011 0.00000 0.00294 0.00328 -2.96646 D39 -0.87967 0.00080 0.00000 0.01181 0.01180 -0.86787 D40 -3.11284 0.00023 0.00000 -0.00032 -0.00037 -3.11320 D41 -0.98831 -0.00012 0.00000 -0.00645 -0.00616 -0.99446 D42 1.10177 0.00079 0.00000 0.00242 0.00236 1.10413 D43 -0.91051 0.00095 0.00000 0.01255 0.01222 -0.89829 D44 1.21402 0.00059 0.00000 0.00643 0.00644 1.22045 D45 -2.97909 0.00151 0.00000 0.01530 0.01495 -2.96414 D46 1.12088 0.00146 0.00000 0.02522 0.02518 1.14606 D47 -1.90948 0.00249 0.00000 0.04814 0.04812 -1.86136 D48 3.04142 -0.00149 0.00000 -0.01627 -0.01640 3.02501 D49 0.01106 -0.00046 0.00000 0.00665 0.00653 0.01759 D50 -0.64256 0.00449 0.00000 0.03874 0.03883 -0.60373 D51 2.61026 0.00552 0.00000 0.06167 0.06177 2.67203 D52 -1.13249 -0.00121 0.00000 -0.01253 -0.01256 -1.14505 D53 1.05728 -0.00021 0.00000 -0.00725 -0.00722 1.05006 D54 3.06363 -0.00082 0.00000 -0.01338 -0.01333 3.05030 D55 -3.04812 0.00153 0.00000 0.01813 0.01808 -3.03004 D56 -0.85836 0.00253 0.00000 0.02342 0.02342 -0.83493 D57 1.14800 0.00192 0.00000 0.01729 0.01731 1.16531 D58 0.61773 -0.00431 0.00000 -0.03571 -0.03581 0.58192 D59 2.80750 -0.00331 0.00000 -0.03042 -0.03047 2.77703 D60 -1.46933 -0.00391 0.00000 -0.03655 -0.03658 -1.50591 D61 -1.22178 0.00100 0.00000 0.00534 0.00533 -1.21646 D62 1.78996 -0.00008 0.00000 -0.02071 -0.02078 1.76918 D63 -3.05486 0.00000 0.00000 0.02139 0.02157 -3.03329 D64 -0.04312 -0.00108 0.00000 -0.00466 -0.00453 -0.04765 D65 0.66825 -0.00447 0.00000 -0.03844 -0.03858 0.62967 D66 -2.60319 -0.00554 0.00000 -0.06449 -0.06469 -2.66788 D67 1.26240 -0.00122 0.00000 -0.01831 -0.01821 1.24419 D68 -0.92611 -0.00222 0.00000 -0.02290 -0.02286 -0.94897 D69 -2.93396 -0.00162 0.00000 -0.01670 -0.01665 -2.95061 D70 3.08310 0.00001 0.00000 -0.02259 -0.02256 3.06055 D71 0.89459 -0.00099 0.00000 -0.02718 -0.02721 0.86738 D72 -1.11325 -0.00040 0.00000 -0.02098 -0.02100 -1.13425 D73 -0.62345 0.00444 0.00000 0.03759 0.03774 -0.58571 D74 -2.81196 0.00345 0.00000 0.03300 0.03308 -2.77888 D75 1.46338 0.00404 0.00000 0.03920 0.03929 1.50267 D76 -0.01843 0.00002 0.00000 -0.00078 -0.00085 -0.01929 D77 -3.02985 0.00102 0.00000 0.02484 0.02472 -3.00513 D78 3.01158 -0.00094 0.00000 -0.02335 -0.02335 2.98823 D79 0.00016 0.00006 0.00000 0.00227 0.00222 0.00238 D80 -0.00137 -0.00020 0.00000 -0.00144 -0.00134 -0.00271 D81 2.18084 0.00088 0.00000 0.00480 0.00489 2.18573 D82 -2.06028 0.00048 0.00000 -0.00226 -0.00218 -2.06246 D83 -2.18028 -0.00110 0.00000 -0.00753 -0.00749 -2.18778 D84 0.00193 -0.00002 0.00000 -0.00129 -0.00126 0.00067 D85 2.04400 -0.00042 0.00000 -0.00835 -0.00834 2.03566 D86 2.06017 -0.00072 0.00000 -0.00140 -0.00139 2.05878 D87 -2.04081 0.00036 0.00000 0.00484 0.00485 -2.03596 D88 0.00126 -0.00003 0.00000 -0.00222 -0.00223 -0.00097 Item Value Threshold Converged? Maximum Force 0.010983 0.000450 NO RMS Force 0.002199 0.000300 NO Maximum Displacement 0.119292 0.001800 NO RMS Displacement 0.033406 0.001200 NO Predicted change in Energy=-6.369085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487223 -1.085834 -0.268821 2 8 0 -2.112826 0.090959 0.270539 3 6 0 -1.428809 1.233081 -0.236872 4 6 0 -0.314548 0.755348 -1.093422 5 6 0 -0.362760 -0.644925 -1.116665 6 1 0 -0.052955 1.339610 -1.966021 7 1 0 -0.118574 -1.230130 -1.992692 8 8 0 -1.889399 -2.200236 0.032031 9 8 0 -1.768340 2.366396 0.071582 10 6 0 1.553400 -1.456776 0.229722 11 6 0 1.542602 1.294060 0.228216 12 1 0 1.477049 2.377496 0.156453 13 1 0 1.472855 -2.538891 0.144752 14 6 0 2.507913 -0.785620 -0.525739 15 6 0 2.512051 0.629276 -0.518719 16 6 0 1.103089 -0.865728 1.553494 17 6 0 1.094384 0.697143 1.553501 18 1 0 0.114069 1.089281 1.844613 19 1 0 1.802867 1.061093 2.310885 20 1 0 0.128194 -1.273605 1.843606 21 1 0 1.817152 -1.220176 2.311085 22 1 0 3.155174 -1.332801 -1.205618 23 1 0 3.160599 1.179735 -1.194376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437752 0.000000 3 C 2.319871 1.424706 0.000000 4 C 2.333471 2.352786 1.484414 0.000000 5 C 1.475689 2.351295 2.331824 1.401295 0.000000 6 H 3.289437 3.287004 2.212302 1.082230 2.180771 7 H 2.205845 3.293103 3.296517 2.188427 1.081441 8 O 1.222354 2.314385 3.474495 3.533026 2.463559 9 O 3.480344 2.309949 1.222631 2.462970 3.529255 10 C 3.103471 3.979744 4.043094 3.183305 2.478615 11 C 3.884686 3.848558 3.008208 2.342210 3.032948 12 H 4.578475 4.257754 3.147762 2.720915 3.760420 13 H 3.323323 4.448487 4.774208 3.947137 2.923655 14 C 4.014629 4.770081 4.433552 3.265446 2.934238 15 C 4.358698 4.722520 3.996799 2.887186 3.200885 16 C 3.174744 3.592121 3.744452 3.412294 3.054049 17 C 3.628300 3.507085 3.139931 2.999113 3.324786 18 H 3.429557 2.904034 2.594943 2.987854 3.464679 19 H 4.699881 4.520711 4.118784 4.020726 4.398698 20 H 2.665929 3.059207 3.610558 3.597055 3.065857 21 H 4.194384 4.618184 4.800710 4.476328 4.102731 22 H 4.742408 5.653137 5.341828 4.051164 3.585659 23 H 5.252781 5.580360 4.688532 3.502420 3.968561 6 7 8 9 10 6 H 0.000000 7 H 2.570716 0.000000 8 O 4.460409 2.859446 0.000000 9 O 2.854586 4.462953 4.568407 0.000000 10 C 3.901466 2.790339 3.527702 5.067110 0.000000 11 C 2.713403 3.750130 4.901758 3.483788 2.750857 12 H 2.814786 4.492194 5.683669 3.246518 3.835732 13 H 4.671855 2.968866 3.381146 5.879841 1.088430 14 C 3.626164 3.041048 4.652805 5.345871 1.390059 15 C 3.029606 3.542623 5.261390 4.657015 2.414702 16 C 4.311258 3.768380 3.612582 4.570316 1.518055 17 C 3.757151 4.214396 4.428616 3.630107 2.569524 18 H 3.822498 4.489844 4.256789 2.884116 3.340950 19 H 4.670501 5.240460 5.427916 4.412688 3.276147 20 H 4.623307 3.844472 2.865507 4.470629 2.160876 21 H 5.323856 4.719071 4.460171 5.543882 2.111307 22 H 4.244065 3.368599 5.266113 6.289379 2.154356 23 H 3.308765 4.147015 6.199255 5.225443 3.400343 11 12 13 14 15 11 C 0.000000 12 H 1.087787 0.000000 13 H 3.834494 4.916403 0.000000 14 C 2.413575 3.396082 2.143562 0.000000 15 C 1.392724 2.140878 3.399618 1.414920 0.000000 16 C 2.571812 3.551066 2.218278 2.510609 2.917924 17 C 1.521049 2.218504 3.549610 2.918885 2.511669 18 H 2.166882 2.523311 4.230775 3.855426 3.398126 19 H 2.111758 2.545713 4.214372 3.457438 2.948910 20 H 3.347079 4.242221 2.509017 3.393374 3.858019 21 H 3.276447 4.207298 2.559404 2.951874 3.451254 22 H 3.399510 4.293908 2.471507 1.086549 2.176048 23 H 2.157488 2.468544 4.297664 2.176165 1.086338 16 17 18 19 20 16 C 0.000000 17 C 1.562895 0.000000 18 H 2.210196 1.095233 0.000000 19 H 2.185399 1.099109 1.752211 0.000000 20 H 1.095878 2.213941 2.362929 2.910962 0.000000 21 H 1.099756 2.184592 2.907177 2.281314 1.753274 22 H 3.470146 3.997533 4.941529 4.463772 4.296962 23 H 3.996005 3.471738 4.304065 3.760900 4.944056 21 22 23 21 H 0.000000 22 H 3.764331 0.000000 23 H 4.455635 2.512567 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.480791 1.218254 -0.212583 2 8 0 2.166064 0.103387 0.382901 3 6 0 1.622055 -1.096692 -0.158997 4 6 0 0.534738 -0.722515 -1.097728 5 6 0 0.462575 0.676473 -1.133109 6 1 0 0.388135 -1.331709 -1.980119 7 1 0 0.231846 1.233753 -2.030727 8 8 0 1.761966 2.365040 0.103600 9 8 0 2.035845 -2.194417 0.185394 10 6 0 -1.608448 1.324132 0.064778 11 6 0 -1.358465 -1.415179 0.094725 12 1 0 -1.193999 -2.489062 0.039883 13 1 0 -1.616400 2.408714 -0.026327 14 6 0 -2.444399 0.568318 -0.748976 15 6 0 -2.326009 -0.841461 -0.726486 16 6 0 -1.204483 0.781271 1.423677 17 6 0 -1.059965 -0.774823 1.441733 18 1 0 -0.072663 -1.078234 1.806028 19 1 0 -1.786572 -1.195650 2.150948 20 1 0 -0.292044 1.274318 1.777667 21 1 0 -1.999103 1.075590 2.124689 22 1 0 -3.086388 1.053410 -1.479130 23 1 0 -2.874155 -1.449876 -1.440277 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1724574 0.8039179 0.6231600 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 799.0310163042 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.485243888 A.U. after 14 cycles Convg = 0.5122D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003056063 -0.001424984 0.004675769 2 8 0.002590647 -0.000355469 0.003025280 3 6 0.003152387 0.002381402 0.003725753 4 6 -0.004322648 -0.007600325 -0.005419346 5 6 -0.008516228 0.002237584 -0.007636094 6 1 0.007376883 0.003796611 0.005720801 7 1 0.007234229 -0.003710066 0.005379545 8 8 -0.000780303 -0.000690155 -0.002134581 9 8 -0.000484116 0.000776132 -0.001710810 10 6 0.007306155 -0.002047966 0.002754816 11 6 0.006377072 0.006391937 0.002372489 12 1 -0.001945342 -0.000296157 -0.000818274 13 1 -0.003086239 0.001119176 -0.002187237 14 6 -0.001684009 0.001610849 0.001092263 15 6 -0.001593299 -0.001821906 0.000889081 16 6 -0.005242042 0.001089633 -0.002295456 17 6 -0.004737299 -0.001624678 -0.002530019 18 1 0.000919148 -0.000105808 0.000476659 19 1 -0.000820968 0.000349892 -0.000282046 20 1 0.000864291 0.000449878 0.000312619 21 1 -0.000886800 -0.000632318 -0.000236745 22 1 -0.002515795 0.000836058 -0.002719561 23 1 -0.002261786 -0.000729319 -0.002454906 ------------------------------------------------------------------- Cartesian Forces: Max 0.008516228 RMS 0.003421659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006367851 RMS 0.001467906 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 7 8 9 Eigenvalues --- -0.03992 -0.00908 -0.00026 0.00240 0.00616 Eigenvalues --- 0.00826 0.01309 0.01337 0.01620 0.01879 Eigenvalues --- 0.01903 0.02140 0.02434 0.02559 0.02895 Eigenvalues --- 0.02994 0.03031 0.03418 0.03734 0.04016 Eigenvalues --- 0.04098 0.04237 0.04346 0.04935 0.05279 Eigenvalues --- 0.06290 0.06482 0.07186 0.07260 0.08090 Eigenvalues --- 0.08370 0.10404 0.10592 0.10932 0.11522 Eigenvalues --- 0.13559 0.14196 0.15363 0.17812 0.21231 Eigenvalues --- 0.22129 0.22212 0.22969 0.23283 0.24180 Eigenvalues --- 0.25551 0.28273 0.28671 0.28788 0.29235 Eigenvalues --- 0.29336 0.29398 0.29505 0.29840 0.30086 Eigenvalues --- 0.30424 0.33234 0.34801 0.34892 0.37113 Eigenvalues --- 0.53410 0.83959 0.849201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00814 -0.01013 0.00246 0.00012 -0.00365 R6 R7 R8 R9 R10 1 0.00298 -0.06461 0.00118 0.47904 0.22462 R11 R12 R13 R14 R15 1 0.00043 0.69917 0.00242 -0.05928 -0.00598 R16 R17 R18 R19 R20 1 -0.01328 -0.06060 -0.00934 0.05052 0.00025 R21 R22 R23 R24 R25 1 0.00064 0.00872 -0.00080 0.00256 -0.00046 R26 A1 A2 A3 A4 1 0.00220 -0.00646 0.00046 0.00612 -0.01073 A5 A6 A7 A8 A9 1 -0.00445 0.00362 0.00069 0.00880 0.02102 A10 A11 A12 A13 A14 1 -0.01844 -0.01111 0.02539 -0.02367 -0.03777 A15 A16 A17 A18 A19 1 -0.04018 -0.02837 0.01324 0.01727 -0.01761 A20 A21 A22 A23 A24 1 0.02675 -0.02901 -0.04455 -0.00829 -0.06393 A25 A26 A27 A28 A29 1 -0.03729 0.01057 0.01212 0.02968 -0.02049 A30 A31 A32 A33 A34 1 0.00265 0.01809 0.01616 0.03411 0.01473 A35 A36 A37 A38 A39 1 -0.00110 -0.01519 0.00786 0.00105 -0.01103 A40 A41 A42 A43 A44 1 0.01070 0.00663 -0.00917 0.00371 -0.01068 A45 A46 A47 A48 A49 1 -0.00315 0.00535 0.00764 -0.00724 0.00505 A50 A51 D1 D2 D3 1 -0.00747 -0.00498 -0.01610 -0.01254 0.01102 D4 D5 D6 D7 D8 1 -0.08185 -0.02425 0.00711 -0.08575 -0.02815 D9 D10 D11 D12 D13 1 0.01516 0.02018 -0.00796 0.07448 0.02287 D14 D15 D16 D17 D18 1 0.03592 -0.01357 0.06887 0.01726 0.03031 D19 D20 D21 D22 D23 1 -0.00194 0.09210 0.02533 -0.08621 0.00782 D24 D25 D26 D27 D28 1 -0.05895 -0.02920 0.06484 -0.00193 -0.03186 D29 D30 D31 D32 D33 1 0.06218 -0.00459 0.01548 -0.01518 0.02069 D34 D35 D36 D37 D38 1 -0.00998 0.01975 -0.01091 0.00503 -0.00619 D39 D40 D41 D42 D43 1 0.00655 0.00285 -0.00837 0.00437 0.00244 D44 D45 D46 D47 D48 1 -0.00878 0.00396 0.02330 0.03767 -0.02284 D49 D50 D51 D52 D53 1 -0.00847 0.09862 0.11299 -0.00479 0.01359 D54 D55 D56 D57 D58 1 0.00817 0.02158 0.03996 0.03454 -0.09504 D59 D60 D61 D62 D63 1 -0.07666 -0.08208 -0.08559 -0.10196 0.06157 D64 D65 D66 D67 D68 1 0.04521 -0.08475 -0.10112 0.06776 0.05084 D69 D70 D71 D72 D73 1 0.05692 -0.06250 -0.07943 -0.07334 0.07945 D74 D75 D76 D77 D78 1 0.06253 0.06861 -0.00470 0.01053 -0.01795 D79 D80 D81 D82 D83 1 -0.00272 0.00573 0.02414 0.01644 -0.01448 D84 D85 D86 D87 D88 1 0.00392 -0.00377 -0.00623 0.01218 0.00448 RFO step: Lambda0=1.358530343D-06 Lambda=-9.23742023D-03. 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)= 0.03113231 RMS(Int)= 0.00046169 Iteration 2 RMS(Cart)= 0.00047104 RMS(Int)= 0.00021881 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71696 0.00096 0.00000 0.00529 0.00532 2.72227 R2 2.78865 -0.00026 0.00000 -0.00525 -0.00515 2.78349 R3 2.30991 0.00036 0.00000 0.00014 0.00014 2.31005 R4 2.69230 0.00128 0.00000 -0.00241 -0.00249 2.68981 R5 2.80514 -0.00033 0.00000 -0.00011 -0.00019 2.80494 R6 2.31044 0.00042 0.00000 0.00000 0.00000 2.31044 R7 2.64806 -0.00058 0.00000 0.00049 0.00073 2.64879 R8 2.04512 -0.00078 0.00000 -0.00231 -0.00231 2.04281 R9 4.42614 -0.00337 0.00000 -0.13132 -0.13132 4.29482 R10 5.14178 -0.00101 0.00000 -0.09786 -0.09771 5.04408 R11 2.04363 -0.00072 0.00000 -0.00293 -0.00293 2.04069 R12 4.68390 -0.00637 0.00000 0.03359 0.03361 4.71751 R13 2.05684 -0.00071 0.00000 -0.00134 -0.00134 2.05549 R14 2.62683 -0.00083 0.00000 -0.00483 -0.00485 2.62198 R15 2.86871 0.00036 0.00000 -0.00226 -0.00223 2.86648 R16 2.05562 -0.00035 0.00000 0.00358 0.00338 2.05900 R17 2.63187 -0.00083 0.00000 0.00549 0.00537 2.63724 R18 2.87437 0.00014 0.00000 0.00234 0.00227 2.87663 R19 2.67381 -0.00022 0.00000 -0.00107 -0.00122 2.67260 R20 2.05328 -0.00022 0.00000 -0.00014 -0.00014 2.05314 R21 2.05288 -0.00019 0.00000 -0.00017 -0.00017 2.05272 R22 2.95344 0.00081 0.00000 -0.00075 -0.00081 2.95264 R23 2.07091 -0.00085 0.00000 -0.00133 -0.00133 2.06958 R24 2.07824 -0.00054 0.00000 0.00048 0.00048 2.07872 R25 2.06969 -0.00073 0.00000 -0.00057 -0.00057 2.06912 R26 2.07701 -0.00061 0.00000 -0.00094 -0.00094 2.07607 A1 1.87816 -0.00079 0.00000 0.00066 0.00079 1.87895 A2 2.10681 0.00141 0.00000 -0.00054 -0.00061 2.10620 A3 2.29764 -0.00064 0.00000 -0.00010 -0.00017 2.29747 A4 1.88982 0.00036 0.00000 0.00029 0.00024 1.89005 A5 1.88378 -0.00077 0.00000 -0.00293 -0.00307 1.88071 A6 2.11754 0.00138 0.00000 0.00481 0.00488 2.12242 A7 2.28148 -0.00062 0.00000 -0.00192 -0.00185 2.27963 A8 1.88110 0.00052 0.00000 0.00351 0.00375 1.88485 A9 2.06343 0.00060 0.00000 0.00339 0.00202 2.06546 A10 1.76763 -0.00236 0.00000 -0.03502 -0.03512 1.73250 A11 1.60813 -0.00224 0.00000 -0.04104 -0.04086 1.56728 A12 2.13461 0.00128 0.00000 0.02082 0.02095 2.15556 A13 1.84053 0.00142 0.00000 0.03924 0.03927 1.87980 A14 2.24723 0.00135 0.00000 0.04750 0.04759 2.29482 A15 1.71039 -0.00269 0.00000 -0.04569 -0.04603 1.66436 A16 1.45993 -0.00272 0.00000 -0.05045 -0.05054 1.40939 A17 1.89152 0.00066 0.00000 -0.00202 -0.00241 1.88911 A18 2.06665 0.00051 0.00000 0.01571 0.01536 2.08202 A19 1.75089 -0.00181 0.00000 0.00161 0.00142 1.75231 A20 2.14887 0.00131 0.00000 0.01805 0.01730 2.16616 A21 1.86680 -0.00028 0.00000 -0.03231 -0.03214 1.83465 A22 1.65913 -0.00197 0.00000 -0.01883 -0.01857 1.64056 A23 1.79879 -0.00145 0.00000 -0.01151 -0.01133 1.78746 A24 1.64836 -0.00135 0.00000 -0.02513 -0.02506 1.62331 A25 1.68790 -0.00089 0.00000 -0.01056 -0.01057 1.67732 A26 2.08106 0.00056 0.00000 0.00616 0.00553 2.08659 A27 2.01885 0.00031 0.00000 0.00533 0.00494 2.02378 A28 2.08246 0.00088 0.00000 0.01103 0.01076 2.09322 A29 1.71077 -0.00250 0.00000 -0.01385 -0.01388 1.69689 A30 1.73933 -0.00177 0.00000 0.00801 0.00802 1.74735 A31 2.07371 0.00037 0.00000 0.00103 0.00097 2.07468 A32 2.01594 0.00003 0.00000 -0.00668 -0.00665 2.00929 A33 2.07726 0.00113 0.00000 0.00285 0.00286 2.08012 A34 2.07388 0.00059 0.00000 0.00217 0.00217 2.07605 A35 2.10130 0.00003 0.00000 -0.00145 -0.00152 2.09978 A36 2.10012 -0.00073 0.00000 -0.00285 -0.00293 2.09719 A37 2.06911 0.00047 0.00000 0.00175 0.00165 2.07076 A38 2.10280 0.00002 0.00000 -0.00063 -0.00062 2.10218 A39 2.10060 -0.00062 0.00000 -0.00305 -0.00306 2.09754 A40 1.97251 0.00014 0.00000 0.00212 0.00210 1.97461 A41 1.92818 0.00019 0.00000 0.00233 0.00230 1.93048 A42 1.85732 -0.00020 0.00000 -0.00133 -0.00129 1.85603 A43 1.94683 0.00024 0.00000 -0.00040 -0.00043 1.94640 A44 1.90277 -0.00011 0.00000 0.00044 0.00048 1.90324 A45 1.84969 -0.00032 0.00000 -0.00362 -0.00363 1.84606 A46 1.97228 0.00002 0.00000 0.00135 0.00122 1.97350 A47 1.93354 0.00031 0.00000 0.00099 0.00106 1.93460 A48 1.85512 -0.00025 0.00000 0.00053 0.00054 1.85565 A49 1.94230 0.00027 0.00000 0.00139 0.00139 1.94369 A50 1.90449 -0.00006 0.00000 -0.00052 -0.00044 1.90405 A51 1.84964 -0.00035 0.00000 -0.00420 -0.00422 1.84542 D1 0.01943 0.00031 0.00000 0.01872 0.01879 0.03822 D2 3.12857 -0.00012 0.00000 0.01927 0.01935 -3.13527 D3 -0.00364 -0.00006 0.00000 -0.01192 -0.01193 -0.01557 D4 -2.56130 -0.00416 0.00000 -0.06409 -0.06404 -2.62534 D5 1.94929 -0.00093 0.00000 -0.04757 -0.04751 1.90178 D6 -3.10789 0.00038 0.00000 -0.01254 -0.01257 -3.12046 D7 0.61764 -0.00371 0.00000 -0.06471 -0.06467 0.55297 D8 -1.15496 -0.00048 0.00000 -0.04819 -0.04814 -1.20310 D9 -0.02725 -0.00043 0.00000 -0.01826 -0.01826 -0.04551 D10 3.14082 -0.00015 0.00000 -0.01660 -0.01662 3.12420 D11 0.02507 0.00039 0.00000 0.01090 0.01093 0.03600 D12 2.53846 0.00407 0.00000 0.05570 0.05580 2.59426 D13 -1.90254 -0.00036 0.00000 -0.01890 -0.01878 -1.92131 D14 -2.27973 -0.00022 0.00000 -0.02361 -0.02395 -2.30368 D15 3.13682 0.00012 0.00000 0.00917 0.00922 -3.13715 D16 -0.63298 0.00380 0.00000 0.05398 0.05409 -0.57889 D17 1.20921 -0.00063 0.00000 -0.02063 -0.02048 1.18873 D18 0.83202 -0.00050 0.00000 -0.02534 -0.02566 0.80636 D19 -0.01291 -0.00021 0.00000 0.00069 0.00069 -0.01222 D20 2.51119 0.00378 0.00000 0.05443 0.05464 2.56583 D21 -1.88697 0.00168 0.00000 0.01405 0.01401 -1.87296 D22 -2.49512 -0.00376 0.00000 -0.03833 -0.03826 -2.53338 D23 0.02898 0.00023 0.00000 0.01541 0.01568 0.04466 D24 1.91401 -0.00187 0.00000 -0.02497 -0.02495 1.88906 D25 1.86439 -0.00205 0.00000 -0.02055 -0.02057 1.84382 D26 -1.89469 0.00194 0.00000 0.03318 0.03337 -1.86132 D27 -0.00967 -0.00016 0.00000 -0.00719 -0.00725 -0.01692 D28 1.87065 -0.00209 0.00000 -0.02569 -0.02592 1.84472 D29 -1.88844 0.00190 0.00000 0.02805 0.02802 -1.86041 D30 -0.00341 -0.00020 0.00000 -0.01232 -0.01260 -0.01601 D31 2.97911 0.00014 0.00000 0.01367 0.01292 2.99203 D32 0.86042 0.00015 0.00000 0.01248 0.01177 0.87219 D33 1.02050 0.00001 0.00000 0.01028 0.01025 1.03075 D34 -1.09819 0.00001 0.00000 0.00909 0.00910 -1.08909 D35 -1.19225 -0.00074 0.00000 -0.00716 -0.00633 -1.19857 D36 2.97225 -0.00073 0.00000 -0.00835 -0.00747 2.96478 D37 1.19798 0.00026 0.00000 0.01595 0.01582 1.21380 D38 -2.96646 0.00008 0.00000 0.01173 0.01157 -2.95489 D39 -0.86787 0.00060 0.00000 0.01674 0.01679 -0.85107 D40 -3.11320 0.00016 0.00000 0.00382 0.00353 -3.10968 D41 -0.99446 -0.00002 0.00000 -0.00040 -0.00072 -0.99519 D42 1.10413 0.00050 0.00000 0.00461 0.00450 1.10863 D43 -0.89829 0.00063 0.00000 0.00425 0.00442 -0.89386 D44 1.22045 0.00045 0.00000 0.00003 0.00017 1.22063 D45 -2.96414 0.00096 0.00000 0.00504 0.00540 -2.95874 D46 1.14606 0.00116 0.00000 0.00100 0.00075 1.14681 D47 -1.86136 0.00216 0.00000 0.01927 0.01911 -1.84225 D48 3.02501 -0.00122 0.00000 -0.02631 -0.02647 2.99855 D49 0.01759 -0.00022 0.00000 -0.00804 -0.00810 0.00949 D50 -0.60373 0.00282 0.00000 0.02597 0.02602 -0.57772 D51 2.67203 0.00382 0.00000 0.04423 0.04438 2.71642 D52 -1.14505 -0.00084 0.00000 0.00729 0.00743 -1.13762 D53 1.05006 -0.00027 0.00000 0.01022 0.01031 1.06037 D54 3.05030 -0.00065 0.00000 0.00638 0.00647 3.05677 D55 -3.03004 0.00121 0.00000 0.02471 0.02479 -3.00525 D56 -0.83493 0.00178 0.00000 0.02764 0.02767 -0.80727 D57 1.16531 0.00140 0.00000 0.02380 0.02383 1.18914 D58 0.58192 -0.00275 0.00000 -0.02591 -0.02596 0.55596 D59 2.77703 -0.00218 0.00000 -0.02298 -0.02308 2.75395 D60 -1.50591 -0.00257 0.00000 -0.02682 -0.02692 -1.53283 D61 -1.21646 0.00044 0.00000 -0.01415 -0.01404 -1.23050 D62 1.76918 -0.00052 0.00000 -0.02841 -0.02836 1.74082 D63 -3.03329 0.00032 0.00000 -0.02011 -0.02004 -3.05333 D64 -0.04765 -0.00064 0.00000 -0.03437 -0.03436 -0.08201 D65 0.62967 -0.00285 0.00000 -0.01235 -0.01226 0.61741 D66 -2.66788 -0.00381 0.00000 -0.02660 -0.02659 -2.69446 D67 1.24419 -0.00083 0.00000 -0.00035 -0.00042 1.24377 D68 -0.94897 -0.00146 0.00000 -0.00403 -0.00407 -0.95304 D69 -2.95061 -0.00105 0.00000 0.00014 0.00009 -2.95052 D70 3.06055 -0.00028 0.00000 0.01563 0.01560 3.07614 D71 0.86738 -0.00090 0.00000 0.01195 0.01195 0.87933 D72 -1.13425 -0.00050 0.00000 0.01612 0.01611 -1.11815 D73 -0.58571 0.00287 0.00000 0.01024 0.01018 -0.57553 D74 -2.77888 0.00225 0.00000 0.00656 0.00654 -2.77234 D75 1.50267 0.00265 0.00000 0.01073 0.01069 1.51337 D76 -0.01929 0.00006 0.00000 -0.00720 -0.00716 -0.02645 D77 -3.00513 0.00096 0.00000 0.00682 0.00690 -2.99823 D78 2.98823 -0.00088 0.00000 -0.02534 -0.02539 2.96284 D79 0.00238 0.00002 0.00000 -0.01133 -0.01133 -0.00895 D80 -0.00271 -0.00012 0.00000 0.00960 0.00952 0.00681 D81 2.18573 0.00053 0.00000 0.01308 0.01301 2.19874 D82 -2.06246 0.00022 0.00000 0.00844 0.00839 -2.05407 D83 -2.18778 -0.00068 0.00000 0.00514 0.00513 -2.18265 D84 0.00067 -0.00003 0.00000 0.00863 0.00862 0.00928 D85 2.03566 -0.00034 0.00000 0.00399 0.00400 2.03966 D86 2.05878 -0.00036 0.00000 0.00954 0.00952 2.06830 D87 -2.03596 0.00029 0.00000 0.01302 0.01301 -2.02295 D88 -0.00097 -0.00002 0.00000 0.00839 0.00839 0.00742 Item Value Threshold Converged? Maximum Force 0.006368 0.000450 NO RMS Force 0.001468 0.000300 NO Maximum Displacement 0.160120 0.001800 NO RMS Displacement 0.031139 0.001200 NO Predicted change in Energy=-3.378208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.482474 -1.083354 -0.273773 2 8 0 -2.066825 0.101872 0.299811 3 6 0 -1.371933 1.234438 -0.210533 4 6 0 -0.278300 0.739069 -1.083321 5 6 0 -0.357466 -0.659754 -1.124971 6 1 0 0.019138 1.345308 -1.927465 7 1 0 -0.092227 -1.256000 -1.985378 8 8 0 -1.915319 -2.191259 0.008217 9 8 0 -1.683609 2.373538 0.105917 10 6 0 1.570092 -1.461995 0.243585 11 6 0 1.504056 1.292148 0.213818 12 1 0 1.432730 2.377320 0.146800 13 1 0 1.486594 -2.542811 0.154153 14 6 0 2.497963 -0.780850 -0.531162 15 6 0 2.478671 0.633284 -0.536936 16 6 0 1.095819 -0.865783 1.555268 17 6 0 1.062424 0.696282 1.543158 18 1 0 0.077197 1.076464 1.832413 19 1 0 1.762393 1.076584 2.299703 20 1 0 0.125859 -1.286149 1.841411 21 1 0 1.806576 -1.203717 2.323804 22 1 0 3.131406 -1.320975 -1.229334 23 1 0 3.103198 1.185096 -1.233649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440564 0.000000 3 C 2.321288 1.423387 0.000000 4 C 2.329512 2.349020 1.484313 0.000000 5 C 1.472962 2.352017 2.335232 1.401681 0.000000 6 H 3.299687 3.295168 2.212516 1.081006 2.192283 7 H 2.211828 3.311335 3.315118 2.197414 1.079889 8 O 1.222427 2.316556 3.475417 3.529605 2.461002 9 O 3.483492 2.311907 1.222632 2.461843 3.531940 10 C 3.119164 3.959293 4.016526 3.165741 2.496401 11 C 3.847092 3.765015 2.907700 2.272721 3.011236 12 H 4.544399 4.177075 3.049590 2.669211 3.747803 13 H 3.335941 4.431969 4.750978 3.926440 2.929611 14 C 4.000204 4.723029 4.374961 3.212891 2.919032 15 C 4.325132 4.652319 3.910892 2.812582 3.171972 16 C 3.168647 3.537633 3.690364 3.380223 3.055842 17 C 3.597895 3.419274 3.048137 2.949197 3.312678 18 H 3.396087 2.809898 2.509694 2.956640 3.456806 19 H 4.670896 4.428605 4.018732 3.965248 4.386008 20 H 2.664932 3.018443 3.578717 3.580350 3.070081 21 H 4.192820 4.561178 4.740294 4.441804 4.107679 22 H 4.717779 5.602176 5.277135 3.986375 3.552510 23 H 5.205344 5.500364 4.590860 3.414098 3.923198 6 7 8 9 10 6 H 0.000000 7 H 2.604335 0.000000 8 O 4.471723 2.858811 0.000000 9 O 2.844511 4.481022 4.571718 0.000000 10 C 3.872966 2.788192 3.568657 5.031583 0.000000 11 C 2.606319 3.725270 4.885543 3.367826 2.755095 12 H 2.714012 4.480255 5.665735 3.116609 3.842990 13 H 4.648014 2.954006 3.423142 5.850043 1.087720 14 C 3.551729 3.008254 4.664466 5.276511 1.387494 15 C 2.913735 3.503839 5.251894 4.557007 2.413488 16 C 4.263519 3.754983 3.635548 4.507665 1.516877 17 C 3.681699 4.194662 4.422770 3.524137 2.569975 18 H 3.769925 4.477122 4.239791 2.786328 3.346174 19 H 4.580403 5.219433 5.427271 4.285990 3.272458 20 H 4.597867 3.833116 2.888985 4.436149 2.160966 21 H 5.269321 4.709271 4.493293 5.467829 2.109488 22 H 4.157242 3.311741 5.268620 6.214232 2.151065 23 H 3.165197 4.090817 6.174749 5.110807 3.397018 11 12 13 14 15 11 C 0.000000 12 H 1.089576 0.000000 13 H 3.835463 4.920432 0.000000 14 C 2.416644 3.401233 2.144069 0.000000 15 C 1.395568 2.145495 3.398441 1.414277 0.000000 16 C 2.573483 3.551762 2.219967 2.515236 2.921780 17 C 1.522249 2.216491 3.549786 2.923268 2.517244 18 H 2.168478 2.524082 4.231089 3.859561 3.402544 19 H 2.112847 2.536845 4.216571 3.464812 2.959069 20 H 3.346057 4.242714 2.505522 3.392832 3.857004 21 H 3.282210 4.207485 2.569620 2.967771 3.465561 22 H 3.399906 4.296117 2.472312 1.086475 2.173615 23 H 2.159601 2.473357 4.293798 2.173647 1.086250 16 17 18 19 20 16 C 0.000000 17 C 1.562469 0.000000 18 H 2.210594 1.094934 0.000000 19 H 2.184329 1.098611 1.748784 0.000000 20 H 1.095174 2.212722 2.363131 2.910461 0.000000 21 H 1.100009 2.184757 2.903694 2.280856 1.750516 22 H 3.479198 4.004587 4.944714 4.480690 4.296975 23 H 4.001717 3.480568 4.309202 3.780755 4.942428 21 22 23 21 H 0.000000 22 H 3.793904 0.000000 23 H 4.476955 2.506233 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.495228 1.203259 -0.220194 2 8 0 2.131533 0.062924 0.388062 3 6 0 1.558415 -1.116525 -0.165532 4 6 0 0.486694 -0.701223 -1.104746 5 6 0 0.461169 0.699770 -1.140433 6 1 0 0.289686 -1.323769 -1.966255 7 1 0 0.205320 1.278735 -2.015361 8 8 0 1.823705 2.339386 0.089074 9 8 0 1.935887 -2.230255 0.169055 10 6 0 -1.603654 1.345274 0.105298 11 6 0 -1.325603 -1.395618 0.077901 12 1 0 -1.167513 -2.471814 0.014761 13 1 0 -1.597585 2.429781 0.021984 14 6 0 -2.426624 0.599604 -0.726468 15 6 0 -2.298993 -0.808891 -0.731959 16 6 0 -1.167940 0.779822 1.443705 17 6 0 -1.014574 -0.775063 1.432675 18 1 0 -0.023138 -1.080602 1.782790 19 1 0 -1.729252 -1.211731 2.143663 20 1 0 -0.252683 1.271342 1.790287 21 1 0 -1.948990 1.058401 2.166460 22 1 0 -3.054710 1.093661 -1.462569 23 1 0 -2.834849 -1.402906 -1.466768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1698026 0.8224467 0.6342844 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 802.5294743023 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.488114601 A.U. after 14 cycles Convg = 0.6849D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003621989 -0.002071512 0.003325275 2 8 0.001858303 0.000318204 0.002514861 3 6 0.000677855 0.000643437 0.001541350 4 6 -0.002769964 -0.003640671 -0.004797877 5 6 -0.007881535 0.003547284 -0.004946349 6 1 0.004657497 0.002003047 0.003658824 7 1 0.005592885 -0.003202217 0.004344816 8 8 -0.000967327 -0.000587400 -0.001569858 9 8 -0.000444944 0.000625783 -0.001190256 10 6 0.004055154 -0.001394411 0.002123798 11 6 0.006120365 0.004919956 0.001961502 12 1 -0.002069546 -0.001491779 -0.001416477 13 1 -0.002129383 0.000644199 -0.001559120 14 6 -0.000662169 0.002331785 0.000094778 15 6 -0.000376132 -0.001790713 0.002682046 16 6 -0.003559741 0.000728034 -0.001696522 17 6 -0.002411227 -0.001531070 -0.001474370 18 1 0.001095408 -0.000230130 0.000433283 19 1 -0.000359095 0.000255355 -0.000163802 20 1 0.000378571 0.000169170 0.000011796 21 1 -0.000747591 -0.000422721 -0.000078090 22 1 -0.001918907 0.000657701 -0.002008475 23 1 -0.001760465 -0.000481329 -0.001791134 ------------------------------------------------------------------- Cartesian Forces: Max 0.007881535 RMS 0.002566155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004146943 RMS 0.000974319 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 8 9 10 Eigenvalues --- -0.04025 -0.00086 -0.00009 0.00227 0.00576 Eigenvalues --- 0.00828 0.01234 0.01321 0.01584 0.01874 Eigenvalues --- 0.01920 0.02159 0.02300 0.02714 0.02829 Eigenvalues --- 0.03018 0.03129 0.03404 0.03725 0.04018 Eigenvalues --- 0.04133 0.04215 0.04322 0.04942 0.05364 Eigenvalues --- 0.06281 0.06502 0.07187 0.07260 0.08141 Eigenvalues --- 0.08362 0.10406 0.10560 0.10901 0.11469 Eigenvalues --- 0.13508 0.14144 0.15348 0.17773 0.21221 Eigenvalues --- 0.22118 0.22215 0.22945 0.23278 0.24181 Eigenvalues --- 0.25557 0.28261 0.28676 0.28786 0.29234 Eigenvalues --- 0.29335 0.29397 0.29505 0.29840 0.30085 Eigenvalues --- 0.30418 0.33231 0.34801 0.34892 0.37073 Eigenvalues --- 0.53415 0.83959 0.849201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00879 -0.01122 0.00251 -0.00096 -0.00333 R6 R7 R8 R9 R10 1 0.00302 -0.06494 0.00088 0.45576 0.20435 R11 R12 R13 R14 R15 1 0.00001 0.70166 0.00234 -0.05881 -0.00607 R16 R17 R18 R19 R20 1 -0.01280 -0.05931 -0.00899 0.05074 0.00023 R21 R22 R23 R24 R25 1 0.00065 0.00880 -0.00082 0.00269 -0.00060 R26 A1 A2 A3 A4 1 0.00217 -0.00601 0.00001 0.00615 -0.01098 A5 A6 A7 A8 A9 1 -0.00448 0.00415 0.00015 0.00910 0.01803 A10 A11 A12 A13 A14 1 -0.02340 -0.01766 0.02895 -0.01753 -0.02984 A15 A16 A17 A18 A19 1 -0.04813 -0.03654 0.01289 0.01767 -0.01703 A20 A21 A22 A23 A24 1 0.02724 -0.03564 -0.04745 -0.01100 -0.06768 A25 A26 A27 A28 A29 1 -0.03736 0.00924 0.01155 0.02882 -0.02253 A30 A31 A32 A33 A34 1 0.00611 0.01940 0.01605 0.03297 0.01486 A35 A36 A37 A38 A39 1 -0.00153 -0.01560 0.00789 0.00074 -0.01148 A40 A41 A42 A43 A44 1 0.01122 0.00668 -0.00914 0.00369 -0.01081 A45 A46 A47 A48 A49 1 -0.00377 0.00523 0.00795 -0.00696 0.00530 A50 A51 D1 D2 D3 1 -0.00747 -0.00583 -0.01187 -0.00750 0.00862 D4 D5 D6 D7 D8 1 -0.09487 -0.03359 0.00378 -0.09971 -0.03842 D9 D10 D11 D12 D13 1 0.01059 0.01651 -0.00467 0.08644 0.02149 D14 D15 D16 D17 D18 1 0.03315 -0.01123 0.07988 0.01493 0.02659 D19 D20 D21 D22 D23 1 -0.00243 0.10331 0.02685 -0.09434 0.01141 D24 D25 D26 D27 D28 1 -0.06505 -0.03268 0.07307 -0.00339 -0.03689 D29 D30 D31 D32 D33 1 0.06886 -0.00760 0.01704 -0.01262 0.02214 D34 D35 D36 D37 D38 1 -0.00753 0.01929 -0.01037 0.00712 -0.00495 D39 D40 D41 D42 D43 1 0.00911 0.00379 -0.00828 0.00578 0.00420 D44 D45 D46 D47 D48 1 -0.00787 0.00619 0.02401 0.04231 -0.02782 D49 D50 D51 D52 D53 1 -0.00951 0.10333 0.12163 -0.00377 0.01519 D54 D55 D56 D57 D58 1 0.00906 0.02602 0.04499 0.03886 -0.09982 D59 D60 D61 D62 D63 1 -0.08086 -0.08699 -0.08856 -0.10857 0.05924 D64 D65 D66 D67 D68 1 0.03923 -0.08565 -0.10567 0.06765 0.05012 D69 D70 D71 D72 D73 1 0.05690 -0.06046 -0.07798 -0.07120 0.07994 D74 D75 D76 D77 D78 1 0.06241 0.06919 -0.00626 0.01248 -0.02328 D79 D80 D81 D82 D83 1 -0.00454 0.00762 0.02666 0.01808 -0.01318 D84 D85 D86 D87 D88 1 0.00586 -0.00272 -0.00410 0.01494 0.00635 RFO step: Lambda0=3.779877607D-05 Lambda=-7.43796195D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.370 Iteration 1 RMS(Cart)= 0.03324436 RMS(Int)= 0.00042507 Iteration 2 RMS(Cart)= 0.00049361 RMS(Int)= 0.00015722 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72227 0.00109 0.00000 -0.00440 -0.00447 2.71780 R2 2.78349 -0.00054 0.00000 0.00036 0.00035 2.78384 R3 2.31005 0.00051 0.00000 0.00029 0.00029 2.31034 R4 2.68981 0.00066 0.00000 0.00640 0.00637 2.69618 R5 2.80494 0.00020 0.00000 -0.00552 -0.00547 2.79947 R6 2.31044 0.00039 0.00000 0.00026 0.00026 2.31070 R7 2.64879 -0.00058 0.00000 -0.00109 -0.00118 2.64761 R8 2.04281 -0.00045 0.00000 -0.00236 -0.00236 2.04045 R9 4.29482 -0.00055 0.00000 0.06341 0.06329 4.35811 R10 5.04408 -0.00072 0.00000 0.04425 0.04436 5.08844 R11 2.04069 -0.00032 0.00000 -0.00167 -0.00167 2.03902 R12 4.71751 -0.00415 0.00000 -0.16306 -0.16314 4.55438 R13 2.05549 -0.00035 0.00000 -0.00039 -0.00039 2.05510 R14 2.62198 0.00021 0.00000 0.00514 0.00507 2.62705 R15 2.86648 -0.00018 0.00000 0.00033 0.00028 2.86676 R16 2.05900 -0.00101 0.00000 -0.00503 -0.00504 2.05396 R17 2.63724 -0.00145 0.00000 -0.00536 -0.00518 2.63206 R18 2.87663 0.00029 0.00000 -0.00270 -0.00262 2.87401 R19 2.67260 -0.00117 0.00000 -0.00190 -0.00179 2.67081 R20 2.05314 -0.00016 0.00000 -0.00028 -0.00028 2.05286 R21 2.05272 -0.00011 0.00000 0.00007 0.00007 2.05278 R22 2.95264 0.00026 0.00000 -0.00022 -0.00018 2.95246 R23 2.06958 -0.00039 0.00000 -0.00062 -0.00062 2.06896 R24 2.07872 -0.00041 0.00000 -0.00104 -0.00104 2.07768 R25 2.06912 -0.00095 0.00000 -0.00174 -0.00174 2.06738 R26 2.07607 -0.00025 0.00000 0.00062 0.00062 2.07670 A1 1.87895 -0.00073 0.00000 -0.00187 -0.00196 1.87699 A2 2.10620 0.00089 0.00000 0.00481 0.00485 2.11105 A3 2.29747 -0.00016 0.00000 -0.00278 -0.00274 2.29474 A4 1.89005 0.00015 0.00000 -0.00089 -0.00104 1.88901 A5 1.88071 -0.00033 0.00000 0.00045 0.00045 1.88116 A6 2.12242 0.00079 0.00000 -0.00202 -0.00202 2.12040 A7 2.27963 -0.00048 0.00000 0.00146 0.00145 2.28109 A8 1.88485 -0.00007 0.00000 -0.00181 -0.00200 1.88285 A9 2.06546 0.00037 0.00000 0.00891 0.00852 2.07398 A10 1.73250 -0.00089 0.00000 0.00073 0.00083 1.73333 A11 1.56728 -0.00065 0.00000 0.00372 0.00371 1.57099 A12 2.15556 0.00097 0.00000 0.01893 0.01857 2.17413 A13 1.87980 0.00041 0.00000 -0.01515 -0.01522 1.86459 A14 2.29482 0.00025 0.00000 -0.01965 -0.01970 2.27512 A15 1.66436 -0.00156 0.00000 -0.02578 -0.02559 1.63877 A16 1.40939 -0.00152 0.00000 -0.02174 -0.02158 1.38781 A17 1.88911 0.00095 0.00000 0.00288 0.00297 1.89208 A18 2.08202 -0.00002 0.00000 0.00107 0.00010 2.08211 A19 1.75231 -0.00143 0.00000 -0.01931 -0.01935 1.73296 A20 2.16616 0.00081 0.00000 0.01733 0.01741 2.18357 A21 1.83465 0.00016 0.00000 0.02425 0.02414 1.85879 A22 1.64056 -0.00181 0.00000 -0.04124 -0.04124 1.59932 A23 1.78746 -0.00123 0.00000 -0.03026 -0.03029 1.75717 A24 1.62331 -0.00086 0.00000 0.00195 0.00182 1.62512 A25 1.67732 -0.00020 0.00000 0.01930 0.01944 1.69677 A26 2.08659 0.00044 0.00000 0.00045 0.00041 2.08700 A27 2.02378 0.00019 0.00000 0.00164 0.00181 2.02559 A28 2.09322 0.00034 0.00000 0.00172 0.00153 2.09475 A29 1.69689 -0.00144 0.00000 -0.03421 -0.03407 1.66282 A30 1.74735 -0.00091 0.00000 -0.01072 -0.01077 1.73658 A31 2.07468 0.00024 0.00000 0.01045 0.00990 2.08458 A32 2.00929 0.00045 0.00000 0.00988 0.00943 2.01872 A33 2.08012 0.00042 0.00000 0.00617 0.00564 2.08577 A34 2.07605 0.00036 0.00000 -0.00045 -0.00043 2.07561 A35 2.09978 0.00013 0.00000 -0.00018 -0.00030 2.09948 A36 2.09719 -0.00058 0.00000 -0.00238 -0.00250 2.09469 A37 2.07076 0.00054 0.00000 0.00151 0.00176 2.07252 A38 2.10218 -0.00022 0.00000 -0.00209 -0.00237 2.09981 A39 2.09754 -0.00049 0.00000 -0.00331 -0.00358 2.09396 A40 1.97461 -0.00013 0.00000 -0.00088 -0.00081 1.97380 A41 1.93048 0.00007 0.00000 -0.00003 0.00000 1.93048 A42 1.85603 0.00000 0.00000 0.00253 0.00246 1.85849 A43 1.94640 0.00032 0.00000 -0.00007 -0.00010 1.94630 A44 1.90324 -0.00004 0.00000 0.00118 0.00116 1.90441 A45 1.84606 -0.00024 0.00000 -0.00270 -0.00269 1.84337 A46 1.97350 0.00012 0.00000 0.00143 0.00165 1.97515 A47 1.93460 0.00027 0.00000 0.00186 0.00174 1.93634 A48 1.85565 -0.00022 0.00000 -0.00026 -0.00028 1.85538 A49 1.94369 -0.00018 0.00000 -0.00216 -0.00221 1.94148 A50 1.90405 0.00023 0.00000 0.00179 0.00171 1.90576 A51 1.84542 -0.00024 0.00000 -0.00284 -0.00281 1.84261 D1 0.03822 0.00012 0.00000 0.02233 0.02226 0.06049 D2 -3.13527 0.00021 0.00000 0.02687 0.02679 -3.10848 D3 -0.01557 0.00024 0.00000 -0.01061 -0.01062 -0.02619 D4 -2.62534 -0.00289 0.00000 -0.05127 -0.05130 -2.67664 D5 1.90178 0.00012 0.00000 0.00889 0.00871 1.91049 D6 -3.12046 0.00011 0.00000 -0.01603 -0.01599 -3.13645 D7 0.55297 -0.00302 0.00000 -0.05669 -0.05668 0.49629 D8 -1.20310 -0.00001 0.00000 0.00347 0.00333 -1.19977 D9 -0.04551 -0.00042 0.00000 -0.02535 -0.02534 -0.07086 D10 3.12420 0.00010 0.00000 -0.02161 -0.02162 3.10258 D11 0.03600 0.00057 0.00000 0.01877 0.01872 0.05472 D12 2.59426 0.00275 0.00000 0.06289 0.06281 2.65707 D13 -1.92131 0.00051 0.00000 0.03563 0.03564 -1.88567 D14 -2.30368 0.00061 0.00000 0.03919 0.03924 -2.26444 D15 -3.13715 0.00002 0.00000 0.01449 0.01446 -3.12269 D16 -0.57889 0.00220 0.00000 0.05861 0.05855 -0.52034 D17 1.18873 -0.00004 0.00000 0.03135 0.03137 1.22010 D18 0.80636 0.00007 0.00000 0.03491 0.03497 0.84133 D19 -0.01222 -0.00049 0.00000 -0.00491 -0.00491 -0.01713 D20 2.56583 0.00252 0.00000 0.03172 0.03180 2.59763 D21 -1.87296 0.00068 0.00000 0.00532 0.00534 -1.86762 D22 -2.53338 -0.00254 0.00000 -0.04716 -0.04741 -2.58079 D23 0.04466 0.00047 0.00000 -0.01053 -0.01070 0.03397 D24 1.88906 -0.00137 0.00000 -0.03693 -0.03716 1.85190 D25 1.84382 -0.00135 0.00000 -0.01140 -0.01130 1.83251 D26 -1.86132 0.00166 0.00000 0.02523 0.02541 -1.83591 D27 -0.01692 -0.00018 0.00000 -0.00118 -0.00105 -0.01798 D28 1.84472 -0.00137 0.00000 -0.01307 -0.01312 1.83161 D29 -1.86041 0.00164 0.00000 0.02356 0.02360 -1.83682 D30 -0.01601 -0.00020 0.00000 -0.00284 -0.00287 -0.01888 D31 2.99203 -0.00020 0.00000 -0.00374 -0.00356 2.98847 D32 0.87219 0.00001 0.00000 0.00236 0.00223 0.87443 D33 1.03075 0.00011 0.00000 0.00260 0.00291 1.03365 D34 -1.08909 0.00032 0.00000 0.00870 0.00870 -1.08039 D35 -1.19857 -0.00037 0.00000 -0.00063 -0.00065 -1.19922 D36 2.96478 -0.00016 0.00000 0.00547 0.00514 2.96992 D37 1.21380 -0.00016 0.00000 -0.00274 -0.00252 1.21128 D38 -2.95489 -0.00019 0.00000 -0.00759 -0.00722 -2.96211 D39 -0.85107 0.00000 0.00000 -0.00314 -0.00280 -0.85388 D40 -3.10968 0.00039 0.00000 0.00078 0.00074 -3.10894 D41 -0.99519 0.00036 0.00000 -0.00407 -0.00396 -0.99915 D42 1.10863 0.00055 0.00000 0.00037 0.00046 1.10909 D43 -0.89386 0.00059 0.00000 0.01036 0.00994 -0.88392 D44 1.22063 0.00057 0.00000 0.00551 0.00525 1.22587 D45 -2.95874 0.00075 0.00000 0.00995 0.00966 -2.94908 D46 1.14681 0.00097 0.00000 0.02766 0.02772 1.17453 D47 -1.84225 0.00178 0.00000 0.05031 0.05037 -1.79188 D48 2.99855 -0.00090 0.00000 -0.00647 -0.00649 2.99206 D49 0.00949 -0.00008 0.00000 0.01619 0.01616 0.02565 D50 -0.57772 0.00165 0.00000 0.00381 0.00378 -0.57394 D51 2.71642 0.00247 0.00000 0.02647 0.02643 2.74284 D52 -1.13762 -0.00068 0.00000 -0.01879 -0.01878 -1.15640 D53 1.06037 -0.00030 0.00000 -0.01958 -0.01954 1.04083 D54 3.05677 -0.00055 0.00000 -0.02139 -0.02136 3.03541 D55 -3.00525 0.00078 0.00000 0.00489 0.00484 -3.00042 D56 -0.80727 0.00116 0.00000 0.00410 0.00407 -0.80319 D57 1.18914 0.00091 0.00000 0.00229 0.00225 1.19139 D58 0.55596 -0.00174 0.00000 -0.00475 -0.00475 0.55122 D59 2.75395 -0.00136 0.00000 -0.00554 -0.00551 2.74844 D60 -1.53283 -0.00161 0.00000 -0.00735 -0.00733 -1.54016 D61 -1.23050 0.00049 0.00000 0.01876 0.01873 -1.21177 D62 1.74082 -0.00069 0.00000 -0.00743 -0.00746 1.73336 D63 -3.05333 0.00108 0.00000 0.04400 0.04410 -3.00922 D64 -0.08201 -0.00011 0.00000 0.01781 0.01791 -0.06410 D65 0.61741 -0.00135 0.00000 -0.01321 -0.01328 0.60412 D66 -2.69446 -0.00253 0.00000 -0.03940 -0.03947 -2.73393 D67 1.24377 -0.00077 0.00000 -0.03403 -0.03394 1.20982 D68 -0.95304 -0.00084 0.00000 -0.03374 -0.03367 -0.98671 D69 -2.95052 -0.00056 0.00000 -0.03116 -0.03107 -2.98158 D70 3.07614 -0.00090 0.00000 -0.04401 -0.04407 3.03207 D71 0.87933 -0.00097 0.00000 -0.04371 -0.04380 0.83553 D72 -1.11815 -0.00069 0.00000 -0.04114 -0.04119 -1.15934 D73 -0.57553 0.00137 0.00000 0.01136 0.01142 -0.56411 D74 -2.77234 0.00130 0.00000 0.01165 0.01169 -2.76065 D75 1.51337 0.00158 0.00000 0.01423 0.01430 1.52766 D76 -0.02645 -0.00022 0.00000 0.00565 0.00563 -0.02082 D77 -2.99823 0.00094 0.00000 0.03164 0.03161 -2.96663 D78 2.96284 -0.00097 0.00000 -0.01678 -0.01676 2.94607 D79 -0.00895 0.00018 0.00000 0.00922 0.00922 0.00027 D80 0.00681 0.00003 0.00000 -0.00373 -0.00363 0.00317 D81 2.19874 0.00035 0.00000 -0.00186 -0.00178 2.19696 D82 -2.05407 0.00008 0.00000 -0.00549 -0.00546 -2.05953 D83 -2.18265 -0.00021 0.00000 -0.00295 -0.00291 -2.18556 D84 0.00928 0.00010 0.00000 -0.00107 -0.00106 0.00823 D85 2.03966 -0.00016 0.00000 -0.00471 -0.00473 2.03493 D86 2.06830 -0.00008 0.00000 -0.00033 -0.00028 2.06802 D87 -2.02295 0.00024 0.00000 0.00154 0.00157 -2.02138 D88 0.00742 -0.00003 0.00000 -0.00209 -0.00210 0.00532 Item Value Threshold Converged? Maximum Force 0.004147 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.140558 0.001800 NO RMS Displacement 0.033262 0.001200 NO Predicted change in Energy=-2.567232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438250 -1.099210 -0.249834 2 8 0 -2.030687 0.080935 0.319986 3 6 0 -1.369001 1.220856 -0.226261 4 6 0 -0.267632 0.734263 -1.089285 5 6 0 -0.324097 -0.665494 -1.110479 6 1 0 0.054000 1.347052 -1.918091 7 1 0 -0.026259 -1.286082 -1.941389 8 8 0 -1.856116 -2.212489 0.034244 9 8 0 -1.710839 2.358206 0.064846 10 6 0 1.524949 -1.445459 0.224113 11 6 0 1.528544 1.310175 0.237625 12 1 0 1.446198 2.391363 0.162657 13 1 0 1.412214 -2.521623 0.115273 14 6 0 2.464685 -0.772392 -0.548196 15 6 0 2.476513 0.640804 -0.532613 16 6 0 1.067383 -0.857764 1.545705 17 6 0 1.071290 0.704572 1.555649 18 1 0 0.095440 1.101457 1.850708 19 1 0 1.777258 1.059211 2.319528 20 1 0 0.088261 -1.258640 1.827322 21 1 0 1.768143 -1.224409 2.309457 22 1 0 3.066506 -1.312923 -1.273276 23 1 0 3.087461 1.186347 -1.246156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438200 0.000000 3 C 2.321220 1.426757 0.000000 4 C 2.331663 2.349733 1.481418 0.000000 5 C 1.473146 2.348582 2.330661 1.401056 0.000000 6 H 3.315734 3.310281 2.214305 1.079758 2.201258 7 H 2.211334 3.316667 3.321048 2.205932 1.079003 8 O 1.222579 2.317740 3.477499 3.531139 2.459810 9 O 3.482392 2.313733 1.222768 2.460093 3.528059 10 C 3.020772 3.870609 3.960685 3.112804 2.410073 11 C 3.852872 3.766422 2.935803 2.306211 3.025381 12 H 4.546899 4.177506 3.073547 2.692685 3.754889 13 H 3.206510 4.320739 4.675249 3.856635 2.821783 14 C 3.927943 4.657282 4.332878 3.166756 2.846910 15 C 4.293365 4.621172 3.901063 2.801597 3.143845 16 C 3.091999 3.461442 3.660122 3.355590 3.004746 17 C 3.579273 3.396770 3.065416 2.964670 3.306422 18 H 3.406966 2.811581 2.544139 2.984997 3.473723 19 H 4.647569 4.410854 4.050447 3.988379 4.376671 20 H 2.582679 2.925144 3.533939 3.550341 3.025316 21 H 4.104461 4.482524 4.717082 4.419527 4.047940 22 H 4.624494 5.519303 5.214404 3.916797 3.455700 23 H 5.167059 5.465361 4.571809 3.389046 3.884128 6 7 8 9 10 6 H 0.000000 7 H 2.634460 0.000000 8 O 4.486701 2.847759 0.000000 9 O 2.840621 4.488164 4.573105 0.000000 10 C 3.814557 2.668528 3.472172 4.996355 0.000000 11 C 2.612039 3.729083 4.889421 3.409080 2.755670 12 H 2.712621 4.485392 5.667205 3.158727 3.838123 13 H 4.576676 2.797432 3.283917 5.793853 1.087512 14 C 3.489994 2.899943 4.591561 5.254661 1.390174 15 C 2.878699 3.458527 5.218647 4.565123 2.414664 16 C 4.229189 3.679583 3.559022 4.500436 1.517023 17 C 3.676211 4.170922 4.403819 3.563319 2.569325 18 H 3.777020 4.482761 4.253274 2.833966 3.343066 19 H 4.583654 5.187339 5.397031 4.351758 3.275332 20 H 4.562776 3.770550 2.811682 4.407342 2.160845 21 H 5.236684 4.614474 4.391827 5.475100 2.111082 22 H 4.070190 3.164221 5.172140 6.171774 2.153170 23 H 3.111143 4.036274 6.134367 5.110349 3.395517 11 12 13 14 15 11 C 0.000000 12 H 1.086908 0.000000 13 H 3.835515 4.913332 0.000000 14 C 2.414738 3.398820 2.146554 0.000000 15 C 1.392827 2.146953 3.399034 1.413331 0.000000 16 C 2.573655 3.551499 2.221142 2.518762 2.924167 17 C 1.520863 2.219515 3.549542 2.923891 2.517847 18 H 2.167807 2.517523 4.227569 3.857379 3.400284 19 H 2.111673 2.556623 4.220708 3.471479 2.966265 20 H 3.346694 4.235283 2.505811 3.395130 3.857580 21 H 3.282379 4.217369 2.573693 2.975848 3.472487 22 H 3.395407 4.290576 2.475017 1.086326 2.171111 23 H 2.155728 2.475998 4.290569 2.170635 1.086287 16 17 18 19 20 16 C 0.000000 17 C 1.562372 0.000000 18 H 2.208222 1.094012 0.000000 19 H 2.185753 1.098941 1.746451 0.000000 20 H 1.094847 2.212319 2.360224 2.909882 0.000000 21 H 1.099459 2.185131 2.901385 2.283661 1.748035 22 H 3.485731 4.006744 4.941229 4.494155 4.299604 23 H 4.006693 3.485278 4.306967 3.800907 4.941602 21 22 23 21 H 0.000000 22 H 3.811766 0.000000 23 H 4.493854 2.499505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.464043 1.199121 -0.215423 2 8 0 2.101263 0.063655 0.395386 3 6 0 1.551267 -1.120196 -0.180490 4 6 0 0.471224 -0.712157 -1.108720 5 6 0 0.433631 0.688130 -1.135911 6 1 0 0.240489 -1.347681 -1.950591 7 1 0 0.142954 1.284725 -1.986692 8 8 0 1.788184 2.339061 0.084859 9 8 0 1.952123 -2.230803 0.137358 10 6 0 -1.538292 1.343802 0.084772 11 6 0 -1.355513 -1.405618 0.116332 12 1 0 -1.195728 -2.478873 0.053404 13 1 0 -1.492789 2.424851 -0.024530 14 6 0 -2.383843 0.606149 -0.735894 15 6 0 -2.300553 -0.804517 -0.711645 16 6 0 -1.119174 0.792236 1.434392 17 6 0 -1.017539 -0.766698 1.454457 18 1 0 -0.035716 -1.095327 1.807853 19 1 0 -1.740841 -1.166587 2.178745 20 1 0 -0.187493 1.259696 1.769266 21 1 0 -1.886266 1.112305 2.154070 22 1 0 -2.977982 1.102433 -1.498001 23 1 0 -2.830692 -1.392368 -1.455556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1678924 0.8372370 0.6428717 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.2431003716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490203431 A.U. after 14 cycles Convg = 0.3737D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116474 -0.000659747 0.002061799 2 8 0.001065466 -0.000412146 0.001643663 3 6 0.001924380 0.001416428 0.001754602 4 6 -0.004490067 -0.003487557 -0.003485654 5 6 -0.005105900 0.001397627 -0.004558885 6 1 0.003440583 0.001345174 0.002678273 7 1 0.003404880 -0.001535560 0.002617276 8 8 -0.000395986 -0.000321638 -0.001001739 9 8 -0.000531848 0.000405571 -0.000925492 10 6 0.003843528 -0.000552687 0.000501546 11 6 0.003716849 0.001856682 0.001860975 12 1 -0.001184422 0.000118656 -0.000812099 13 1 -0.001604849 0.000518483 -0.001007807 14 6 0.000224738 0.001636548 0.002049994 15 6 0.000328041 -0.001768823 0.001059879 16 6 -0.001944891 0.000426779 -0.000919940 17 6 -0.001578922 -0.000678407 -0.001110962 18 1 0.000281880 0.000214950 0.000129072 19 1 -0.000189532 -0.000053604 -0.000077812 20 1 0.000485857 0.000185851 0.000126932 21 1 -0.000333642 -0.000187001 -0.000007189 22 1 -0.001321662 0.000480538 -0.001375234 23 1 -0.001150953 -0.000346118 -0.001201197 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105900 RMS 0.001809216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001836008 RMS 0.000582131 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 9 10 11 Eigenvalues --- -0.03991 -0.00035 0.00169 0.00399 0.00630 Eigenvalues --- 0.00818 0.01308 0.01381 0.01600 0.01862 Eigenvalues --- 0.01942 0.02178 0.02410 0.02667 0.02837 Eigenvalues --- 0.03020 0.03122 0.03428 0.03730 0.04019 Eigenvalues --- 0.04132 0.04242 0.04309 0.05035 0.05339 Eigenvalues --- 0.06352 0.06446 0.07185 0.07259 0.08121 Eigenvalues --- 0.08338 0.10398 0.10538 0.10859 0.11406 Eigenvalues --- 0.13469 0.14131 0.15345 0.17759 0.21217 Eigenvalues --- 0.22104 0.22224 0.22935 0.23286 0.24183 Eigenvalues --- 0.25561 0.28253 0.28683 0.28787 0.29232 Eigenvalues --- 0.29335 0.29395 0.29507 0.29839 0.30083 Eigenvalues --- 0.30412 0.33228 0.34801 0.34892 0.37070 Eigenvalues --- 0.53404 0.83959 0.849191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00770 -0.01173 0.00261 -0.00036 -0.00429 R6 R7 R8 R9 R10 1 0.00312 -0.06462 0.00031 0.46351 0.20940 R11 R12 R13 R14 R15 1 -0.00044 0.66219 0.00234 -0.05681 -0.00690 R16 R17 R18 R19 R20 1 -0.01395 -0.05986 -0.00885 0.05090 0.00015 R21 R22 R23 R24 R25 1 0.00069 0.00840 -0.00074 0.00252 -0.00112 R26 A1 A2 A3 A4 1 0.00240 -0.00625 0.00078 0.00567 -0.01139 A5 A6 A7 A8 A9 1 -0.00390 0.00362 0.00003 0.00788 0.01796 A10 A11 A12 A13 A14 1 -0.02277 -0.01765 0.03264 -0.02065 -0.03364 A15 A16 A17 A18 A19 1 -0.05559 -0.04279 0.01376 0.01464 -0.02097 A20 A21 A22 A23 A24 1 0.03115 -0.03057 -0.05889 -0.01895 -0.06986 A25 A26 A27 A28 A29 1 -0.03114 0.00784 0.01214 0.02996 -0.03228 A30 A31 A32 A33 A34 1 0.00650 0.01827 0.01469 0.03318 0.01416 A35 A36 A37 A38 A39 1 -0.00172 -0.01595 0.00815 -0.00022 -0.01248 A40 A41 A42 A43 A44 1 0.01046 0.00688 -0.00836 0.00390 -0.01035 A45 A46 A47 A48 A49 1 -0.00462 0.00616 0.00854 -0.00724 0.00428 A50 A51 D1 D2 D3 1 -0.00688 -0.00674 -0.00384 0.00285 0.00469 D4 D5 D6 D7 D8 1 -0.11123 -0.03345 -0.00283 -0.11874 -0.04097 D9 D10 D11 D12 D13 1 0.00154 0.00895 0.00225 0.10553 0.03177 D14 D15 D16 D17 D18 1 0.04441 -0.00601 0.09728 0.02351 0.03616 D19 D20 D21 D22 D23 1 -0.00420 0.11390 0.02710 -0.10855 0.00955 D24 D25 D26 D27 D28 1 -0.07725 -0.03537 0.08273 -0.00407 -0.04126 D29 D30 D31 D32 D33 1 0.07685 -0.00996 0.01714 -0.01046 0.02369 D34 D35 D36 D37 D38 1 -0.00391 0.01893 -0.00868 0.00695 -0.00591 D39 D40 D41 D42 D43 1 0.00769 0.00458 -0.00828 0.00533 0.00678 D44 D45 D46 D47 D48 1 -0.00609 0.00752 0.03219 0.05652 -0.03020 D49 D50 D51 D52 D53 1 -0.00588 0.10543 0.12976 -0.00766 0.01112 D54 D55 D56 D57 D58 1 0.00452 0.02770 0.04648 0.03988 -0.10213 D59 D60 D61 D62 D63 1 -0.08335 -0.08995 -0.08502 -0.11258 0.07029 D64 D65 D66 D67 D68 1 0.04273 -0.08912 -0.11667 0.05795 0.04054 D69 D70 D71 D72 D73 1 0.04827 -0.07163 -0.08904 -0.08131 0.08267 D74 D75 D76 D77 D78 1 0.06525 0.07298 -0.00581 0.02025 -0.02862 D79 D80 D81 D82 D83 1 -0.00256 0.00787 0.02762 0.01772 -0.01273 D84 D85 D86 D87 D88 1 0.00702 -0.00287 -0.00303 0.01672 0.00682 RFO step: Lambda0=1.563896698D-04 Lambda=-1.85801654D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.03357021 RMS(Int)= 0.00031102 Iteration 2 RMS(Cart)= 0.00036658 RMS(Int)= 0.00013118 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71780 0.00056 0.00000 -0.00476 -0.00487 2.71294 R2 2.78384 0.00010 0.00000 0.00355 0.00349 2.78733 R3 2.31034 0.00019 0.00000 0.00017 0.00017 2.31051 R4 2.69618 0.00100 0.00000 0.00889 0.00888 2.70506 R5 2.79947 -0.00008 0.00000 -0.00791 -0.00781 2.79166 R6 2.31070 0.00031 0.00000 -0.00024 -0.00024 2.31046 R7 2.64761 -0.00058 0.00000 0.00317 0.00302 2.65063 R8 2.04045 -0.00027 0.00000 -0.00263 -0.00263 2.03781 R9 4.35811 0.00020 0.00000 0.00074 0.00060 4.35871 R10 5.08844 -0.00001 0.00000 0.00138 0.00137 5.08981 R11 2.03902 -0.00019 0.00000 -0.00203 -0.00203 2.03699 R12 4.55438 -0.00100 0.00000 -0.17088 -0.17089 4.38348 R13 2.05510 -0.00025 0.00000 -0.00078 -0.00078 2.05432 R14 2.62705 -0.00066 0.00000 0.00321 0.00326 2.63031 R15 2.86676 0.00008 0.00000 0.00424 0.00427 2.87103 R16 2.05396 0.00002 0.00000 -0.00071 -0.00064 2.05332 R17 2.63206 -0.00024 0.00000 0.00459 0.00467 2.63673 R18 2.87401 -0.00035 0.00000 -0.00329 -0.00327 2.87075 R19 2.67081 -0.00139 0.00000 -0.00846 -0.00831 2.66250 R20 2.05286 -0.00005 0.00000 -0.00011 -0.00011 2.05275 R21 2.05278 -0.00003 0.00000 -0.00002 -0.00002 2.05276 R22 2.95246 -0.00003 0.00000 0.00066 0.00073 2.95319 R23 2.06896 -0.00047 0.00000 -0.00208 -0.00208 2.06688 R24 2.07768 -0.00016 0.00000 -0.00090 -0.00090 2.07677 R25 2.06738 -0.00014 0.00000 -0.00007 -0.00007 2.06732 R26 2.07670 -0.00019 0.00000 -0.00017 -0.00017 2.07653 A1 1.87699 -0.00039 0.00000 0.00058 0.00035 1.87734 A2 2.11105 0.00069 0.00000 0.00486 0.00498 2.11603 A3 2.29474 -0.00030 0.00000 -0.00548 -0.00536 2.28938 A4 1.88901 0.00012 0.00000 0.00006 -0.00021 1.88880 A5 1.88116 -0.00050 0.00000 -0.00335 -0.00334 1.87782 A6 2.12040 0.00058 0.00000 -0.00134 -0.00135 2.11905 A7 2.28109 -0.00008 0.00000 0.00482 0.00481 2.28590 A8 1.88285 0.00043 0.00000 0.00501 0.00478 1.88763 A9 2.07398 0.00019 0.00000 0.00584 0.00487 2.07884 A10 1.73333 -0.00095 0.00000 -0.02075 -0.02066 1.71268 A11 1.57099 -0.00089 0.00000 -0.01254 -0.01235 1.55864 A12 2.17413 0.00034 0.00000 0.01863 0.01837 2.19250 A13 1.86459 0.00037 0.00000 0.00452 0.00445 1.86904 A14 2.27512 0.00038 0.00000 0.00423 0.00410 2.27922 A15 1.63877 -0.00109 0.00000 -0.03437 -0.03422 1.60454 A16 1.38781 -0.00110 0.00000 -0.03992 -0.03972 1.34809 A17 1.89208 0.00033 0.00000 -0.00420 -0.00425 1.88783 A18 2.08211 0.00015 0.00000 0.00675 0.00644 2.08855 A19 1.73296 -0.00063 0.00000 -0.01132 -0.01127 1.72169 A20 2.18357 0.00043 0.00000 0.01263 0.01256 2.19613 A21 1.85879 -0.00027 0.00000 0.00520 0.00500 1.86379 A22 1.59932 -0.00082 0.00000 -0.02165 -0.02147 1.57786 A23 1.75717 -0.00090 0.00000 -0.03681 -0.03687 1.72030 A24 1.62512 0.00005 0.00000 0.02092 0.02100 1.64612 A25 1.69677 -0.00041 0.00000 0.01380 0.01379 1.71056 A26 2.08700 0.00032 0.00000 0.00546 0.00566 2.09266 A27 2.02559 0.00011 0.00000 -0.00267 -0.00260 2.02299 A28 2.09475 0.00008 0.00000 -0.00213 -0.00243 2.09231 A29 1.66282 -0.00043 0.00000 -0.01207 -0.01210 1.65072 A30 1.73658 -0.00068 0.00000 -0.01996 -0.01990 1.71668 A31 2.08458 0.00014 0.00000 0.00314 0.00302 2.08760 A32 2.01872 0.00018 0.00000 0.00867 0.00853 2.02725 A33 2.08577 0.00024 0.00000 0.00251 0.00220 2.08796 A34 2.07561 0.00038 0.00000 -0.00243 -0.00239 2.07322 A35 2.09948 -0.00003 0.00000 -0.00110 -0.00139 2.09809 A36 2.09469 -0.00048 0.00000 -0.00176 -0.00204 2.09264 A37 2.07252 0.00020 0.00000 -0.00006 0.00012 2.07264 A38 2.09981 0.00002 0.00000 -0.00188 -0.00209 2.09772 A39 2.09396 -0.00034 0.00000 -0.00203 -0.00223 2.09173 A40 1.97380 -0.00004 0.00000 -0.00149 -0.00135 1.97245 A41 1.93048 0.00009 0.00000 0.00255 0.00249 1.93297 A42 1.85849 0.00002 0.00000 0.00138 0.00136 1.85984 A43 1.94630 0.00008 0.00000 -0.00057 -0.00059 1.94571 A44 1.90441 -0.00002 0.00000 0.00022 0.00016 1.90456 A45 1.84337 -0.00015 0.00000 -0.00208 -0.00206 1.84131 A46 1.97515 -0.00009 0.00000 -0.00294 -0.00282 1.97233 A47 1.93634 0.00001 0.00000 -0.00219 -0.00222 1.93412 A48 1.85538 0.00001 0.00000 0.00524 0.00519 1.86057 A49 1.94148 0.00020 0.00000 0.00189 0.00184 1.94333 A50 1.90576 -0.00003 0.00000 -0.00147 -0.00150 1.90426 A51 1.84261 -0.00012 0.00000 -0.00018 -0.00016 1.84245 D1 0.06049 0.00016 0.00000 0.03617 0.03618 0.09667 D2 -3.10848 -0.00005 0.00000 0.03506 0.03501 -3.07347 D3 -0.02619 -0.00008 0.00000 -0.03585 -0.03586 -0.06205 D4 -2.67664 -0.00184 0.00000 -0.06656 -0.06661 -2.74325 D5 1.91049 -0.00054 0.00000 -0.03617 -0.03631 1.87418 D6 -3.13645 0.00014 0.00000 -0.03482 -0.03477 3.11197 D7 0.49629 -0.00162 0.00000 -0.06552 -0.06552 0.43077 D8 -1.19977 -0.00032 0.00000 -0.03513 -0.03522 -1.23499 D9 -0.07086 -0.00017 0.00000 -0.02338 -0.02334 -0.09419 D10 3.10258 -0.00013 0.00000 -0.02745 -0.02742 3.07516 D11 0.05472 0.00013 0.00000 0.00098 0.00087 0.05559 D12 2.65707 0.00177 0.00000 0.05392 0.05387 2.71095 D13 -1.88567 -0.00001 0.00000 0.00303 0.00305 -1.88262 D14 -2.26444 -0.00002 0.00000 0.00038 0.00040 -2.26404 D15 -3.12269 0.00010 0.00000 0.00538 0.00531 -3.11738 D16 -0.52034 0.00174 0.00000 0.05832 0.05831 -0.46203 D17 1.22010 -0.00004 0.00000 0.00743 0.00749 1.22759 D18 0.84133 -0.00005 0.00000 0.00478 0.00484 0.84617 D19 -0.01713 -0.00004 0.00000 0.02114 0.02117 0.00404 D20 2.59763 0.00174 0.00000 0.05157 0.05170 2.64933 D21 -1.86762 0.00065 0.00000 0.03337 0.03346 -1.83415 D22 -2.58079 -0.00175 0.00000 -0.03029 -0.03054 -2.61134 D23 0.03397 0.00004 0.00000 0.00014 -0.00001 0.03395 D24 1.85190 -0.00105 0.00000 -0.01806 -0.01825 1.83365 D25 1.83251 -0.00078 0.00000 0.00170 0.00170 1.83422 D26 -1.83591 0.00100 0.00000 0.03213 0.03224 -1.80368 D27 -0.01798 -0.00009 0.00000 0.01393 0.01400 -0.00398 D28 1.83161 -0.00068 0.00000 0.01048 0.01048 1.84209 D29 -1.83682 0.00110 0.00000 0.04091 0.04101 -1.79581 D30 -0.01888 0.00001 0.00000 0.02272 0.02277 0.00389 D31 2.98847 -0.00001 0.00000 -0.01869 -0.01878 2.96969 D32 0.87443 -0.00001 0.00000 -0.01409 -0.01432 0.86010 D33 1.03365 -0.00021 0.00000 -0.01733 -0.01718 1.01647 D34 -1.08039 -0.00021 0.00000 -0.01273 -0.01272 -1.09311 D35 -1.19922 -0.00023 0.00000 -0.02415 -0.02390 -1.22313 D36 2.96992 -0.00022 0.00000 -0.01955 -0.01944 2.95048 D37 1.21128 0.00009 0.00000 -0.00960 -0.00946 1.20183 D38 -2.96211 0.00027 0.00000 -0.00516 -0.00520 -2.96731 D39 -0.85388 0.00030 0.00000 -0.00166 -0.00145 -0.85533 D40 -3.10894 0.00011 0.00000 -0.01699 -0.01697 -3.12591 D41 -0.99915 0.00030 0.00000 -0.01256 -0.01271 -1.01186 D42 1.10909 0.00033 0.00000 -0.00906 -0.00897 1.10012 D43 -0.88392 0.00018 0.00000 -0.01059 -0.01061 -0.89454 D44 1.22587 0.00037 0.00000 -0.00616 -0.00636 1.21951 D45 -2.94908 0.00040 0.00000 -0.00266 -0.00261 -2.95169 D46 1.17453 0.00022 0.00000 0.01288 0.01294 1.18747 D47 -1.79188 0.00108 0.00000 0.04735 0.04736 -1.74452 D48 2.99206 -0.00073 0.00000 -0.01645 -0.01638 2.97568 D49 0.02565 0.00013 0.00000 0.01802 0.01804 0.04369 D50 -0.57394 0.00065 0.00000 -0.01535 -0.01532 -0.58926 D51 2.74284 0.00151 0.00000 0.01912 0.01909 2.76193 D52 -1.15640 -0.00056 0.00000 -0.02311 -0.02318 -1.17958 D53 1.04083 -0.00041 0.00000 -0.02298 -0.02303 1.01780 D54 3.03541 -0.00053 0.00000 -0.02341 -0.02348 3.01194 D55 -3.00042 0.00066 0.00000 0.01226 0.01225 -2.98817 D56 -0.80319 0.00081 0.00000 0.01239 0.01240 -0.79079 D57 1.19139 0.00069 0.00000 0.01196 0.01195 1.20334 D58 0.55122 -0.00073 0.00000 0.00929 0.00929 0.56050 D59 2.74844 -0.00057 0.00000 0.00942 0.00944 2.75788 D60 -1.54016 -0.00070 0.00000 0.00898 0.00899 -1.53117 D61 -1.21177 0.00027 0.00000 0.02881 0.02876 -1.18301 D62 1.73336 -0.00049 0.00000 0.00574 0.00572 1.73908 D63 -3.00922 0.00063 0.00000 0.03463 0.03459 -2.97463 D64 -0.06410 -0.00013 0.00000 0.01156 0.01155 -0.05254 D65 0.60412 -0.00074 0.00000 -0.00134 -0.00135 0.60277 D66 -2.73393 -0.00149 0.00000 -0.02441 -0.02439 -2.75833 D67 1.20982 -0.00006 0.00000 -0.02926 -0.02922 1.18060 D68 -0.98671 -0.00027 0.00000 -0.02773 -0.02772 -1.01443 D69 -2.98158 -0.00014 0.00000 -0.02932 -0.02929 -3.01088 D70 3.03207 -0.00051 0.00000 -0.03675 -0.03679 2.99528 D71 0.83553 -0.00071 0.00000 -0.03521 -0.03528 0.80025 D72 -1.15934 -0.00059 0.00000 -0.03681 -0.03686 -1.19620 D73 -0.56411 0.00080 0.00000 -0.00346 -0.00342 -0.56753 D74 -2.76065 0.00059 0.00000 -0.00193 -0.00191 -2.76256 D75 1.52766 0.00072 0.00000 -0.00353 -0.00349 1.52418 D76 -0.02082 0.00012 0.00000 0.01233 0.01231 -0.00852 D77 -2.96663 0.00083 0.00000 0.03531 0.03525 -2.93138 D78 2.94607 -0.00070 0.00000 -0.02197 -0.02193 2.92414 D79 0.00027 0.00002 0.00000 0.00100 0.00101 0.00128 D80 0.00317 -0.00003 0.00000 -0.00028 -0.00030 0.00287 D81 2.19696 0.00007 0.00000 -0.00401 -0.00401 2.19295 D82 -2.05953 0.00003 0.00000 -0.00402 -0.00404 -2.06357 D83 -2.18556 -0.00019 0.00000 -0.00207 -0.00210 -2.18766 D84 0.00823 -0.00009 0.00000 -0.00580 -0.00581 0.00242 D85 2.03493 -0.00013 0.00000 -0.00582 -0.00584 2.02908 D86 2.06802 -0.00004 0.00000 0.00067 0.00066 2.06869 D87 -2.02138 0.00006 0.00000 -0.00306 -0.00305 -2.02442 D88 0.00532 0.00002 0.00000 -0.00308 -0.00308 0.00225 Item Value Threshold Converged? Maximum Force 0.001836 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.147264 0.001800 NO RMS Displacement 0.033586 0.001200 NO Predicted change in Energy=-9.101887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402034 -1.125383 -0.235865 2 8 0 -1.971977 0.045367 0.368723 3 6 0 -1.334791 1.196055 -0.196056 4 6 0 -0.252603 0.717981 -1.080749 5 6 0 -0.292146 -0.683966 -1.101257 6 1 0 0.081324 1.348768 -1.889125 7 1 0 0.032811 -1.312540 -1.914414 8 8 0 -1.824821 -2.242855 0.023798 9 8 0 -1.686991 2.328925 0.099603 10 6 0 1.479997 -1.423289 0.200143 11 6 0 1.539372 1.326237 0.237936 12 1 0 1.451022 2.405305 0.146058 13 1 0 1.334285 -2.493753 0.079048 14 6 0 2.446279 -0.764765 -0.554860 15 6 0 2.481370 0.643552 -0.532416 16 6 0 1.027125 -0.837567 1.526817 17 6 0 1.063026 0.724622 1.549012 18 1 0 0.093719 1.141112 1.838434 19 1 0 1.769541 1.057206 2.322121 20 1 0 0.039906 -1.219456 1.802208 21 1 0 1.715390 -1.224407 2.291281 22 1 0 3.027370 -1.309192 -1.293721 23 1 0 3.088790 1.180801 -1.255185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435625 0.000000 3 C 2.322752 1.431455 0.000000 4 C 2.330881 2.347259 1.477284 0.000000 5 C 1.474992 2.348319 2.332590 1.402655 0.000000 6 H 3.324911 3.318550 2.212507 1.078365 2.211837 7 H 2.216153 3.328033 3.334087 2.213476 1.077927 8 O 1.222668 2.318747 3.480598 3.529652 2.458653 9 O 3.482238 2.316954 1.222642 2.458829 3.530605 10 C 2.930008 3.755196 3.865354 3.037700 2.319640 11 C 3.858340 3.739961 2.909658 2.306529 3.031305 12 H 4.555387 4.163630 3.056155 2.693410 3.760057 13 H 3.075556 4.178805 4.562272 3.765445 2.704390 14 C 3.878313 4.585881 4.274347 3.123949 2.793573 15 C 4.277604 4.582814 3.870592 2.789412 3.127024 16 C 3.015078 3.333972 3.561257 3.294971 2.944629 17 C 3.561576 3.326517 3.002838 2.940505 3.293105 18 H 3.417161 2.761849 2.486525 2.969951 3.481607 19 H 4.622324 4.340339 3.999671 3.972866 4.359100 20 H 2.498356 2.775308 3.423089 3.485780 2.971046 21 H 4.014300 4.348015 4.620507 4.360786 3.978893 22 H 4.557681 5.439855 5.148745 3.861736 3.383361 23 H 5.150243 5.434856 4.548633 3.377801 3.864166 6 7 8 9 10 6 H 0.000000 7 H 2.661870 0.000000 8 O 4.493597 2.841293 0.000000 9 O 2.835963 4.502694 4.574485 0.000000 10 C 3.742408 2.564754 3.409487 4.911113 0.000000 11 C 2.578914 3.723638 4.909385 3.381410 2.750426 12 H 2.671013 4.480987 5.687837 3.139286 3.829086 13 H 4.495395 2.657628 3.169535 5.690936 1.087101 14 C 3.440973 2.823699 4.556521 5.204148 1.391899 15 C 2.845735 3.425151 5.213827 4.540393 2.410647 16 C 4.164523 3.613355 3.516745 4.407951 1.519285 17 C 3.629612 4.148095 4.412693 3.498166 2.570376 18 H 3.733359 4.484193 4.292427 2.757782 3.343937 19 H 4.546391 5.155595 5.393712 4.301682 3.277115 20 H 4.497046 3.717794 2.772597 4.297911 2.163798 21 H 5.173702 4.530642 4.325715 5.385705 2.113723 22 H 4.012286 3.058211 5.113838 6.115754 2.153836 23 H 3.078139 3.998793 6.123789 5.095265 3.389319 11 12 13 14 15 11 C 0.000000 12 H 1.086571 0.000000 13 H 3.828789 4.900907 0.000000 14 C 2.413150 3.395757 2.151225 0.000000 15 C 1.395300 2.150749 3.395934 1.408932 0.000000 16 C 2.570148 3.549987 2.221111 2.520451 2.923864 17 C 1.519134 2.223403 3.548565 2.925395 2.520043 18 H 2.164666 2.510895 4.224534 3.859373 3.401379 19 H 2.114044 2.579549 4.222574 3.471969 2.970890 20 H 3.343037 4.227644 2.503703 3.398992 3.857721 21 H 3.279176 4.224534 2.578848 2.974221 3.471204 22 H 3.391990 4.284312 2.480769 1.086270 2.165851 23 H 2.156678 2.478947 4.284952 2.165296 1.086275 16 17 18 19 20 16 C 0.000000 17 C 1.562759 0.000000 18 H 2.209869 1.093977 0.000000 19 H 2.184916 1.098851 1.746245 0.000000 20 H 1.093746 2.211407 2.361459 2.906052 0.000000 21 H 1.098981 2.185236 2.903544 2.282464 1.745412 22 H 3.489820 4.009511 4.941730 4.500699 4.303228 23 H 4.007969 3.489319 4.306102 3.814815 4.940100 21 22 23 21 H 0.000000 22 H 3.818471 0.000000 23 H 4.499854 2.491049 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.481207 -1.160598 -0.209827 2 8 0 -2.057032 0.004572 0.399946 3 6 0 -1.474064 1.162142 -0.207705 4 6 0 -0.416354 0.698092 -1.128723 5 6 0 -0.419460 -0.704558 -1.126518 6 1 0 -0.132369 1.324222 -1.959496 7 1 0 -0.111192 -1.337511 -1.942771 8 8 0 -1.863291 -2.284326 0.083714 9 8 0 -1.843932 2.290118 0.085079 10 6 0 1.423034 -1.376655 0.112121 11 6 0 1.410871 1.373738 0.106116 12 1 0 1.290246 2.448535 0.001727 13 1 0 1.301002 -2.452347 0.013204 14 6 0 2.340060 -0.705553 -0.691664 15 6 0 2.338629 0.703379 -0.691848 16 6 0 1.008976 -0.781581 1.447288 17 6 0 1.004259 0.781169 1.444509 18 1 0 0.036777 1.177005 1.767122 19 1 0 1.732482 1.144357 2.182924 20 1 0 0.044233 -1.184442 1.768618 21 1 0 1.737722 -1.138095 2.188629 22 1 0 2.904941 -1.246564 -1.445454 23 1 0 2.901741 1.244482 -1.446900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1703432 0.8596842 0.6550824 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7876489516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490878097 A.U. after 17 cycles Convg = 0.6195D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159901 -0.000665107 0.000492816 2 8 0.000077102 -0.000536333 0.000475839 3 6 -0.000061481 0.000294609 -0.000575617 4 6 -0.002713680 0.000350818 -0.001670816 5 6 -0.002147661 0.000420351 -0.001595407 6 1 0.001825323 0.000431399 0.000817171 7 1 0.000291770 -0.000337692 0.000238772 8 8 -0.000140061 -0.000002555 -0.000397347 9 8 -0.000268932 0.000284643 -0.000274181 10 6 -0.000422567 -0.000939624 0.001761500 11 6 0.001801131 -0.000561203 -0.000057174 12 1 -0.000629063 0.000246398 -0.000129216 13 1 -0.000253964 0.000115249 -0.000469065 14 6 0.002079300 0.001428572 0.000842795 15 6 0.000010038 -0.000729483 0.000823739 16 6 0.000418959 0.000138904 -0.000051171 17 6 -0.000301889 -0.000281810 0.000219803 18 1 0.000709541 0.000086720 0.000412653 19 1 0.000000060 0.000019436 -0.000042045 20 1 0.000406590 0.000020082 0.000357861 21 1 0.000033014 0.000072287 0.000016346 22 1 -0.000427590 0.000287579 -0.000637400 23 1 -0.000445843 -0.000143240 -0.000559855 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713680 RMS 0.000794012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002152970 RMS 0.000414199 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 10 11 12 Eigenvalues --- -0.03856 -0.00059 0.00165 0.00332 0.00447 Eigenvalues --- 0.00847 0.01170 0.01329 0.01535 0.01890 Eigenvalues --- 0.01934 0.02172 0.02405 0.02736 0.03002 Eigenvalues --- 0.03108 0.03243 0.03444 0.03736 0.04019 Eigenvalues --- 0.04112 0.04255 0.04298 0.05009 0.05346 Eigenvalues --- 0.06347 0.06670 0.07186 0.07322 0.08147 Eigenvalues --- 0.08342 0.10402 0.10523 0.10793 0.11313 Eigenvalues --- 0.13437 0.14171 0.15335 0.17753 0.21211 Eigenvalues --- 0.22089 0.22211 0.22919 0.23304 0.24192 Eigenvalues --- 0.25548 0.28244 0.28684 0.28793 0.29231 Eigenvalues --- 0.29335 0.29393 0.29508 0.29839 0.30080 Eigenvalues --- 0.30408 0.33221 0.34801 0.34892 0.37051 Eigenvalues --- 0.53397 0.83958 0.849171000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00461 -0.01005 0.00273 0.00203 -0.00766 R6 R7 R8 R9 R10 1 0.00304 -0.06482 -0.00064 0.48163 0.22458 R11 R12 R13 R14 R15 1 -0.00116 0.59308 0.00237 -0.05723 -0.00559 R16 R17 R18 R19 R20 1 -0.01476 -0.05832 -0.01024 0.04988 0.00009 R21 R22 R23 R24 R25 1 0.00066 0.00927 -0.00100 0.00225 -0.00060 R26 A1 A2 A3 A4 1 0.00258 -0.00569 0.00231 0.00357 -0.01224 A5 A6 A7 A8 A9 1 -0.00459 0.00245 0.00197 0.00960 0.01622 A10 A11 A12 A13 A14 1 -0.03121 -0.02142 0.03746 -0.02272 -0.03705 A15 A16 A17 A18 A19 1 -0.06442 -0.05387 0.01162 0.01487 -0.02690 A20 A21 A22 A23 A24 1 0.03453 -0.02581 -0.06709 -0.03293 -0.06036 A25 A26 A27 A28 A29 1 -0.02682 0.00916 0.00973 0.03071 -0.03721 A30 A31 A32 A33 A34 1 -0.00432 0.01651 0.01778 0.03409 0.01338 A35 A36 A37 A38 A39 1 -0.00306 -0.01653 0.00888 -0.00191 -0.01355 A40 A41 A42 A43 A44 1 0.00999 0.00722 -0.00768 0.00431 -0.01092 A45 A46 A47 A48 A49 1 -0.00503 0.00611 0.00724 -0.00529 0.00476 A50 A51 D1 D2 D3 1 -0.00837 -0.00620 0.01243 0.01860 -0.01201 D4 D5 D6 D7 D8 1 -0.13899 -0.04784 -0.01896 -0.14594 -0.05479 D9 D10 D11 D12 D13 1 -0.00904 -0.00348 0.00261 0.12694 0.03734 D14 D15 D16 D17 D18 1 0.04962 -0.00368 0.12066 0.03106 0.04333 D19 D20 D21 D22 D23 1 0.00580 0.13554 0.04234 -0.12048 0.00925 D24 D25 D26 D27 D28 1 -0.08394 -0.03507 0.09467 0.00147 -0.03687 D29 D30 D31 D32 D33 1 0.09286 -0.00033 0.00802 -0.01806 0.01607 D34 D35 D36 D37 D38 1 -0.01000 0.00891 -0.01717 0.00175 -0.00812 D39 D40 D41 D42 D43 1 0.00607 -0.00346 -0.01333 0.00086 0.00130 D44 D45 D46 D47 D48 1 -0.00857 0.00561 0.03957 0.07491 -0.03369 D49 D50 D51 D52 D53 1 0.00166 0.10129 0.13663 -0.01994 -0.00068 D54 D55 D56 D57 D58 1 -0.00725 0.02944 0.04870 0.04213 -0.09995 D59 D60 D61 D62 D63 1 -0.08069 -0.08725 -0.07186 -0.10734 0.08774 D64 D65 D66 D67 D68 1 0.05227 -0.09220 -0.12767 0.04602 0.02916 D69 D70 D71 D72 D73 1 0.03578 -0.08953 -0.10639 -0.09977 0.08389 D74 D75 D76 D77 D78 1 0.06703 0.07365 -0.00120 0.03267 -0.03479 D79 D80 D81 D82 D83 1 -0.00092 0.00765 0.02594 0.01607 -0.01334 D84 D85 D86 D87 D88 1 0.00495 -0.00492 -0.00306 0.01523 0.00536 RFO step: Lambda0=1.583285992D-04 Lambda=-1.08334141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.04095976 RMS(Int)= 0.00060767 Iteration 2 RMS(Cart)= 0.00081215 RMS(Int)= 0.00016176 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71294 0.00003 0.00000 -0.00479 -0.00482 2.70812 R2 2.78733 0.00007 0.00000 0.00234 0.00227 2.78961 R3 2.31051 -0.00003 0.00000 -0.00018 -0.00018 2.31033 R4 2.70506 0.00077 0.00000 0.00618 0.00621 2.71127 R5 2.79166 0.00006 0.00000 -0.00309 -0.00303 2.78863 R6 2.31046 0.00027 0.00000 -0.00008 -0.00008 2.31038 R7 2.65063 0.00081 0.00000 0.00791 0.00775 2.65838 R8 2.03781 0.00021 0.00000 -0.00002 -0.00002 2.03779 R9 4.35871 0.00149 0.00000 0.02160 0.02143 4.38014 R10 5.08981 0.00021 0.00000 0.01454 0.01464 5.10445 R11 2.03699 0.00011 0.00000 0.00005 0.00005 2.03704 R12 4.38348 0.00215 0.00000 -0.09459 -0.09466 4.28882 R13 2.05432 -0.00003 0.00000 -0.00007 -0.00007 2.05425 R14 2.63031 0.00111 0.00000 0.01339 0.01326 2.64356 R15 2.87103 0.00007 0.00000 0.00146 0.00166 2.87270 R16 2.05332 0.00022 0.00000 0.00157 0.00166 2.05498 R17 2.63673 -0.00062 0.00000 0.00300 0.00307 2.63980 R18 2.87075 0.00044 0.00000 -0.00171 -0.00174 2.86901 R19 2.66250 -0.00141 0.00000 -0.00393 -0.00400 2.65850 R20 2.05275 0.00006 0.00000 0.00005 0.00005 2.05281 R21 2.05276 0.00005 0.00000 0.00019 0.00019 2.05295 R22 2.95319 -0.00009 0.00000 -0.00159 -0.00137 2.95182 R23 2.06688 -0.00028 0.00000 -0.00105 -0.00105 2.06583 R24 2.07677 0.00001 0.00000 -0.00040 -0.00040 2.07637 R25 2.06732 -0.00048 0.00000 -0.00143 -0.00143 2.06589 R26 2.07653 -0.00002 0.00000 0.00026 0.00026 2.07679 A1 1.87734 -0.00013 0.00000 -0.00106 -0.00131 1.87603 A2 2.11603 0.00023 0.00000 0.00381 0.00392 2.11995 A3 2.28938 -0.00010 0.00000 -0.00256 -0.00245 2.28693 A4 1.88880 0.00014 0.00000 0.00044 0.00027 1.88907 A5 1.87782 -0.00001 0.00000 0.00012 0.00007 1.87788 A6 2.11905 0.00009 0.00000 -0.00231 -0.00230 2.11675 A7 2.28590 -0.00008 0.00000 0.00243 0.00244 2.28834 A8 1.88763 -0.00026 0.00000 -0.00179 -0.00194 1.88569 A9 2.07884 0.00009 0.00000 0.00395 0.00408 2.08293 A10 1.71268 0.00067 0.00000 0.03168 0.03205 1.74473 A11 1.55864 0.00044 0.00000 0.03771 0.03793 1.59657 A12 2.19250 0.00032 0.00000 0.00369 0.00364 2.19614 A13 1.86904 -0.00018 0.00000 -0.00639 -0.00683 1.86221 A14 2.27922 -0.00009 0.00000 -0.00729 -0.00795 2.27127 A15 1.60454 -0.00065 0.00000 -0.03091 -0.03094 1.57361 A16 1.34809 -0.00052 0.00000 -0.03515 -0.03518 1.31291 A17 1.88783 0.00027 0.00000 -0.00049 -0.00061 1.88722 A18 2.08855 -0.00032 0.00000 -0.00360 -0.00362 2.08493 A19 1.72169 0.00029 0.00000 0.01028 0.01043 1.73212 A20 2.19613 0.00016 0.00000 -0.00149 -0.00137 2.19477 A21 1.86379 -0.00039 0.00000 0.00720 0.00660 1.87039 A22 1.57786 -0.00012 0.00000 -0.00528 -0.00496 1.57289 A23 1.72030 -0.00043 0.00000 -0.01496 -0.01506 1.70524 A24 1.64612 -0.00062 0.00000 -0.00852 -0.00861 1.63751 A25 1.71056 0.00128 0.00000 0.04548 0.04542 1.75598 A26 2.09266 0.00007 0.00000 -0.00751 -0.00768 2.08499 A27 2.02299 0.00026 0.00000 0.00661 0.00661 2.02960 A28 2.09231 -0.00042 0.00000 -0.00802 -0.00811 2.08420 A29 1.65072 -0.00040 0.00000 -0.01480 -0.01457 1.63615 A30 1.71668 0.00120 0.00000 0.01206 0.01167 1.72835 A31 2.08760 0.00043 0.00000 0.00652 0.00644 2.09404 A32 2.02725 -0.00030 0.00000 -0.00266 -0.00255 2.02470 A33 2.08796 -0.00014 0.00000 -0.00103 -0.00105 2.08691 A34 2.07322 0.00004 0.00000 -0.00451 -0.00472 2.06851 A35 2.09809 0.00017 0.00000 0.00037 0.00033 2.09842 A36 2.09264 -0.00030 0.00000 -0.00033 -0.00038 2.09226 A37 2.07264 0.00026 0.00000 -0.00183 -0.00174 2.07090 A38 2.09772 -0.00005 0.00000 0.00032 0.00028 2.09800 A39 2.09173 -0.00026 0.00000 -0.00007 -0.00016 2.09158 A40 1.97245 -0.00017 0.00000 -0.00057 -0.00056 1.97189 A41 1.93297 0.00027 0.00000 0.00598 0.00600 1.93897 A42 1.85984 0.00001 0.00000 -0.00390 -0.00392 1.85592 A43 1.94571 -0.00015 0.00000 -0.00088 -0.00094 1.94477 A44 1.90456 0.00018 0.00000 -0.00005 -0.00001 1.90455 A45 1.84131 -0.00012 0.00000 -0.00087 -0.00086 1.84046 A46 1.97233 -0.00005 0.00000 -0.00289 -0.00313 1.96920 A47 1.93412 0.00023 0.00000 0.00149 0.00155 1.93567 A48 1.86057 -0.00014 0.00000 -0.00033 -0.00025 1.86032 A49 1.94333 -0.00014 0.00000 0.00354 0.00360 1.94693 A50 1.90426 0.00027 0.00000 -0.00195 -0.00187 1.90239 A51 1.84245 -0.00018 0.00000 0.00008 0.00004 1.84249 D1 0.09667 -0.00007 0.00000 0.03208 0.03197 0.12863 D2 -3.07347 0.00010 0.00000 0.03791 0.03771 -3.03576 D3 -0.06205 0.00017 0.00000 -0.03755 -0.03748 -0.09953 D4 -2.74325 -0.00010 0.00000 -0.02652 -0.02661 -2.76985 D5 1.87418 -0.00006 0.00000 -0.02562 -0.02614 1.84804 D6 3.11197 -0.00004 0.00000 -0.04431 -0.04412 3.06785 D7 0.43077 -0.00030 0.00000 -0.03328 -0.03325 0.39752 D8 -1.23499 -0.00026 0.00000 -0.03239 -0.03278 -1.26777 D9 -0.09419 -0.00007 0.00000 -0.01541 -0.01530 -0.10949 D10 3.07516 0.00000 0.00000 -0.02356 -0.02344 3.05173 D11 0.05559 0.00016 0.00000 -0.00841 -0.00848 0.04711 D12 2.71095 0.00050 0.00000 0.00301 0.00294 2.71388 D13 -1.88262 0.00015 0.00000 -0.01383 -0.01366 -1.89628 D14 -2.26404 0.00014 0.00000 -0.01639 -0.01637 -2.28040 D15 -3.11738 0.00009 0.00000 0.00070 0.00064 -3.11675 D16 -0.46203 0.00043 0.00000 0.01212 0.01206 -0.44997 D17 1.22759 0.00008 0.00000 -0.00472 -0.00453 1.22306 D18 0.84617 0.00007 0.00000 -0.00728 -0.00724 0.83893 D19 0.00404 -0.00021 0.00000 0.02790 0.02788 0.03192 D20 2.64933 -0.00008 0.00000 0.01532 0.01540 2.66474 D21 -1.83415 -0.00048 0.00000 0.01347 0.01353 -1.82062 D22 -2.61134 -0.00047 0.00000 0.01561 0.01552 -2.59582 D23 0.03395 -0.00034 0.00000 0.00303 0.00305 0.03700 D24 1.83365 -0.00075 0.00000 0.00117 0.00118 1.83483 D25 1.83422 0.00037 0.00000 0.06021 0.06035 1.89457 D26 -1.80368 0.00050 0.00000 0.04764 0.04787 -1.75580 D27 -0.00398 0.00010 0.00000 0.04578 0.04600 0.04202 D28 1.84209 0.00012 0.00000 0.07614 0.07590 1.91799 D29 -1.79581 0.00025 0.00000 0.06357 0.06343 -1.73238 D30 0.00389 -0.00016 0.00000 0.06171 0.06155 0.06544 D31 2.96969 0.00020 0.00000 -0.02457 -0.02435 2.94533 D32 0.86010 0.00022 0.00000 -0.02245 -0.02210 0.83800 D33 1.01647 0.00027 0.00000 -0.03318 -0.03282 0.98365 D34 -1.09311 0.00029 0.00000 -0.03106 -0.03057 -1.12368 D35 -1.22313 0.00025 0.00000 -0.02241 -0.02259 -1.24572 D36 2.95048 0.00027 0.00000 -0.02030 -0.02034 2.93013 D37 1.20183 -0.00012 0.00000 -0.04238 -0.04244 1.15938 D38 -2.96731 -0.00027 0.00000 -0.05466 -0.05463 -3.02194 D39 -0.85533 -0.00061 0.00000 -0.05681 -0.05676 -0.91209 D40 -3.12591 0.00017 0.00000 -0.03687 -0.03705 3.12023 D41 -1.01186 0.00002 0.00000 -0.04915 -0.04924 -1.06109 D42 1.10012 -0.00032 0.00000 -0.05130 -0.05137 1.04875 D43 -0.89454 0.00019 0.00000 -0.03876 -0.03885 -0.93339 D44 1.21951 0.00005 0.00000 -0.05104 -0.05104 1.16848 D45 -2.95169 -0.00029 0.00000 -0.05319 -0.05317 -3.00486 D46 1.18747 0.00044 0.00000 0.01816 0.01793 1.20540 D47 -1.74452 0.00096 0.00000 0.04227 0.04216 -1.70236 D48 2.97568 -0.00043 0.00000 -0.00606 -0.00626 2.96942 D49 0.04369 0.00010 0.00000 0.01804 0.01798 0.06167 D50 -0.58926 -0.00060 0.00000 -0.02834 -0.02832 -0.61759 D51 2.76193 -0.00008 0.00000 -0.00423 -0.00409 2.75785 D52 -1.17958 0.00038 0.00000 0.00131 0.00164 -1.17794 D53 1.01780 0.00026 0.00000 0.00447 0.00476 1.02256 D54 3.01194 0.00025 0.00000 0.00428 0.00456 3.01650 D55 -2.98817 0.00012 0.00000 -0.00762 -0.00771 -2.99588 D56 -0.79079 0.00000 0.00000 -0.00447 -0.00459 -0.79538 D57 1.20334 0.00000 0.00000 -0.00466 -0.00479 1.19856 D58 0.56050 0.00032 0.00000 0.01694 0.01689 0.57739 D59 2.75788 0.00021 0.00000 0.02010 0.02001 2.77789 D60 -1.53117 0.00020 0.00000 0.01991 0.01981 -1.51136 D61 -1.18301 -0.00077 0.00000 0.00238 0.00268 -1.18033 D62 1.73908 -0.00102 0.00000 -0.00569 -0.00547 1.73361 D63 -2.97463 0.00024 0.00000 0.01401 0.01413 -2.96051 D64 -0.05254 -0.00001 0.00000 0.00593 0.00598 -0.04657 D65 0.60277 0.00036 0.00000 0.00739 0.00739 0.61016 D66 -2.75833 0.00011 0.00000 -0.00068 -0.00076 -2.75909 D67 1.18060 -0.00019 0.00000 -0.02806 -0.02808 1.15253 D68 -1.01443 -0.00015 0.00000 -0.03173 -0.03169 -1.04612 D69 -3.01088 0.00002 0.00000 -0.03238 -0.03238 -3.04325 D70 2.99528 -0.00047 0.00000 -0.02627 -0.02634 2.96894 D71 0.80025 -0.00043 0.00000 -0.02994 -0.02996 0.77030 D72 -1.19620 -0.00026 0.00000 -0.03059 -0.03064 -1.22684 D73 -0.56753 -0.00041 0.00000 -0.01766 -0.01769 -0.58522 D74 -2.76256 -0.00037 0.00000 -0.02133 -0.02130 -2.78387 D75 1.52418 -0.00020 0.00000 -0.02198 -0.02199 1.50218 D76 -0.00852 0.00017 0.00000 0.01700 0.01708 0.00856 D77 -2.93138 0.00039 0.00000 0.02499 0.02514 -2.90624 D78 2.92414 -0.00030 0.00000 -0.00694 -0.00698 2.91716 D79 0.00128 -0.00008 0.00000 0.00105 0.00108 0.00236 D80 0.00287 -0.00005 0.00000 0.00377 0.00381 0.00669 D81 2.19295 0.00011 0.00000 0.00633 0.00631 2.19926 D82 -2.06357 -0.00002 0.00000 0.00729 0.00731 -2.05626 D83 -2.18766 -0.00016 0.00000 -0.00309 -0.00305 -2.19071 D84 0.00242 0.00000 0.00000 -0.00054 -0.00055 0.00187 D85 2.02908 -0.00013 0.00000 0.00042 0.00045 2.02953 D86 2.06869 -0.00003 0.00000 -0.00149 -0.00145 2.06724 D87 -2.02442 0.00013 0.00000 0.00106 0.00105 -2.02337 D88 0.00225 0.00000 0.00000 0.00202 0.00204 0.00429 Item Value Threshold Converged? Maximum Force 0.002153 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.228707 0.001800 NO RMS Displacement 0.040857 0.001200 NO Predicted change in Energy=-3.079951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408152 -1.156604 -0.291582 2 8 0 -1.992021 -0.008953 0.337460 3 6 0 -1.359728 1.164398 -0.193521 4 6 0 -0.254267 0.720100 -1.064259 5 6 0 -0.267444 -0.686090 -1.101863 6 1 0 0.090883 1.369456 -1.852963 7 1 0 0.095697 -1.297895 -1.911681 8 8 0 -1.844534 -2.281987 -0.097229 9 8 0 -1.742182 2.284825 0.111639 10 6 0 1.435904 -1.407304 0.213164 11 6 0 1.558172 1.334350 0.243520 12 1 0 1.469788 2.413486 0.142524 13 1 0 1.270867 -2.475009 0.092841 14 6 0 2.419863 -0.772627 -0.552324 15 6 0 2.477811 0.632942 -0.539859 16 6 0 1.029387 -0.809726 1.550530 17 6 0 1.104071 0.750409 1.569333 18 1 0 0.156707 1.193991 1.886929 19 1 0 1.842958 1.064201 2.319904 20 1 0 0.042351 -1.166013 1.856933 21 1 0 1.730073 -1.212621 2.294846 22 1 0 2.974373 -1.330466 -1.301575 23 1 0 3.075387 1.155893 -1.281234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433074 0.000000 3 C 2.323577 1.434742 0.000000 4 C 2.334631 2.348643 1.475680 0.000000 5 C 1.476196 2.346131 2.332911 1.406755 0.000000 6 H 3.326560 3.322116 2.213610 1.078353 2.217616 7 H 2.215005 3.328449 3.336649 2.216507 1.077953 8 O 1.222575 2.318920 3.481649 3.532227 2.458331 9 O 3.481034 2.318368 1.222599 2.458656 3.531823 10 C 2.899358 3.704255 3.820288 3.002388 2.269546 11 C 3.910277 3.796993 2.955339 2.317870 3.037286 12 H 4.606140 4.229696 3.111159 2.701156 3.764816 13 H 3.010500 4.097280 4.499701 3.724733 2.644607 14 C 3.856050 4.565044 4.262172 3.105041 2.744285 15 C 4.285420 4.600121 3.889615 2.783315 3.097115 16 C 3.074947 3.352862 3.556227 3.290176 2.955037 17 C 3.662099 3.417590 3.057670 2.963412 3.328644 18 H 3.566510 2.909460 2.574630 3.017115 3.556330 19 H 4.724569 4.448462 4.072413 3.996163 4.384724 20 H 2.592328 2.790387 3.406025 3.489810 3.013432 21 H 4.067088 4.374261 4.624831 4.353918 3.975543 22 H 4.500760 5.394247 5.122164 3.832134 3.311266 23 H 5.140931 5.445700 4.566556 3.365053 3.820941 6 7 8 9 10 6 H 0.000000 7 H 2.668002 0.000000 8 O 4.490154 2.832873 0.000000 9 O 2.838606 4.506385 4.572731 0.000000 10 C 3.713268 2.514576 3.409207 4.872612 0.000000 11 C 2.559181 3.703031 4.977189 3.437023 2.744546 12 H 2.640710 4.458950 5.752363 3.214694 3.821592 13 H 4.467486 2.604751 3.127157 5.633367 1.087065 14 C 3.421160 2.743265 4.546467 5.206868 1.398914 15 C 2.822078 3.359240 5.232151 4.578374 2.411476 16 C 4.148902 3.618976 3.625202 4.396390 1.520165 17 C 3.622414 4.162911 4.546111 3.546894 2.570025 18 H 3.744585 4.543419 4.474849 2.819104 3.347323 19 H 4.536052 5.151575 5.535080 4.384015 3.272977 20 H 4.493806 3.771298 2.936747 4.258978 2.168453 21 H 5.153483 4.513681 4.432085 5.390275 2.111359 22 H 3.988499 2.942799 5.057441 6.108468 2.160376 23 H 3.046268 3.911149 6.117721 5.140384 3.389853 11 12 13 14 15 11 C 0.000000 12 H 1.087449 0.000000 13 H 3.823148 4.892792 0.000000 14 C 2.411479 3.396582 2.152797 0.000000 15 C 1.396922 2.156871 3.393579 1.406818 0.000000 16 C 2.566116 3.544788 2.226283 2.521268 2.923858 17 C 1.518215 2.221567 3.551220 2.924444 2.519852 18 H 2.164394 2.500860 4.233398 3.865154 3.404644 19 H 2.113163 2.588592 4.220557 3.457809 2.960957 20 H 3.339556 4.217771 2.516890 3.407614 3.861647 21 H 3.274836 4.224795 2.579402 2.962394 3.464213 22 H 3.390308 4.285600 2.481191 1.086298 2.163736 23 H 2.158393 2.487282 4.281100 2.163379 1.086375 16 17 18 19 20 16 C 0.000000 17 C 1.562034 0.000000 18 H 2.211248 1.093221 0.000000 19 H 2.182988 1.098989 1.745783 0.000000 20 H 1.093190 2.209669 2.362964 2.903513 0.000000 21 H 1.098768 2.184430 2.904077 2.279757 1.744232 22 H 3.491223 4.008763 4.947594 4.486607 4.312768 23 H 4.008573 3.489446 4.307830 3.807293 4.943545 21 22 23 21 H 0.000000 22 H 3.807416 0.000000 23 H 4.495339 2.488493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.533006 -1.127367 -0.183477 2 8 0 -2.060555 0.061385 0.418404 3 6 0 -1.444887 1.194380 -0.210692 4 6 0 -0.401310 0.686216 -1.121926 5 6 0 -0.437235 -0.719586 -1.084675 6 1 0 -0.095603 1.287789 -1.963055 7 1 0 -0.133226 -1.378705 -1.881621 8 8 0 -1.973031 -2.233308 0.095737 9 8 0 -1.791616 2.335664 0.057634 10 6 0 1.332635 -1.402069 0.161366 11 6 0 1.496437 1.334900 0.040092 12 1 0 1.417767 2.408784 -0.111994 13 1 0 1.145021 -2.471466 0.107521 14 6 0 2.277094 -0.825280 -0.694363 15 6 0 2.356156 0.577810 -0.759339 16 6 0 1.017378 -0.729166 1.487533 17 6 0 1.115781 0.828290 1.419739 18 1 0 0.196163 1.304395 1.770109 19 1 0 1.903661 1.167245 2.106857 20 1 0 0.045837 -1.051614 1.871196 21 1 0 1.756314 -1.105477 2.208404 22 1 0 2.776582 -1.430781 -1.445312 23 1 0 2.914843 1.051133 -1.561863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1689359 0.8505847 0.6509208 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.3331610904 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490715777 A.U. after 14 cycles Convg = 0.6256D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000361293 -0.000297152 0.001265113 2 8 -0.000412694 -0.000408559 0.000274026 3 6 0.000301310 0.000134701 -0.000489945 4 6 -0.001255330 0.000219622 -0.000042568 5 6 -0.000041585 0.000275778 -0.000544690 6 1 0.000749830 0.000066269 0.000507557 7 1 -0.001410176 0.000200423 -0.000762757 8 8 0.000379227 -0.000063825 0.000237737 9 8 0.000153153 0.000374546 0.000272952 10 6 0.001251672 0.000090876 -0.001000905 11 6 -0.000116500 -0.000101002 -0.000637747 12 1 0.000191406 -0.000399313 -0.000364151 13 1 -0.000222436 -0.000027132 0.000482578 14 6 0.000904282 0.001447786 0.001972488 15 6 0.000478268 -0.000935386 0.000910069 16 6 0.000008106 -0.000580235 -0.000639008 17 6 0.000152845 -0.000370445 -0.000485391 18 1 -0.000474550 0.000168930 -0.000265914 19 1 -0.000049280 0.000187118 0.000024869 20 1 -0.000670784 -0.000079322 -0.000468193 21 1 0.000013036 0.000126480 0.000122544 22 1 -0.000137197 0.000054920 -0.000158509 23 1 -0.000153893 -0.000085078 -0.000210155 ------------------------------------------------------------------- Cartesian Forces: Max 0.001972488 RMS 0.000579185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001667897 RMS 0.000463050 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 11 12 13 Eigenvalues --- -0.03966 -0.00488 0.00180 0.00327 0.00497 Eigenvalues --- 0.00905 0.01301 0.01451 0.01581 0.01920 Eigenvalues --- 0.02092 0.02242 0.02403 0.02784 0.03004 Eigenvalues --- 0.03121 0.03250 0.03582 0.03791 0.04020 Eigenvalues --- 0.04141 0.04270 0.04301 0.05236 0.05511 Eigenvalues --- 0.06357 0.06825 0.07189 0.07374 0.08150 Eigenvalues --- 0.08347 0.10430 0.10554 0.10741 0.11287 Eigenvalues --- 0.13463 0.14261 0.15341 0.17779 0.21220 Eigenvalues --- 0.22087 0.22206 0.22925 0.23322 0.24201 Eigenvalues --- 0.25559 0.28250 0.28684 0.28823 0.29237 Eigenvalues --- 0.29335 0.29391 0.29508 0.29840 0.30073 Eigenvalues --- 0.30412 0.33216 0.34802 0.34892 0.37071 Eigenvalues --- 0.53386 0.83956 0.849201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00715 -0.01124 0.00278 -0.00106 -0.00551 R6 R7 R8 R9 R10 1 0.00297 -0.06503 -0.00013 0.46272 0.21327 R11 R12 R13 R14 R15 1 -0.00097 0.63275 0.00223 -0.05759 -0.00774 R16 R17 R18 R19 R20 1 -0.01416 -0.05964 -0.00708 0.05122 0.00011 R21 R22 R23 R24 R25 1 0.00063 0.00815 -0.00149 0.00238 -0.00107 R26 A1 A2 A3 A4 1 0.00236 -0.00508 0.00051 0.00470 -0.01149 A5 A6 A7 A8 A9 1 -0.00485 0.00397 0.00073 0.01009 0.01283 A10 A11 A12 A13 A14 1 -0.03555 -0.03256 0.03278 -0.01963 -0.03271 A15 A16 A17 A18 A19 1 -0.05223 -0.03762 0.01150 0.01480 -0.01992 A20 A21 A22 A23 A24 1 0.03607 -0.02852 -0.07037 -0.02550 -0.06918 A25 A26 A27 A28 A29 1 -0.03229 0.00700 0.01302 0.03515 -0.04152 A30 A31 A32 A33 A34 1 0.00612 0.01546 0.01326 0.03467 0.01595 A35 A36 A37 A38 A39 1 -0.00336 -0.01690 0.00775 -0.00098 -0.01269 A40 A41 A42 A43 A44 1 0.00855 0.00687 -0.00676 0.00378 -0.00877 A45 A46 A47 A48 A49 1 -0.00568 0.00946 0.00769 -0.00761 0.00177 A50 A51 D1 D2 D3 1 -0.00678 -0.00649 -0.00253 0.00258 0.00467 D4 D5 D6 D7 D8 1 -0.12202 -0.03138 -0.00101 -0.12769 -0.03705 D9 D10 D11 D12 D13 1 -0.00163 0.00548 0.00581 0.11793 0.03905 D14 D15 D16 D17 D18 1 0.05391 -0.00221 0.10990 0.03103 0.04588 D19 D20 D21 D22 D23 1 -0.00614 0.12270 0.02389 -0.11996 0.00888 D24 D25 D26 D27 D28 1 -0.08993 -0.05058 0.07827 -0.02055 -0.06342 D29 D30 D31 D32 D33 1 0.06543 -0.03339 0.02514 -0.00221 0.03440 D34 D35 D36 D37 D38 1 0.00705 0.02386 -0.00348 0.01839 0.00797 D39 D40 D41 D42 D43 1 0.02035 0.01429 0.00388 0.01625 0.01854 D44 D45 D46 D47 D48 1 0.00812 0.02050 0.03803 0.06092 -0.03109 D49 D50 D51 D52 D53 1 -0.00819 0.10968 0.13258 -0.01148 0.00585 D54 D55 D56 D57 D58 1 -0.00121 0.03194 0.04927 0.04221 -0.10275 D59 D60 D61 D62 D63 1 -0.08542 -0.09248 -0.08066 -0.11155 0.07810 D64 D65 D66 D67 D68 1 0.04721 -0.09156 -0.12244 0.05206 0.03621 D69 D70 D71 D72 D73 1 0.04425 -0.07499 -0.09084 -0.08280 0.08839 D74 D75 D76 D77 D78 1 0.07254 0.08058 -0.01000 0.01922 -0.03097 D79 D80 D81 D82 D83 1 -0.00175 0.00469 0.02387 0.01285 -0.01435 D84 D85 D86 D87 D88 1 0.00482 -0.00620 -0.00430 0.01488 0.00385 RFO step: Lambda0=1.453067290D-06 Lambda=-4.98765081D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.047 Iteration 1 RMS(Cart)= 0.04125476 RMS(Int)= 0.00068722 Iteration 2 RMS(Cart)= 0.00084160 RMS(Int)= 0.00024085 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00024085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70812 0.00034 0.00000 -0.00334 -0.00331 2.70481 R2 2.78961 0.00027 0.00000 0.00234 0.00234 2.79195 R3 2.31033 -0.00004 0.00000 0.00006 0.00006 2.31039 R4 2.71127 0.00095 0.00000 0.00472 0.00474 2.71601 R5 2.78863 -0.00013 0.00000 -0.00351 -0.00353 2.78510 R6 2.31038 0.00036 0.00000 0.00026 0.00026 2.31064 R7 2.65838 -0.00053 0.00000 -0.00213 -0.00236 2.65602 R8 2.03779 -0.00009 0.00000 -0.00045 -0.00045 2.03734 R9 4.38014 -0.00009 0.00000 0.05614 0.05534 4.43548 R10 5.10445 -0.00030 0.00000 0.03997 0.04018 5.14463 R11 2.03704 -0.00002 0.00000 -0.00023 -0.00023 2.03680 R12 4.28882 0.00074 0.00000 -0.04309 -0.04286 4.24596 R13 2.05425 0.00001 0.00000 0.00039 0.00039 2.05464 R14 2.64356 -0.00006 0.00000 -0.00173 -0.00161 2.64195 R15 2.87270 -0.00100 0.00000 0.00277 0.00283 2.87553 R16 2.05498 -0.00025 0.00000 -0.00115 -0.00078 2.05420 R17 2.63980 -0.00017 0.00000 -0.00194 -0.00210 2.63770 R18 2.86901 -0.00059 0.00000 -0.00343 -0.00328 2.86573 R19 2.65850 -0.00082 0.00000 -0.00015 -0.00020 2.65831 R20 2.05281 0.00001 0.00000 -0.00007 -0.00007 2.05274 R21 2.05295 0.00002 0.00000 0.00007 0.00007 2.05302 R22 2.95182 -0.00024 0.00000 0.00241 0.00269 2.95450 R23 2.06583 0.00050 0.00000 0.00118 0.00118 2.06701 R24 2.07637 0.00004 0.00000 -0.00033 -0.00033 2.07604 R25 2.06589 0.00040 0.00000 0.00074 0.00074 2.06663 R26 2.07679 0.00004 0.00000 0.00031 0.00031 2.07710 A1 1.87603 -0.00031 0.00000 -0.00048 -0.00059 1.87544 A2 2.11995 0.00033 0.00000 0.00243 0.00247 2.12242 A3 2.28693 -0.00003 0.00000 -0.00202 -0.00196 2.28497 A4 1.88907 -0.00004 0.00000 -0.00145 -0.00150 1.88758 A5 1.87788 -0.00019 0.00000 -0.00038 -0.00051 1.87737 A6 2.11675 0.00021 0.00000 -0.00198 -0.00192 2.11483 A7 2.28834 -0.00003 0.00000 0.00236 0.00243 2.29077 A8 1.88569 0.00018 0.00000 0.00128 0.00131 1.88700 A9 2.08293 0.00033 0.00000 0.00534 0.00524 2.08816 A10 1.74473 -0.00056 0.00000 0.00065 0.00079 1.74552 A11 1.59657 -0.00021 0.00000 0.02539 0.02580 1.62237 A12 2.19614 -0.00034 0.00000 0.00166 0.00166 2.19781 A13 1.86221 0.00012 0.00000 -0.00836 -0.00864 1.85357 A14 2.27127 0.00007 0.00000 -0.01300 -0.01421 2.25706 A15 1.57361 0.00010 0.00000 -0.00745 -0.00744 1.56617 A16 1.31291 -0.00006 0.00000 -0.02388 -0.02355 1.28936 A17 1.88722 0.00038 0.00000 -0.00132 -0.00151 1.88571 A18 2.08493 0.00012 0.00000 0.00033 0.00042 2.08535 A19 1.73212 -0.00087 0.00000 -0.02870 -0.02809 1.70403 A20 2.19477 -0.00043 0.00000 -0.00001 0.00014 2.19491 A21 1.87039 -0.00015 0.00000 0.00565 0.00461 1.87500 A22 1.57289 0.00074 0.00000 0.02116 0.02138 1.59427 A23 1.70524 0.00013 0.00000 -0.00721 -0.00711 1.69813 A24 1.63751 0.00156 0.00000 0.02063 0.02068 1.65819 A25 1.75598 -0.00167 0.00000 -0.00371 -0.00402 1.75196 A26 2.08499 0.00042 0.00000 0.00688 0.00676 2.09175 A27 2.02960 -0.00026 0.00000 -0.00819 -0.00807 2.02153 A28 2.08420 -0.00017 0.00000 -0.00285 -0.00288 2.08132 A29 1.63615 0.00163 0.00000 0.01913 0.01888 1.65503 A30 1.72835 -0.00163 0.00000 -0.03185 -0.03208 1.69627 A31 2.09404 -0.00043 0.00000 -0.00543 -0.00585 2.08819 A32 2.02470 0.00060 0.00000 0.01298 0.01320 2.03790 A33 2.08691 -0.00018 0.00000 -0.00014 -0.00003 2.08689 A34 2.06851 0.00021 0.00000 -0.00291 -0.00285 2.06566 A35 2.09842 -0.00009 0.00000 0.00009 0.00000 2.09842 A36 2.09226 -0.00021 0.00000 -0.00042 -0.00053 2.09173 A37 2.07090 -0.00001 0.00000 0.00335 0.00318 2.07408 A38 2.09800 0.00008 0.00000 -0.00215 -0.00205 2.09596 A39 2.09158 -0.00012 0.00000 -0.00092 -0.00089 2.09069 A40 1.97189 0.00005 0.00000 0.00244 0.00228 1.97417 A41 1.93897 -0.00032 0.00000 -0.00170 -0.00170 1.93727 A42 1.85592 0.00016 0.00000 -0.00046 -0.00035 1.85557 A43 1.94477 0.00025 0.00000 0.00081 0.00082 1.94558 A44 1.90455 -0.00031 0.00000 -0.00271 -0.00262 1.90193 A45 1.84046 0.00016 0.00000 0.00142 0.00139 1.84185 A46 1.96920 0.00010 0.00000 -0.00358 -0.00367 1.96553 A47 1.93567 -0.00036 0.00000 -0.00198 -0.00188 1.93379 A48 1.86032 0.00009 0.00000 0.00473 0.00469 1.86501 A49 1.94693 0.00026 0.00000 0.00187 0.00173 1.94866 A50 1.90239 -0.00017 0.00000 -0.00209 -0.00190 1.90049 A51 1.84249 0.00007 0.00000 0.00152 0.00151 1.84400 D1 0.12863 -0.00023 0.00000 0.01825 0.01804 0.14667 D2 -3.03576 -0.00022 0.00000 0.01529 0.01499 -3.02077 D3 -0.09953 0.00033 0.00000 -0.02910 -0.02900 -0.12853 D4 -2.76985 0.00031 0.00000 -0.02720 -0.02722 -2.79708 D5 1.84804 -0.00007 0.00000 -0.03527 -0.03589 1.81215 D6 3.06785 0.00032 0.00000 -0.02584 -0.02564 3.04221 D7 0.39752 0.00030 0.00000 -0.02393 -0.02387 0.37366 D8 -1.26777 -0.00008 0.00000 -0.03201 -0.03253 -1.30030 D9 -0.10949 0.00000 0.00000 -0.00151 -0.00128 -0.11077 D10 3.05173 0.00030 0.00000 -0.00124 -0.00095 3.05077 D11 0.04711 0.00021 0.00000 -0.01682 -0.01701 0.03010 D12 2.71388 0.00040 0.00000 -0.00123 -0.00122 2.71266 D13 -1.89628 0.00026 0.00000 -0.00832 -0.00826 -1.90454 D14 -2.28040 0.00017 0.00000 -0.01487 -0.01419 -2.29459 D15 -3.11675 -0.00012 0.00000 -0.01720 -0.01746 -3.13420 D16 -0.44997 0.00007 0.00000 -0.00160 -0.00167 -0.45164 D17 1.22306 -0.00007 0.00000 -0.00869 -0.00871 1.21435 D18 0.83893 -0.00016 0.00000 -0.01524 -0.01464 0.82429 D19 0.03192 -0.00033 0.00000 0.02786 0.02790 0.05982 D20 2.66474 -0.00009 0.00000 0.02588 0.02603 2.69076 D21 -1.82062 0.00055 0.00000 0.05845 0.05830 -1.76232 D22 -2.59582 -0.00078 0.00000 0.00972 0.00963 -2.58619 D23 0.03700 -0.00055 0.00000 0.00774 0.00776 0.04476 D24 1.83483 0.00010 0.00000 0.04031 0.04003 1.87485 D25 1.89457 -0.00084 0.00000 0.02552 0.02561 1.92017 D26 -1.75580 -0.00061 0.00000 0.02354 0.02374 -1.73207 D27 0.04202 0.00004 0.00000 0.05612 0.05601 0.09803 D28 1.91799 -0.00041 0.00000 0.05783 0.05752 1.97551 D29 -1.73238 -0.00018 0.00000 0.05585 0.05565 -1.67673 D30 0.06544 0.00047 0.00000 0.08842 0.08792 0.15336 D31 2.94533 -0.00072 0.00000 -0.06134 -0.06147 2.88386 D32 0.83800 -0.00062 0.00000 -0.06004 -0.05990 0.77810 D33 0.98365 -0.00072 0.00000 -0.06037 -0.06051 0.92315 D34 -1.12368 -0.00062 0.00000 -0.05907 -0.05894 -1.18262 D35 -1.24572 -0.00042 0.00000 -0.05734 -0.05756 -1.30328 D36 2.93013 -0.00032 0.00000 -0.05604 -0.05599 2.87415 D37 1.15938 -0.00002 0.00000 -0.04363 -0.04367 1.11571 D38 -3.02194 0.00073 0.00000 -0.03369 -0.03384 -3.05578 D39 -0.91209 0.00064 0.00000 -0.03201 -0.03222 -0.94431 D40 3.12023 0.00000 0.00000 -0.05486 -0.05512 3.06511 D41 -1.06109 0.00076 0.00000 -0.04492 -0.04529 -1.10638 D42 1.04875 0.00066 0.00000 -0.04324 -0.04366 1.00509 D43 -0.93339 -0.00020 0.00000 -0.04520 -0.04510 -0.97849 D44 1.16848 0.00055 0.00000 -0.03526 -0.03527 1.13321 D45 -3.00486 0.00046 0.00000 -0.03359 -0.03364 -3.03851 D46 1.20540 -0.00115 0.00000 -0.00499 -0.00539 1.20000 D47 -1.70236 -0.00072 0.00000 0.01057 0.01032 -1.69204 D48 2.96942 -0.00001 0.00000 0.00000 -0.00008 2.96935 D49 0.06167 0.00043 0.00000 0.01556 0.01564 0.07731 D50 -0.61759 -0.00010 0.00000 -0.01242 -0.01247 -0.63005 D51 2.75785 0.00033 0.00000 0.00315 0.00324 2.76109 D52 -1.17794 -0.00086 0.00000 -0.02665 -0.02646 -1.20440 D53 1.02256 -0.00074 0.00000 -0.02501 -0.02494 0.99762 D54 3.01650 -0.00061 0.00000 -0.02443 -0.02433 2.99217 D55 -2.99588 -0.00001 0.00000 -0.01362 -0.01353 -3.00940 D56 -0.79538 0.00011 0.00000 -0.01198 -0.01200 -0.80738 D57 1.19856 0.00024 0.00000 -0.01140 -0.01140 1.18716 D58 0.57739 -0.00008 0.00000 -0.00530 -0.00526 0.57213 D59 2.77789 0.00004 0.00000 -0.00366 -0.00374 2.77415 D60 -1.51136 0.00017 0.00000 -0.00308 -0.00313 -1.51449 D61 -1.18033 0.00082 0.00000 0.01974 0.02019 -1.16013 D62 1.73361 0.00057 0.00000 0.02102 0.02129 1.75491 D63 -2.96051 -0.00002 0.00000 0.01655 0.01682 -2.94368 D64 -0.04657 -0.00028 0.00000 0.01783 0.01792 -0.02864 D65 0.61016 -0.00014 0.00000 -0.00602 -0.00598 0.60417 D66 -2.75909 -0.00040 0.00000 -0.00474 -0.00488 -2.76397 D67 1.15253 0.00088 0.00000 -0.00748 -0.00788 1.14464 D68 -1.04612 0.00073 0.00000 -0.00562 -0.00586 -1.05198 D69 -3.04325 0.00079 0.00000 -0.00906 -0.00930 -3.05256 D70 2.96894 0.00011 0.00000 -0.02825 -0.02854 2.94040 D71 0.77030 -0.00004 0.00000 -0.02639 -0.02652 0.74378 D72 -1.22684 0.00002 0.00000 -0.02982 -0.02996 -1.25680 D73 -0.58522 -0.00001 0.00000 -0.01080 -0.01081 -0.59604 D74 -2.78387 -0.00016 0.00000 -0.00894 -0.00879 -2.79266 D75 1.50218 -0.00011 0.00000 -0.01237 -0.01223 1.48995 D76 0.00856 0.00015 0.00000 0.01962 0.01964 0.02820 D77 -2.90624 0.00038 0.00000 0.01851 0.01870 -2.88754 D78 2.91716 -0.00027 0.00000 0.00418 0.00406 2.92122 D79 0.00236 -0.00004 0.00000 0.00307 0.00312 0.00548 D80 0.00669 0.00007 0.00000 0.01568 0.01558 0.02227 D81 2.19926 -0.00011 0.00000 0.01171 0.01157 2.21083 D82 -2.05626 0.00001 0.00000 0.01337 0.01325 -2.04301 D83 -2.19071 0.00026 0.00000 0.01537 0.01540 -2.17531 D84 0.00187 0.00007 0.00000 0.01140 0.01138 0.01325 D85 2.02953 0.00020 0.00000 0.01306 0.01306 2.04260 D86 2.06724 0.00010 0.00000 0.01481 0.01482 2.08205 D87 -2.02337 -0.00009 0.00000 0.01085 0.01080 -2.01258 D88 0.00429 0.00004 0.00000 0.01251 0.01248 0.01677 Item Value Threshold Converged? Maximum Force 0.001668 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.203686 0.001800 NO RMS Displacement 0.041311 0.001200 NO Predicted change in Energy=-4.517273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383784 -1.190181 -0.307135 2 8 0 -1.961444 -0.073792 0.377462 3 6 0 -1.358796 1.126220 -0.134856 4 6 0 -0.276504 0.724310 -1.050953 5 6 0 -0.258393 -0.679535 -1.116797 6 1 0 0.039888 1.398273 -1.830699 7 1 0 0.110859 -1.266681 -1.941798 8 8 0 -1.807537 -2.326388 -0.151465 9 8 0 -1.746792 2.230316 0.219425 10 6 0 1.410304 -1.393924 0.207402 11 6 0 1.591623 1.344105 0.227756 12 1 0 1.516574 2.420688 0.097416 13 1 0 1.224517 -2.459880 0.100730 14 6 0 2.425669 -0.786618 -0.537441 15 6 0 2.504655 0.617876 -0.538569 16 6 0 0.990810 -0.777414 1.533826 17 6 0 1.110823 0.781331 1.551321 18 1 0 0.173606 1.254755 1.857072 19 1 0 1.851411 1.072732 2.309446 20 1 0 -0.013360 -1.104919 1.818102 21 1 0 1.663238 -1.195980 2.295105 22 1 0 2.981282 -1.359935 -1.274035 23 1 0 3.117312 1.123394 -1.279779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431324 0.000000 3 C 2.322932 1.437248 0.000000 4 C 2.333369 2.348693 1.473812 0.000000 5 C 1.477436 2.345233 2.331490 1.405505 0.000000 6 H 3.323880 3.323895 2.214997 1.078116 2.217185 7 H 2.216288 3.331124 3.339296 2.215333 1.077829 8 O 1.222607 2.318974 3.481687 3.529859 2.458423 9 O 3.479776 2.319476 1.222737 2.458386 3.531013 10 C 2.848366 3.624963 3.759811 2.985916 2.246865 11 C 3.944840 3.828463 2.980593 2.347156 3.053768 12 H 4.649098 4.289227 3.161859 2.722421 3.773089 13 H 2.929458 3.990031 4.425960 3.703850 2.617446 14 C 3.837686 4.537833 4.259484 3.138206 2.747964 15 C 4.294483 4.611242 3.917607 2.829966 3.106775 16 C 3.032855 3.247778 3.453834 3.246897 2.931875 17 C 3.682904 3.398235 3.010176 2.949534 3.335825 18 H 3.617592 2.917657 2.516457 2.990080 3.573793 19 H 4.736428 4.425487 4.035207 3.992705 4.388718 20 H 2.530211 2.633192 3.256106 3.412741 2.975672 21 H 4.006998 4.251468 4.519957 4.318126 3.949741 22 H 4.474094 5.367695 5.129812 3.873888 3.314085 23 H 5.153497 5.474802 4.620216 3.424852 3.830469 6 7 8 9 10 6 H 0.000000 7 H 2.668212 0.000000 8 O 4.483961 2.829932 0.000000 9 O 2.843858 4.511179 4.572177 0.000000 10 C 3.718637 2.514719 3.369388 4.806508 0.000000 11 C 2.578383 3.703489 5.017033 3.454049 2.744102 12 H 2.635064 4.441972 5.800551 3.271190 3.817677 13 H 4.474272 2.614552 3.045452 5.553441 1.087271 14 C 3.483995 2.749732 4.521051 5.204246 1.398062 15 C 2.890276 3.354231 5.235794 4.609698 2.408613 16 C 4.117997 3.618517 3.615283 4.274173 1.521664 17 C 3.600775 4.170871 4.590667 3.469793 2.574401 18 H 3.692985 4.559933 4.558918 2.705834 3.356536 19 H 4.530827 5.155138 5.567584 4.319172 3.270712 20 H 4.425218 3.765428 2.930914 4.084648 2.169032 21 H 5.136893 4.512896 4.394293 5.260823 2.112265 22 H 4.070551 2.948548 5.012683 6.121683 2.159579 23 H 3.138409 3.897369 6.117861 5.208876 3.385627 11 12 13 14 15 11 C 0.000000 12 H 1.087038 0.000000 13 H 3.823769 4.889300 0.000000 14 C 2.412705 3.393569 2.156347 0.000000 15 C 1.395811 2.151955 3.394118 1.406714 0.000000 16 C 2.562740 3.545075 2.222403 2.519733 2.921195 17 C 1.516478 2.228444 3.552828 2.924075 2.517364 18 H 2.161811 2.501870 4.241187 3.869456 3.402719 19 H 2.115317 2.611930 4.213166 3.448438 2.957163 20 H 3.332100 4.210863 2.513489 3.405696 3.855168 21 H 3.275835 4.234576 2.570058 2.961789 3.468107 22 H 3.390923 4.280112 2.487184 1.086263 2.163289 23 H 2.156178 2.478306 4.281160 2.162772 1.086411 16 17 18 19 20 16 C 0.000000 17 C 1.563456 0.000000 18 H 2.214050 1.093613 0.000000 19 H 2.182947 1.099153 1.747227 0.000000 20 H 1.093814 2.211990 2.367390 2.908771 0.000000 21 H 1.098591 2.183607 2.901203 2.276547 1.745510 22 H 3.490759 4.008276 4.952119 4.476138 4.312103 23 H 4.006427 3.486851 4.303777 3.806259 4.935925 21 22 23 21 H 0.000000 22 H 3.808265 0.000000 23 H 4.502624 2.487059 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.559238 -1.095850 -0.177784 2 8 0 -2.038454 0.113250 0.419808 3 6 0 -1.395209 1.220636 -0.232583 4 6 0 -0.383961 0.668932 -1.151887 5 6 0 -0.448300 -0.733348 -1.081789 6 1 0 -0.069056 1.245776 -2.006533 7 1 0 -0.154017 -1.417123 -1.861254 8 8 0 -2.038145 -2.184386 0.105949 9 8 0 -1.702336 2.374801 0.029450 10 6 0 1.240956 -1.419786 0.231078 11 6 0 1.577125 1.291807 -0.022591 12 1 0 1.556529 2.353844 -0.253471 13 1 0 0.990321 -2.477760 0.236703 14 6 0 2.250835 -0.948423 -0.613042 15 6 0 2.408719 0.442273 -0.754052 16 6 0 0.923043 -0.656447 1.508461 17 6 0 1.131456 0.886784 1.369185 18 1 0 0.238701 1.443111 1.668311 19 1 0 1.923904 1.202827 2.062209 20 1 0 -0.082692 -0.893934 1.866968 21 1 0 1.607656 -1.041433 2.276571 22 1 0 2.736109 -1.621452 -1.314118 23 1 0 3.011466 0.837345 -1.567012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1740141 0.8571827 0.6537298 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.8666407087 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490566393 A.U. after 14 cycles Convg = 0.5352D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026838 -0.000753332 0.000933026 2 8 -0.001025640 -0.000269774 -0.000642426 3 6 -0.000149688 0.000360554 -0.001088309 4 6 -0.000277704 0.000294383 -0.000603120 5 6 -0.000521223 0.000125137 -0.000258435 6 1 0.001285808 0.000324266 0.000641632 7 1 -0.001480685 0.000167225 -0.001036733 8 8 0.000449508 0.000114797 0.000385383 9 8 0.000080828 0.000192116 0.000112521 10 6 0.000608181 -0.000887369 0.001437953 11 6 0.000035424 -0.000446850 -0.001190262 12 1 0.000096744 -0.000096081 0.000803975 13 1 0.000405056 0.000015401 -0.000019511 14 6 0.000006570 0.001332544 0.000077997 15 6 -0.000441108 0.000105840 0.000135693 16 6 0.000103055 -0.000562718 0.000058421 17 6 0.000186286 -0.000542730 0.000383735 18 1 0.000244458 -0.000089976 0.000167964 19 1 -0.000066033 0.000310893 -0.000109463 20 1 0.000397609 0.000381846 -0.000049461 21 1 -0.000075696 0.000068220 0.000069360 22 1 0.000140978 0.000025645 -0.000029611 23 1 -0.000029566 -0.000170036 -0.000180331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001480685 RMS 0.000540795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001951843 RMS 0.000324359 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 12 13 14 Eigenvalues --- -0.03950 -0.00172 0.00202 0.00337 0.00538 Eigenvalues --- 0.00951 0.01301 0.01446 0.01577 0.01958 Eigenvalues --- 0.02095 0.02242 0.02417 0.02783 0.03005 Eigenvalues --- 0.03120 0.03311 0.03618 0.03830 0.04021 Eigenvalues --- 0.04154 0.04269 0.04305 0.05246 0.05735 Eigenvalues --- 0.06323 0.06962 0.07188 0.07496 0.08138 Eigenvalues --- 0.08348 0.10432 0.10594 0.10701 0.11273 Eigenvalues --- 0.13447 0.14327 0.15336 0.17775 0.21215 Eigenvalues --- 0.22087 0.22198 0.22927 0.23344 0.24203 Eigenvalues --- 0.25542 0.28239 0.28684 0.28847 0.29240 Eigenvalues --- 0.29335 0.29389 0.29508 0.29839 0.30068 Eigenvalues --- 0.30407 0.33211 0.34801 0.34892 0.37050 Eigenvalues --- 0.53378 0.83954 0.849201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00620 -0.01035 0.00279 -0.00047 -0.00651 R6 R7 R8 R9 R10 1 0.00302 -0.06462 -0.00026 0.47375 0.22122 R11 R12 R13 R14 R15 1 -0.00105 0.62083 0.00232 -0.05734 -0.00817 R16 R17 R18 R19 R20 1 -0.01441 -0.06087 -0.00663 0.05019 0.00009 R21 R22 R23 R24 R25 1 0.00064 0.00917 -0.00113 0.00232 -0.00085 R26 A1 A2 A3 A4 1 0.00244 -0.00444 0.00072 0.00385 -0.01194 A5 A6 A7 A8 A9 1 -0.00506 0.00356 0.00135 0.01109 0.01334 A10 A11 A12 A13 A14 1 -0.03681 -0.02715 0.03110 -0.02098 -0.03498 A15 A16 A17 A18 A19 1 -0.05292 -0.04312 0.00984 0.01446 -0.02439 A20 A21 A22 A23 A24 1 0.03807 -0.02689 -0.06780 -0.02747 -0.06370 A25 A26 A27 A28 A29 1 -0.03361 0.00853 0.01207 0.03491 -0.03687 A30 A31 A32 A33 A34 1 -0.00138 0.01128 0.01633 0.03419 0.01625 A35 A36 A37 A38 A39 1 -0.00406 -0.01770 0.00811 -0.00137 -0.01272 A40 A41 A42 A43 A44 1 0.00772 0.00676 -0.00634 0.00481 -0.00943 A45 A46 A47 A48 A49 1 -0.00553 0.00977 0.00705 -0.00707 0.00183 A50 A51 D1 D2 D3 1 -0.00749 -0.00595 0.00230 0.00695 -0.00258 D4 D5 D6 D7 D8 1 -0.12930 -0.03891 -0.00774 -0.13445 -0.04407 D9 D10 D11 D12 D13 1 -0.00289 0.00415 0.00243 0.11803 0.03735 D14 D15 D16 D17 D18 1 0.05085 -0.00557 0.11004 0.02935 0.04285 D19 D20 D21 D22 D23 1 0.00038 0.12830 0.03509 -0.11799 0.00993 D24 D25 D26 D27 D28 1 -0.08327 -0.04559 0.08232 -0.01088 -0.05031 D29 D30 D31 D32 D33 1 0.07761 -0.01560 0.01188 -0.01559 0.02058 D34 D35 D36 D37 D38 1 -0.00690 0.01127 -0.01620 0.00811 -0.00094 D39 D40 D41 D42 D43 1 0.01122 0.00198 -0.00707 0.00510 0.00740 D44 D45 D46 D47 D48 1 -0.00165 0.01051 0.03673 0.06388 -0.03210 D49 D50 D51 D52 D53 1 -0.00495 0.10611 0.13326 -0.01762 0.00038 D54 D55 D56 D57 D58 1 -0.00631 0.02854 0.04653 0.03985 -0.10305 D59 D60 D61 D62 D63 1 -0.08506 -0.09174 -0.07587 -0.10721 0.08161 D64 D65 D66 D67 D68 1 0.05027 -0.09267 -0.12400 0.04975 0.03423 D69 D70 D71 D72 D73 1 0.04164 -0.08199 -0.09750 -0.09009 0.08607 D74 D75 D76 D77 D78 1 0.07055 0.07796 -0.00614 0.02360 -0.03120 D79 D80 D81 D82 D83 1 -0.00146 0.00759 0.02612 0.01533 -0.01155 D84 D85 D86 D87 D88 1 0.00698 -0.00381 -0.00185 0.01667 0.00588 RFO step: Lambda0=2.856913982D-05 Lambda=-1.97590269D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.125 Iteration 1 RMS(Cart)= 0.03766003 RMS(Int)= 0.00048485 Iteration 2 RMS(Cart)= 0.00063581 RMS(Int)= 0.00016826 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70481 0.00008 0.00000 0.00145 0.00151 2.70632 R2 2.79195 0.00050 0.00000 -0.00193 -0.00194 2.79001 R3 2.31039 -0.00022 0.00000 0.00032 0.00032 2.31071 R4 2.71601 0.00069 0.00000 -0.00285 -0.00282 2.71319 R5 2.78510 -0.00016 0.00000 0.00088 0.00084 2.78594 R6 2.31064 0.00018 0.00000 0.00009 0.00009 2.31073 R7 2.65602 0.00058 0.00000 0.00175 0.00151 2.65753 R8 2.03734 0.00012 0.00000 -0.00035 -0.00035 2.03699 R9 4.43548 0.00036 0.00000 -0.03025 -0.03056 4.40492 R10 5.14463 -0.00003 0.00000 -0.03312 -0.03298 5.11165 R11 2.03680 0.00020 0.00000 -0.00012 -0.00012 2.03668 R12 4.24596 0.00195 0.00000 0.02512 0.02510 4.27106 R13 2.05464 -0.00008 0.00000 -0.00002 -0.00002 2.05462 R14 2.64195 0.00040 0.00000 -0.00072 -0.00070 2.64126 R15 2.87553 -0.00019 0.00000 -0.00029 -0.00025 2.87528 R16 2.05420 -0.00019 0.00000 -0.00076 -0.00059 2.05361 R17 2.63770 -0.00074 0.00000 0.00030 0.00035 2.63805 R18 2.86573 0.00040 0.00000 0.00067 0.00071 2.86644 R19 2.65831 -0.00079 0.00000 -0.00148 -0.00140 2.65690 R20 2.05274 0.00008 0.00000 -0.00011 -0.00011 2.05263 R21 2.05302 0.00002 0.00000 -0.00008 -0.00008 2.05294 R22 2.95450 -0.00013 0.00000 0.00045 0.00055 2.95506 R23 2.06701 -0.00049 0.00000 0.00080 0.00080 2.06781 R24 2.07604 -0.00003 0.00000 0.00029 0.00029 2.07632 R25 2.06663 -0.00020 0.00000 0.00045 0.00045 2.06708 R26 2.07710 -0.00004 0.00000 -0.00022 -0.00022 2.07688 A1 1.87544 -0.00019 0.00000 0.00114 0.00102 1.87646 A2 2.12242 0.00014 0.00000 -0.00151 -0.00146 2.12096 A3 2.28497 0.00006 0.00000 0.00035 0.00041 2.28538 A4 1.88758 0.00009 0.00000 -0.00046 -0.00049 1.88709 A5 1.87737 0.00014 0.00000 0.00014 -0.00001 1.87736 A6 2.11483 0.00002 0.00000 0.00111 0.00117 2.11600 A7 2.29077 -0.00016 0.00000 -0.00136 -0.00129 2.28948 A8 1.88700 -0.00018 0.00000 -0.00024 -0.00032 1.88668 A9 2.08816 -0.00014 0.00000 0.00262 0.00270 2.09086 A10 1.74552 0.00058 0.00000 -0.02267 -0.02240 1.72312 A11 1.62237 0.00027 0.00000 -0.03505 -0.03482 1.58755 A12 2.19781 0.00029 0.00000 -0.00446 -0.00444 2.19337 A13 1.85357 0.00008 0.00000 0.00117 0.00072 1.85429 A14 2.25706 0.00009 0.00000 0.00625 0.00539 2.26245 A15 1.56617 -0.00052 0.00000 0.02248 0.02257 1.58874 A16 1.28936 -0.00032 0.00000 0.03158 0.03178 1.32114 A17 1.88571 0.00022 0.00000 -0.00003 -0.00006 1.88565 A18 2.08535 -0.00018 0.00000 0.00012 0.00006 2.08541 A19 1.70403 0.00018 0.00000 0.00178 0.00215 1.70619 A20 2.19491 -0.00009 0.00000 0.00298 0.00311 2.19802 A21 1.87500 -0.00046 0.00000 0.00317 0.00236 1.87736 A22 1.59427 0.00034 0.00000 -0.01011 -0.00979 1.58448 A23 1.69813 0.00004 0.00000 0.00063 0.00082 1.69895 A24 1.65819 -0.00057 0.00000 0.01244 0.01226 1.67044 A25 1.75196 0.00072 0.00000 -0.02041 -0.02055 1.73141 A26 2.09175 0.00010 0.00000 0.00369 0.00367 2.09542 A27 2.02153 0.00004 0.00000 -0.00036 -0.00039 2.02115 A28 2.08132 -0.00021 0.00000 -0.00023 -0.00018 2.08114 A29 1.65503 -0.00019 0.00000 0.00611 0.00601 1.66104 A30 1.69627 0.00069 0.00000 0.00218 0.00195 1.69823 A31 2.08819 0.00042 0.00000 -0.00388 -0.00398 2.08421 A32 2.03790 -0.00047 0.00000 -0.00038 -0.00025 2.03764 A33 2.08689 -0.00008 0.00000 0.00207 0.00207 2.08896 A34 2.06566 0.00028 0.00000 0.00152 0.00143 2.06709 A35 2.09842 -0.00003 0.00000 -0.00061 -0.00057 2.09785 A36 2.09173 -0.00023 0.00000 0.00030 0.00031 2.09204 A37 2.07408 -0.00002 0.00000 -0.00130 -0.00134 2.07273 A38 2.09596 0.00018 0.00000 -0.00062 -0.00060 2.09536 A39 2.09069 -0.00014 0.00000 0.00118 0.00117 2.09185 A40 1.97417 -0.00021 0.00000 -0.00177 -0.00188 1.97229 A41 1.93727 0.00024 0.00000 -0.00163 -0.00157 1.93570 A42 1.85557 0.00010 0.00000 0.00213 0.00215 1.85772 A43 1.94558 -0.00011 0.00000 0.00183 0.00178 1.94736 A44 1.90193 0.00002 0.00000 -0.00102 -0.00090 1.90103 A45 1.84185 -0.00003 0.00000 0.00065 0.00063 1.84248 A46 1.96553 0.00010 0.00000 0.00122 0.00112 1.96664 A47 1.93379 0.00009 0.00000 -0.00045 -0.00043 1.93336 A48 1.86501 -0.00021 0.00000 0.00044 0.00048 1.86549 A49 1.94866 -0.00009 0.00000 -0.00134 -0.00139 1.94728 A50 1.90049 0.00019 0.00000 0.00071 0.00082 1.90131 A51 1.84400 -0.00008 0.00000 -0.00058 -0.00059 1.84341 D1 0.14667 -0.00057 0.00000 -0.00013 -0.00030 0.14637 D2 -3.02077 -0.00027 0.00000 -0.00095 -0.00121 -3.02198 D3 -0.12853 0.00068 0.00000 0.01724 0.01737 -0.11116 D4 -2.79708 0.00077 0.00000 0.01067 0.01064 -2.78644 D5 1.81215 0.00031 0.00000 0.02139 0.02078 1.83293 D6 3.04221 0.00034 0.00000 0.01821 0.01843 3.06064 D7 0.37366 0.00043 0.00000 0.01164 0.01171 0.38536 D8 -1.30030 -0.00003 0.00000 0.02236 0.02184 -1.27846 D9 -0.11077 0.00021 0.00000 -0.01600 -0.01586 -0.12663 D10 3.05077 0.00029 0.00000 -0.01076 -0.01058 3.04019 D11 0.03010 0.00020 0.00000 0.02703 0.02696 0.05706 D12 2.71266 0.00023 0.00000 0.02164 0.02163 2.73429 D13 -1.90454 -0.00008 0.00000 0.03529 0.03548 -1.86906 D14 -2.29459 0.00003 0.00000 0.03756 0.03774 -2.25685 D15 -3.13420 0.00011 0.00000 0.02111 0.02101 -3.11320 D16 -0.45164 0.00014 0.00000 0.01572 0.01567 -0.43597 D17 1.21435 -0.00016 0.00000 0.02937 0.02952 1.24387 D18 0.82429 -0.00006 0.00000 0.03164 0.03179 0.85608 D19 0.05982 -0.00053 0.00000 -0.02696 -0.02697 0.03284 D20 2.69076 -0.00065 0.00000 -0.02093 -0.02083 2.66993 D21 -1.76232 -0.00063 0.00000 -0.03027 -0.03036 -1.79269 D22 -2.58619 -0.00041 0.00000 -0.02362 -0.02373 -2.60992 D23 0.04476 -0.00053 0.00000 -0.01759 -0.01759 0.02717 D24 1.87485 -0.00051 0.00000 -0.02693 -0.02712 1.84773 D25 1.92017 0.00008 0.00000 -0.05208 -0.05197 1.86821 D26 -1.73207 -0.00004 0.00000 -0.04605 -0.04582 -1.77789 D27 0.09803 -0.00002 0.00000 -0.05540 -0.05536 0.04267 D28 1.97551 -0.00026 0.00000 -0.07377 -0.07394 1.90157 D29 -1.67673 -0.00038 0.00000 -0.06774 -0.06779 -1.74453 D30 0.15336 -0.00036 0.00000 -0.07709 -0.07733 0.07603 D31 2.88386 0.00037 0.00000 0.03841 0.03844 2.92231 D32 0.77810 0.00037 0.00000 0.03471 0.03477 0.81287 D33 0.92315 0.00031 0.00000 0.04708 0.04711 0.97025 D34 -1.18262 0.00032 0.00000 0.04338 0.04344 -1.13918 D35 -1.30328 0.00018 0.00000 0.04341 0.04327 -1.26001 D36 2.87415 0.00018 0.00000 0.03972 0.03960 2.91374 D37 1.11571 0.00003 0.00000 0.04734 0.04739 1.16310 D38 -3.05578 0.00002 0.00000 0.05375 0.05385 -3.00193 D39 -0.94431 -0.00019 0.00000 0.05249 0.05244 -0.89187 D40 3.06511 0.00022 0.00000 0.04886 0.04881 3.11392 D41 -1.10638 0.00021 0.00000 0.05527 0.05527 -1.05111 D42 1.00509 0.00000 0.00000 0.05401 0.05386 1.05895 D43 -0.97849 0.00014 0.00000 0.04874 0.04875 -0.92974 D44 1.13321 0.00013 0.00000 0.05515 0.05520 1.18841 D45 -3.03851 -0.00009 0.00000 0.05389 0.05380 -2.98471 D46 1.20000 0.00028 0.00000 -0.01262 -0.01293 1.18707 D47 -1.69204 0.00020 0.00000 -0.01808 -0.01827 -1.71031 D48 2.96935 0.00000 0.00000 -0.00362 -0.00374 2.96561 D49 0.07731 -0.00008 0.00000 -0.00909 -0.00908 0.06823 D50 -0.63005 -0.00017 0.00000 0.00384 0.00379 -0.62626 D51 2.76109 -0.00025 0.00000 -0.00163 -0.00154 2.75955 D52 -1.20440 0.00026 0.00000 0.01179 0.01210 -1.19230 D53 0.99762 0.00014 0.00000 0.01154 0.01173 1.00936 D54 2.99217 0.00029 0.00000 0.01268 0.01289 3.00505 D55 -3.00940 -0.00019 0.00000 0.02222 0.02231 -2.98710 D56 -0.80738 -0.00030 0.00000 0.02196 0.02194 -0.78544 D57 1.18716 -0.00016 0.00000 0.02310 0.02310 1.21025 D58 0.57213 -0.00005 0.00000 0.01401 0.01405 0.58618 D59 2.77415 -0.00016 0.00000 0.01376 0.01368 2.78783 D60 -1.51449 -0.00002 0.00000 0.01490 0.01484 -1.49966 D61 -1.16013 -0.00057 0.00000 -0.00387 -0.00356 -1.16369 D62 1.75491 -0.00046 0.00000 -0.00740 -0.00722 1.74769 D63 -2.94368 -0.00037 0.00000 -0.00343 -0.00323 -2.94692 D64 -0.02864 -0.00025 0.00000 -0.00696 -0.00689 -0.03554 D65 0.60417 0.00010 0.00000 0.00271 0.00273 0.60690 D66 -2.76397 0.00022 0.00000 -0.00082 -0.00093 -2.76490 D67 1.14464 0.00000 0.00000 0.02424 0.02397 1.16862 D68 -1.05198 -0.00002 0.00000 0.02543 0.02530 -1.02668 D69 -3.05256 0.00016 0.00000 0.02610 0.02595 -3.02660 D70 2.94040 0.00009 0.00000 0.02211 0.02196 2.96236 D71 0.74378 0.00007 0.00000 0.02330 0.02328 0.76706 D72 -1.25680 0.00024 0.00000 0.02397 0.02394 -1.23287 D73 -0.59604 -0.00017 0.00000 0.01531 0.01528 -0.58076 D74 -2.79266 -0.00019 0.00000 0.01651 0.01660 -2.77605 D75 1.48995 -0.00001 0.00000 0.01718 0.01726 1.50721 D76 0.02820 0.00000 0.00000 -0.01263 -0.01263 0.01557 D77 -2.88754 -0.00016 0.00000 -0.00888 -0.00874 -2.89629 D78 2.92122 0.00011 0.00000 -0.00732 -0.00744 2.91378 D79 0.00548 -0.00006 0.00000 -0.00357 -0.00355 0.00193 D80 0.02227 -0.00002 0.00000 -0.02207 -0.02204 0.00023 D81 2.21083 0.00010 0.00000 -0.02278 -0.02284 2.18799 D82 -2.04301 0.00006 0.00000 -0.02383 -0.02386 -2.06687 D83 -2.17531 -0.00009 0.00000 -0.01996 -0.01987 -2.19518 D84 0.01325 0.00002 0.00000 -0.02067 -0.02067 -0.00742 D85 2.04260 -0.00001 0.00000 -0.02171 -0.02169 2.02090 D86 2.08205 -0.00001 0.00000 -0.02118 -0.02111 2.06094 D87 -2.01258 0.00011 0.00000 -0.02189 -0.02191 -2.03449 D88 0.01677 0.00007 0.00000 -0.02294 -0.02294 -0.00617 Item Value Threshold Converged? Maximum Force 0.001952 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.194693 0.001800 NO RMS Displacement 0.037685 0.001200 NO Predicted change in Energy=-3.165552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381436 -1.156824 -0.253647 2 8 0 -1.938425 -0.013781 0.405284 3 6 0 -1.340666 1.162888 -0.159994 4 6 0 -0.265768 0.723386 -1.068217 5 6 0 -0.271777 -0.682444 -1.104181 6 1 0 0.059784 1.371181 -1.865906 7 1 0 0.069174 -1.295723 -1.922237 8 8 0 -1.808347 -2.284129 -0.048438 9 8 0 -1.721016 2.281391 0.155424 10 6 0 1.434722 -1.405134 0.189592 11 6 0 1.568913 1.334468 0.233321 12 1 0 1.485921 2.411482 0.114477 13 1 0 1.259018 -2.471254 0.068564 14 6 0 2.442777 -0.773957 -0.544564 15 6 0 2.503459 0.630609 -0.528263 16 6 0 1.000358 -0.809209 1.520478 17 6 0 1.077211 0.752458 1.544941 18 1 0 0.120360 1.197732 1.832482 19 1 0 1.792493 1.062269 2.319716 20 1 0 0.005762 -1.167606 1.802772 21 1 0 1.685206 -1.211565 2.279642 22 1 0 3.011064 -1.331357 -1.283611 23 1 0 3.117175 1.153876 -1.256101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432123 0.000000 3 C 2.321960 1.435759 0.000000 4 C 2.333115 2.347850 1.474258 0.000000 5 C 1.476410 2.345914 2.332223 1.406303 0.000000 6 H 3.326756 3.327050 2.216931 1.077929 2.215296 7 H 2.215345 3.330343 3.337352 2.217733 1.077763 8 O 1.222775 2.318893 3.480387 3.530530 2.457851 9 O 3.479077 2.318945 1.222785 2.458134 3.531461 10 C 2.861619 3.655203 3.797332 3.000724 2.260148 11 C 3.892074 3.761485 2.941053 2.330982 3.040557 12 H 4.592391 4.206258 3.102244 2.704967 3.761251 13 H 2.967077 4.046751 4.474102 3.717925 2.630305 14 C 3.854325 4.546977 4.267752 3.138863 2.773147 15 C 4.285177 4.584439 3.898236 2.822903 3.123736 16 C 2.990201 3.242346 3.491926 3.263934 2.919457 17 C 3.595167 3.313608 2.986869 2.938202 3.300994 18 H 3.485866 2.782670 2.470986 2.964482 3.508964 19 H 4.649774 4.329281 3.996971 3.978614 4.362144 20 H 2.480583 2.657846 3.331144 3.448500 2.960200 21 H 3.978045 4.251894 4.554751 4.331108 3.944618 22 H 4.515013 5.393127 5.140169 3.873757 3.351168 23 H 5.155749 5.448184 4.590630 3.415396 3.857479 6 7 8 9 10 6 H 0.000000 7 H 2.667516 0.000000 8 O 4.489364 2.830751 0.000000 9 O 2.843501 4.507460 4.570903 0.000000 10 C 3.717990 2.517243 3.368499 4.852866 0.000000 11 C 2.585647 3.716659 4.957773 3.424378 2.743235 12 H 2.652924 4.460801 5.738249 3.209835 3.817699 13 H 4.465943 2.600171 3.075294 5.610328 1.087259 14 C 3.467883 2.793601 4.538591 5.211746 1.397692 15 C 2.882583 3.402890 5.226624 4.586796 2.408686 16 C 4.135986 3.599456 3.539167 4.338324 1.521530 17 C 3.612734 4.151205 4.481759 3.478285 2.572934 18 H 3.702948 4.507533 4.402400 2.716156 3.346872 19 H 4.540610 5.150157 5.456425 4.302925 3.279254 20 H 4.461788 3.727750 2.822160 4.194173 2.168109 21 H 5.147634 4.502713 4.333042 5.321221 2.113887 22 H 4.043864 3.010619 5.065585 6.124977 2.158848 23 H 3.125176 3.966684 6.126915 5.164473 3.386622 11 12 13 14 15 11 C 0.000000 12 H 1.086725 0.000000 13 H 3.821872 4.888222 0.000000 14 C 2.411265 3.390713 2.158247 0.000000 15 C 1.395996 2.149421 3.395055 1.405971 0.000000 16 C 2.564251 3.547600 2.222015 2.519169 2.920570 17 C 1.516856 2.228369 3.550361 2.925875 2.519366 18 H 2.162018 2.507885 4.227223 3.864134 3.402045 19 H 2.115922 2.603353 4.223513 3.463913 2.966950 20 H 3.341705 4.225054 2.505519 3.406462 3.860802 21 H 3.268523 4.225415 2.580178 2.956612 3.456513 22 H 3.389323 4.276630 2.489460 1.086203 2.162759 23 H 2.155946 2.474075 4.283579 2.162784 1.086371 16 17 18 19 20 16 C 0.000000 17 C 1.563749 0.000000 18 H 2.213495 1.093853 0.000000 19 H 2.183733 1.099039 1.746934 0.000000 20 H 1.094239 2.213849 2.368299 2.903787 0.000000 21 H 1.098743 2.183308 2.907475 2.276716 1.746388 22 H 3.489769 4.010334 4.945958 4.494255 4.310964 23 H 4.005497 3.488326 4.303739 3.814399 4.942354 21 22 23 21 H 0.000000 22 H 3.803817 0.000000 23 H 4.488577 2.487649 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.507412 -1.130179 -0.194639 2 8 0 -2.024696 0.053999 0.422706 3 6 0 -1.432608 1.190378 -0.224965 4 6 0 -0.397670 0.687857 -1.146819 5 6 0 -0.423556 -0.717682 -1.108362 6 1 0 -0.093095 1.288123 -1.988749 7 1 0 -0.120991 -1.377922 -1.904673 8 8 0 -1.941349 -2.238649 0.084950 9 8 0 -1.786321 2.329444 0.044508 10 6 0 1.319595 -1.397535 0.159507 11 6 0 1.491460 1.338272 0.053857 12 1 0 1.418388 2.408742 -0.118552 13 1 0 1.125505 -2.465743 0.101264 14 6 0 2.308265 -0.820860 -0.642689 15 6 0 2.388045 0.581564 -0.702669 16 6 0 0.942284 -0.726433 1.471877 17 6 0 1.040596 0.833042 1.411177 18 1 0 0.100907 1.307132 1.709065 19 1 0 1.787865 1.172041 2.142311 20 1 0 -0.045924 -1.054528 1.808264 21 1 0 1.649166 -1.098902 2.226080 22 1 0 2.841632 -1.424615 -1.371275 23 1 0 2.981485 1.056777 -1.478687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1741487 0.8632718 0.6570206 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.9438528924 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490638207 A.U. after 14 cycles Convg = 0.5237D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344883 -0.001097731 0.000305805 2 8 -0.001350990 -0.000218989 -0.001088540 3 6 -0.000031221 0.000913825 -0.000910993 4 6 -0.000296756 -0.001047190 -0.000584626 5 6 -0.000074599 0.000366593 -0.000278774 6 1 0.001122930 0.000680327 0.000579988 7 1 -0.001035347 0.000312889 -0.001049719 8 8 0.000374008 0.000229159 0.000275748 9 8 0.000077154 0.000034400 0.000021661 10 6 -0.000428872 -0.000280565 0.001934366 11 6 0.000121492 0.000135896 -0.001299076 12 1 -0.000248314 0.000192096 0.000966865 13 1 0.000656945 0.000070629 -0.000135102 14 6 -0.000471541 0.000212269 -0.000271162 15 6 -0.000647686 0.000021276 -0.000013863 16 6 0.000790852 -0.000468933 0.000537506 17 6 -0.000005485 -0.000418272 0.000710317 18 1 0.000775645 -0.000139955 0.000450569 19 1 -0.000051943 0.000178853 -0.000148917 20 1 0.000953881 0.000520901 0.000296466 21 1 -0.000078474 -0.000015201 -0.000011895 22 1 0.000157949 0.000038881 -0.000116354 23 1 0.000035255 -0.000221158 -0.000170268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001934366 RMS 0.000596582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002283960 RMS 0.000558802 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 11 12 13 14 15 Eigenvalues --- -0.03974 -0.00020 0.00229 0.00368 0.00535 Eigenvalues --- 0.00885 0.01313 0.01449 0.01578 0.01929 Eigenvalues --- 0.02096 0.02239 0.02441 0.02792 0.03011 Eigenvalues --- 0.03122 0.03330 0.03627 0.03926 0.04021 Eigenvalues --- 0.04163 0.04270 0.04335 0.05277 0.06028 Eigenvalues --- 0.06341 0.07157 0.07188 0.08104 0.08349 Eigenvalues --- 0.09070 0.10459 0.10711 0.11151 0.11278 Eigenvalues --- 0.13480 0.14590 0.15334 0.17773 0.21250 Eigenvalues --- 0.22146 0.22214 0.23039 0.23363 0.24221 Eigenvalues --- 0.25581 0.28246 0.28685 0.28935 0.29251 Eigenvalues --- 0.29335 0.29396 0.29508 0.29839 0.30078 Eigenvalues --- 0.30417 0.33204 0.34802 0.34893 0.37057 Eigenvalues --- 0.53397 0.83953 0.849241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00511 -0.01002 0.00280 -0.00027 -0.00666 R6 R7 R8 R9 R10 1 0.00304 -0.06375 -0.00031 0.47698 0.22167 R11 R12 R13 R14 R15 1 -0.00097 0.61435 0.00231 -0.05868 -0.00571 R16 R17 R18 R19 R20 1 -0.01449 -0.06027 -0.00769 0.04949 0.00011 R21 R22 R23 R24 R25 1 0.00065 0.01011 -0.00144 0.00223 -0.00096 R26 A1 A2 A3 A4 1 0.00238 -0.00446 0.00103 0.00355 -0.01243 A5 A6 A7 A8 A9 1 -0.00416 0.00294 0.00100 0.00974 0.01343 A10 A11 A12 A13 A14 1 -0.04008 -0.03037 0.03419 -0.02258 -0.03697 A15 A16 A17 A18 A19 1 -0.05133 -0.04110 0.01031 0.01319 -0.03036 A20 A21 A22 A23 A24 1 0.03824 -0.02586 -0.06403 -0.02898 -0.05925 A25 A26 A27 A28 A29 1 -0.03515 0.01067 0.00959 0.03373 -0.03429 A30 A31 A32 A33 A34 1 -0.00480 0.01234 0.01652 0.03450 0.01525 A35 A36 A37 A38 A39 1 -0.00359 -0.01719 0.00933 -0.00210 -0.01322 A40 A41 A42 A43 A44 1 0.00899 0.00644 -0.00662 0.00396 -0.00969 A45 A46 A47 A48 A49 1 -0.00508 0.00784 0.00726 -0.00578 0.00200 A50 A51 D1 D2 D3 1 -0.00679 -0.00620 0.00510 0.00942 -0.00338 D4 D5 D6 D7 D8 1 -0.13058 -0.04090 -0.00819 -0.13539 -0.04571 D9 D10 D11 D12 D13 1 -0.00627 0.00156 0.00561 0.12475 0.04370 D14 D15 D16 D17 D18 1 0.05710 -0.00326 0.11587 0.03483 0.04822 D19 D20 D21 D22 D23 1 -0.00117 0.12718 0.03971 -0.12157 0.00679 D24 D25 D26 D27 D28 1 -0.08069 -0.05178 0.07658 -0.01089 -0.05720 D29 D30 D31 D32 D33 1 0.07116 -0.01631 0.01257 -0.01493 0.02348 D34 D35 D36 D37 D38 1 -0.00402 0.01213 -0.01538 0.01221 0.00495 D39 D40 D41 D42 D43 1 0.01763 0.00431 -0.00295 0.00974 0.01227 D44 D45 D46 D47 D48 1 0.00500 0.01769 0.03549 0.06317 -0.03252 D49 D50 D51 D52 D53 1 -0.00484 0.10415 0.13183 -0.01818 -0.00066 D54 D55 D56 D57 D58 1 -0.00712 0.03107 0.04859 0.04213 -0.09988 D59 D60 D61 D62 D63 1 -0.08236 -0.08882 -0.07334 -0.10430 0.08332 D64 D65 D66 D67 D68 1 0.05235 -0.09235 -0.12332 0.05222 0.03781 D69 D70 D71 D72 D73 1 0.04468 -0.08265 -0.09706 -0.09020 0.08734 D74 D75 D76 D77 D78 1 0.07293 0.07979 -0.00528 0.02412 -0.03093 D79 D80 D81 D82 D83 1 -0.00153 0.00516 0.02258 0.01203 -0.01383 D84 D85 D86 D87 D88 1 0.00359 -0.00696 -0.00401 0.01341 0.00286 RFO step: Lambda0=3.436678852D-05 Lambda=-8.13109423D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.02191648 RMS(Int)= 0.00029595 Iteration 2 RMS(Cart)= 0.00033773 RMS(Int)= 0.00008825 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70632 0.00005 0.00000 0.00606 0.00599 2.71231 R2 2.79001 0.00054 0.00000 -0.00398 -0.00407 2.78594 R3 2.31071 -0.00030 0.00000 -0.00027 -0.00027 2.31044 R4 2.71319 0.00053 0.00000 -0.00599 -0.00596 2.70723 R5 2.78594 -0.00009 0.00000 0.00547 0.00557 2.79152 R6 2.31073 0.00001 0.00000 -0.00005 -0.00005 2.31068 R7 2.65753 0.00066 0.00000 0.00262 0.00262 2.66015 R8 2.03699 0.00032 0.00000 0.00036 0.00036 2.03735 R9 4.40492 0.00073 0.00000 -0.09112 -0.09124 4.31367 R10 5.11165 0.00012 0.00000 -0.07321 -0.07314 5.03851 R11 2.03668 0.00029 0.00000 0.00011 0.00011 2.03679 R12 4.27106 0.00228 0.00000 0.08863 0.08866 4.35972 R13 2.05462 -0.00016 0.00000 -0.00043 -0.00043 2.05419 R14 2.64126 -0.00022 0.00000 -0.00180 -0.00178 2.63947 R15 2.87528 0.00021 0.00000 -0.00446 -0.00448 2.87080 R16 2.05361 -0.00005 0.00000 0.00113 0.00113 2.05474 R17 2.63805 -0.00066 0.00000 0.00254 0.00253 2.64058 R18 2.86644 0.00085 0.00000 0.00405 0.00407 2.87052 R19 2.65690 -0.00079 0.00000 -0.00022 -0.00020 2.65670 R20 2.05263 0.00014 0.00000 0.00007 0.00007 2.05270 R21 2.05294 0.00003 0.00000 -0.00005 -0.00005 2.05289 R22 2.95506 0.00001 0.00000 -0.00268 -0.00267 2.95238 R23 2.06781 -0.00096 0.00000 0.00005 0.00005 2.06786 R24 2.07632 -0.00005 0.00000 0.00035 0.00035 2.07667 R25 2.06708 -0.00062 0.00000 -0.00072 -0.00072 2.06636 R26 2.07688 -0.00009 0.00000 -0.00025 -0.00025 2.07663 A1 1.87646 -0.00010 0.00000 0.00062 0.00035 1.87681 A2 2.12096 0.00006 0.00000 -0.00398 -0.00385 2.11711 A3 2.28538 0.00005 0.00000 0.00339 0.00353 2.28891 A4 1.88709 0.00012 0.00000 0.00249 0.00227 1.88936 A5 1.87736 0.00012 0.00000 0.00132 0.00134 1.87870 A6 2.11600 0.00000 0.00000 0.00248 0.00247 2.11847 A7 2.28948 -0.00012 0.00000 -0.00385 -0.00386 2.28562 A8 1.88668 -0.00011 0.00000 -0.00221 -0.00249 1.88419 A9 2.09086 -0.00058 0.00000 -0.00520 -0.00517 2.08569 A10 1.72312 0.00099 0.00000 0.01656 0.01656 1.73968 A11 1.58755 0.00036 0.00000 0.00446 0.00438 1.59193 A12 2.19337 0.00061 0.00000 -0.00145 -0.00138 2.19198 A13 1.85429 0.00007 0.00000 0.01996 0.01987 1.87416 A14 2.26245 0.00010 0.00000 0.02649 0.02643 2.28888 A15 1.58874 -0.00080 0.00000 -0.01649 -0.01644 1.57230 A16 1.32114 -0.00049 0.00000 -0.01436 -0.01428 1.30686 A17 1.88565 0.00006 0.00000 0.00308 0.00302 1.88867 A18 2.08541 -0.00033 0.00000 0.00420 0.00421 2.08962 A19 1.70619 0.00075 0.00000 0.01127 0.01138 1.71756 A20 2.19802 0.00010 0.00000 -0.00288 -0.00288 2.19514 A21 1.87736 -0.00052 0.00000 -0.01968 -0.01975 1.85760 A22 1.58448 0.00012 0.00000 0.00112 0.00102 1.58550 A23 1.69895 -0.00006 0.00000 0.01566 0.01564 1.71459 A24 1.67044 -0.00163 0.00000 -0.02091 -0.02072 1.64973 A25 1.73141 0.00222 0.00000 -0.01754 -0.01751 1.71390 A26 2.09542 -0.00020 0.00000 -0.00200 -0.00201 2.09341 A27 2.02115 0.00022 0.00000 0.00085 0.00093 2.02208 A28 2.08114 -0.00022 0.00000 0.01121 0.01081 2.09194 A29 1.66104 -0.00130 0.00000 0.00147 0.00153 1.66257 A30 1.69823 0.00210 0.00000 0.02727 0.02733 1.72555 A31 2.08421 0.00100 0.00000 0.00150 0.00120 2.08541 A32 2.03764 -0.00086 0.00000 -0.00883 -0.00891 2.02873 A33 2.08896 -0.00032 0.00000 -0.00636 -0.00665 2.08231 A34 2.06709 0.00029 0.00000 0.00164 0.00169 2.06878 A35 2.09785 0.00002 0.00000 -0.00066 -0.00068 2.09716 A36 2.09204 -0.00026 0.00000 -0.00074 -0.00076 2.09128 A37 2.07273 0.00008 0.00000 -0.00146 -0.00144 2.07130 A38 2.09536 0.00018 0.00000 0.00196 0.00195 2.09731 A39 2.09185 -0.00022 0.00000 0.00008 0.00008 2.09193 A40 1.97229 -0.00028 0.00000 -0.00069 -0.00096 1.97133 A41 1.93570 0.00053 0.00000 -0.00383 -0.00378 1.93192 A42 1.85772 -0.00002 0.00000 0.00469 0.00479 1.86251 A43 1.94736 -0.00039 0.00000 -0.00182 -0.00175 1.94561 A44 1.90103 0.00035 0.00000 0.00365 0.00371 1.90475 A45 1.84248 -0.00015 0.00000 -0.00151 -0.00154 1.84094 A46 1.96664 -0.00001 0.00000 0.00197 0.00174 1.96838 A47 1.93336 0.00036 0.00000 0.00410 0.00420 1.93756 A48 1.86549 -0.00028 0.00000 -0.00684 -0.00680 1.85869 A49 1.94728 -0.00025 0.00000 0.00082 0.00083 1.94811 A50 1.90131 0.00036 0.00000 -0.00006 0.00004 1.90135 A51 1.84341 -0.00018 0.00000 -0.00061 -0.00064 1.84277 D1 0.14637 -0.00062 0.00000 -0.03503 -0.03507 0.11131 D2 -3.02198 -0.00023 0.00000 -0.03368 -0.03374 -3.05572 D3 -0.11116 0.00061 0.00000 0.03877 0.03877 -0.07238 D4 -2.78644 0.00087 0.00000 0.03142 0.03140 -2.75504 D5 1.83293 0.00036 0.00000 0.02278 0.02272 1.85565 D6 3.06064 0.00017 0.00000 0.03742 0.03743 3.09807 D7 0.38536 0.00043 0.00000 0.03007 0.03005 0.41542 D8 -1.27846 -0.00008 0.00000 0.02142 0.02138 -1.25708 D9 -0.12663 0.00038 0.00000 0.01896 0.01897 -0.10766 D10 3.04019 0.00021 0.00000 0.02093 0.02094 3.06114 D11 0.05706 -0.00002 0.00000 0.00544 0.00539 0.06245 D12 2.73429 0.00002 0.00000 -0.01176 -0.01175 2.72254 D13 -1.86906 -0.00046 0.00000 -0.02241 -0.02241 -1.89147 D14 -2.25685 -0.00026 0.00000 -0.02505 -0.02499 -2.28184 D15 -3.11320 0.00018 0.00000 0.00334 0.00329 -3.10990 D16 -0.43597 0.00021 0.00000 -0.01385 -0.01384 -0.44981 D17 1.24387 -0.00027 0.00000 -0.02450 -0.02450 1.21937 D18 0.85608 -0.00006 0.00000 -0.02714 -0.02708 0.82900 D19 0.03284 -0.00036 0.00000 -0.02666 -0.02669 0.00616 D20 2.66993 -0.00079 0.00000 -0.01613 -0.01618 2.65375 D21 -1.79269 -0.00102 0.00000 -0.03242 -0.03244 -1.82513 D22 -2.60992 0.00001 0.00000 -0.00691 -0.00692 -2.61684 D23 0.02717 -0.00042 0.00000 0.00362 0.00358 0.03075 D24 1.84773 -0.00064 0.00000 -0.01266 -0.01268 1.83506 D25 1.86821 0.00073 0.00000 -0.00061 -0.00059 1.86761 D26 -1.77789 0.00030 0.00000 0.00992 0.00991 -1.76798 D27 0.04267 0.00008 0.00000 -0.00636 -0.00635 0.03633 D28 1.90157 0.00010 0.00000 -0.00664 -0.00665 1.89491 D29 -1.74453 -0.00033 0.00000 0.00389 0.00385 -1.74068 D30 0.07603 -0.00055 0.00000 -0.01239 -0.01241 0.06363 D31 2.92231 0.00081 0.00000 0.02058 0.02069 2.94300 D32 0.81287 0.00102 0.00000 0.02184 0.02198 0.83485 D33 0.97025 0.00054 0.00000 0.01111 0.01100 0.98125 D34 -1.13918 0.00075 0.00000 0.01237 0.01228 -1.12690 D35 -1.26001 0.00018 0.00000 0.01402 0.01400 -1.24601 D36 2.91374 0.00039 0.00000 0.01528 0.01528 2.92902 D37 1.16310 -0.00007 0.00000 0.00575 0.00582 1.16893 D38 -3.00193 -0.00064 0.00000 0.00232 0.00225 -2.99968 D39 -0.89187 -0.00079 0.00000 0.00499 0.00514 -0.88673 D40 3.11392 0.00015 0.00000 0.00817 0.00804 3.12196 D41 -1.05111 -0.00041 0.00000 0.00474 0.00447 -1.04665 D42 1.05895 -0.00057 0.00000 0.00741 0.00735 1.06631 D43 -0.92974 0.00018 0.00000 0.00025 0.00025 -0.92949 D44 1.18841 -0.00039 0.00000 -0.00318 -0.00332 1.18509 D45 -2.98471 -0.00055 0.00000 -0.00051 -0.00043 -2.98514 D46 1.18707 0.00107 0.00000 -0.01381 -0.01388 1.17319 D47 -1.71031 0.00089 0.00000 -0.01481 -0.01491 -1.72522 D48 2.96561 -0.00004 0.00000 -0.00864 -0.00857 2.95704 D49 0.06823 -0.00023 0.00000 -0.00964 -0.00960 0.05863 D50 -0.62626 -0.00050 0.00000 0.01659 0.01670 -0.60956 D51 2.75955 -0.00068 0.00000 0.01559 0.01567 2.77522 D52 -1.19230 0.00099 0.00000 -0.00967 -0.00962 -1.20192 D53 1.00936 0.00067 0.00000 -0.01573 -0.01573 0.99363 D54 3.00505 0.00074 0.00000 -0.01682 -0.01679 2.98826 D55 -2.98710 -0.00019 0.00000 -0.01848 -0.01843 -3.00553 D56 -0.78544 -0.00051 0.00000 -0.02454 -0.02454 -0.80998 D57 1.21025 -0.00044 0.00000 -0.02564 -0.02560 1.18465 D58 0.58618 0.00035 0.00000 -0.04180 -0.04182 0.54435 D59 2.78783 0.00002 0.00000 -0.04786 -0.04793 2.73990 D60 -1.49966 0.00009 0.00000 -0.04896 -0.04899 -1.54865 D61 -1.16369 -0.00120 0.00000 -0.02604 -0.02605 -1.18974 D62 1.74769 -0.00102 0.00000 -0.02320 -0.02318 1.72451 D63 -2.94692 -0.00029 0.00000 -0.03376 -0.03383 -2.98075 D64 -0.03554 -0.00011 0.00000 -0.03092 -0.03096 -0.06649 D65 0.60690 0.00041 0.00000 0.00542 0.00537 0.61228 D66 -2.76490 0.00058 0.00000 0.00826 0.00824 -2.75665 D67 1.16862 -0.00062 0.00000 -0.01487 -0.01493 1.15368 D68 -1.02668 -0.00056 0.00000 -0.02071 -0.02072 -1.04740 D69 -3.02660 -0.00037 0.00000 -0.01827 -0.01830 -3.04491 D70 2.96236 -0.00003 0.00000 0.00425 0.00412 2.96647 D71 0.76706 0.00003 0.00000 -0.00159 -0.00167 0.76539 D72 -1.23287 0.00022 0.00000 0.00086 0.00075 -1.23212 D73 -0.58076 -0.00028 0.00000 -0.03155 -0.03153 -0.61229 D74 -2.77605 -0.00023 0.00000 -0.03738 -0.03732 -2.81337 D75 1.50721 -0.00003 0.00000 -0.03494 -0.03490 1.47231 D76 0.01557 -0.00008 0.00000 -0.00078 -0.00078 0.01479 D77 -2.89629 -0.00031 0.00000 -0.00387 -0.00390 -2.90018 D78 2.91378 0.00014 0.00000 0.00023 0.00025 2.91404 D79 0.00193 -0.00008 0.00000 -0.00286 -0.00286 -0.00093 D80 0.00023 -0.00009 0.00000 0.04718 0.04713 0.04736 D81 2.18799 0.00018 0.00000 0.05485 0.05478 2.24277 D82 -2.06687 0.00002 0.00000 0.05454 0.05451 -2.01236 D83 -2.19518 -0.00026 0.00000 0.05436 0.05436 -2.14081 D84 -0.00742 0.00001 0.00000 0.06202 0.06202 0.05460 D85 2.02090 -0.00014 0.00000 0.06171 0.06174 2.08265 D86 2.06094 -0.00006 0.00000 0.05503 0.05500 2.11594 D87 -2.03449 0.00021 0.00000 0.06270 0.06265 -1.97184 D88 -0.00617 0.00005 0.00000 0.06239 0.06238 0.05621 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.091253 0.001800 NO RMS Displacement 0.021914 0.001200 NO Predicted change in Energy=-3.960532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397177 -1.148922 -0.265385 2 8 0 -1.974995 0.002868 0.366726 3 6 0 -1.348323 1.172611 -0.173039 4 6 0 -0.251853 0.725862 -1.056390 5 6 0 -0.280551 -0.680647 -1.106398 6 1 0 0.092071 1.374900 -1.845574 7 1 0 0.061630 -1.289013 -1.927678 8 8 0 -1.821502 -2.274215 -0.045166 9 8 0 -1.719495 2.295149 0.138854 10 6 0 1.465156 -1.416279 0.210375 11 6 0 1.540580 1.326278 0.223218 12 1 0 1.454193 2.405027 0.117822 13 1 0 1.307307 -2.485600 0.095168 14 6 0 2.449791 -0.771840 -0.542019 15 6 0 2.482222 0.633651 -0.542371 16 6 0 1.008566 -0.817522 1.529794 17 6 0 1.086883 0.742713 1.550248 18 1 0 0.142221 1.189306 1.872509 19 1 0 1.830207 1.052749 2.297872 20 1 0 0.006145 -1.171749 1.788813 21 1 0 1.672304 -1.221713 2.306791 22 1 0 3.021345 -1.325544 -1.281383 23 1 0 3.079239 1.160686 -1.281253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435290 0.000000 3 C 2.323882 1.432607 0.000000 4 C 2.335010 2.348872 1.477207 0.000000 5 C 1.474259 2.347004 2.333636 1.407690 0.000000 6 H 3.329345 3.324080 2.216536 1.078121 2.215965 7 H 2.216068 3.328826 3.335613 2.217461 1.077820 8 O 1.222634 2.319121 3.481502 3.533672 2.457683 9 O 3.482660 2.317705 1.222758 2.458708 3.532219 10 C 2.913893 3.724656 3.842527 3.023505 2.307062 11 C 3.872436 3.759159 2.919998 2.282698 3.018633 12 H 4.572495 4.194241 3.075312 2.666263 3.745588 13 H 3.038246 4.127920 4.528445 3.751074 2.687548 14 C 3.875291 4.583091 4.282838 3.131544 2.789553 15 C 4.278319 4.592507 3.885866 2.783502 3.111015 16 C 3.019949 3.305663 3.523520 3.264818 2.937698 17 C 3.611836 3.364995 3.014093 2.930368 3.309622 18 H 3.522448 2.856155 2.531060 2.991408 3.542505 19 H 4.672649 4.394444 4.027756 3.961426 4.364517 20 H 2.487883 2.706838 3.343571 3.429675 2.950529 21 H 4.005384 4.308857 4.583288 4.336637 3.969415 22 H 4.537266 5.426265 5.153950 3.869459 3.368832 23 H 5.138538 5.440740 4.564162 3.366869 3.835266 6 7 8 9 10 6 H 0.000000 7 H 2.665351 0.000000 8 O 4.496585 2.839130 0.000000 9 O 2.840174 4.504351 4.574205 0.000000 10 C 3.728669 2.560732 3.406387 4.890993 0.000000 11 C 2.525954 3.695049 4.933475 3.402046 2.743625 12 H 2.602203 4.446260 5.714197 3.175659 3.822443 13 H 4.488512 2.659969 3.139080 5.658534 1.087031 14 C 3.444792 2.809062 4.554991 5.220437 1.396748 15 C 2.821455 3.387473 5.217752 4.569362 2.408996 16 C 4.127928 3.615675 3.551301 4.366435 1.519162 17 C 3.594568 4.156323 4.483961 3.503976 2.568969 18 H 3.723050 4.537618 4.419237 2.773884 3.361833 19 H 4.504780 5.144607 5.467494 4.336508 3.253768 20 H 4.438645 3.718754 2.814108 4.209463 2.163325 21 H 5.146035 4.530952 4.341215 5.345332 2.115592 22 H 4.023848 3.029677 5.087374 6.132051 2.157614 23 H 3.047543 3.940158 6.110950 5.131428 3.386881 11 12 13 14 15 11 C 0.000000 12 H 1.087322 0.000000 13 H 3.821156 4.892885 0.000000 14 C 2.411297 3.393979 2.155981 0.000000 15 C 1.397336 2.151853 3.393613 1.405865 0.000000 16 C 2.566332 3.546417 2.220334 2.524208 2.927700 17 C 1.519012 2.224871 3.547937 2.920441 2.517522 18 H 2.166640 2.505629 4.245150 3.873102 3.408225 19 H 2.112556 2.592810 4.200624 3.431908 2.944103 20 H 3.323509 4.205042 2.507521 3.400604 3.850303 21 H 3.294069 4.241746 2.573307 2.987071 3.495148 22 H 3.389491 4.281460 2.485669 1.086241 2.162229 23 H 2.158315 2.479227 4.281317 2.162712 1.086343 16 17 18 19 20 16 C 0.000000 17 C 1.562334 0.000000 18 H 2.212547 1.093473 0.000000 19 H 2.182418 1.098906 1.746104 0.000000 20 H 1.094264 2.211351 2.366453 2.921426 0.000000 21 H 1.098928 2.184959 2.888385 2.279954 1.745532 22 H 3.494579 4.004743 4.955891 4.459389 4.305947 23 H 4.012851 3.487346 4.309652 3.792343 4.930462 21 22 23 21 H 0.000000 22 H 3.834799 0.000000 23 H 4.530932 2.486903 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.502141 -1.147232 -0.203935 2 8 0 -2.056052 0.029255 0.403616 3 6 0 -1.457034 1.176200 -0.211247 4 6 0 -0.398086 0.694340 -1.121510 5 6 0 -0.424259 -0.713069 -1.111190 6 1 0 -0.090557 1.310131 -1.951313 7 1 0 -0.115696 -1.354921 -1.920208 8 8 0 -1.912886 -2.262902 0.081376 9 8 0 -1.818162 2.310305 0.068988 10 6 0 1.378867 -1.390067 0.158829 11 6 0 1.445709 1.350715 0.053352 12 1 0 1.351307 2.423947 -0.093383 13 1 0 1.219745 -2.463521 0.095490 14 6 0 2.328109 -0.776366 -0.661668 15 6 0 2.355849 0.627914 -0.722375 16 6 0 0.977449 -0.737038 1.470420 17 6 0 1.051416 0.822793 1.422012 18 1 0 0.120012 1.281129 1.765664 19 1 0 1.825167 1.165104 2.123244 20 1 0 -0.011733 -1.081557 1.787027 21 1 0 1.675311 -1.107204 2.234362 22 1 0 2.869173 -1.359816 -1.401097 23 1 0 2.918803 1.124303 -1.507756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1725218 0.8578109 0.6537568 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7603613256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490889707 A.U. after 13 cycles Convg = 0.7349D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195640 -0.000401214 -0.000371755 2 8 -0.000135837 -0.000129403 -0.000027033 3 6 0.000173387 0.000674832 0.000126533 4 6 -0.000206705 -0.001584699 -0.001032050 5 6 -0.000291519 0.001635146 -0.000337553 6 1 -0.000207836 0.000211368 -0.000087096 7 1 -0.000107189 -0.000298755 -0.000065860 8 8 0.000060109 -0.000103368 0.000071275 9 8 -0.000011779 0.000018174 -0.000179650 10 6 -0.000164282 -0.000162304 0.000547110 11 6 0.000247515 0.000449367 -0.000186487 12 1 -0.000464253 -0.000244109 0.000144310 13 1 0.000106990 0.000020214 -0.000395124 14 6 -0.000940346 0.000387015 -0.000156307 15 6 0.000349157 -0.000167484 0.000936953 16 6 -0.000313962 -0.000241866 0.000219079 17 6 0.001156270 -0.000220610 0.000526854 18 1 -0.000017693 -0.000113569 -0.000180688 19 1 -0.000049337 0.000173013 0.000090490 20 1 0.000801101 0.000093759 0.000501762 21 1 0.000012495 0.000149434 -0.000053303 22 1 0.000142749 -0.000039483 0.000007593 23 1 0.000056605 -0.000105458 -0.000099053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001635146 RMS 0.000446380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001030974 RMS 0.000264979 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 11 12 13 14 15 16 Eigenvalues --- -0.03927 0.00051 0.00249 0.00387 0.00584 Eigenvalues --- 0.00947 0.01321 0.01461 0.01549 0.01944 Eigenvalues --- 0.02160 0.02249 0.02436 0.02803 0.03010 Eigenvalues --- 0.03133 0.03313 0.03630 0.03929 0.04029 Eigenvalues --- 0.04168 0.04271 0.04345 0.05288 0.06044 Eigenvalues --- 0.06390 0.07161 0.07192 0.08127 0.08371 Eigenvalues --- 0.09161 0.10467 0.10718 0.11215 0.11290 Eigenvalues --- 0.13498 0.14596 0.15344 0.17779 0.21267 Eigenvalues --- 0.22168 0.22259 0.23052 0.23378 0.24233 Eigenvalues --- 0.25596 0.28247 0.28686 0.28941 0.29254 Eigenvalues --- 0.29335 0.29402 0.29512 0.29839 0.30086 Eigenvalues --- 0.30425 0.33217 0.34802 0.34892 0.37066 Eigenvalues --- 0.53417 0.83958 0.849261000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00553 -0.01016 0.00273 -0.00101 -0.00719 R6 R7 R8 R9 R10 1 0.00318 -0.06048 -0.00060 0.46238 0.20899 R11 R12 R13 R14 R15 1 -0.00122 0.61863 0.00219 -0.05769 -0.00630 R16 R17 R18 R19 R20 1 -0.01355 -0.05968 -0.00746 0.04983 -0.00001 R21 R22 R23 R24 R25 1 0.00058 0.00968 -0.00092 0.00234 -0.00144 R26 A1 A2 A3 A4 1 0.00226 -0.00382 0.00048 0.00350 -0.01204 A5 A6 A7 A8 A9 1 -0.00397 0.00297 0.00074 0.00977 0.01522 A10 A11 A12 A13 A14 1 -0.03768 -0.02843 0.03576 -0.01972 -0.03306 A15 A16 A17 A18 A19 1 -0.05811 -0.04785 0.00927 0.01579 -0.03093 A20 A21 A22 A23 A24 1 0.03719 -0.02994 -0.06253 -0.02893 -0.05779 A25 A26 A27 A28 A29 1 -0.04020 0.01145 0.00656 0.03451 -0.03325 A30 A31 A32 A33 A34 1 -0.00390 0.01440 0.01813 0.03575 0.01422 A35 A36 A37 A38 A39 1 -0.00376 -0.01704 0.00909 -0.00230 -0.01243 A40 A41 A42 A43 A44 1 0.00888 0.00514 -0.00577 0.00373 -0.00906 A45 A46 A47 A48 A49 1 -0.00468 0.00716 0.00834 -0.00614 0.00351 A50 A51 D1 D2 D3 1 -0.00815 -0.00665 0.00363 0.00936 0.00152 D4 D5 D6 D7 D8 1 -0.12917 -0.04106 -0.00490 -0.13559 -0.04748 D9 D10 D11 D12 D13 1 -0.00786 0.00082 0.01011 0.13108 0.04442 D14 D15 D16 D17 D18 1 0.05678 0.00032 0.12130 0.03464 0.04699 D19 D20 D21 D22 D23 1 -0.00697 0.12589 0.03669 -0.12941 0.00346 D24 D25 D26 D27 D28 1 -0.08574 -0.05405 0.07882 -0.01038 -0.05950 D29 D30 D31 D32 D33 1 0.07336 -0.01584 0.01200 -0.01624 0.02290 D34 D35 D36 D37 D38 1 -0.00534 0.01225 -0.01599 0.01241 0.00641 D39 D40 D41 D42 D43 1 0.02215 0.00243 -0.00357 0.01216 0.01079 D44 D45 D46 D47 D48 1 0.00479 0.02052 0.03070 0.06333 -0.03590 D49 D50 D51 D52 D53 1 -0.00327 0.10564 0.13828 -0.02391 -0.00801 D54 D55 D56 D57 D58 1 -0.01414 0.02879 0.04469 0.03856 -0.10798 D59 D60 D61 D62 D63 1 -0.09208 -0.09821 -0.07796 -0.10745 0.07783 D64 D65 D66 D67 D68 1 0.04835 -0.09431 -0.12379 0.05034 0.03337 D69 D70 D71 D72 D73 1 0.04048 -0.08334 -0.10031 -0.09321 0.08221 D74 D75 D76 D77 D78 1 0.06524 0.07234 -0.00050 0.02755 -0.03114 D79 D80 D81 D82 D83 1 -0.00309 0.01414 0.03383 0.02277 -0.00268 D84 D85 D86 D87 D88 1 0.01701 0.00595 0.00639 0.02608 0.01502 RFO step: Lambda0=1.814710662D-05 Lambda=-2.39387103D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.02498680 RMS(Int)= 0.00033909 Iteration 2 RMS(Cart)= 0.00040923 RMS(Int)= 0.00008471 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71231 0.00010 0.00000 -0.00349 -0.00349 2.70882 R2 2.78594 0.00006 0.00000 0.00575 0.00573 2.79168 R3 2.31044 0.00008 0.00000 -0.00035 -0.00035 2.31009 R4 2.70723 0.00024 0.00000 0.00338 0.00341 2.71064 R5 2.79152 0.00005 0.00000 -0.00426 -0.00425 2.78726 R6 2.31068 -0.00002 0.00000 -0.00010 -0.00010 2.31057 R7 2.66015 -0.00060 0.00000 -0.00046 -0.00054 2.65961 R8 2.03735 0.00013 0.00000 -0.00020 -0.00020 2.03715 R9 4.31367 0.00090 0.00000 0.04668 0.04659 4.36027 R10 5.03851 0.00013 0.00000 0.04688 0.04692 5.08542 R11 2.03679 0.00019 0.00000 0.00095 0.00095 2.03773 R12 4.35972 0.00096 0.00000 -0.04618 -0.04619 4.31353 R13 2.05419 0.00001 0.00000 -0.00008 -0.00008 2.05411 R14 2.63947 -0.00045 0.00000 0.00165 0.00170 2.64118 R15 2.87080 0.00033 0.00000 0.00177 0.00173 2.87253 R16 2.05474 -0.00025 0.00000 0.00025 0.00029 2.05503 R17 2.64058 -0.00046 0.00000 -0.00184 -0.00173 2.63885 R18 2.87052 0.00024 0.00000 -0.00098 -0.00104 2.86948 R19 2.65670 -0.00057 0.00000 -0.00016 0.00002 2.65672 R20 2.05270 0.00009 0.00000 0.00005 0.00005 2.05275 R21 2.05289 0.00005 0.00000 0.00005 0.00005 2.05294 R22 2.95238 0.00003 0.00000 0.00087 0.00075 2.95313 R23 2.06786 -0.00064 0.00000 -0.00081 -0.00081 2.06705 R24 2.07667 -0.00009 0.00000 -0.00016 -0.00016 2.07651 R25 2.06636 -0.00008 0.00000 -0.00023 -0.00023 2.06614 R26 2.07663 0.00008 0.00000 -0.00009 -0.00009 2.07654 A1 1.87681 -0.00011 0.00000 0.00092 0.00086 1.87767 A2 2.11711 0.00010 0.00000 0.00169 0.00171 2.11883 A3 2.28891 0.00000 0.00000 -0.00257 -0.00254 2.28637 A4 1.88936 -0.00005 0.00000 -0.00006 -0.00006 1.88930 A5 1.87870 -0.00012 0.00000 -0.00044 -0.00046 1.87823 A6 2.11847 0.00018 0.00000 -0.00161 -0.00161 2.11686 A7 2.28562 -0.00006 0.00000 0.00212 0.00213 2.28775 A8 1.88419 0.00013 0.00000 0.00277 0.00274 1.88693 A9 2.08569 -0.00032 0.00000 -0.00279 -0.00282 2.08288 A10 1.73968 0.00007 0.00000 -0.00204 -0.00203 1.73765 A11 1.59193 -0.00011 0.00000 -0.00797 -0.00791 1.58401 A12 2.19198 0.00017 0.00000 0.00461 0.00463 2.19661 A13 1.87416 -0.00003 0.00000 -0.01050 -0.01058 1.86358 A14 2.28888 -0.00006 0.00000 -0.01413 -0.01429 2.27459 A15 1.57230 -0.00004 0.00000 0.00293 0.00300 1.57529 A16 1.30686 0.00006 0.00000 0.01104 0.01109 1.31795 A17 1.88867 0.00015 0.00000 -0.00280 -0.00278 1.88589 A18 2.08962 -0.00027 0.00000 -0.00316 -0.00321 2.08641 A19 1.71756 0.00007 0.00000 0.00111 0.00119 1.71875 A20 2.19514 0.00010 0.00000 -0.00220 -0.00233 2.19281 A21 1.85760 -0.00004 0.00000 0.01167 0.01147 1.86907 A22 1.58550 -0.00003 0.00000 0.00341 0.00353 1.58903 A23 1.71459 -0.00013 0.00000 -0.00467 -0.00466 1.70993 A24 1.64973 -0.00064 0.00000 0.00524 0.00528 1.65501 A25 1.71390 0.00103 0.00000 0.01985 0.01988 1.73378 A26 2.09341 -0.00006 0.00000 -0.00088 -0.00083 2.09258 A27 2.02208 0.00019 0.00000 0.00163 0.00158 2.02366 A28 2.09194 -0.00023 0.00000 -0.00918 -0.00942 2.08252 A29 1.66257 -0.00044 0.00000 -0.01257 -0.01258 1.64999 A30 1.72555 0.00094 0.00000 -0.00710 -0.00709 1.71847 A31 2.08541 0.00041 0.00000 0.00228 0.00240 2.08781 A32 2.02873 -0.00017 0.00000 -0.00051 -0.00060 2.02813 A33 2.08231 -0.00031 0.00000 0.00595 0.00574 2.08805 A34 2.06878 0.00033 0.00000 -0.00005 -0.00018 2.06860 A35 2.09716 -0.00010 0.00000 0.00133 0.00139 2.09855 A36 2.09128 -0.00020 0.00000 -0.00018 -0.00011 2.09117 A37 2.07130 -0.00003 0.00000 0.00096 0.00089 2.07218 A38 2.09731 0.00014 0.00000 -0.00059 -0.00055 2.09676 A39 2.09193 -0.00016 0.00000 -0.00091 -0.00087 2.09106 A40 1.97133 -0.00031 0.00000 0.00086 0.00048 1.97181 A41 1.93192 0.00032 0.00000 0.00465 0.00477 1.93669 A42 1.86251 0.00013 0.00000 -0.00595 -0.00584 1.85666 A43 1.94561 -0.00008 0.00000 0.00007 0.00015 1.94576 A44 1.90475 0.00015 0.00000 -0.00162 -0.00149 1.90326 A45 1.84094 -0.00019 0.00000 0.00163 0.00159 1.84252 A46 1.96838 0.00010 0.00000 0.00069 0.00027 1.96866 A47 1.93756 0.00006 0.00000 -0.00321 -0.00306 1.93449 A48 1.85869 -0.00015 0.00000 0.00406 0.00417 1.86286 A49 1.94811 -0.00033 0.00000 -0.00132 -0.00123 1.94688 A50 1.90135 0.00032 0.00000 0.00160 0.00175 1.90310 A51 1.84277 0.00002 0.00000 -0.00158 -0.00164 1.84113 D1 0.11131 -0.00003 0.00000 -0.00611 -0.00617 0.10514 D2 -3.05572 -0.00007 0.00000 -0.00490 -0.00497 -3.06069 D3 -0.07238 -0.00001 0.00000 0.01154 0.01156 -0.06082 D4 -2.75504 -0.00003 0.00000 0.02790 0.02791 -2.72713 D5 1.85565 0.00002 0.00000 0.02391 0.02376 1.87941 D6 3.09807 0.00003 0.00000 0.01007 0.01011 3.10818 D7 0.41542 0.00002 0.00000 0.02643 0.02646 0.44188 D8 -1.25708 0.00006 0.00000 0.02244 0.02231 -1.23477 D9 -0.10766 0.00006 0.00000 -0.00136 -0.00130 -0.10897 D10 3.06114 -0.00002 0.00000 -0.00368 -0.00360 3.05754 D11 0.06245 -0.00006 0.00000 0.00858 0.00857 0.07102 D12 2.72254 -0.00003 0.00000 0.01849 0.01849 2.74102 D13 -1.89147 -0.00010 0.00000 0.02009 0.02017 -1.87130 D14 -2.28184 0.00002 0.00000 0.02703 0.02713 -2.25471 D15 -3.10990 0.00004 0.00000 0.01112 0.01109 -3.09882 D16 -0.44981 0.00007 0.00000 0.02103 0.02100 -0.42881 D17 1.21937 0.00000 0.00000 0.02262 0.02268 1.24205 D18 0.82900 0.00012 0.00000 0.02957 0.02964 0.85864 D19 0.00616 0.00004 0.00000 -0.01239 -0.01239 -0.00623 D20 2.65375 -0.00006 0.00000 -0.03034 -0.03031 2.62344 D21 -1.82513 -0.00009 0.00000 -0.01742 -0.01744 -1.84256 D22 -2.61684 0.00018 0.00000 -0.02042 -0.02047 -2.63731 D23 0.03075 0.00007 0.00000 -0.03837 -0.03839 -0.00764 D24 1.83506 0.00005 0.00000 -0.02546 -0.02551 1.80954 D25 1.86761 0.00017 0.00000 -0.01806 -0.01810 1.84952 D26 -1.76798 0.00006 0.00000 -0.03601 -0.03602 -1.80400 D27 0.03633 0.00004 0.00000 -0.02309 -0.02314 0.01318 D28 1.89491 -0.00003 0.00000 -0.03013 -0.02997 1.86495 D29 -1.74068 -0.00013 0.00000 -0.04808 -0.04789 -1.78856 D30 0.06363 -0.00016 0.00000 -0.03516 -0.03502 0.02861 D31 2.94300 0.00026 0.00000 0.02036 0.02032 2.96332 D32 0.83485 0.00049 0.00000 0.01862 0.01864 0.85349 D33 0.98125 0.00010 0.00000 0.02145 0.02142 1.00267 D34 -1.12690 0.00033 0.00000 0.01971 0.01974 -1.10716 D35 -1.24601 -0.00006 0.00000 0.01789 0.01784 -1.22817 D36 2.92902 0.00017 0.00000 0.01614 0.01616 2.94518 D37 1.16893 -0.00001 0.00000 0.01858 0.01860 1.18753 D38 -2.99968 -0.00023 0.00000 0.01798 0.01805 -2.98163 D39 -0.88673 -0.00042 0.00000 0.01325 0.01329 -0.87344 D40 3.12196 0.00018 0.00000 0.01922 0.01928 3.14124 D41 -1.04665 -0.00005 0.00000 0.01861 0.01873 -1.02792 D42 1.06631 -0.00024 0.00000 0.01388 0.01397 1.08028 D43 -0.92949 0.00026 0.00000 0.02107 0.02110 -0.90838 D44 1.18509 0.00004 0.00000 0.02047 0.02055 1.20564 D45 -2.98514 -0.00015 0.00000 0.01574 0.01579 -2.96935 D46 1.17319 0.00047 0.00000 0.01440 0.01439 1.18757 D47 -1.72522 0.00035 0.00000 0.00934 0.00931 -1.71591 D48 2.95704 -0.00008 0.00000 0.01192 0.01195 2.96900 D49 0.05863 -0.00020 0.00000 0.00687 0.00688 0.06551 D50 -0.60956 -0.00030 0.00000 -0.01013 -0.01003 -0.61959 D51 2.77522 -0.00042 0.00000 -0.01519 -0.01511 2.76011 D52 -1.20192 0.00046 0.00000 0.02835 0.02851 -1.17341 D53 0.99363 0.00037 0.00000 0.03281 0.03289 1.02652 D54 2.98826 0.00037 0.00000 0.03378 0.03391 3.02218 D55 -3.00553 0.00001 0.00000 0.02270 0.02275 -2.98278 D56 -0.80998 -0.00008 0.00000 0.02715 0.02713 -0.78285 D57 1.18465 -0.00008 0.00000 0.02813 0.02815 1.21280 D58 0.54435 0.00027 0.00000 0.04434 0.04432 0.58868 D59 2.73990 0.00018 0.00000 0.04879 0.04870 2.78861 D60 -1.54865 0.00019 0.00000 0.04977 0.04972 -1.49893 D61 -1.18974 -0.00018 0.00000 0.01024 0.01026 -1.17949 D62 1.72451 -0.00043 0.00000 0.00749 0.00754 1.73205 D63 -2.98075 0.00037 0.00000 0.01456 0.01454 -2.96621 D64 -0.06649 0.00012 0.00000 0.01182 0.01182 -0.05467 D65 0.61228 0.00058 0.00000 -0.00424 -0.00431 0.60796 D66 -2.75665 0.00033 0.00000 -0.00699 -0.00704 -2.76369 D67 1.15368 -0.00043 0.00000 0.02169 0.02158 1.17526 D68 -1.04740 -0.00011 0.00000 0.02548 0.02545 -1.02195 D69 -3.04491 -0.00008 0.00000 0.02669 0.02661 -3.01830 D70 2.96647 -0.00033 0.00000 0.02033 0.02025 2.98672 D71 0.76539 -0.00001 0.00000 0.02413 0.02412 0.78951 D72 -1.23212 0.00002 0.00000 0.02534 0.02528 -1.20684 D73 -0.61229 -0.00039 0.00000 0.03918 0.03917 -0.57312 D74 -2.81337 -0.00007 0.00000 0.04297 0.04304 -2.77033 D75 1.47231 -0.00004 0.00000 0.04419 0.04420 1.51651 D76 0.01479 -0.00025 0.00000 -0.00877 -0.00875 0.00603 D77 -2.90018 -0.00004 0.00000 -0.00608 -0.00608 -2.90626 D78 2.91404 -0.00012 0.00000 -0.00352 -0.00348 2.91055 D79 -0.00093 0.00009 0.00000 -0.00082 -0.00081 -0.00175 D80 0.04736 -0.00003 0.00000 -0.05573 -0.05574 -0.00838 D81 2.24277 -0.00014 0.00000 -0.06055 -0.06062 2.18215 D82 -2.01236 -0.00012 0.00000 -0.06226 -0.06226 -2.07463 D83 -2.14081 -0.00015 0.00000 -0.06268 -0.06263 -2.20344 D84 0.05460 -0.00026 0.00000 -0.06750 -0.06751 -0.01291 D85 2.08265 -0.00023 0.00000 -0.06922 -0.06915 2.01349 D86 2.11594 0.00004 0.00000 -0.06373 -0.06375 2.05219 D87 -1.97184 -0.00007 0.00000 -0.06856 -0.06862 -2.04046 D88 0.05621 -0.00005 0.00000 -0.07027 -0.07027 -0.01406 Item Value Threshold Converged? Maximum Force 0.001031 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.115838 0.001800 NO RMS Displacement 0.025006 0.001200 NO Predicted change in Energy=-1.129004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396119 -1.135496 -0.242668 2 8 0 -1.978707 0.027622 0.359423 3 6 0 -1.351455 1.187568 -0.205033 4 6 0 -0.250659 0.723335 -1.070036 5 6 0 -0.279663 -0.683494 -1.098013 6 1 0 0.105582 1.363435 -1.860911 7 1 0 0.045492 -1.302440 -1.918962 8 8 0 -1.814014 -2.257482 0.004096 9 8 0 -1.730360 2.315211 0.077555 10 6 0 1.452848 -1.416010 0.195115 11 6 0 1.548573 1.326349 0.242602 12 1 0 1.461876 2.406014 0.145606 13 1 0 1.292626 -2.483928 0.070935 14 6 0 2.439903 -0.768069 -0.552764 15 6 0 2.485194 0.636896 -0.530308 16 6 0 1.027511 -0.830669 1.531941 17 6 0 1.075629 0.731117 1.557042 18 1 0 0.113589 1.157799 1.853422 19 1 0 1.790010 1.055426 2.326440 20 1 0 0.043734 -1.205969 1.828261 21 1 0 1.730430 -1.223190 2.279797 22 1 0 3.006237 -1.314810 -1.301311 23 1 0 3.087707 1.169541 -1.260695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433446 0.000000 3 C 2.323798 1.434409 0.000000 4 C 2.334923 2.348088 1.474956 0.000000 5 C 1.477293 2.348735 2.333887 1.407406 0.000000 6 H 3.334436 3.325437 2.212649 1.078016 2.218185 7 H 2.217222 3.325280 3.330038 2.216336 1.078321 8 O 1.222449 2.318422 3.482250 3.533144 2.458926 9 O 3.481614 2.318229 1.222703 2.457753 3.532523 10 C 2.896024 3.726479 3.847448 3.013194 2.282620 11 C 3.868769 3.760590 2.937652 2.307353 3.029714 12 H 4.567404 4.188087 3.085837 2.691091 3.758272 13 H 3.024229 4.134335 4.532903 3.737657 2.660844 14 C 3.866034 4.581410 4.280167 3.119451 2.774975 15 C 4.276529 4.592303 3.889591 2.789923 3.116112 16 C 3.019294 3.338983 3.570692 3.289214 2.940582 17 C 3.582281 3.355318 3.033808 2.942896 3.299584 18 H 3.454275 2.808386 2.526752 2.977926 3.500854 19 H 4.642399 4.373644 4.036659 3.976262 4.362828 20 H 2.523269 2.787382 3.436547 3.494138 2.990091 21 H 4.018187 4.360053 4.635100 4.351442 3.967536 22 H 4.531403 5.423082 5.143267 3.849011 3.352167 23 H 5.143371 5.440340 4.562992 3.373445 3.846997 6 7 8 9 10 6 H 0.000000 7 H 2.667184 0.000000 8 O 4.502681 2.840427 0.000000 9 O 2.834468 4.497459 4.574048 0.000000 10 C 3.710483 2.542218 3.378899 4.905981 0.000000 11 C 2.551150 3.720503 4.920134 3.428774 2.744440 12 H 2.636781 4.474507 5.700849 3.194253 3.822355 13 H 4.465793 2.628868 3.115599 5.671880 1.086987 14 C 3.421054 2.808069 4.541393 5.224463 1.397650 15 C 2.821510 3.411969 5.210202 4.577897 2.409647 16 C 4.144332 3.618793 3.527658 4.429182 1.520079 17 C 3.608769 4.156819 4.437725 3.545675 2.570466 18 H 3.720029 4.504254 4.335874 2.809529 3.341870 19 H 4.523944 5.160069 5.418268 4.363204 3.280887 20 H 4.496181 3.748465 2.807932 4.314057 2.167230 21 H 5.145504 4.524917 4.337241 5.417307 2.111902 22 H 3.987474 3.024509 5.082080 6.124841 2.159293 23 H 3.048101 3.974805 6.113187 5.130033 3.387804 11 12 13 14 15 11 C 0.000000 12 H 1.087474 0.000000 13 H 3.822720 4.893440 0.000000 14 C 2.411153 3.393974 2.156251 0.000000 15 C 1.396422 2.152630 3.394592 1.405874 0.000000 16 C 2.566442 3.547775 2.222182 2.518881 2.920866 17 C 1.518463 2.224099 3.548537 2.925762 2.520472 18 H 2.163870 2.508496 4.222507 3.861403 3.402649 19 H 2.115200 2.586077 4.226313 3.469482 2.969757 20 H 3.345368 4.229524 2.506213 3.406267 3.862606 21 H 3.268544 4.218768 2.580737 2.955315 3.453444 22 H 3.388830 4.280554 2.487239 1.086270 2.162195 23 H 2.157179 2.479894 4.282919 2.162209 1.086369 16 17 18 19 20 16 C 0.000000 17 C 1.562729 0.000000 18 H 2.211924 1.093353 0.000000 19 H 2.184030 1.098859 1.744882 0.000000 20 H 1.093834 2.211486 2.364934 2.900270 0.000000 21 H 1.098843 2.184137 2.909481 2.279872 1.746174 22 H 3.489565 4.010392 4.943030 4.500867 4.310741 23 H 4.005504 3.490031 4.306187 3.816356 4.944741 21 22 23 21 H 0.000000 22 H 3.802684 0.000000 23 H 4.483575 2.486018 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.477267 1.162654 -0.201973 2 8 0 2.058222 0.001721 0.405885 3 6 0 1.485009 -1.161124 -0.207914 4 6 0 0.415014 -0.705427 -1.115076 5 6 0 0.412519 0.701976 -1.116567 6 1 0 0.110845 -1.338291 -1.933051 7 1 0 0.111473 1.328882 -1.940665 8 8 0 1.857028 2.288865 0.084056 9 8 0 1.876551 -2.285125 0.071942 10 6 0 -1.394700 1.370876 0.106907 11 6 0 -1.428644 -1.373347 0.100937 12 1 0 -1.312425 -2.448770 -0.011137 13 1 0 -1.253798 2.444276 0.009432 14 6 0 -2.330643 0.715214 -0.697793 15 6 0 -2.344202 -0.690587 -0.702546 16 6 0 -1.018320 0.770056 1.451523 17 6 0 -1.031171 -0.792612 1.446482 18 1 0 -0.074242 -1.203136 1.779912 19 1 0 -1.772730 -1.147347 2.175690 20 1 0 -0.058353 1.161657 1.800215 21 1 0 -1.764123 1.132506 2.172539 22 1 0 -2.874220 1.263167 -1.462158 23 1 0 -2.899617 -1.222709 -1.469721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1711742 0.8567637 0.6534800 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4532108063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490950807 A.U. after 17 cycles Convg = 0.5695D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000407444 0.000094488 -0.000732465 2 8 0.000112890 -0.000477721 0.000188784 3 6 0.000470790 0.000565568 0.000394930 4 6 -0.000833997 -0.000844331 -0.001035653 5 6 -0.000258105 0.001216365 0.000272088 6 1 0.000156033 -0.000049960 -0.000154213 7 1 0.000013324 -0.000256537 0.000209704 8 8 0.000000780 -0.000287624 0.000068456 9 8 0.000048624 0.000155601 -0.000003102 10 6 0.000113403 0.000059040 0.000280118 11 6 -0.000008415 0.000434882 -0.000113882 12 1 -0.000341409 -0.000354919 0.000029450 13 1 0.000079798 0.000021439 -0.000225497 14 6 -0.000296668 0.000442326 0.000297866 15 6 0.000426106 -0.000408450 0.000462170 16 6 0.000296296 -0.000156914 0.000080197 17 6 0.000298010 -0.000209120 0.000014888 18 1 -0.000109240 0.000020082 0.000113657 19 1 0.000098366 0.000052429 -0.000048611 20 1 0.000244178 0.000052560 -0.000051879 21 1 -0.000131454 0.000037078 0.000146780 22 1 0.000046090 -0.000025981 -0.000070389 23 1 -0.000017955 -0.000080302 -0.000123396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216365 RMS 0.000340937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000694215 RMS 0.000151408 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 11 12 13 14 15 16 17 Eigenvalues --- -0.03877 0.00086 0.00192 0.00425 0.00674 Eigenvalues --- 0.01120 0.01319 0.01407 0.01528 0.01949 Eigenvalues --- 0.02134 0.02239 0.02430 0.02840 0.03016 Eigenvalues --- 0.03142 0.03311 0.03694 0.03993 0.04034 Eigenvalues --- 0.04170 0.04277 0.04358 0.05315 0.06035 Eigenvalues --- 0.06360 0.07156 0.07191 0.08123 0.08360 Eigenvalues --- 0.09151 0.10464 0.10731 0.11206 0.11291 Eigenvalues --- 0.13495 0.14666 0.15350 0.17789 0.21273 Eigenvalues --- 0.22175 0.22265 0.23067 0.23404 0.24262 Eigenvalues --- 0.25598 0.28254 0.28690 0.28946 0.29258 Eigenvalues --- 0.29337 0.29403 0.29515 0.29840 0.30087 Eigenvalues --- 0.30429 0.33226 0.34802 0.34892 0.37074 Eigenvalues --- 0.53432 0.83958 0.849371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00551 -0.00919 0.00223 -0.00310 -0.00741 R6 R7 R8 R9 R10 1 0.00326 -0.05623 -0.00118 0.46116 0.21129 R11 R12 R13 R14 R15 1 -0.00104 0.61037 0.00216 -0.05666 -0.00416 R16 R17 R18 R19 R20 1 -0.01200 -0.06068 -0.00841 0.05011 -0.00030 R21 R22 R23 R24 R25 1 0.00052 0.00983 -0.00106 0.00225 -0.00225 R26 A1 A2 A3 A4 1 0.00214 -0.00313 0.00001 0.00337 -0.01204 A5 A6 A7 A8 A9 1 -0.00218 0.00230 -0.00039 0.00812 0.01162 A10 A11 A12 A13 A14 1 -0.03259 -0.02547 0.03902 -0.02010 -0.03299 A15 A16 A17 A18 A19 1 -0.06072 -0.05052 0.00848 0.01900 -0.03647 A20 A21 A22 A23 A24 1 0.03888 -0.02976 -0.06125 -0.03077 -0.05887 A25 A26 A27 A28 A29 1 -0.03964 0.01399 0.00632 0.03598 -0.03629 A30 A31 A32 A33 A34 1 -0.00335 0.01214 0.01647 0.03735 0.01344 A35 A36 A37 A38 A39 1 -0.00358 -0.01649 0.00974 -0.00314 -0.01228 A40 A41 A42 A43 A44 1 0.01002 0.00629 -0.00780 0.00353 -0.00956 A45 A46 A47 A48 A49 1 -0.00453 0.00617 0.00777 -0.00472 0.00335 A50 A51 D1 D2 D3 1 -0.00733 -0.00692 -0.00198 0.00752 0.01368 D4 D5 D6 D7 D8 1 -0.12011 -0.03118 0.00301 -0.13079 -0.04185 D9 D10 D11 D12 D13 1 -0.01039 -0.00059 0.02032 0.14077 0.05344 D14 D15 D16 D17 D18 1 0.06577 0.00926 0.12970 0.04237 0.05470 D19 D20 D21 D22 D23 1 -0.02059 0.11588 0.02963 -0.14072 -0.00426 D24 D25 D26 D27 D28 1 -0.09051 -0.06269 0.07378 -0.01248 -0.06931 D29 D30 D31 D32 D33 1 0.06716 -0.01910 0.01755 -0.01219 0.02774 D34 D35 D36 D37 D38 1 -0.00200 0.01412 -0.01562 0.01747 0.01355 D39 D40 D41 D42 D43 1 0.02868 0.00392 0.00000 0.01514 0.01327 D44 D45 D46 D47 D48 1 0.00935 0.02448 0.03266 0.06607 -0.03616 D49 D50 D51 D52 D53 1 -0.00275 0.10618 0.13959 -0.02473 -0.00711 D54 D55 D56 D57 D58 1 -0.01366 0.03024 0.04786 0.04131 -0.10818 D59 D60 D61 D62 D63 1 -0.09056 -0.09710 -0.07850 -0.10787 0.07826 D64 D65 D66 D67 D68 1 0.04889 -0.09647 -0.12584 0.04917 0.03376 D69 D70 D71 D72 D73 1 0.04065 -0.08317 -0.09858 -0.09169 0.08449 D74 D75 D76 D77 D78 1 0.06908 0.07597 -0.00020 0.02786 -0.03168 D79 D80 D81 D82 D83 1 -0.00363 0.01316 0.03109 0.02011 -0.00606 D84 D85 D86 D87 D88 1 0.01187 0.00089 0.00324 0.02117 0.01019 RFO step: Lambda0=9.070659472D-06 Lambda=-7.31417278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01398907 RMS(Int)= 0.00009935 Iteration 2 RMS(Cart)= 0.00010322 RMS(Int)= 0.00003723 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70882 -0.00005 0.00000 0.00147 0.00148 2.71030 R2 2.79168 -0.00011 0.00000 -0.00203 -0.00203 2.78965 R3 2.31009 0.00028 0.00000 0.00045 0.00045 2.31055 R4 2.71064 0.00043 0.00000 0.00027 0.00026 2.71090 R5 2.78726 0.00004 0.00000 0.00138 0.00138 2.78864 R6 2.31057 0.00013 0.00000 -0.00016 -0.00016 2.31041 R7 2.65961 -0.00056 0.00000 -0.00260 -0.00263 2.65699 R8 2.03715 0.00014 0.00000 0.00032 0.00032 2.03747 R9 4.36027 0.00045 0.00000 -0.03687 -0.03694 4.32333 R10 5.08542 -0.00008 0.00000 -0.04543 -0.04540 5.04003 R11 2.03773 -0.00001 0.00000 0.00024 0.00024 2.03797 R12 4.31353 0.00069 0.00000 0.01368 0.01368 4.32721 R13 2.05411 -0.00001 0.00000 -0.00003 -0.00003 2.05407 R14 2.64118 -0.00028 0.00000 0.00106 0.00106 2.64223 R15 2.87253 -0.00005 0.00000 -0.00083 -0.00082 2.87171 R16 2.05503 -0.00029 0.00000 -0.00231 -0.00229 2.05274 R17 2.63885 -0.00003 0.00000 0.00287 0.00285 2.64170 R18 2.86948 0.00005 0.00000 0.00246 0.00249 2.87197 R19 2.65672 -0.00054 0.00000 -0.00265 -0.00267 2.65404 R20 2.05275 0.00008 0.00000 0.00028 0.00028 2.05304 R21 2.05294 0.00003 0.00000 0.00007 0.00007 2.05301 R22 2.95313 -0.00007 0.00000 0.00026 0.00032 2.95344 R23 2.06705 -0.00025 0.00000 -0.00065 -0.00065 2.06640 R24 2.07651 0.00000 0.00000 -0.00005 -0.00005 2.07646 R25 2.06614 0.00014 0.00000 0.00031 0.00031 2.06645 R26 2.07654 0.00004 0.00000 -0.00002 -0.00002 2.07652 A1 1.87767 -0.00009 0.00000 -0.00084 -0.00086 1.87681 A2 2.11883 0.00013 0.00000 -0.00006 -0.00006 2.11877 A3 2.28637 -0.00005 0.00000 0.00083 0.00084 2.28721 A4 1.88930 -0.00002 0.00000 -0.00039 -0.00041 1.88888 A5 1.87823 -0.00023 0.00000 -0.00158 -0.00160 1.87663 A6 2.11686 0.00023 0.00000 0.00160 0.00162 2.11848 A7 2.28775 0.00000 0.00000 -0.00005 -0.00004 2.28772 A8 1.88693 0.00013 0.00000 0.00043 0.00045 1.88738 A9 2.08288 0.00005 0.00000 0.00173 0.00174 2.08462 A10 1.73765 -0.00023 0.00000 -0.01516 -0.01509 1.72256 A11 1.58401 -0.00026 0.00000 -0.02258 -0.02254 1.56147 A12 2.19661 -0.00006 0.00000 -0.00174 -0.00176 2.19485 A13 1.86358 -0.00002 0.00000 0.00426 0.00418 1.86775 A14 2.27459 -0.00006 0.00000 0.00839 0.00820 2.28279 A15 1.57529 0.00000 0.00000 0.00832 0.00832 1.58361 A16 1.31795 0.00009 0.00000 0.01229 0.01233 1.33028 A17 1.88589 0.00020 0.00000 0.00094 0.00091 1.88680 A18 2.08641 -0.00022 0.00000 -0.00571 -0.00570 2.08070 A19 1.71875 0.00004 0.00000 0.00997 0.01005 1.72880 A20 2.19281 0.00000 0.00000 0.00424 0.00428 2.19709 A21 1.86907 -0.00001 0.00000 -0.00287 -0.00300 1.86607 A22 1.58903 -0.00002 0.00000 -0.00544 -0.00539 1.58364 A23 1.70993 -0.00005 0.00000 0.00054 0.00057 1.71050 A24 1.65501 -0.00006 0.00000 0.00142 0.00141 1.65642 A25 1.73378 0.00024 0.00000 -0.00352 -0.00354 1.73024 A26 2.09258 -0.00005 0.00000 -0.00272 -0.00274 2.08984 A27 2.02366 0.00009 0.00000 0.00392 0.00395 2.02761 A28 2.08252 -0.00009 0.00000 -0.00061 -0.00062 2.08190 A29 1.64999 0.00003 0.00000 0.00333 0.00336 1.65335 A30 1.71847 0.00023 0.00000 0.01279 0.01275 1.73122 A31 2.08781 0.00019 0.00000 0.00305 0.00295 2.09077 A32 2.02813 -0.00005 0.00000 -0.00296 -0.00286 2.02527 A33 2.08805 -0.00017 0.00000 -0.00434 -0.00439 2.08366 A34 2.06860 0.00019 0.00000 0.00118 0.00119 2.06979 A35 2.09855 -0.00006 0.00000 -0.00063 -0.00064 2.09791 A36 2.09117 -0.00013 0.00000 -0.00030 -0.00031 2.09086 A37 2.07218 -0.00005 0.00000 -0.00290 -0.00291 2.06927 A38 2.09676 0.00011 0.00000 0.00153 0.00153 2.09829 A39 2.09106 -0.00010 0.00000 0.00039 0.00038 2.09144 A40 1.97181 -0.00013 0.00000 -0.00288 -0.00291 1.96889 A41 1.93669 0.00003 0.00000 -0.00043 -0.00043 1.93626 A42 1.85666 0.00014 0.00000 0.00396 0.00397 1.86063 A43 1.94576 -0.00001 0.00000 -0.00010 -0.00010 1.94566 A44 1.90326 0.00006 0.00000 0.00057 0.00058 1.90384 A45 1.84252 -0.00007 0.00000 -0.00072 -0.00073 1.84180 A46 1.96866 0.00002 0.00000 0.00074 0.00074 1.96939 A47 1.93449 0.00005 0.00000 0.00218 0.00218 1.93668 A48 1.86286 -0.00007 0.00000 -0.00319 -0.00318 1.85967 A49 1.94688 -0.00010 0.00000 -0.00056 -0.00058 1.94630 A50 1.90310 0.00010 0.00000 0.00003 0.00005 1.90314 A51 1.84113 0.00001 0.00000 0.00061 0.00062 1.84175 D1 0.10514 0.00015 0.00000 0.01268 0.01266 0.11780 D2 -3.06069 -0.00010 0.00000 0.00983 0.00980 -3.05090 D3 -0.06082 -0.00030 0.00000 -0.01010 -0.01008 -0.07090 D4 -2.72713 -0.00028 0.00000 -0.01061 -0.01063 -2.73776 D5 1.87941 -0.00024 0.00000 -0.00889 -0.00897 1.87044 D6 3.10818 -0.00001 0.00000 -0.00686 -0.00682 3.10136 D7 0.44188 0.00000 0.00000 -0.00737 -0.00737 0.43451 D8 -1.23477 0.00004 0.00000 -0.00565 -0.00571 -1.24048 D9 -0.10897 0.00004 0.00000 -0.01042 -0.01040 -0.11937 D10 3.05754 -0.00004 0.00000 -0.00964 -0.00962 3.04792 D11 0.07102 -0.00022 0.00000 0.00415 0.00415 0.07517 D12 2.74102 -0.00002 0.00000 0.00437 0.00437 2.74540 D13 -1.87130 -0.00014 0.00000 0.00567 0.00569 -1.86561 D14 -2.25471 -0.00007 0.00000 0.00519 0.00518 -2.24953 D15 -3.09882 -0.00013 0.00000 0.00329 0.00329 -3.09552 D16 -0.42881 0.00007 0.00000 0.00351 0.00352 -0.42529 D17 1.24205 -0.00005 0.00000 0.00481 0.00483 1.24688 D18 0.85864 0.00002 0.00000 0.00433 0.00432 0.86296 D19 -0.00623 0.00030 0.00000 0.00362 0.00362 -0.00261 D20 2.62344 0.00022 0.00000 0.00065 0.00067 2.62412 D21 -1.84256 0.00018 0.00000 -0.00680 -0.00682 -1.84938 D22 -2.63731 0.00005 0.00000 0.00213 0.00212 -2.63519 D23 -0.00764 -0.00004 0.00000 -0.00084 -0.00083 -0.00846 D24 1.80954 -0.00008 0.00000 -0.00829 -0.00832 1.80122 D25 1.84952 0.00009 0.00000 -0.01149 -0.01145 1.83807 D26 -1.80400 0.00001 0.00000 -0.01446 -0.01439 -1.81839 D27 0.01318 -0.00003 0.00000 -0.02191 -0.02189 -0.00871 D28 1.86495 0.00002 0.00000 -0.02350 -0.02361 1.84133 D29 -1.78856 -0.00007 0.00000 -0.02647 -0.02656 -1.81512 D30 0.02861 -0.00010 0.00000 -0.03392 -0.03405 -0.00544 D31 2.96332 0.00002 0.00000 0.01637 0.01640 2.97973 D32 0.85349 0.00015 0.00000 0.01777 0.01776 0.87125 D33 1.00267 -0.00003 0.00000 0.02059 0.02061 1.02328 D34 -1.10716 0.00010 0.00000 0.02199 0.02197 -1.08519 D35 -1.22817 0.00004 0.00000 0.01823 0.01821 -1.20996 D36 2.94518 0.00017 0.00000 0.01963 0.01957 2.96475 D37 1.18753 -0.00005 0.00000 0.01943 0.01943 1.20696 D38 -2.98163 -0.00013 0.00000 0.01705 0.01703 -2.96461 D39 -0.87344 -0.00019 0.00000 0.01607 0.01603 -0.85741 D40 3.14124 0.00018 0.00000 0.02354 0.02349 -3.11846 D41 -1.02792 0.00010 0.00000 0.02115 0.02109 -1.00683 D42 1.08028 0.00004 0.00000 0.02018 0.02009 1.10037 D43 -0.90838 0.00017 0.00000 0.02516 0.02517 -0.88322 D44 1.20564 0.00009 0.00000 0.02277 0.02276 1.22841 D45 -2.96935 0.00003 0.00000 0.02180 0.02177 -2.94758 D46 1.18757 0.00003 0.00000 -0.00714 -0.00719 1.18038 D47 -1.71591 0.00007 0.00000 -0.00825 -0.00828 -1.72419 D48 2.96900 -0.00008 0.00000 -0.00622 -0.00625 2.96275 D49 0.06551 -0.00004 0.00000 -0.00733 -0.00733 0.05818 D50 -0.61959 -0.00019 0.00000 -0.00374 -0.00376 -0.62335 D51 2.76011 -0.00015 0.00000 -0.00485 -0.00485 2.75526 D52 -1.17341 0.00014 0.00000 0.00506 0.00508 -1.16833 D53 1.02652 0.00004 0.00000 0.00231 0.00233 1.02885 D54 3.02218 0.00005 0.00000 0.00344 0.00346 3.02563 D55 -2.98278 0.00005 0.00000 0.00521 0.00522 -2.97756 D56 -0.78285 -0.00005 0.00000 0.00247 0.00247 -0.78038 D57 1.21280 -0.00004 0.00000 0.00360 0.00360 1.21640 D58 0.58868 0.00018 0.00000 0.00443 0.00444 0.59311 D59 2.78861 0.00009 0.00000 0.00169 0.00168 2.79029 D60 -1.49893 0.00010 0.00000 0.00282 0.00281 -1.49611 D61 -1.17949 0.00002 0.00000 -0.00349 -0.00343 -1.18292 D62 1.73205 -0.00017 0.00000 -0.00826 -0.00822 1.72382 D63 -2.96621 0.00018 0.00000 0.00086 0.00088 -2.96532 D64 -0.05467 -0.00001 0.00000 -0.00391 -0.00391 -0.05858 D65 0.60796 0.00026 0.00000 0.01256 0.01254 0.62051 D66 -2.76369 0.00008 0.00000 0.00779 0.00775 -2.75594 D67 1.17526 -0.00002 0.00000 -0.00018 -0.00023 1.17503 D68 -1.02195 0.00006 0.00000 -0.00174 -0.00177 -1.02372 D69 -3.01830 0.00006 0.00000 -0.00180 -0.00182 -3.02012 D70 2.98672 -0.00013 0.00000 -0.00089 -0.00093 2.98580 D71 0.78951 -0.00005 0.00000 -0.00245 -0.00247 0.78704 D72 -1.20684 -0.00005 0.00000 -0.00251 -0.00252 -1.20936 D73 -0.57312 -0.00016 0.00000 -0.01074 -0.01074 -0.58385 D74 -2.77033 -0.00007 0.00000 -0.01230 -0.01228 -2.78261 D75 1.51651 -0.00007 0.00000 -0.01236 -0.01233 1.50417 D76 0.00603 -0.00011 0.00000 -0.00622 -0.00623 -0.00019 D77 -2.90626 0.00005 0.00000 -0.00162 -0.00161 -2.90788 D78 2.91055 -0.00013 0.00000 -0.00517 -0.00519 2.90536 D79 -0.00175 0.00002 0.00000 -0.00057 -0.00058 -0.00232 D80 -0.00838 -0.00004 0.00000 0.00233 0.00234 -0.00604 D81 2.18215 -0.00004 0.00000 0.00538 0.00538 2.18753 D82 -2.07463 -0.00003 0.00000 0.00583 0.00583 -2.06880 D83 -2.20344 0.00003 0.00000 0.00528 0.00529 -2.19815 D84 -0.01291 0.00003 0.00000 0.00833 0.00833 -0.00458 D85 2.01349 0.00004 0.00000 0.00878 0.00878 2.02227 D86 2.05219 0.00009 0.00000 0.00587 0.00588 2.05807 D87 -2.04046 0.00009 0.00000 0.00893 0.00892 -2.03154 D88 -0.01406 0.00010 0.00000 0.00937 0.00937 -0.00469 Item Value Threshold Converged? Maximum Force 0.000694 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.063646 0.001800 NO RMS Displacement 0.013988 0.001200 NO Predicted change in Energy=-3.265201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403401 -1.122976 -0.235826 2 8 0 -1.968303 0.049165 0.367480 3 6 0 -1.337777 1.200168 -0.211790 4 6 0 -0.243133 0.719041 -1.076610 5 6 0 -0.283820 -0.686289 -1.093188 6 1 0 0.117644 1.348328 -1.874307 7 1 0 0.033148 -1.318300 -1.907525 8 8 0 -1.834710 -2.239262 0.014862 9 8 0 -1.707908 2.333239 0.060134 10 6 0 1.462654 -1.418727 0.193991 11 6 0 1.528181 1.321995 0.239804 12 1 0 1.428196 2.399601 0.146349 13 1 0 1.310622 -2.486855 0.061738 14 6 0 2.445191 -0.760412 -0.551816 15 6 0 2.478872 0.643446 -0.528287 16 6 0 1.034337 -0.841407 1.532858 17 6 0 1.067143 0.720953 1.557352 18 1 0 0.102883 1.137612 1.861289 19 1 0 1.784585 1.052553 2.320754 20 1 0 0.054402 -1.225981 1.828756 21 1 0 1.740068 -1.227313 2.281468 22 1 0 3.017996 -1.301730 -1.299599 23 1 0 3.079093 1.181906 -1.256353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434227 0.000000 3 C 2.324195 1.434547 0.000000 4 C 2.333702 2.347412 1.475683 0.000000 5 C 1.476219 2.347749 2.333754 1.406017 0.000000 6 H 3.332497 3.326351 2.214535 1.078185 2.216075 7 H 2.212780 3.324366 3.331310 2.217545 1.078448 8 O 1.222688 2.319285 3.482527 3.532136 2.458609 9 O 3.482204 2.319324 1.222616 2.458331 3.532100 10 C 2.913156 3.735809 3.855604 3.015657 2.289861 11 C 3.846853 3.723144 2.903876 2.287806 3.015531 12 H 4.535697 4.136382 3.036035 2.667068 3.740344 13 H 3.051988 4.156468 4.547854 3.740022 2.667984 14 C 3.878526 4.580333 4.274382 3.113081 2.783178 15 C 4.275257 4.575253 3.870002 2.777712 3.117656 16 C 3.024911 3.341717 3.583120 3.297916 2.942400 17 C 3.566392 3.328818 3.023765 2.941867 3.291017 18 H 3.431769 2.775967 2.525286 2.987671 3.493578 19 H 4.629502 4.348131 4.023023 3.970511 4.353949 20 H 2.529486 2.802260 3.462396 3.508958 2.990554 21 H 4.028530 4.364031 4.645657 4.358677 3.972044 22 H 4.551078 5.428374 5.139609 3.842942 3.365021 23 H 5.142635 5.421821 4.538742 3.359127 3.850449 6 7 8 9 10 6 H 0.000000 7 H 2.668173 0.000000 8 O 4.500161 2.834190 0.000000 9 O 2.836328 4.498521 4.574483 0.000000 10 C 3.707222 2.543608 3.402642 4.914024 0.000000 11 C 2.541609 3.717164 4.903284 3.395168 2.741888 12 H 2.627883 4.470721 5.672997 3.137991 3.818781 13 H 4.458710 2.622109 3.155411 5.687252 1.086969 14 C 3.407820 2.822612 4.563516 5.214728 1.398209 15 C 2.807850 3.425246 5.216513 4.553105 2.409760 16 C 4.152594 3.614698 3.534083 4.446032 1.519645 17 C 3.615443 4.151273 4.422997 3.541474 2.567764 18 H 3.741563 4.498924 4.308925 2.820044 3.341216 19 H 4.523794 5.154301 5.408557 4.352938 3.276277 20 H 4.510403 3.737481 2.808148 4.347621 2.166283 21 H 5.151374 4.524325 4.352078 5.431426 2.114512 22 H 3.970533 3.046173 5.114248 6.115230 2.159534 23 H 3.029808 3.994100 6.120934 5.096477 3.388165 11 12 13 14 15 11 C 0.000000 12 H 1.086262 0.000000 13 H 3.819212 4.888603 0.000000 14 C 2.409147 3.392255 2.155065 0.000000 15 C 1.397929 2.154793 3.392893 1.404459 0.000000 16 C 2.568303 3.547064 2.224417 2.518519 2.922292 17 C 1.519783 2.222420 3.547700 2.922678 2.519697 18 H 2.166722 2.508005 4.223006 3.861603 3.405818 19 H 2.113929 2.582555 4.225543 3.460478 2.960818 20 H 3.344993 4.226422 2.508037 3.405841 3.863737 21 H 3.272959 4.220249 2.588064 2.956805 3.455473 22 H 3.387218 4.279962 2.484529 1.086420 2.160853 23 H 2.159499 2.485118 4.280731 2.161203 1.086408 16 17 18 19 20 16 C 0.000000 17 C 1.562896 0.000000 18 H 2.211783 1.093517 0.000000 19 H 2.184202 1.098847 1.745413 0.000000 20 H 1.093492 2.211302 2.364313 2.902984 0.000000 21 H 1.098816 2.184699 2.906853 2.280639 1.745400 22 H 3.488498 4.007398 4.943630 4.491203 4.309899 23 H 4.006809 3.489606 4.310391 3.806334 4.946167 21 22 23 21 H 0.000000 22 H 3.802983 0.000000 23 H 4.484808 2.484763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.476096 1.164277 -0.206343 2 8 0 2.048573 0.004465 0.413426 3 6 0 1.481686 -1.159910 -0.203662 4 6 0 0.413909 -0.704581 -1.114799 5 6 0 0.411611 0.701429 -1.118410 6 1 0 0.110263 -1.337197 -1.933383 7 1 0 0.113265 1.330961 -1.941654 8 8 0 1.860399 2.290894 0.072964 9 8 0 1.873852 -2.283568 0.076317 10 6 0 -1.414619 1.367919 0.091606 11 6 0 -1.396962 -1.373831 0.112761 12 1 0 -1.259295 -2.446945 0.015602 13 1 0 -1.289898 2.441394 -0.025007 14 6 0 -2.340560 0.686725 -0.704381 15 6 0 -2.331634 -0.717664 -0.693488 16 6 0 -1.031130 0.791587 1.444418 17 6 0 -1.016448 -0.771203 1.455069 18 1 0 -0.054838 -1.160882 1.800375 19 1 0 -1.757874 -1.131752 2.181537 20 1 0 -0.078407 1.203286 1.788726 21 1 0 -1.782484 1.148673 2.162299 22 1 0 -2.894612 1.217140 -1.473793 23 1 0 -2.880404 -1.267496 -1.452975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1710885 0.8586045 0.6547490 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.8427035045 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490969896 A.U. after 13 cycles Convg = 0.5923D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258073 -0.000137312 0.000275274 2 8 -0.000436058 0.000076747 -0.000200813 3 6 -0.000133109 0.000163590 0.000091738 4 6 0.000061876 0.001118701 -0.000183042 5 6 -0.000167164 -0.001414028 -0.000037657 6 1 -0.000182002 0.000035735 -0.000136000 7 1 0.000204493 0.000253222 -0.000049813 8 8 0.000048369 0.000075141 -0.000003345 9 8 0.000123394 0.000001203 0.000105890 10 6 -0.000014512 0.000066660 -0.000072817 11 6 -0.000226414 -0.000329024 0.000207174 12 1 -0.000077909 0.000479165 -0.000153962 13 1 -0.000010392 0.000011695 0.000112410 14 6 -0.000131292 -0.000169810 0.000043505 15 6 0.000221732 -0.000098007 0.000388371 16 6 0.000040176 -0.000005431 -0.000109905 17 6 0.000447658 -0.000088287 -0.000080221 18 1 0.000012028 -0.000026759 -0.000040274 19 1 -0.000009462 0.000003009 -0.000003398 20 1 -0.000030685 -0.000023664 -0.000057528 21 1 0.000049473 0.000016698 -0.000035155 22 1 0.000001114 -0.000000603 -0.000018206 23 1 -0.000049388 -0.000008640 -0.000042227 ------------------------------------------------------------------- Cartesian Forces: Max 0.001414028 RMS 0.000267854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000968844 RMS 0.000117087 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 11 12 13 14 15 16 17 18 Eigenvalues --- -0.03908 0.00066 0.00192 0.00413 0.00764 Eigenvalues --- 0.01140 0.01285 0.01371 0.01533 0.01950 Eigenvalues --- 0.02118 0.02267 0.02436 0.02873 0.03014 Eigenvalues --- 0.03148 0.03300 0.03707 0.03986 0.04037 Eigenvalues --- 0.04163 0.04292 0.04358 0.05368 0.06047 Eigenvalues --- 0.06386 0.07161 0.07192 0.08125 0.08357 Eigenvalues --- 0.09134 0.10455 0.10734 0.11202 0.11274 Eigenvalues --- 0.13501 0.14745 0.15358 0.17795 0.21282 Eigenvalues --- 0.22177 0.22261 0.23064 0.23413 0.24271 Eigenvalues --- 0.25638 0.28261 0.28690 0.28951 0.29260 Eigenvalues --- 0.29337 0.29402 0.29515 0.29840 0.30088 Eigenvalues --- 0.30432 0.33220 0.34802 0.34893 0.37075 Eigenvalues --- 0.53445 0.83957 0.849371000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00409 -0.00868 0.00238 -0.00364 -0.00832 R6 R7 R8 R9 R10 1 0.00333 -0.06695 -0.00157 0.45934 0.21605 R11 R12 R13 R14 R15 1 -0.00043 0.60555 0.00240 -0.05524 -0.00180 R16 R17 R18 R19 R20 1 -0.01483 -0.06190 -0.00731 0.05029 -0.00041 R21 R22 R23 R24 R25 1 0.00052 0.01011 -0.00128 0.00220 -0.00234 R26 A1 A2 A3 A4 1 0.00227 -0.00495 0.00097 0.00419 -0.01326 A5 A6 A7 A8 A9 1 -0.00247 0.00211 0.00007 0.00852 0.01013 A10 A11 A12 A13 A14 1 -0.03235 -0.02507 0.04001 -0.01598 -0.03097 A15 A16 A17 A18 A19 1 -0.06510 -0.05343 0.01089 0.01453 -0.03851 A20 A21 A22 A23 A24 1 0.04179 -0.03123 -0.05987 -0.03009 -0.06057 A25 A26 A27 A28 A29 1 -0.04005 0.01310 0.00651 0.03709 -0.03877 A30 A31 A32 A33 A34 1 -0.00728 0.01320 0.01409 0.04103 0.01353 A35 A36 A37 A38 A39 1 -0.00404 -0.01593 0.00996 -0.00306 -0.01187 A40 A41 A42 A43 A44 1 0.01060 0.00697 -0.00803 0.00262 -0.00886 A45 A46 A47 A48 A49 1 -0.00535 0.00538 0.00752 -0.00443 0.00439 A50 A51 D1 D2 D3 1 -0.00759 -0.00697 0.00174 0.00889 0.01100 D4 D5 D6 D7 D8 1 -0.12474 -0.03579 0.00300 -0.13274 -0.04380 D9 D10 D11 D12 D13 1 -0.01407 -0.00375 0.02252 0.14350 0.05078 D14 D15 D16 D17 D18 1 0.06489 0.01087 0.13185 0.03912 0.05324 D19 D20 D21 D22 D23 1 -0.02028 0.11664 0.03204 -0.13986 -0.00294 D24 D25 D26 D27 D28 1 -0.08754 -0.06010 0.07682 -0.00779 -0.06607 D29 D30 D31 D32 D33 1 0.07085 -0.01375 0.01807 -0.01361 0.02615 D34 D35 D36 D37 D38 1 -0.00554 0.01307 -0.01861 0.01476 0.00959 D39 D40 D41 D42 D43 1 0.02560 0.00220 -0.00297 0.01304 0.01547 D44 D45 D46 D47 D48 1 0.01031 0.02631 0.03289 0.06548 -0.03608 D49 D50 D51 D52 D53 1 -0.00350 0.10760 0.14019 -0.02513 -0.00785 D54 D55 D56 D57 D58 1 -0.01514 0.02945 0.04673 0.03943 -0.11053 D59 D60 D61 D62 D63 1 -0.09325 -0.10055 -0.07728 -0.10262 0.07532 D64 D65 D66 D67 D68 1 0.04998 -0.10002 -0.12535 0.04785 0.03179 D69 D70 D71 D72 D73 1 0.03874 -0.08157 -0.09763 -0.09068 0.08682 D74 D75 D76 D77 D78 1 0.07076 0.07770 0.00219 0.02622 -0.02862 D79 D80 D81 D82 D83 1 -0.00459 0.01304 0.03088 0.02029 -0.00670 D84 D85 D86 D87 D88 1 0.01113 0.00054 0.00370 0.02153 0.01095 RFO step: Lambda0=7.345944278D-08 Lambda=-2.13873572D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232994 RMS(Int)= 0.00000723 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71030 0.00028 0.00000 -0.00002 -0.00002 2.71027 R2 2.78965 0.00002 0.00000 -0.00009 -0.00009 2.78956 R3 2.31055 -0.00009 0.00000 -0.00006 -0.00006 2.31049 R4 2.71090 0.00017 0.00000 0.00038 0.00038 2.71129 R5 2.78864 0.00016 0.00000 0.00016 0.00016 2.78880 R6 2.31041 -0.00001 0.00000 -0.00003 -0.00003 2.31038 R7 2.65699 0.00097 0.00000 0.00489 0.00489 2.66188 R8 2.03747 0.00006 0.00000 0.00007 0.00007 2.03754 R9 4.32333 0.00012 0.00000 0.00887 0.00888 4.33220 R10 5.04003 0.00004 0.00000 0.00554 0.00554 5.04557 R11 2.03797 -0.00005 0.00000 -0.00031 -0.00031 2.03766 R12 4.32721 0.00005 0.00000 -0.00307 -0.00307 4.32414 R13 2.05407 -0.00002 0.00000 -0.00011 -0.00011 2.05397 R14 2.64223 -0.00017 0.00000 -0.00085 -0.00084 2.64139 R15 2.87171 -0.00022 0.00000 -0.00062 -0.00062 2.87109 R16 2.05274 0.00049 0.00000 0.00124 0.00124 2.05398 R17 2.64170 0.00006 0.00000 0.00002 0.00002 2.64172 R18 2.87197 -0.00018 0.00000 -0.00095 -0.00095 2.87103 R19 2.65404 0.00010 0.00000 0.00038 0.00038 2.65442 R20 2.05304 0.00001 0.00000 0.00001 0.00001 2.05304 R21 2.05301 0.00000 0.00000 -0.00001 -0.00001 2.05301 R22 2.95344 0.00000 0.00000 -0.00010 -0.00010 2.95334 R23 2.06640 0.00002 0.00000 0.00006 0.00006 2.06646 R24 2.07646 0.00000 0.00000 -0.00001 -0.00001 2.07645 R25 2.06645 -0.00003 0.00000 0.00006 0.00006 2.06651 R26 2.07652 -0.00001 0.00000 -0.00002 -0.00002 2.07650 A1 1.87681 0.00007 0.00000 0.00095 0.00093 1.87775 A2 2.11877 -0.00002 0.00000 -0.00036 -0.00035 2.11841 A3 2.28721 -0.00004 0.00000 -0.00056 -0.00055 2.28666 A4 1.88888 0.00014 0.00000 0.00087 0.00085 1.88974 A5 1.87663 -0.00002 0.00000 0.00058 0.00057 1.87720 A6 2.11848 0.00004 0.00000 -0.00042 -0.00041 2.11807 A7 2.28772 -0.00002 0.00000 -0.00017 -0.00016 2.28756 A8 1.88738 -0.00003 0.00000 -0.00049 -0.00049 1.88689 A9 2.08462 -0.00003 0.00000 0.00084 0.00084 2.08546 A10 1.72256 0.00009 0.00000 0.00049 0.00049 1.72305 A11 1.56147 0.00007 0.00000 0.00051 0.00051 1.56199 A12 2.19485 0.00006 0.00000 -0.00027 -0.00026 2.19459 A13 1.86775 -0.00022 0.00000 -0.00304 -0.00304 1.86471 A14 2.28279 -0.00011 0.00000 -0.00314 -0.00314 2.27966 A15 1.58361 0.00013 0.00000 0.00237 0.00236 1.58598 A16 1.33028 0.00002 0.00000 0.00271 0.00271 1.33299 A17 1.88680 -0.00013 0.00000 -0.00074 -0.00074 1.88606 A18 2.08070 0.00018 0.00000 0.00363 0.00363 2.08434 A19 1.72880 0.00005 0.00000 0.00026 0.00026 1.72906 A20 2.19709 -0.00005 0.00000 -0.00301 -0.00301 2.19409 A21 1.86607 0.00003 0.00000 0.00159 0.00159 1.86766 A22 1.58364 -0.00005 0.00000 -0.00113 -0.00113 1.58251 A23 1.71050 -0.00003 0.00000 -0.00117 -0.00116 1.70933 A24 1.65642 0.00004 0.00000 0.00123 0.00123 1.65765 A25 1.73024 0.00007 0.00000 0.00011 0.00011 1.73035 A26 2.08984 0.00006 0.00000 0.00089 0.00089 2.09074 A27 2.02761 0.00000 0.00000 -0.00102 -0.00102 2.02659 A28 2.08190 -0.00009 0.00000 0.00006 0.00006 2.08196 A29 1.65335 0.00006 0.00000 -0.00053 -0.00053 1.65281 A30 1.73122 0.00015 0.00000 0.00035 0.00035 1.73157 A31 2.09077 0.00007 0.00000 0.00031 0.00031 2.09108 A32 2.02527 0.00016 0.00000 0.00128 0.00128 2.02655 A33 2.08366 -0.00024 0.00000 -0.00073 -0.00073 2.08293 A34 2.06979 0.00001 0.00000 -0.00002 -0.00002 2.06977 A35 2.09791 0.00000 0.00000 0.00013 0.00013 2.09805 A36 2.09086 0.00000 0.00000 -0.00033 -0.00033 2.09052 A37 2.06927 0.00007 0.00000 0.00030 0.00030 2.06957 A38 2.09829 -0.00004 0.00000 -0.00035 -0.00035 2.09793 A39 2.09144 -0.00004 0.00000 -0.00070 -0.00070 2.09075 A40 1.96889 0.00007 0.00000 0.00013 0.00013 1.96903 A41 1.93626 -0.00004 0.00000 -0.00048 -0.00048 1.93578 A42 1.86063 -0.00005 0.00000 -0.00008 -0.00008 1.86055 A43 1.94566 0.00000 0.00000 0.00037 0.00037 1.94603 A44 1.90384 -0.00002 0.00000 -0.00043 -0.00043 1.90341 A45 1.84180 0.00004 0.00000 0.00049 0.00049 1.84228 A46 1.96939 0.00008 0.00000 0.00038 0.00038 1.96977 A47 1.93668 -0.00006 0.00000 0.00004 0.00004 1.93671 A48 1.85967 0.00000 0.00000 -0.00008 -0.00008 1.85959 A49 1.94630 -0.00005 0.00000 -0.00041 -0.00041 1.94589 A50 1.90314 0.00000 0.00000 0.00014 0.00014 1.90328 A51 1.84175 0.00002 0.00000 -0.00007 -0.00007 1.84168 D1 0.11780 -0.00016 0.00000 -0.00838 -0.00839 0.10941 D2 -3.05090 -0.00005 0.00000 -0.00731 -0.00731 -3.05821 D3 -0.07090 0.00011 0.00000 0.00537 0.00537 -0.06553 D4 -2.73776 0.00014 0.00000 0.00662 0.00662 -2.73114 D5 1.87044 0.00013 0.00000 0.00699 0.00699 1.87743 D6 3.10136 -0.00002 0.00000 0.00415 0.00415 3.10551 D7 0.43451 0.00002 0.00000 0.00539 0.00539 0.43990 D8 -1.24048 0.00000 0.00000 0.00577 0.00577 -1.23471 D9 -0.11937 0.00017 0.00000 0.00824 0.00825 -0.11112 D10 3.04792 0.00017 0.00000 0.00855 0.00855 3.05647 D11 0.07517 -0.00011 0.00000 -0.00495 -0.00495 0.07021 D12 2.74540 -0.00009 0.00000 -0.00492 -0.00491 2.74048 D13 -1.86561 0.00010 0.00000 -0.00169 -0.00169 -1.86730 D14 -2.24953 -0.00002 0.00000 -0.00161 -0.00161 -2.25114 D15 -3.09552 -0.00011 0.00000 -0.00530 -0.00530 -3.10083 D16 -0.42529 -0.00009 0.00000 -0.00526 -0.00526 -0.43056 D17 1.24688 0.00010 0.00000 -0.00204 -0.00204 1.24485 D18 0.86296 -0.00002 0.00000 -0.00195 -0.00195 0.86101 D19 -0.00261 0.00000 0.00000 -0.00027 -0.00027 -0.00288 D20 2.62412 0.00004 0.00000 0.00074 0.00074 2.62486 D21 -1.84938 -0.00002 0.00000 -0.00093 -0.00093 -1.85032 D22 -2.63519 0.00002 0.00000 -0.00068 -0.00068 -2.63587 D23 -0.00846 0.00006 0.00000 0.00033 0.00033 -0.00813 D24 1.80122 0.00000 0.00000 -0.00134 -0.00134 1.79988 D25 1.83807 0.00000 0.00000 -0.00121 -0.00121 1.83686 D26 -1.81839 0.00004 0.00000 -0.00020 -0.00020 -1.81859 D27 -0.00871 -0.00002 0.00000 -0.00187 -0.00187 -0.01058 D28 1.84133 0.00002 0.00000 -0.00183 -0.00183 1.83950 D29 -1.81512 0.00005 0.00000 -0.00082 -0.00082 -1.81594 D30 -0.00544 -0.00001 0.00000 -0.00250 -0.00250 -0.00793 D31 2.97973 -0.00014 0.00000 0.00007 0.00007 2.97979 D32 0.87125 0.00007 0.00000 0.00088 0.00087 0.87212 D33 1.02328 -0.00007 0.00000 0.00129 0.00129 1.02457 D34 -1.08519 0.00013 0.00000 0.00210 0.00210 -1.08310 D35 -1.20996 -0.00014 0.00000 0.00141 0.00141 -1.20855 D36 2.96475 0.00007 0.00000 0.00222 0.00222 2.96697 D37 1.20696 0.00005 0.00000 0.00075 0.00075 1.20770 D38 -2.96461 0.00011 0.00000 0.00171 0.00172 -2.96289 D39 -0.85741 0.00004 0.00000 0.00208 0.00209 -0.85532 D40 -3.11846 -0.00006 0.00000 0.00052 0.00052 -3.11794 D41 -1.00683 0.00000 0.00000 0.00148 0.00149 -1.00535 D42 1.10037 -0.00007 0.00000 0.00186 0.00186 1.10222 D43 -0.88322 -0.00012 0.00000 -0.00276 -0.00276 -0.88598 D44 1.22841 -0.00006 0.00000 -0.00180 -0.00179 1.22661 D45 -2.94758 -0.00013 0.00000 -0.00142 -0.00142 -2.94900 D46 1.18038 0.00006 0.00000 0.00165 0.00165 1.18203 D47 -1.72419 0.00003 0.00000 0.00274 0.00274 -1.72145 D48 2.96275 0.00006 0.00000 0.00121 0.00121 2.96396 D49 0.05818 0.00003 0.00000 0.00231 0.00231 0.06048 D50 -0.62335 -0.00002 0.00000 0.00077 0.00077 -0.62258 D51 2.75526 -0.00005 0.00000 0.00186 0.00186 2.75713 D52 -1.16833 -0.00002 0.00000 -0.00225 -0.00225 -1.17058 D53 1.02885 -0.00001 0.00000 -0.00204 -0.00204 1.02681 D54 3.02563 -0.00001 0.00000 -0.00175 -0.00175 3.02388 D55 -2.97756 -0.00003 0.00000 -0.00068 -0.00068 -2.97824 D56 -0.78038 -0.00001 0.00000 -0.00047 -0.00047 -0.78085 D57 1.21640 -0.00001 0.00000 -0.00018 -0.00018 1.21622 D58 0.59311 0.00004 0.00000 -0.00072 -0.00072 0.59239 D59 2.79029 0.00006 0.00000 -0.00051 -0.00051 2.78978 D60 -1.49611 0.00005 0.00000 -0.00022 -0.00022 -1.49633 D61 -1.18292 -0.00007 0.00000 0.00048 0.00048 -1.18245 D62 1.72382 -0.00013 0.00000 -0.00318 -0.00318 1.72064 D63 -2.96532 0.00009 0.00000 0.00291 0.00291 -2.96242 D64 -0.05858 0.00003 0.00000 -0.00075 -0.00075 -0.05933 D65 0.62051 0.00009 0.00000 0.00041 0.00041 0.62092 D66 -2.75594 0.00003 0.00000 -0.00325 -0.00325 -2.75919 D67 1.17503 0.00002 0.00000 -0.00104 -0.00104 1.17399 D68 -1.02372 0.00007 0.00000 -0.00081 -0.00081 -1.02453 D69 -3.02012 0.00007 0.00000 -0.00070 -0.00071 -3.02083 D70 2.98580 -0.00006 0.00000 -0.00262 -0.00262 2.98318 D71 0.78704 -0.00002 0.00000 -0.00239 -0.00239 0.78466 D72 -1.20936 -0.00001 0.00000 -0.00228 -0.00228 -1.21164 D73 -0.58385 -0.00008 0.00000 -0.00042 -0.00042 -0.58428 D74 -2.78261 -0.00004 0.00000 -0.00019 -0.00019 -2.78280 D75 1.50417 -0.00003 0.00000 -0.00009 -0.00009 1.50408 D76 -0.00019 -0.00006 0.00000 -0.00066 -0.00066 -0.00085 D77 -2.90788 0.00000 0.00000 0.00294 0.00294 -2.90494 D78 2.90536 -0.00003 0.00000 -0.00168 -0.00168 2.90368 D79 -0.00232 0.00003 0.00000 0.00191 0.00191 -0.00041 D80 -0.00604 0.00006 0.00000 0.00075 0.00075 -0.00530 D81 2.18753 0.00001 0.00000 0.00077 0.00076 2.18830 D82 -2.06880 0.00001 0.00000 0.00053 0.00053 -2.06827 D83 -2.19815 0.00007 0.00000 0.00099 0.00099 -2.19716 D84 -0.00458 0.00001 0.00000 0.00101 0.00101 -0.00357 D85 2.02227 0.00001 0.00000 0.00077 0.00077 2.02305 D86 2.05807 0.00003 0.00000 0.00044 0.00044 2.05851 D87 -2.03154 -0.00002 0.00000 0.00046 0.00046 -2.03108 D88 -0.00469 -0.00003 0.00000 0.00022 0.00022 -0.00447 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.014451 0.001800 NO RMS Displacement 0.002330 0.001200 NO Predicted change in Energy=-1.066574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402823 -1.122917 -0.233691 2 8 0 -1.973775 0.050317 0.361717 3 6 0 -1.340099 1.201228 -0.214797 4 6 0 -0.244583 0.720215 -1.078719 5 6 0 -0.283718 -0.687781 -1.092380 6 1 0 0.115921 1.348025 -1.877749 7 1 0 0.035385 -1.318427 -1.906722 8 8 0 -1.830572 -2.239286 0.022509 9 8 0 -1.708806 2.334355 0.058766 10 6 0 1.462529 -1.418443 0.193220 11 6 0 1.529787 1.322517 0.242043 12 1 0 1.428878 2.400639 0.147901 13 1 0 1.309602 -2.486407 0.061126 14 6 0 2.445207 -0.760251 -0.551671 15 6 0 2.480105 0.643748 -0.526333 16 6 0 1.034255 -0.842094 1.532147 17 6 0 1.068666 0.720148 1.558378 18 1 0 0.104717 1.137046 1.863081 19 1 0 1.786428 1.050303 2.322089 20 1 0 0.053806 -1.226364 1.826848 21 1 0 1.739549 -1.229113 2.280584 22 1 0 3.016787 -1.300756 -1.300983 23 1 0 3.078717 1.182055 -1.255829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434216 0.000000 3 C 2.325068 1.434751 0.000000 4 C 2.335107 2.348132 1.475767 0.000000 5 C 1.476172 2.348505 2.335476 1.408606 0.000000 6 H 3.333926 3.326572 2.215164 1.078220 2.218338 7 H 2.214881 3.325056 3.332151 2.218115 1.078283 8 O 1.222656 2.319019 3.483391 3.533654 2.458232 9 O 3.483085 2.319227 1.222603 2.458306 3.534022 10 C 2.912015 3.740833 3.857963 3.017602 2.288234 11 C 3.847944 3.729311 2.908549 2.292503 3.018407 12 H 4.536473 4.140987 3.039304 2.669999 3.742943 13 H 3.050127 4.160035 4.549253 3.741278 2.665390 14 C 3.878141 4.584616 4.276614 3.115210 2.782922 15 C 4.275965 4.580157 3.873215 2.781169 3.119631 16 C 3.022647 3.348812 3.586716 3.300432 2.940919 17 C 3.566042 3.337232 3.029477 2.945997 3.292070 18 H 3.431700 2.784816 2.531637 2.991645 3.495086 19 H 4.628846 4.356851 4.029111 3.974853 4.354887 20 H 2.525528 2.808488 3.464749 3.510060 2.987622 21 H 4.025837 4.371243 4.649485 4.361373 3.970332 22 H 4.550131 5.430992 5.140250 3.843209 3.363419 23 H 5.142165 5.424478 4.539829 3.359909 3.850841 6 7 8 9 10 6 H 0.000000 7 H 2.667826 0.000000 8 O 4.502068 2.837554 0.000000 9 O 2.837704 4.499796 4.575405 0.000000 10 C 3.708856 2.540964 3.398153 4.915174 0.000000 11 C 2.548173 3.718200 4.901698 3.397924 2.742220 12 H 2.633459 4.471549 5.671741 3.139649 3.819500 13 H 4.459481 2.619204 3.150120 5.687753 1.086914 14 C 3.410115 2.820455 4.560649 5.215846 1.397762 15 C 2.812774 3.425238 5.214887 4.554939 2.409533 16 C 4.155399 3.612541 3.526810 4.448040 1.519316 17 C 3.620624 4.150948 4.418453 3.545257 2.567558 18 H 3.746791 4.499508 4.304958 2.824529 3.341050 19 H 4.529665 5.153627 5.402976 4.357532 3.275927 20 H 4.511692 3.734750 2.798666 4.348750 2.165672 21 H 5.154564 4.521690 4.343399 5.433777 2.114160 22 H 3.970355 3.042365 5.111688 6.115077 2.159215 23 H 3.031912 3.992235 6.118892 5.096698 3.387388 11 12 13 14 15 11 C 0.000000 12 H 1.086919 0.000000 13 H 3.819569 4.889271 0.000000 14 C 2.409543 3.393163 2.155164 0.000000 15 C 1.397939 2.155537 3.393089 1.404661 0.000000 16 C 2.568162 3.547842 2.223395 2.517893 2.921566 17 C 1.519282 2.223341 3.547084 2.922115 2.518733 18 H 2.166330 2.508368 4.222346 3.861174 3.405160 19 H 2.113422 2.584249 4.224646 3.459854 2.959727 20 H 3.344685 4.226681 2.506493 3.404910 3.862862 21 H 3.272684 4.221369 2.586820 2.956257 3.454680 22 H 3.387279 4.280309 2.485072 1.086424 2.160834 23 H 2.159290 2.485432 4.280391 2.160955 1.086405 16 17 18 19 20 16 C 0.000000 17 C 1.562841 0.000000 18 H 2.211459 1.093548 0.000000 19 H 2.184247 1.098835 1.745384 0.000000 20 H 1.093523 2.211543 2.364235 2.903524 0.000000 21 H 1.098809 2.184327 2.906148 2.280275 1.745741 22 H 3.488184 4.006890 4.943109 4.490869 4.309073 23 H 4.006222 3.489043 4.309791 3.806424 4.945044 21 22 23 21 H 0.000000 22 H 3.803168 0.000000 23 H 4.484787 2.483994 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.473437 1.166435 -0.206163 2 8 0 2.054071 0.007986 0.408521 3 6 0 1.486084 -1.158598 -0.203838 4 6 0 0.416973 -0.707030 -1.115416 5 6 0 0.410548 0.701557 -1.118984 6 1 0 0.114973 -1.340294 -1.934153 7 1 0 0.109363 1.327509 -1.943706 8 8 0 1.851935 2.294177 0.076369 9 8 0 1.878533 -2.281149 0.080100 10 6 0 -1.416880 1.365649 0.087458 11 6 0 -1.396500 -1.376336 0.117026 12 1 0 -1.256030 -2.449891 0.021417 13 1 0 -1.293022 2.438959 -0.031057 14 6 0 -2.341575 0.681426 -0.706593 15 6 0 -2.331596 -0.723114 -0.691139 16 6 0 -1.033000 0.793635 1.441621 17 6 0 -1.017392 -0.769052 1.457063 18 1 0 -0.055596 -1.156682 1.804247 19 1 0 -1.758861 -1.127957 2.184284 20 1 0 -0.080515 1.207337 1.784278 21 1 0 -1.784806 1.152024 2.158368 22 1 0 -2.894910 1.208612 -1.478740 23 1 0 -2.877498 -1.275167 -1.451076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707641 0.8580545 0.6542821 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6475238503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -612.490977161 A.U. after 11 cycles Convg = 0.3409D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036124 -0.000026264 -0.000137954 2 8 0.000021936 0.000003149 0.000009253 3 6 0.000036248 0.000001145 -0.000060749 4 6 -0.000121470 -0.001143572 0.000165800 5 6 0.000106012 0.001165152 -0.000034740 6 1 -0.000040494 0.000061790 -0.000017627 7 1 0.000015615 -0.000027412 -0.000025501 8 8 -0.000009978 -0.000057836 0.000037102 9 8 0.000024495 0.000078634 0.000059964 10 6 -0.000279936 -0.000117166 0.000091503 11 6 -0.000136473 0.000010591 -0.000115124 12 1 0.000006536 0.000016253 -0.000035275 13 1 0.000028942 -0.000023309 0.000018364 14 6 0.000098379 0.000057674 -0.000086308 15 6 -0.000075762 -0.000020369 0.000060618 16 6 0.000119167 0.000038773 0.000025731 17 6 0.000156122 -0.000006267 0.000025545 18 1 -0.000016519 0.000006345 -0.000053544 19 1 -0.000010413 -0.000004220 0.000024437 20 1 0.000029533 -0.000002954 0.000011107 21 1 -0.000001501 -0.000016868 -0.000001622 22 1 0.000045611 -0.000005140 0.000016596 23 1 0.000040073 0.000011869 0.000022424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165152 RMS 0.000208045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000800589 RMS 0.000075989 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 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.03901 -0.00122 0.00147 0.00230 0.00532 Eigenvalues --- 0.01137 0.01268 0.01391 0.01561 0.01953 Eigenvalues --- 0.02117 0.02265 0.02455 0.02898 0.03008 Eigenvalues --- 0.03150 0.03346 0.03704 0.03984 0.04043 Eigenvalues --- 0.04222 0.04335 0.04377 0.05390 0.06061 Eigenvalues --- 0.06377 0.07164 0.07198 0.08102 0.08377 Eigenvalues --- 0.09265 0.10449 0.10747 0.11231 0.11267 Eigenvalues --- 0.13503 0.15309 0.15869 0.17800 0.21407 Eigenvalues --- 0.22208 0.22343 0.23170 0.23515 0.24277 Eigenvalues --- 0.25770 0.28266 0.28690 0.28954 0.29259 Eigenvalues --- 0.29338 0.29414 0.29516 0.29841 0.30107 Eigenvalues --- 0.30430 0.33226 0.34802 0.34893 0.37323 Eigenvalues --- 0.53492 0.83958 0.849431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00392 -0.00892 0.00231 -0.00360 -0.00832 R6 R7 R8 R9 R10 1 0.00328 -0.05994 -0.00179 0.45945 0.21502 R11 R12 R13 R14 R15 1 -0.00078 0.59994 0.00229 -0.05556 -0.00189 R16 R17 R18 R19 R20 1 -0.01390 -0.06138 -0.00765 0.04989 -0.00045 R21 R22 R23 R24 R25 1 0.00048 0.00999 -0.00128 0.00219 -0.00246 R26 A1 A2 A3 A4 1 0.00224 -0.00403 0.00072 0.00354 -0.01256 A5 A6 A7 A8 A9 1 -0.00168 0.00169 -0.00030 0.00735 0.01109 A10 A11 A12 A13 A14 1 -0.03184 -0.02473 0.04078 -0.01693 -0.03164 A15 A16 A17 A18 A19 1 -0.06559 -0.05381 0.00980 0.01684 -0.03846 A20 A21 A22 A23 A24 1 0.04141 -0.03156 -0.06082 -0.03238 -0.05953 A25 A26 A27 A28 A29 1 -0.03970 0.01374 0.00595 0.03742 -0.03938 A30 A31 A32 A33 A34 1 -0.00679 0.01296 0.01439 0.04102 0.01336 A35 A36 A37 A38 A39 1 -0.00415 -0.01595 0.00996 -0.00335 -0.01200 A40 A41 A42 A43 A44 1 0.01056 0.00703 -0.00809 0.00278 -0.00907 A45 A46 A47 A48 A49 1 -0.00527 0.00525 0.00778 -0.00439 0.00416 A50 A51 D1 D2 D3 1 -0.00736 -0.00712 0.00069 0.00897 0.01290 D4 D5 D6 D7 D8 1 -0.12439 -0.03455 0.00360 -0.13369 -0.04384 D9 D10 D11 D12 D13 1 -0.01411 -0.00389 0.02355 0.14582 0.05293 D14 D15 D16 D17 D18 1 0.06681 0.01201 0.13427 0.04138 0.05527 D19 D20 D21 D22 D23 1 -0.02208 0.11679 0.03077 -0.14297 -0.00409 D24 D25 D26 D27 D28 1 -0.09012 -0.06215 0.07672 -0.00930 -0.06874 D29 D30 D31 D32 D33 1 0.07014 -0.01589 0.01836 -0.01326 0.02764 D34 D35 D36 D37 D38 1 -0.00399 0.01406 -0.01757 0.01687 0.01216 D39 D40 D41 D42 D43 1 0.02871 0.00295 -0.00176 0.01479 0.01539 D44 D45 D46 D47 D48 1 0.01069 0.02724 0.03422 0.06814 -0.03678 D49 D50 D51 D52 D53 1 -0.00285 0.10780 0.14172 -0.02699 -0.00950 D54 D55 D56 D57 D58 1 -0.01669 0.03010 0.04759 0.04040 -0.11086 D59 D60 D61 D62 D63 1 -0.09337 -0.10056 -0.07722 -0.10421 0.07668 D64 D65 D66 D67 D68 1 0.04969 -0.09975 -0.12673 0.04703 0.03117 D69 D70 D71 D72 D73 1 0.03814 -0.08299 -0.09885 -0.09188 0.08641 D74 D75 D76 D77 D78 1 0.07055 0.07752 0.00206 0.02774 -0.03008 D79 D80 D81 D82 D83 1 -0.00441 0.01356 0.03146 0.02069 -0.00637 D84 D85 D86 D87 D88 1 0.01153 0.00076 0.00398 0.02187 0.01111 RFO step: Lambda0=5.826941794D-09 Lambda=-1.22480748D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.026 Iteration 1 RMS(Cart)= 0.02126269 RMS(Int)= 0.00051618 Iteration 2 RMS(Cart)= 0.00063097 RMS(Int)= 0.00012781 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00012781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71027 -0.00005 0.00000 -0.00445 -0.00446 2.70582 R2 2.78956 0.00002 0.00000 0.00812 0.00810 2.79766 R3 2.31049 0.00006 0.00000 -0.00002 -0.00002 2.31047 R4 2.71129 -0.00007 0.00000 0.00648 0.00650 2.71778 R5 2.78880 -0.00002 0.00000 -0.00565 -0.00563 2.78317 R6 2.31038 0.00008 0.00000 0.00000 0.00000 2.31039 R7 2.66188 -0.00080 0.00000 -0.04014 -0.04021 2.62167 R8 2.03754 0.00004 0.00000 0.00012 0.00012 2.03766 R9 4.33220 0.00000 0.00000 0.08446 0.08430 4.41650 R10 5.04557 0.00003 0.00000 0.07125 0.07133 5.11690 R11 2.03766 0.00004 0.00000 0.00232 0.00232 2.03998 R12 4.32414 0.00010 0.00000 -0.05900 -0.05896 4.26517 R13 2.05397 0.00002 0.00000 0.00055 0.00055 2.05452 R14 2.64139 0.00009 0.00000 0.00638 0.00644 2.64782 R15 2.87109 -0.00002 0.00000 0.00195 0.00191 2.87300 R16 2.05398 -0.00003 0.00000 -0.00212 -0.00215 2.05183 R17 2.64172 -0.00008 0.00000 -0.00723 -0.00710 2.63463 R18 2.87103 -0.00003 0.00000 -0.00214 -0.00220 2.86882 R19 2.65442 -0.00010 0.00000 0.00345 0.00365 2.65808 R20 2.05304 0.00001 0.00000 0.00011 0.00011 2.05316 R21 2.05301 0.00001 0.00000 0.00038 0.00038 2.05339 R22 2.95334 -0.00002 0.00000 0.00163 0.00150 2.95484 R23 2.06646 -0.00002 0.00000 0.00001 0.00001 2.06647 R24 2.07645 0.00000 0.00000 -0.00057 -0.00057 2.07588 R25 2.06651 0.00000 0.00000 0.00085 0.00085 2.06736 R26 2.07650 0.00001 0.00000 0.00053 0.00053 2.07703 A1 1.87775 -0.00002 0.00000 -0.00263 -0.00324 1.87451 A2 2.11841 0.00001 0.00000 0.00257 0.00283 2.12124 A3 2.28666 0.00001 0.00000 -0.00032 -0.00007 2.28659 A4 1.88974 -0.00014 0.00000 -0.00011 -0.00093 1.88881 A5 1.87720 -0.00002 0.00000 -0.00438 -0.00491 1.87229 A6 2.11807 0.00003 0.00000 -0.00184 -0.00160 2.11647 A7 2.28756 -0.00001 0.00000 0.00591 0.00614 2.29369 A8 1.88689 0.00011 0.00000 0.01174 0.01147 1.89835 A9 2.08546 -0.00008 0.00000 -0.00333 -0.00338 2.08207 A10 1.72305 -0.00008 0.00000 -0.00832 -0.00823 1.71482 A11 1.56199 -0.00009 0.00000 -0.01375 -0.01355 1.54843 A12 2.19459 -0.00002 0.00000 0.00514 0.00505 2.19964 A13 1.86471 0.00006 0.00000 -0.01089 -0.01094 1.85378 A14 2.27966 0.00005 0.00000 -0.01735 -0.01739 2.26227 A15 1.58598 -0.00002 0.00000 -0.00830 -0.00825 1.57773 A16 1.33299 -0.00002 0.00000 0.00167 0.00164 1.33463 A17 1.88606 0.00007 0.00000 0.00366 0.00350 1.88956 A18 2.08434 -0.00006 0.00000 -0.00862 -0.00854 2.07579 A19 1.72906 -0.00008 0.00000 -0.00372 -0.00372 1.72534 A20 2.19409 -0.00002 0.00000 -0.00332 -0.00338 2.19070 A21 1.86766 0.00009 0.00000 0.02074 0.02064 1.88830 A22 1.58251 -0.00001 0.00000 -0.00199 -0.00197 1.58054 A23 1.70933 0.00007 0.00000 0.00092 0.00089 1.71022 A24 1.65765 -0.00004 0.00000 0.01342 0.01334 1.67099 A25 1.73035 0.00000 0.00000 0.00308 0.00328 1.73362 A26 2.09074 -0.00003 0.00000 0.00058 0.00061 2.09135 A27 2.02659 0.00001 0.00000 -0.00132 -0.00145 2.02514 A28 2.08196 0.00000 0.00000 -0.00687 -0.00697 2.07499 A29 1.65281 0.00002 0.00000 -0.01529 -0.01539 1.63742 A30 1.73157 -0.00001 0.00000 -0.00939 -0.00936 1.72221 A31 2.09108 -0.00002 0.00000 0.00758 0.00759 2.09867 A32 2.02655 0.00000 0.00000 0.00392 0.00364 2.03019 A33 2.08293 0.00000 0.00000 0.00038 0.00022 2.08316 A34 2.06977 -0.00004 0.00000 0.00090 0.00084 2.07060 A35 2.09805 0.00004 0.00000 -0.00092 -0.00094 2.09710 A36 2.09052 0.00000 0.00000 -0.00303 -0.00304 2.08749 A37 2.06957 0.00002 0.00000 0.00150 0.00153 2.07110 A38 2.09793 -0.00001 0.00000 -0.00037 -0.00042 2.09751 A39 2.09075 -0.00002 0.00000 -0.00385 -0.00391 2.08684 A40 1.96903 -0.00004 0.00000 -0.00035 -0.00025 1.96877 A41 1.93578 0.00001 0.00000 -0.00144 -0.00146 1.93432 A42 1.86055 0.00002 0.00000 0.00094 0.00091 1.86146 A43 1.94603 -0.00001 0.00000 0.00040 0.00034 1.94637 A44 1.90341 0.00005 0.00000 0.00000 0.00000 1.90342 A45 1.84228 -0.00002 0.00000 0.00056 0.00058 1.84286 A46 1.96977 0.00000 0.00000 0.00300 0.00308 1.97285 A47 1.93671 -0.00003 0.00000 -0.00248 -0.00252 1.93419 A48 1.85959 0.00002 0.00000 -0.00023 -0.00024 1.85935 A49 1.94589 -0.00002 0.00000 0.00278 0.00273 1.94862 A50 1.90328 0.00002 0.00000 -0.00436 -0.00435 1.89893 A51 1.84168 0.00001 0.00000 0.00090 0.00091 1.84260 D1 0.10941 0.00003 0.00000 -0.06399 -0.06391 0.04550 D2 -3.05821 0.00001 0.00000 -0.07764 -0.07754 -3.13575 D3 -0.06553 -0.00004 0.00000 0.03866 0.03878 -0.02675 D4 -2.73114 -0.00003 0.00000 0.05450 0.05462 -2.67652 D5 1.87743 0.00004 0.00000 0.06090 0.06089 1.93832 D6 3.10551 -0.00001 0.00000 0.05406 0.05413 -3.12354 D7 0.43990 0.00000 0.00000 0.06990 0.06997 0.50987 D8 -1.23471 0.00007 0.00000 0.07630 0.07625 -1.15847 D9 -0.11112 -0.00002 0.00000 0.06432 0.06428 -0.04684 D10 3.05647 -0.00001 0.00000 0.07526 0.07514 3.13160 D11 0.07021 0.00001 0.00000 -0.03976 -0.03988 0.03034 D12 2.74048 0.00002 0.00000 -0.01260 -0.01272 2.72776 D13 -1.86730 -0.00006 0.00000 -0.02787 -0.02781 -1.89511 D14 -2.25114 -0.00004 0.00000 -0.01821 -0.01822 -2.26936 D15 -3.10083 0.00000 0.00000 -0.05233 -0.05244 3.12992 D16 -0.43056 0.00001 0.00000 -0.02518 -0.02528 -0.45583 D17 1.24485 -0.00007 0.00000 -0.04045 -0.04037 1.20448 D18 0.86101 -0.00005 0.00000 -0.03079 -0.03078 0.83023 D19 -0.00288 0.00002 0.00000 0.00049 0.00060 -0.00228 D20 2.62486 0.00000 0.00000 -0.01826 -0.01814 2.60672 D21 -1.85032 0.00005 0.00000 -0.00564 -0.00560 -1.85591 D22 -2.63587 0.00002 0.00000 -0.02611 -0.02618 -2.66205 D23 -0.00813 0.00000 0.00000 -0.04486 -0.04491 -0.05304 D24 1.79988 0.00005 0.00000 -0.03224 -0.03237 1.76750 D25 1.83686 0.00001 0.00000 -0.00874 -0.00877 1.82809 D26 -1.81859 -0.00001 0.00000 -0.02749 -0.02750 -1.84609 D27 -0.01058 0.00004 0.00000 -0.01488 -0.01496 -0.02554 D28 1.83950 0.00003 0.00000 -0.01781 -0.01766 1.82185 D29 -1.81594 0.00001 0.00000 -0.03655 -0.03639 -1.85233 D30 -0.00793 0.00006 0.00000 -0.02394 -0.02385 -0.03178 D31 2.97979 0.00008 0.00000 0.01926 0.01913 2.99892 D32 0.87212 0.00008 0.00000 0.02431 0.02408 0.89620 D33 1.02457 -0.00002 0.00000 0.01291 0.01297 1.03754 D34 -1.08310 -0.00003 0.00000 0.01796 0.01791 -1.06518 D35 -1.20855 -0.00001 0.00000 0.01345 0.01341 -1.19514 D36 2.96697 -0.00001 0.00000 0.01850 0.01836 2.98533 D37 1.20770 -0.00007 0.00000 0.00553 0.00568 1.21339 D38 -2.96289 -0.00009 0.00000 0.00919 0.00942 -2.95347 D39 -0.85532 -0.00010 0.00000 0.00591 0.00615 -0.84916 D40 -3.11794 0.00000 0.00000 0.01420 0.01421 -3.10373 D41 -1.00535 -0.00002 0.00000 0.01786 0.01795 -0.98740 D42 1.10222 -0.00003 0.00000 0.01458 0.01468 1.11690 D43 -0.88598 0.00000 0.00000 0.01509 0.01512 -0.87086 D44 1.22661 -0.00002 0.00000 0.01874 0.01886 1.24547 D45 -2.94900 -0.00003 0.00000 0.01547 0.01560 -2.93341 D46 1.18203 -0.00009 0.00000 0.00041 0.00048 1.18251 D47 -1.72145 -0.00007 0.00000 0.01522 0.01527 -1.70618 D48 2.96396 -0.00004 0.00000 0.00972 0.00976 2.97373 D49 0.06048 -0.00001 0.00000 0.02452 0.02455 0.08503 D50 -0.62258 -0.00007 0.00000 -0.00967 -0.00967 -0.63224 D51 2.75713 -0.00004 0.00000 0.00513 0.00512 2.76225 D52 -1.17058 0.00010 0.00000 -0.01117 -0.01109 -1.18167 D53 1.02681 0.00006 0.00000 -0.01205 -0.01199 1.01482 D54 3.02388 0.00005 0.00000 -0.01157 -0.01154 3.01235 D55 -2.97824 0.00001 0.00000 -0.01352 -0.01348 -2.99172 D56 -0.78085 -0.00003 0.00000 -0.01440 -0.01438 -0.79523 D57 1.21622 -0.00003 0.00000 -0.01393 -0.01393 1.20230 D58 0.59239 0.00005 0.00000 0.00463 0.00465 0.59704 D59 2.78978 0.00001 0.00000 0.00375 0.00374 2.79353 D60 -1.49633 0.00001 0.00000 0.00422 0.00420 -1.49213 D61 -1.18245 0.00006 0.00000 0.01187 0.01184 -1.17061 D62 1.72064 0.00004 0.00000 -0.00148 -0.00151 1.71913 D63 -2.96242 0.00003 0.00000 0.02284 0.02289 -2.93953 D64 -0.05933 0.00001 0.00000 0.00949 0.00954 -0.04979 D65 0.62092 0.00006 0.00000 -0.00814 -0.00815 0.61276 D66 -2.75919 0.00005 0.00000 -0.02150 -0.02150 -2.78069 D67 1.17399 -0.00005 0.00000 -0.02025 -0.02032 1.15367 D68 -1.02453 -0.00001 0.00000 -0.02432 -0.02436 -1.04889 D69 -3.02083 -0.00001 0.00000 -0.02402 -0.02405 -3.04488 D70 2.98318 -0.00003 0.00000 -0.02748 -0.02755 2.95564 D71 0.78466 0.00002 0.00000 -0.03156 -0.03158 0.75307 D72 -1.21164 0.00001 0.00000 -0.03125 -0.03127 -1.24292 D73 -0.58428 -0.00007 0.00000 0.00334 0.00333 -0.58095 D74 -2.78280 -0.00002 0.00000 -0.00073 -0.00071 -2.78351 D75 1.50408 -0.00003 0.00000 -0.00043 -0.00040 1.50369 D76 -0.00085 0.00000 0.00000 0.01162 0.01164 0.01079 D77 -2.90494 0.00002 0.00000 0.02444 0.02442 -2.88052 D78 2.90368 -0.00002 0.00000 -0.00283 -0.00278 2.90091 D79 -0.00041 -0.00001 0.00000 0.00999 0.01001 0.00960 D80 -0.00530 0.00000 0.00000 -0.00372 -0.00370 -0.00900 D81 2.18830 -0.00005 0.00000 -0.00245 -0.00245 2.18585 D82 -2.06827 -0.00004 0.00000 -0.00239 -0.00241 -2.07068 D83 -2.19716 0.00003 0.00000 -0.00184 -0.00182 -2.19898 D84 -0.00357 -0.00002 0.00000 -0.00057 -0.00056 -0.00414 D85 2.02305 -0.00001 0.00000 -0.00051 -0.00052 2.02252 D86 2.05851 0.00003 0.00000 -0.00276 -0.00273 2.05579 D87 -2.03108 -0.00002 0.00000 -0.00149 -0.00147 -2.03256 D88 -0.00447 -0.00001 0.00000 -0.00143 -0.00143 -0.00590 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.143804 0.001800 NO RMS Displacement 0.021267 0.001200 NO Predicted change in Energy=-8.650619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395352 -1.122111 -0.214299 2 8 0 -2.009034 0.056458 0.319164 3 6 0 -1.345340 1.202354 -0.241928 4 6 0 -0.253391 0.701587 -1.093978 5 6 0 -0.279041 -0.685464 -1.083173 6 1 0 0.120297 1.322843 -1.892158 7 1 0 0.031191 -1.324809 -1.895784 8 8 0 -1.778493 -2.240214 0.098607 9 8 0 -1.689588 2.339437 0.046688 10 6 0 1.446738 -1.412349 0.176794 11 6 0 1.544415 1.331581 0.259938 12 1 0 1.430346 2.407264 0.166016 13 1 0 1.294824 -2.480104 0.039539 14 6 0 2.442323 -0.750477 -0.553963 15 6 0 2.485576 0.654903 -0.514705 16 6 0 1.024708 -0.845975 1.523085 17 6 0 1.074327 0.716287 1.565736 18 1 0 0.114707 1.142299 1.873101 19 1 0 1.795085 1.026916 2.335202 20 1 0 0.040335 -1.224081 1.812659 21 1 0 1.725821 -1.247560 2.267320 22 1 0 3.008075 -1.283884 -1.312810 23 1 0 3.077434 1.193856 -1.249517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431856 0.000000 3 C 2.325167 1.438190 0.000000 4 C 2.324604 2.344236 1.472790 0.000000 5 C 1.480457 2.347311 2.325627 1.387330 0.000000 6 H 3.330196 3.320802 2.210401 1.078283 2.201641 7 H 2.214385 3.313066 3.319131 2.197763 1.079510 8 O 1.222646 2.318728 3.486382 3.521703 2.462155 9 O 3.483820 2.321267 1.222605 2.458929 3.523670 10 C 2.883516 3.757661 3.848077 2.995668 2.257032 11 C 3.858463 3.775771 2.935856 2.337111 3.032723 12 H 4.537147 4.168822 3.053303 2.707746 3.747992 13 H 3.024174 4.174663 4.539844 3.715507 2.637853 14 C 3.870559 4.607393 4.272857 3.109177 2.773105 15 C 4.278974 4.610313 3.879436 2.799942 3.124555 16 C 2.991896 3.386356 3.595560 3.298107 2.918580 17 C 3.556339 3.390639 3.059199 2.972731 3.288348 18 H 3.430024 2.846761 2.570737 3.022132 3.497901 19 H 4.614885 4.413334 4.066282 4.007664 4.349659 20 H 2.485991 2.840814 3.468286 3.499002 2.962761 21 H 3.989473 4.409639 4.661591 4.360594 3.944773 22 H 4.541262 5.443458 5.126440 3.824545 3.349026 23 H 5.142100 5.443031 4.536104 3.370596 3.850382 6 7 8 9 10 6 H 0.000000 7 H 2.649154 0.000000 8 O 4.501547 2.844383 0.000000 9 O 2.840471 4.490097 4.580808 0.000000 10 C 3.677130 2.511377 3.330703 4.891765 0.000000 11 C 2.580641 3.740775 4.881134 3.394116 2.746927 12 H 2.669884 4.487430 5.648031 3.122952 3.819664 13 H 4.424180 2.583979 3.083231 5.668751 1.087206 14 C 3.388396 2.818492 4.523323 5.194327 1.401167 15 C 2.817457 3.442476 5.190389 4.537048 2.414723 16 C 4.145554 3.592356 3.439619 4.437792 1.520325 17 C 3.638010 4.151665 4.362562 3.547019 2.568840 18 H 3.769589 4.505340 4.263148 2.832738 3.343350 19 H 4.556651 5.152007 5.333569 4.370692 3.275681 20 H 4.496542 3.709821 2.697895 4.337044 2.165518 21 H 5.146449 4.495461 4.238974 5.427962 2.115500 22 H 3.933183 3.033706 5.081131 6.086438 2.161758 23 H 3.028907 4.005113 6.098385 5.071193 3.389077 11 12 13 14 15 11 C 0.000000 12 H 1.085784 0.000000 13 H 3.826201 4.890882 0.000000 14 C 2.409075 3.393199 2.158844 0.000000 15 C 1.394184 2.155843 3.399021 1.406593 0.000000 16 C 2.570484 3.548204 2.223566 2.516521 2.922218 17 C 1.518117 2.223819 3.548917 2.918207 2.514682 18 H 2.163836 2.499036 4.228052 3.858890 3.400028 19 H 2.112434 2.596876 4.221318 3.453306 2.955866 20 H 3.347329 4.222586 2.509042 3.405106 3.863471 21 H 3.273295 4.226171 2.582234 2.952982 3.454889 22 H 3.384745 4.277935 2.488979 1.086484 2.160757 23 H 2.155822 2.487768 4.282213 2.160462 1.086607 16 17 18 19 20 16 C 0.000000 17 C 1.563632 0.000000 18 H 2.214463 1.093997 0.000000 19 H 2.181912 1.099118 1.746574 0.000000 20 H 1.093530 2.212496 2.368320 2.901584 0.000000 21 H 1.098506 2.184802 2.909041 2.276543 1.745890 22 H 3.488239 4.003260 4.940442 4.485436 4.310407 23 H 4.007733 3.488002 4.304782 3.810840 4.944423 21 22 23 21 H 0.000000 22 H 3.803002 0.000000 23 H 4.489489 2.479519 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.465992 1.165313 -0.208914 2 8 0 2.094062 0.013831 0.365394 3 6 0 1.496469 -1.159651 -0.212717 4 6 0 0.428757 -0.705119 -1.119635 5 6 0 0.406648 0.682031 -1.123234 6 1 0 0.113815 -1.346572 -1.927127 7 1 0 0.112815 1.302420 -1.956374 8 8 0 1.795941 2.298942 0.108703 9 8 0 1.865481 -2.281336 0.104167 10 6 0 -1.399396 1.361020 0.047821 11 6 0 -1.407360 -1.383717 0.157184 12 1 0 -1.252512 -2.455677 0.080687 13 1 0 -1.277721 2.432010 -0.094283 14 6 0 -2.336947 0.658158 -0.720458 15 6 0 -2.334108 -0.747434 -0.667456 16 6 0 -1.021161 0.822562 1.418364 17 6 0 -1.019495 -0.739998 1.476224 18 1 0 -0.061201 -1.129644 1.832144 19 1 0 -1.764137 -1.067891 2.215179 20 1 0 -0.064704 1.237200 1.748624 21 1 0 -1.769267 1.206861 2.125024 22 1 0 -2.884762 1.164374 -1.510453 23 1 0 -2.872595 -1.313559 -1.422605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1711164 0.8613080 0.6558262 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1807988192 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490332810 A.U. after 14 cycles Convg = 0.6871D-08 -V/T = 2.0056 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000998142 0.000830985 0.000150434 2 8 0.001324051 -0.000462843 0.001821433 3 6 0.000015406 -0.000277450 0.001541815 4 6 -0.000742203 0.015134514 -0.001708944 5 6 -0.001320705 -0.015439326 -0.002406236 6 1 0.000748761 0.000157024 0.000562987 7 1 0.000255008 0.000033417 0.000747141 8 8 -0.000676306 0.000245013 -0.001265324 9 8 -0.000763515 -0.000115453 -0.001008442 10 6 0.003971007 0.001476959 0.000417287 11 6 0.000682117 -0.000897678 0.001163062 12 1 0.000232727 0.000649082 -0.000107460 13 1 -0.000129521 0.000287314 -0.000203846 14 6 -0.002072643 -0.001679197 0.001040677 15 6 -0.000700629 -0.000217368 -0.001413654 16 6 -0.000075326 0.000093350 -0.000149595 17 6 -0.000322602 0.000175901 0.000053142 18 1 -0.000070283 -0.000261378 -0.000059742 19 1 -0.000272292 0.000375258 -0.000013829 20 1 0.000348473 -0.000071799 0.000321447 21 1 0.000009348 0.000057596 -0.000013933 22 1 0.000197827 -0.000118648 0.000188627 23 1 0.000359441 0.000024729 0.000342952 ------------------------------------------------------------------- Cartesian Forces: Max 0.015439326 RMS 0.002761764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011613465 RMS 0.001097570 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 11 12 13 15 16 17 18 19 20 Eigenvalues --- -0.03856 -0.00903 0.00208 0.00221 0.00768 Eigenvalues --- 0.01137 0.01199 0.01378 0.01562 0.01984 Eigenvalues --- 0.02093 0.02305 0.02445 0.02905 0.03007 Eigenvalues --- 0.03183 0.03349 0.03710 0.03997 0.04063 Eigenvalues --- 0.04230 0.04335 0.04380 0.05403 0.06093 Eigenvalues --- 0.06368 0.07165 0.07197 0.08102 0.08400 Eigenvalues --- 0.09296 0.10423 0.10721 0.11226 0.11238 Eigenvalues --- 0.13495 0.15334 0.16817 0.17805 0.21494 Eigenvalues --- 0.22234 0.22419 0.23296 0.23781 0.24281 Eigenvalues --- 0.25963 0.28274 0.28691 0.28954 0.29259 Eigenvalues --- 0.29339 0.29421 0.29516 0.29841 0.30130 Eigenvalues --- 0.30430 0.33234 0.34802 0.34893 0.37526 Eigenvalues --- 0.53559 0.83963 0.849401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00465 -0.00852 0.00213 -0.00287 -0.00774 R6 R7 R8 R9 R10 1 0.00311 -0.09061 -0.00112 0.46419 0.22352 R11 R12 R13 R14 R15 1 0.00025 0.59305 0.00269 -0.05181 -0.00227 R16 R17 R18 R19 R20 1 -0.01536 -0.06349 -0.00717 0.05076 -0.00052 R21 R22 R23 R24 R25 1 0.00057 0.01055 -0.00093 0.00214 -0.00221 R26 A1 A2 A3 A4 1 0.00229 -0.00807 0.00205 0.00639 -0.01540 A5 A6 A7 A8 A9 1 -0.00395 0.00244 0.00106 0.01143 0.00300 A10 A11 A12 A13 A14 1 -0.03210 -0.02695 0.04054 -0.01711 -0.03274 A15 A16 A17 A18 A19 1 -0.06416 -0.05212 0.01601 0.01457 -0.04534 A20 A21 A22 A23 A24 1 0.04178 -0.02400 -0.06637 -0.02930 -0.06076 A25 A26 A27 A28 A29 1 -0.04257 0.01588 0.00683 0.03730 -0.03971 A30 A31 A32 A33 A34 1 -0.00994 0.01168 0.01216 0.04030 0.01304 A35 A36 A37 A38 A39 1 -0.00433 -0.01644 0.01071 -0.00401 -0.01332 A40 A41 A42 A43 A44 1 0.01040 0.00636 -0.00775 0.00233 -0.00866 A45 A46 A47 A48 A49 1 -0.00460 0.00620 0.00661 -0.00383 0.00372 A50 A51 D1 D2 D3 1 -0.00774 -0.00667 -0.00916 -0.00051 0.02064 D4 D5 D6 D7 D8 1 -0.11984 -0.01992 0.01106 -0.12942 -0.02950 D9 D10 D11 D12 D13 1 -0.00529 0.00581 0.01922 0.14061 0.04807 D14 D15 D16 D17 D18 1 0.06356 0.00659 0.12798 0.03543 0.05093 D19 D20 D21 D22 D23 1 -0.02430 0.11743 0.03094 -0.14315 -0.00142 D24 D25 D26 D27 D28 1 -0.08791 -0.06332 0.07841 -0.00808 -0.07020 D29 D30 D31 D32 D33 1 0.07153 -0.01496 0.02362 -0.00745 0.02805 D34 D35 D36 D37 D38 1 -0.00302 0.01278 -0.01829 0.01262 0.00935 D39 D40 D41 D42 D43 1 0.02368 0.00374 0.00047 0.01480 0.01453 D44 D45 D46 D47 D48 1 0.01126 0.02559 0.03111 0.06771 -0.03673 D49 D50 D51 D52 D53 1 -0.00013 0.10788 0.14448 -0.02591 -0.00971 D54 D55 D56 D57 D58 1 -0.01624 0.02891 0.04511 0.03857 -0.11230 D59 D60 D61 D62 D63 1 -0.09610 -0.10264 -0.07245 -0.10385 0.07950 D64 D65 D66 D67 D68 1 0.04810 -0.09979 -0.13118 0.04244 0.02729 D69 D70 D71 D72 D73 1 0.03399 -0.08698 -0.10213 -0.09543 0.08499 D74 D75 D76 D77 D78 1 0.06984 0.07654 0.00242 0.03228 -0.03221 D79 D80 D81 D82 D83 1 -0.00235 0.01571 0.03255 0.02183 -0.00281 D84 D85 D86 D87 D88 1 0.01402 0.00330 0.00673 0.02356 0.01285 RFO step: Lambda0=5.916485788D-06 Lambda=-9.19998949D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.044 Iteration 1 RMS(Cart)= 0.02175065 RMS(Int)= 0.00037048 Iteration 2 RMS(Cart)= 0.00037023 RMS(Int)= 0.00017693 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00017693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70582 0.00077 0.00000 -0.00973 -0.00988 2.69594 R2 2.79766 -0.00007 0.00000 0.00809 0.00810 2.80576 R3 2.31047 -0.00034 0.00000 0.00068 0.00068 2.31114 R4 2.71778 0.00122 0.00000 0.00939 0.00929 2.72707 R5 2.78317 0.00039 0.00000 -0.01131 -0.01123 2.77194 R6 2.31039 -0.00013 0.00000 0.00049 0.00049 2.31088 R7 2.62167 0.01161 0.00000 0.04041 0.04025 2.66193 R8 2.03766 -0.00006 0.00000 -0.00262 -0.00262 2.03503 R9 4.41650 0.00018 0.00000 0.06701 0.06685 4.48335 R10 5.11690 -0.00057 0.00000 0.02467 0.02457 5.14147 R11 2.03998 -0.00051 0.00000 0.00012 0.00012 2.04010 R12 4.26517 0.00171 0.00000 -0.09909 -0.09909 4.16608 R13 2.05452 -0.00024 0.00000 -0.00034 -0.00034 2.05418 R14 2.64782 -0.00194 0.00000 0.00030 0.00051 2.64833 R15 2.87300 0.00043 0.00000 0.00279 0.00287 2.87586 R16 2.05183 0.00111 0.00000 0.00023 0.00043 2.05226 R17 2.63463 0.00099 0.00000 0.00362 0.00366 2.63829 R18 2.86882 -0.00009 0.00000 -0.00375 -0.00379 2.86504 R19 2.65808 0.00148 0.00000 -0.00314 -0.00287 2.65521 R20 2.05316 0.00003 0.00000 0.00037 0.00037 2.05352 R21 2.05339 -0.00003 0.00000 0.00026 0.00026 2.05365 R22 2.95484 0.00023 0.00000 0.00141 0.00146 2.95629 R23 2.06647 -0.00020 0.00000 -0.00117 -0.00117 2.06530 R24 2.07588 -0.00003 0.00000 -0.00067 -0.00067 2.07520 R25 2.06736 -0.00005 0.00000 -0.00018 -0.00018 2.06718 R26 2.07703 -0.00008 0.00000 0.00058 0.00058 2.07762 A1 1.87451 0.00038 0.00000 0.00681 0.00682 1.88133 A2 2.12124 -0.00006 0.00000 0.00252 0.00249 2.12374 A3 2.28659 -0.00033 0.00000 -0.00969 -0.00970 2.27688 A4 1.88881 0.00208 0.00000 0.00434 0.00424 1.89305 A5 1.87229 0.00009 0.00000 0.00107 0.00121 1.87349 A6 2.11647 -0.00006 0.00000 -0.00490 -0.00497 2.11150 A7 2.29369 -0.00002 0.00000 0.00367 0.00361 2.29730 A8 1.89835 -0.00131 0.00000 0.00144 0.00119 1.89955 A9 2.08207 0.00095 0.00000 0.01718 0.01634 2.09841 A10 1.71482 0.00073 0.00000 -0.01450 -0.01438 1.70044 A11 1.54843 0.00098 0.00000 -0.01994 -0.01989 1.52855 A12 2.19964 0.00044 0.00000 0.00962 0.00878 2.20842 A13 1.85378 -0.00067 0.00000 -0.01314 -0.01333 1.84045 A14 2.26227 -0.00034 0.00000 -0.01408 -0.01449 2.24778 A15 1.57773 -0.00005 0.00000 -0.02897 -0.02870 1.54902 A16 1.33463 -0.00029 0.00000 -0.01722 -0.01674 1.31789 A17 1.88956 -0.00126 0.00000 -0.01377 -0.01360 1.87597 A18 2.07579 0.00050 0.00000 -0.00157 -0.00201 2.07379 A19 1.72534 0.00164 0.00000 0.01598 0.01610 1.74144 A20 2.19070 0.00065 0.00000 -0.00120 -0.00148 2.18922 A21 1.88830 -0.00170 0.00000 0.00198 0.00165 1.88995 A22 1.58054 0.00049 0.00000 0.01405 0.01426 1.59480 A23 1.71022 -0.00076 0.00000 -0.02549 -0.02548 1.68474 A24 1.67099 0.00017 0.00000 0.03135 0.03149 1.70248 A25 1.73362 0.00072 0.00000 0.02347 0.02353 1.75715 A26 2.09135 0.00025 0.00000 -0.00190 -0.00178 2.08957 A27 2.02514 0.00007 0.00000 -0.00149 -0.00146 2.02369 A28 2.07499 -0.00038 0.00000 -0.01002 -0.01071 2.06427 A29 1.63742 -0.00020 0.00000 -0.01504 -0.01514 1.62228 A30 1.72221 0.00101 0.00000 0.00312 0.00324 1.72545 A31 2.09867 0.00045 0.00000 0.00867 0.00854 2.10721 A32 2.03019 0.00014 0.00000 0.00562 0.00538 2.03557 A33 2.08316 -0.00061 0.00000 -0.00106 -0.00131 2.08185 A34 2.07060 0.00051 0.00000 -0.00253 -0.00244 2.06817 A35 2.09710 -0.00031 0.00000 -0.00133 -0.00158 2.09552 A36 2.08749 -0.00005 0.00000 -0.00265 -0.00287 2.08462 A37 2.07110 0.00006 0.00000 -0.00163 -0.00161 2.06949 A38 2.09751 0.00001 0.00000 -0.00029 -0.00034 2.09718 A39 2.08684 0.00011 0.00000 -0.00123 -0.00129 2.08555 A40 1.96877 0.00060 0.00000 -0.00289 -0.00272 1.96605 A41 1.93432 -0.00008 0.00000 0.00322 0.00312 1.93744 A42 1.86146 -0.00019 0.00000 -0.00010 -0.00010 1.86136 A43 1.94637 0.00001 0.00000 0.00182 0.00180 1.94817 A44 1.90342 -0.00040 0.00000 -0.00173 -0.00180 1.90161 A45 1.84286 0.00000 0.00000 -0.00037 -0.00035 1.84252 A46 1.97285 0.00015 0.00000 -0.00165 -0.00162 1.97124 A47 1.93419 0.00004 0.00000 0.00179 0.00181 1.93601 A48 1.85935 -0.00016 0.00000 -0.00049 -0.00057 1.85878 A49 1.94862 0.00019 0.00000 0.00556 0.00553 1.95415 A50 1.89893 -0.00024 0.00000 -0.00550 -0.00551 1.89342 A51 1.84260 -0.00003 0.00000 -0.00013 -0.00011 1.84249 D1 0.04550 0.00053 0.00000 0.00466 0.00458 0.05008 D2 -3.13575 0.00026 0.00000 -0.00380 -0.00398 -3.13973 D3 -0.02675 -0.00053 0.00000 -0.00743 -0.00733 -0.03408 D4 -2.67652 -0.00048 0.00000 0.02238 0.02233 -2.65419 D5 1.93832 -0.00210 0.00000 -0.00273 -0.00305 1.93528 D6 -3.12354 -0.00024 0.00000 0.00167 0.00180 -3.12174 D7 0.50987 -0.00019 0.00000 0.03148 0.03147 0.54134 D8 -1.15847 -0.00180 0.00000 0.00637 0.00609 -1.15238 D9 -0.04684 -0.00029 0.00000 -0.00029 -0.00015 -0.04699 D10 3.13160 -0.00050 0.00000 0.00340 0.00356 3.13516 D11 0.03034 -0.00013 0.00000 -0.00468 -0.00477 0.02556 D12 2.72776 0.00011 0.00000 0.05399 0.05428 2.78204 D13 -1.89511 0.00066 0.00000 0.01530 0.01534 -1.87977 D14 -2.26936 0.00017 0.00000 0.01897 0.01909 -2.25027 D15 3.12992 0.00011 0.00000 -0.00914 -0.00929 3.12063 D16 -0.45583 0.00035 0.00000 0.04952 0.04976 -0.40607 D17 1.20448 0.00090 0.00000 0.01084 0.01083 1.21531 D18 0.83023 0.00041 0.00000 0.01451 0.01457 0.84480 D19 -0.00228 0.00040 0.00000 0.00725 0.00723 0.00495 D20 2.60672 0.00023 0.00000 -0.02555 -0.02550 2.58123 D21 -1.85591 -0.00017 0.00000 -0.00581 -0.00584 -1.86176 D22 -2.66205 0.00002 0.00000 -0.05860 -0.05877 -2.72081 D23 -0.05304 -0.00014 0.00000 -0.09141 -0.09149 -0.14453 D24 1.76750 -0.00054 0.00000 -0.07166 -0.07184 1.69567 D25 1.82809 0.00043 0.00000 -0.01415 -0.01410 1.81399 D26 -1.84609 0.00026 0.00000 -0.04695 -0.04682 -1.89291 D27 -0.02554 -0.00014 0.00000 -0.02721 -0.02717 -0.05271 D28 1.82185 0.00036 0.00000 -0.02759 -0.02746 1.79439 D29 -1.85233 0.00020 0.00000 -0.06039 -0.06018 -1.91251 D30 -0.03178 -0.00021 0.00000 -0.04065 -0.04053 -0.07231 D31 2.99892 -0.00150 0.00000 0.01627 0.01614 3.01507 D32 0.89620 -0.00100 0.00000 0.02009 0.02020 0.91640 D33 1.03754 -0.00018 0.00000 0.02378 0.02359 1.06113 D34 -1.06518 0.00032 0.00000 0.02760 0.02765 -1.03753 D35 -1.19514 -0.00047 0.00000 0.02744 0.02722 -1.16792 D36 2.98533 0.00002 0.00000 0.03126 0.03128 3.01660 D37 1.21339 0.00080 0.00000 0.03128 0.03127 1.24465 D38 -2.95347 0.00095 0.00000 0.03122 0.03091 -2.92256 D39 -0.84916 0.00075 0.00000 0.03370 0.03400 -0.81516 D40 -3.10373 -0.00041 0.00000 0.02352 0.02368 -3.08006 D41 -0.98740 -0.00026 0.00000 0.02345 0.02332 -0.96408 D42 1.11690 -0.00047 0.00000 0.02594 0.02641 1.14331 D43 -0.87086 0.00004 0.00000 0.02870 0.02868 -0.84217 D44 1.24547 0.00019 0.00000 0.02864 0.02832 1.27380 D45 -2.93341 -0.00001 0.00000 0.03112 0.03142 -2.90199 D46 1.18251 0.00123 0.00000 0.01138 0.01135 1.19387 D47 -1.70618 0.00054 0.00000 0.04063 0.04058 -1.66560 D48 2.97373 0.00050 0.00000 0.00010 0.00015 2.97388 D49 0.08503 -0.00019 0.00000 0.02935 0.02938 0.11441 D50 -0.63224 0.00038 0.00000 -0.03221 -0.03208 -0.66432 D51 2.76225 -0.00031 0.00000 -0.00296 -0.00285 2.75940 D52 -1.18167 -0.00067 0.00000 -0.01528 -0.01527 -1.19694 D53 1.01482 -0.00025 0.00000 -0.01252 -0.01250 1.00232 D54 3.01235 -0.00040 0.00000 -0.01140 -0.01140 3.00095 D55 -2.99172 -0.00021 0.00000 0.00172 0.00174 -2.98999 D56 -0.79523 0.00021 0.00000 0.00447 0.00450 -0.79073 D57 1.20230 0.00006 0.00000 0.00560 0.00561 1.20790 D58 0.59704 -0.00014 0.00000 0.03282 0.03273 0.62977 D59 2.79353 0.00028 0.00000 0.03557 0.03550 2.82902 D60 -1.49213 0.00013 0.00000 0.03670 0.03660 -1.45553 D61 -1.17061 -0.00141 0.00000 0.00810 0.00802 -1.16258 D62 1.71913 -0.00059 0.00000 -0.00611 -0.00616 1.71297 D63 -2.93953 -0.00049 0.00000 0.04033 0.04038 -2.89914 D64 -0.04979 0.00032 0.00000 0.02612 0.02620 -0.02359 D65 0.61276 -0.00046 0.00000 0.00266 0.00266 0.61542 D66 -2.78069 0.00035 0.00000 -0.01156 -0.01152 -2.79221 D67 1.15367 0.00086 0.00000 -0.01588 -0.01595 1.13772 D68 -1.04889 0.00044 0.00000 -0.02347 -0.02356 -1.07245 D69 -3.04488 0.00054 0.00000 -0.02394 -0.02402 -3.06890 D70 2.95564 0.00058 0.00000 -0.03684 -0.03681 2.91883 D71 0.75307 0.00017 0.00000 -0.04443 -0.04442 0.70865 D72 -1.24292 0.00027 0.00000 -0.04490 -0.04488 -1.28780 D73 -0.58095 0.00064 0.00000 0.00017 0.00021 -0.58074 D74 -2.78351 0.00023 0.00000 -0.00742 -0.00740 -2.79092 D75 1.50369 0.00033 0.00000 -0.00789 -0.00786 1.49582 D76 0.01079 0.00007 0.00000 0.01484 0.01489 0.02568 D77 -2.88052 -0.00073 0.00000 0.02883 0.02884 -2.85168 D78 2.90091 0.00071 0.00000 -0.01405 -0.01396 2.88695 D79 0.00960 -0.00009 0.00000 -0.00006 -0.00001 0.00959 D80 -0.00900 -0.00006 0.00000 -0.01680 -0.01690 -0.02590 D81 2.18585 0.00027 0.00000 -0.01121 -0.01125 2.17460 D82 -2.07068 0.00021 0.00000 -0.01153 -0.01159 -2.08227 D83 -2.19898 -0.00044 0.00000 -0.02031 -0.02038 -2.21936 D84 -0.00414 -0.00010 0.00000 -0.01471 -0.01473 -0.01886 D85 2.02252 -0.00017 0.00000 -0.01503 -0.01506 2.00746 D86 2.05579 -0.00019 0.00000 -0.01986 -0.01990 2.03589 D87 -2.03256 0.00014 0.00000 -0.01426 -0.01424 -2.04680 D88 -0.00590 0.00007 0.00000 -0.01458 -0.01458 -0.02048 Item Value Threshold Converged? Maximum Force 0.011613 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.088225 0.001800 NO RMS Displacement 0.021747 0.001200 NO Predicted change in Energy=-8.071916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.399065 -1.120751 -0.194316 2 8 0 -2.005408 0.066846 0.312868 3 6 0 -1.340772 1.205664 -0.273564 4 6 0 -0.254710 0.692409 -1.115395 5 6 0 -0.274110 -0.715494 -1.074493 6 1 0 0.161478 1.305365 -1.896915 7 1 0 0.015297 -1.369195 -1.883445 8 8 0 -1.780372 -2.232062 0.145293 9 8 0 -1.686262 2.346186 0.000737 10 6 0 1.425818 -1.395320 0.153647 11 6 0 1.549348 1.340508 0.282469 12 1 0 1.407715 2.412440 0.180874 13 1 0 1.269144 -2.460367 0.002824 14 6 0 2.439567 -0.735080 -0.553755 15 6 0 2.490834 0.667985 -0.498858 16 6 0 1.024993 -0.849718 1.516606 17 6 0 1.077314 0.712558 1.579181 18 1 0 0.122236 1.141563 1.896046 19 1 0 1.803238 1.006397 2.350824 20 1 0 0.047151 -1.232375 1.819677 21 1 0 1.739852 -1.259906 2.242317 22 1 0 2.994944 -1.260024 -1.326322 23 1 0 3.077732 1.211126 -1.234765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426630 0.000000 3 C 2.328494 1.443104 0.000000 4 C 2.333556 2.344400 1.466847 0.000000 5 C 1.484745 2.352492 2.338825 1.408631 0.000000 6 H 3.349653 3.333536 2.214038 1.076894 2.224856 7 H 2.217047 3.311986 3.325739 2.216533 1.079576 8 O 1.223005 2.315966 3.490938 3.531219 2.461033 9 O 3.484276 2.322643 1.222864 2.455620 3.538951 10 C 2.859446 3.733175 3.821210 2.965343 2.204597 11 C 3.870176 3.776166 2.946210 2.372485 3.064880 12 H 4.527938 4.143506 3.035952 2.720750 3.766756 13 H 2.992118 4.147966 4.508640 3.675941 2.566481 14 C 3.874665 4.599122 4.258633 3.100370 2.763258 15 C 4.292276 4.608303 3.875702 2.814023 3.144882 16 C 2.979391 3.387094 3.609176 3.308055 2.901634 17 C 3.555103 3.394652 3.085929 3.005900 3.302675 18 H 3.435408 2.861527 2.617577 3.067997 3.525599 19 H 4.610557 4.420611 4.100234 4.043317 4.360399 20 H 2.481968 2.858574 3.500289 3.522863 2.957464 21 H 3.976097 4.417014 4.679630 4.366239 3.918375 22 H 4.539620 5.426882 5.097681 3.796938 3.323649 23 H 5.153823 5.435334 4.521849 3.374683 3.869418 6 7 8 9 10 6 H 0.000000 7 H 2.678586 0.000000 8 O 4.522697 2.843368 0.000000 9 O 2.845792 4.499945 4.581496 0.000000 10 C 3.618986 2.477902 3.313587 4.869013 0.000000 11 C 2.584015 3.793019 4.885602 3.399990 2.741644 12 H 2.663819 4.527804 5.633521 3.099925 3.807900 13 H 4.360811 2.514120 3.061367 5.642462 1.087024 14 C 3.340237 2.836770 4.531832 5.179201 1.401435 15 C 2.790469 3.492201 5.202730 4.529248 2.411897 16 C 4.128216 3.584647 3.414886 4.456744 1.521841 17 C 3.643270 4.177482 4.346629 3.577370 2.568414 18 H 3.796699 4.538710 4.250458 2.883397 3.342312 19 H 4.563775 5.173896 5.309824 4.415264 3.276930 20 H 4.501805 3.705785 2.672597 4.372570 2.168624 21 H 5.119094 4.473025 4.211244 5.455899 2.116482 22 H 3.864626 3.033250 5.090594 6.056362 2.161196 23 H 2.991966 4.056767 6.112387 5.050788 3.383795 11 12 13 14 15 11 C 0.000000 12 H 1.086011 0.000000 13 H 3.821436 4.878028 0.000000 14 C 2.408283 3.392827 2.157843 0.000000 15 C 1.396121 2.162939 3.395703 1.405074 0.000000 16 C 2.568100 3.545748 2.223811 2.510091 2.917912 17 C 1.516114 2.225764 3.548119 2.915614 2.513618 18 H 2.163298 2.491867 4.227716 3.859188 3.401484 19 H 2.110494 2.615737 4.220996 3.445901 2.950932 20 H 3.352512 4.221550 2.510415 3.406484 3.867630 21 H 3.261817 4.224451 2.584184 2.929687 3.434353 22 H 3.382413 4.275269 2.487135 1.086678 2.157786 23 H 2.157474 2.497228 4.275802 2.158413 1.086743 16 17 18 19 20 16 C 0.000000 17 C 1.564404 0.000000 18 H 2.219041 1.093902 0.000000 19 H 2.178703 1.099427 1.746671 0.000000 20 H 1.092911 2.214009 2.376352 2.894487 0.000000 21 H 1.098150 2.183877 2.916099 2.269783 1.744884 22 H 3.483001 4.001291 4.940012 4.480873 4.311329 23 H 4.003856 3.488343 4.306016 3.810866 4.948206 21 22 23 21 H 0.000000 22 H 3.782914 0.000000 23 H 4.470573 2.474231 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.480016 -1.150385 -0.201025 2 8 0 -2.089843 0.007783 0.366456 3 6 0 -1.483522 1.178018 -0.221313 4 6 0 -0.428016 0.714729 -1.128458 5 6 0 -0.410390 -0.693785 -1.124001 6 1 0 -0.066350 1.357890 -1.912832 7 1 0 -0.145204 -1.319063 -1.963160 8 8 0 -1.816335 -2.279498 0.127205 9 8 0 -1.843245 2.301837 0.099665 10 6 0 1.364568 -1.359794 0.001255 11 6 0 1.426322 1.374199 0.196386 12 1 0 1.253254 2.444291 0.130281 13 1 0 1.227130 -2.424420 -0.169927 14 6 0 2.325371 -0.655648 -0.737025 15 6 0 2.344422 0.746442 -0.647515 16 6 0 1.018223 -0.859449 1.396138 17 6 0 1.034751 0.701581 1.497484 18 1 0 0.086154 1.097358 1.871846 19 1 0 1.790432 0.994690 2.240299 20 1 0 0.066376 -1.275044 1.736318 21 1 0 1.778072 -1.269030 2.074965 22 1 0 2.854722 -1.146227 -1.549422 23 1 0 2.880527 1.323140 -1.396528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1692151 0.8616778 0.6563096 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.9692438198 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490128845 A.U. after 17 cycles Convg = 0.4342D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219000 0.000665746 -0.000482642 2 8 0.001320522 -0.000340752 0.001452816 3 6 0.000179286 -0.000618561 0.001301846 4 6 0.001162539 -0.000321904 0.000929159 5 6 0.000418832 0.001475386 0.000034126 6 1 -0.000707944 -0.000013004 -0.000852453 7 1 0.000080178 0.000420561 -0.000004243 8 8 -0.000983812 0.000004506 -0.001291467 9 8 -0.000952503 0.000244578 -0.000855771 10 6 0.000194803 -0.000981500 0.002230994 11 6 -0.000722287 -0.002012827 -0.000555977 12 1 0.001433175 0.000503488 0.000339093 13 1 0.000644266 -0.000071441 0.000583618 14 6 -0.000848881 0.000078382 -0.002406071 15 6 -0.001871223 0.000436087 -0.001704371 16 6 0.000135985 0.000258988 -0.000090730 17 6 0.000150007 0.000115576 0.000341225 18 1 -0.000537641 -0.000591852 -0.000487005 19 1 -0.000495440 0.000756165 0.000055089 20 1 -0.000054764 0.000011986 0.000070261 21 1 0.000095419 0.000044990 -0.000094427 22 1 0.000836817 -0.000161548 0.000716279 23 1 0.000741667 0.000096947 0.000770651 ------------------------------------------------------------------- Cartesian Forces: Max 0.002406071 RMS 0.000840489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001166323 RMS 0.000388756 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 17 18 19 20 21 Eigenvalues --- -0.03876 -0.00320 0.00209 0.00342 0.00698 Eigenvalues --- 0.01187 0.01333 0.01390 0.01574 0.01985 Eigenvalues --- 0.02098 0.02303 0.02450 0.02915 0.03024 Eigenvalues --- 0.03191 0.03391 0.03706 0.04005 0.04076 Eigenvalues --- 0.04201 0.04314 0.04386 0.05399 0.06071 Eigenvalues --- 0.06380 0.07159 0.07194 0.08082 0.08392 Eigenvalues --- 0.09293 0.10397 0.10637 0.11180 0.11237 Eigenvalues --- 0.13493 0.15327 0.17282 0.17823 0.21553 Eigenvalues --- 0.22238 0.22434 0.23345 0.24044 0.24305 Eigenvalues --- 0.26141 0.28280 0.28691 0.28954 0.29259 Eigenvalues --- 0.29339 0.29426 0.29516 0.29842 0.30146 Eigenvalues --- 0.30432 0.33227 0.34802 0.34893 0.37841 Eigenvalues --- 0.53587 0.83963 0.849391000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00639 -0.01107 0.00202 -0.00482 -0.00528 R6 R7 R8 R9 R10 1 0.00300 -0.08685 -0.00091 0.44538 0.21331 R11 R12 R13 R14 R15 1 -0.00012 0.61384 0.00265 -0.05470 -0.00291 R16 R17 R18 R19 R20 1 -0.01527 -0.06217 -0.00653 0.05014 -0.00056 R21 R22 R23 R24 R25 1 0.00052 0.00946 -0.00085 0.00232 -0.00229 R26 A1 A2 A3 A4 1 0.00217 -0.00900 0.00143 0.00810 -0.01505 A5 A6 A7 A8 A9 1 -0.00213 0.00270 -0.00100 0.00767 -0.00230 A10 A11 A12 A13 A14 1 -0.02678 -0.01979 0.03670 -0.01281 -0.02878 A15 A16 A17 A18 A19 1 -0.05985 -0.05041 0.01851 0.01937 -0.04959 A20 A21 A22 A23 A24 1 0.04412 -0.02678 -0.06848 -0.02683 -0.06809 A25 A26 A27 A28 A29 1 -0.04605 0.01766 0.00762 0.04274 -0.03572 A30 A31 A32 A33 A34 1 -0.01028 0.00711 0.00776 0.04032 0.01285 A35 A36 A37 A38 A39 1 -0.00436 -0.01588 0.01181 -0.00463 -0.01361 A40 A41 A42 A43 A44 1 0.01128 0.00640 -0.00837 0.00135 -0.00785 A45 A46 A47 A48 A49 1 -0.00479 0.00627 0.00599 -0.00315 0.00232 A50 A51 D1 D2 D3 1 -0.00632 -0.00675 -0.00560 0.00489 0.01902 D4 D5 D6 D7 D8 1 -0.12873 -0.02497 0.00760 -0.14014 -0.03638 D9 D10 D11 D12 D13 1 -0.01003 -0.00025 0.02290 0.13185 0.04574 D14 D15 D16 D17 D18 1 0.06040 0.01179 0.12074 0.03464 0.04930 D19 D20 D21 D22 D23 1 -0.02547 0.12450 0.03428 -0.13156 0.01842 D24 D25 D26 D27 D28 1 -0.07180 -0.05797 0.09201 0.00179 -0.06123 D29 D30 D31 D32 D33 1 0.08874 -0.00148 0.01695 -0.01524 0.02137 D34 D35 D36 D37 D38 1 -0.01082 0.00498 -0.02721 0.00569 0.00330 D39 D40 D41 D42 D43 1 0.01570 -0.00372 -0.00611 0.00629 0.00660 D44 D45 D46 D47 D48 1 0.00421 0.01661 0.03029 0.06205 -0.03849 D49 D50 D51 D52 D53 1 -0.00672 0.11250 0.14426 -0.02294 -0.00728 D54 D55 D56 D57 D58 1 -0.01440 0.03062 0.04628 0.03916 -0.11709 D59 D60 D61 D62 D63 1 -0.10143 -0.10855 -0.07327 -0.10233 0.07154 D64 D65 D66 D67 D68 1 0.04247 -0.09916 -0.12822 0.04563 0.03269 D69 D70 D71 D72 D73 1 0.03942 -0.07950 -0.09244 -0.08571 0.08382 D74 D75 D76 D77 D78 1 0.07088 0.07761 -0.00078 0.02672 -0.03048 D79 D80 D81 D82 D83 1 -0.00298 0.02021 0.03528 0.02449 0.00169 D84 D85 D86 D87 D88 1 0.01675 0.00597 0.01155 0.02661 0.01583 RFO step: Lambda0=9.075733879D-07 Lambda=-3.86636783D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.142 Iteration 1 RMS(Cart)= 0.02758179 RMS(Int)= 0.00039959 Iteration 2 RMS(Cart)= 0.00050267 RMS(Int)= 0.00016609 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69594 -0.00058 0.00000 0.00586 0.00578 2.70173 R2 2.80576 -0.00021 0.00000 -0.00696 -0.00698 2.79878 R3 2.31114 -0.00006 0.00000 -0.00014 -0.00014 2.31100 R4 2.72707 -0.00028 0.00000 -0.00671 -0.00673 2.72034 R5 2.77194 0.00074 0.00000 0.00467 0.00473 2.77667 R6 2.31088 0.00031 0.00000 -0.00018 -0.00018 2.31070 R7 2.66193 -0.00117 0.00000 0.02210 0.02204 2.68397 R8 2.03503 0.00034 0.00000 0.00004 0.00004 2.03507 R9 4.48335 -0.00111 0.00000 -0.07160 -0.07195 4.41140 R10 5.14147 -0.00017 0.00000 -0.05828 -0.05816 5.08331 R11 2.04010 -0.00023 0.00000 -0.00178 -0.00178 2.03832 R12 4.16608 0.00089 0.00000 0.04848 0.04855 4.21463 R13 2.05418 -0.00010 0.00000 -0.00030 -0.00030 2.05387 R14 2.64833 0.00075 0.00000 -0.00641 -0.00634 2.64199 R15 2.87586 -0.00011 0.00000 -0.00093 -0.00094 2.87492 R16 2.05226 0.00038 0.00000 -0.00139 -0.00126 2.05100 R17 2.63829 -0.00024 0.00000 0.00480 0.00502 2.64331 R18 2.86504 0.00003 0.00000 0.00274 0.00261 2.86765 R19 2.65521 0.00022 0.00000 -0.00292 -0.00261 2.65260 R20 2.05352 0.00000 0.00000 -0.00007 -0.00007 2.05346 R21 2.05365 -0.00007 0.00000 -0.00014 -0.00014 2.05350 R22 2.95629 -0.00016 0.00000 -0.00063 -0.00081 2.95549 R23 2.06530 0.00007 0.00000 -0.00019 -0.00019 2.06511 R24 2.07520 -0.00002 0.00000 0.00045 0.00045 2.07566 R25 2.06718 0.00010 0.00000 -0.00041 -0.00041 2.06677 R26 2.07762 -0.00009 0.00000 -0.00026 -0.00026 2.07735 A1 1.88133 0.00037 0.00000 0.00061 0.00051 1.88183 A2 2.12374 -0.00018 0.00000 -0.00313 -0.00309 2.12065 A3 2.27688 -0.00019 0.00000 0.00272 0.00277 2.27965 A4 1.89305 -0.00034 0.00000 0.00152 0.00139 1.89444 A5 1.87349 0.00002 0.00000 0.00400 0.00401 1.87750 A6 2.11150 -0.00012 0.00000 0.00188 0.00187 2.11337 A7 2.29730 0.00011 0.00000 -0.00573 -0.00573 2.29157 A8 1.89955 -0.00016 0.00000 -0.00800 -0.00816 1.89138 A9 2.09841 0.00020 0.00000 -0.00321 -0.00352 2.09490 A10 1.70044 -0.00009 0.00000 0.02031 0.02036 1.72081 A11 1.52855 0.00005 0.00000 0.03098 0.03105 1.55960 A12 2.20842 -0.00016 0.00000 -0.00362 -0.00384 2.20458 A13 1.84045 0.00011 0.00000 0.01535 0.01513 1.85558 A14 2.24778 0.00019 0.00000 0.02049 0.01993 2.26770 A15 1.54902 0.00027 0.00000 0.00151 0.00168 1.55070 A16 1.31789 0.00013 0.00000 -0.01452 -0.01427 1.30362 A17 1.87597 0.00006 0.00000 0.00052 0.00061 1.87657 A18 2.07379 -0.00007 0.00000 0.01026 0.01002 2.08381 A19 1.74144 0.00006 0.00000 -0.01150 -0.01144 1.73001 A20 2.18922 -0.00030 0.00000 0.00704 0.00666 2.19588 A21 1.88995 0.00015 0.00000 -0.01767 -0.01823 1.87172 A22 1.59480 0.00031 0.00000 -0.00244 -0.00200 1.59280 A23 1.68474 0.00081 0.00000 -0.00497 -0.00484 1.67991 A24 1.70248 -0.00045 0.00000 -0.01631 -0.01652 1.68596 A25 1.75715 -0.00052 0.00000 -0.00284 -0.00269 1.75446 A26 2.08957 -0.00024 0.00000 0.00191 0.00191 2.09148 A27 2.02369 -0.00013 0.00000 0.00211 0.00189 2.02557 A28 2.06427 0.00044 0.00000 0.00768 0.00756 2.07184 A29 1.62228 0.00014 0.00000 0.01751 0.01732 1.63960 A30 1.72545 -0.00032 0.00000 0.00419 0.00417 1.72962 A31 2.10721 -0.00052 0.00000 -0.00427 -0.00414 2.10307 A32 2.03557 -0.00004 0.00000 -0.00157 -0.00196 2.03361 A33 2.08185 0.00048 0.00000 -0.00381 -0.00392 2.07793 A34 2.06817 -0.00033 0.00000 0.00056 0.00041 2.06857 A35 2.09552 0.00036 0.00000 -0.00107 -0.00101 2.09451 A36 2.08462 0.00014 0.00000 0.00176 0.00183 2.08645 A37 2.06949 0.00001 0.00000 -0.00071 -0.00071 2.06878 A38 2.09718 0.00001 0.00000 0.00018 0.00020 2.09737 A39 2.08555 0.00015 0.00000 0.00110 0.00107 2.08662 A40 1.96605 -0.00006 0.00000 0.00111 0.00115 1.96720 A41 1.93744 0.00002 0.00000 0.00118 0.00117 1.93861 A42 1.86136 0.00002 0.00000 -0.00057 -0.00058 1.86078 A43 1.94817 0.00007 0.00000 -0.00014 -0.00024 1.94793 A44 1.90161 -0.00007 0.00000 -0.00012 -0.00004 1.90157 A45 1.84252 0.00002 0.00000 -0.00171 -0.00171 1.84081 A46 1.97124 0.00003 0.00000 -0.00236 -0.00245 1.96878 A47 1.93601 0.00005 0.00000 0.00020 0.00024 1.93624 A48 1.85878 -0.00015 0.00000 0.00146 0.00148 1.86026 A49 1.95415 -0.00005 0.00000 -0.00166 -0.00173 1.95242 A50 1.89342 0.00009 0.00000 0.00222 0.00235 1.89578 A51 1.84249 0.00002 0.00000 0.00060 0.00058 1.84307 D1 0.05008 0.00085 0.00000 0.02310 0.02298 0.07306 D2 -3.13973 0.00096 0.00000 0.02704 0.02689 -3.11285 D3 -0.03408 -0.00081 0.00000 -0.01277 -0.01265 -0.04673 D4 -2.65419 -0.00021 0.00000 -0.04372 -0.04368 -2.69787 D5 1.93528 -0.00059 0.00000 -0.03674 -0.03705 1.89822 D6 -3.12174 -0.00094 0.00000 -0.01694 -0.01681 -3.13855 D7 0.54134 -0.00034 0.00000 -0.04790 -0.04785 0.49349 D8 -1.15238 -0.00072 0.00000 -0.04091 -0.04122 -1.19359 D9 -0.04699 -0.00057 0.00000 -0.02440 -0.02429 -0.07128 D10 3.13516 -0.00093 0.00000 -0.02781 -0.02766 3.10750 D11 0.02556 0.00007 0.00000 0.01633 0.01623 0.04180 D12 2.78204 -0.00026 0.00000 -0.01979 -0.01971 2.76233 D13 -1.87977 0.00004 0.00000 -0.00656 -0.00636 -1.88612 D14 -2.25027 -0.00012 0.00000 -0.01673 -0.01649 -2.26676 D15 3.12063 0.00048 0.00000 0.02054 0.02037 3.14100 D16 -0.40607 0.00015 0.00000 -0.01559 -0.01558 -0.42165 D17 1.21531 0.00044 0.00000 -0.00235 -0.00223 1.21308 D18 0.84480 0.00029 0.00000 -0.01253 -0.01236 0.83245 D19 0.00495 0.00044 0.00000 -0.00220 -0.00216 0.00279 D20 2.58123 -0.00011 0.00000 0.03238 0.03252 2.61375 D21 -1.86176 0.00027 0.00000 0.01825 0.01823 -1.84352 D22 -2.72081 0.00069 0.00000 0.03680 0.03666 -2.68415 D23 -0.14453 0.00014 0.00000 0.07138 0.07134 -0.07319 D24 1.69567 0.00053 0.00000 0.05725 0.05706 1.75273 D25 1.81399 0.00032 0.00000 0.02400 0.02394 1.83793 D26 -1.89291 -0.00023 0.00000 0.05859 0.05862 -1.83429 D27 -0.05271 0.00016 0.00000 0.04446 0.04433 -0.00838 D28 1.79439 0.00047 0.00000 0.04441 0.04484 1.83923 D29 -1.91251 -0.00008 0.00000 0.07900 0.07952 -1.83300 D30 -0.07231 0.00030 0.00000 0.06486 0.06523 -0.00708 D31 3.01507 -0.00003 0.00000 -0.03792 -0.03785 2.97721 D32 0.91640 -0.00050 0.00000 -0.03834 -0.03829 0.87811 D33 1.06113 0.00015 0.00000 -0.04037 -0.04054 1.02059 D34 -1.03753 -0.00033 0.00000 -0.04079 -0.04098 -1.07851 D35 -1.16792 0.00021 0.00000 -0.03992 -0.03998 -1.20790 D36 3.01660 -0.00026 0.00000 -0.04034 -0.04042 2.97619 D37 1.24465 -0.00021 0.00000 -0.03091 -0.03097 1.21368 D38 -2.92256 -0.00038 0.00000 -0.03355 -0.03344 -2.95600 D39 -0.81516 -0.00019 0.00000 -0.03109 -0.03101 -0.84618 D40 -3.08006 -0.00007 0.00000 -0.04092 -0.04065 -3.12070 D41 -0.96408 -0.00023 0.00000 -0.04357 -0.04311 -1.00720 D42 1.14331 -0.00004 0.00000 -0.04110 -0.04069 1.10263 D43 -0.84217 -0.00021 0.00000 -0.03944 -0.03940 -0.88158 D44 1.27380 -0.00038 0.00000 -0.04209 -0.04187 1.23193 D45 -2.90199 -0.00019 0.00000 -0.03963 -0.03944 -2.94143 D46 1.19387 -0.00023 0.00000 0.00029 0.00020 1.19407 D47 -1.66560 -0.00093 0.00000 -0.00497 -0.00500 -1.67060 D48 2.97388 0.00040 0.00000 -0.01506 -0.01509 2.95878 D49 0.11441 -0.00031 0.00000 -0.02032 -0.02030 0.09411 D50 -0.66432 0.00052 0.00000 0.01112 0.01112 -0.65320 D51 2.75940 -0.00019 0.00000 0.00586 0.00592 2.76532 D52 -1.19694 0.00033 0.00000 -0.00391 -0.00362 -1.20056 D53 1.00232 0.00038 0.00000 -0.00229 -0.00211 1.00021 D54 3.00095 0.00043 0.00000 -0.00404 -0.00386 2.99709 D55 -2.98999 -0.00029 0.00000 0.00271 0.00285 -2.98714 D56 -0.79073 -0.00024 0.00000 0.00434 0.00436 -0.78637 D57 1.20790 -0.00019 0.00000 0.00259 0.00260 1.21051 D58 0.62977 -0.00037 0.00000 -0.02236 -0.02232 0.60744 D59 2.82902 -0.00031 0.00000 -0.02074 -0.02082 2.80821 D60 -1.45553 -0.00026 0.00000 -0.02248 -0.02257 -1.47810 D61 -1.16258 -0.00023 0.00000 -0.00525 -0.00506 -1.16764 D62 1.71297 0.00053 0.00000 -0.00266 -0.00253 1.71044 D63 -2.89914 -0.00067 0.00000 -0.02068 -0.02058 -2.91972 D64 -0.02359 0.00009 0.00000 -0.01810 -0.01805 -0.04164 D65 0.61542 -0.00043 0.00000 0.00918 0.00918 0.62461 D66 -2.79221 0.00033 0.00000 0.01177 0.01172 -2.78049 D67 1.13772 0.00050 0.00000 0.00181 0.00151 1.13923 D68 -1.07245 0.00049 0.00000 0.00573 0.00557 -1.06688 D69 -3.06890 0.00053 0.00000 0.00412 0.00395 -3.06495 D70 2.91883 0.00073 0.00000 0.00894 0.00875 2.92758 D71 0.70865 0.00073 0.00000 0.01287 0.01282 0.72147 D72 -1.28780 0.00077 0.00000 0.01126 0.01119 -1.27661 D73 -0.58074 0.00040 0.00000 -0.02026 -0.02029 -0.60102 D74 -2.79092 0.00040 0.00000 -0.01633 -0.01622 -2.80713 D75 1.49582 0.00043 0.00000 -0.01794 -0.01785 1.47798 D76 0.02568 -0.00011 0.00000 -0.00517 -0.00513 0.02055 D77 -2.85168 -0.00084 0.00000 -0.00760 -0.00751 -2.85919 D78 2.88695 0.00063 0.00000 -0.00042 -0.00042 2.88653 D79 0.00959 -0.00011 0.00000 -0.00284 -0.00280 0.00678 D80 -0.02590 -0.00009 0.00000 0.02712 0.02712 0.00122 D81 2.17460 -0.00004 0.00000 0.02413 0.02406 2.19865 D82 -2.08227 0.00002 0.00000 0.02528 0.02522 -2.05705 D83 -2.21936 -0.00012 0.00000 0.02477 0.02483 -2.19453 D84 -0.01886 -0.00007 0.00000 0.02178 0.02177 0.00291 D85 2.00746 -0.00001 0.00000 0.02293 0.02293 2.03039 D86 2.03589 -0.00014 0.00000 0.02702 0.02708 2.06297 D87 -2.04680 -0.00009 0.00000 0.02403 0.02402 -2.02278 D88 -0.02048 -0.00003 0.00000 0.02517 0.02518 0.00470 Item Value Threshold Converged? Maximum Force 0.001166 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.155101 0.001800 NO RMS Displacement 0.027554 0.001200 NO Predicted change in Energy=-6.828982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396370 -1.140193 -0.230296 2 8 0 -1.994427 0.032637 0.327212 3 6 0 -1.345453 1.188485 -0.234158 4 6 0 -0.251081 0.710705 -1.090353 5 6 0 -0.272061 -0.709431 -1.092782 6 1 0 0.140260 1.344071 -1.868456 7 1 0 0.045121 -1.343974 -1.905307 8 8 0 -1.790891 -2.259908 0.063217 9 8 0 -1.704672 2.319571 0.060415 10 6 0 1.429410 -1.397870 0.174197 11 6 0 1.547232 1.337758 0.259589 12 1 0 1.422845 2.410600 0.152341 13 1 0 1.260686 -2.461955 0.030926 14 6 0 2.438002 -0.750470 -0.545699 15 6 0 2.490727 0.651837 -0.512365 16 6 0 1.017019 -0.831744 1.524724 17 6 0 1.086005 0.730013 1.571345 18 1 0 0.138254 1.170135 1.894163 19 1 0 1.823424 1.026255 2.330876 20 1 0 0.031702 -1.200068 1.820896 21 1 0 1.717688 -1.242017 2.264452 22 1 0 2.992352 -1.289522 -1.309186 23 1 0 3.080192 1.183842 -1.254218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429691 0.000000 3 C 2.329238 1.439544 0.000000 4 C 2.340344 2.347023 1.469351 0.000000 5 C 1.481049 2.352358 2.343393 1.420294 0.000000 6 H 3.349084 3.331322 2.214155 1.076914 2.233506 7 H 2.219253 3.322492 3.337632 2.230156 1.078632 8 O 1.222931 2.316653 3.489737 3.539249 2.459097 9 O 3.485618 2.320605 1.222770 2.454718 3.543599 10 C 2.866190 3.713815 3.815213 2.978124 2.230288 11 C 3.878792 3.775084 2.938316 2.334410 3.054459 12 H 4.550002 4.166897 3.050643 2.689974 3.762663 13 H 2.979134 4.111755 4.493099 3.688967 2.585222 14 C 3.867010 4.584937 4.262762 3.108512 2.765036 15 C 4.289575 4.604877 3.883512 2.802686 3.134156 16 C 2.999947 3.354101 3.571591 3.290266 2.920278 17 C 3.592460 3.394593 3.063009 2.978726 3.318722 18 H 3.493710 2.880549 2.594508 3.044666 3.552881 19 H 4.649750 4.424695 4.080135 4.013471 4.373225 20 H 2.500073 2.802829 3.438748 3.493764 2.970271 21 H 3.991428 4.376921 4.640391 4.352458 3.938753 22 H 4.521857 5.412381 5.110065 3.816891 3.322609 23 H 5.146762 5.438561 4.541683 3.368693 3.853330 6 7 8 9 10 6 H 0.000000 7 H 2.689981 0.000000 8 O 4.522098 2.843407 0.000000 9 O 2.841816 4.510810 4.580292 0.000000 10 C 3.654118 2.498699 3.335531 4.863618 0.000000 11 C 2.551115 3.759628 4.911704 3.402721 2.739495 12 H 2.620329 4.497652 5.670070 3.130192 3.808539 13 H 4.398731 2.544893 3.058429 5.626474 1.086863 14 C 3.378817 2.815433 4.531304 5.191751 1.398082 15 C 2.800511 3.450295 5.209780 4.550910 2.408123 16 C 4.125111 3.601677 3.472753 4.413909 1.521344 17 C 3.619907 4.179949 4.414817 3.549293 2.568626 18 H 3.766637 4.556906 4.340410 2.842572 3.349629 19 H 4.535244 5.169681 5.385575 4.390344 3.268470 20 H 4.482827 3.729005 2.744912 4.301412 2.168946 21 H 5.124164 4.493859 4.265169 5.408811 2.115789 22 H 3.922119 3.007407 5.069967 6.079753 2.157534 23 H 3.007684 4.003177 6.109215 5.090488 3.380930 11 12 13 14 15 11 C 0.000000 12 H 1.085341 0.000000 13 H 3.817357 4.876764 0.000000 14 C 2.408870 3.392664 2.155864 0.000000 15 C 1.398779 2.162280 3.391735 1.403694 0.000000 16 C 2.566794 3.544140 2.224498 2.512458 2.919342 17 C 1.517494 2.225176 3.548530 2.915750 2.514200 18 H 2.164520 2.494568 4.233625 3.863999 3.405016 19 H 2.112710 2.612067 4.215929 3.436443 2.944402 20 H 3.342913 4.213820 2.511324 3.404876 3.862700 21 H 3.271661 4.229605 2.585680 2.942349 3.448910 22 H 3.384084 4.276718 2.483781 1.086644 2.157643 23 H 2.159923 2.496026 4.272473 2.157770 1.086667 16 17 18 19 20 16 C 0.000000 17 C 1.563976 0.000000 18 H 2.217258 1.093686 0.000000 19 H 2.179985 1.099288 1.746773 0.000000 20 H 1.092808 2.213378 2.373728 2.902906 0.000000 21 H 1.098390 2.183649 2.906923 2.271706 1.743861 22 H 3.484616 4.001268 4.945425 4.469818 4.309392 23 H 4.005220 3.488058 4.309000 3.802262 4.942938 21 22 23 21 H 0.000000 22 H 3.794459 0.000000 23 H 4.485782 2.475533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.496922 -1.143629 -0.200202 2 8 0 -2.076507 0.028157 0.378603 3 6 0 -1.464982 1.185298 -0.220853 4 6 0 -0.409834 0.710414 -1.126470 5 6 0 -0.419486 -0.709828 -1.119145 6 1 0 -0.061987 1.341692 -1.926617 7 1 0 -0.137190 -1.347192 -1.942263 8 8 0 -1.867651 -2.264421 0.119086 9 8 0 -1.818501 2.315472 0.083938 10 6 0 1.347195 -1.376801 0.067518 11 6 0 1.447037 1.360155 0.130248 12 1 0 1.308946 2.431280 0.022605 13 1 0 1.180251 -2.443072 -0.060808 14 6 0 2.314262 -0.726337 -0.704693 15 6 0 2.357271 0.676524 -0.682589 16 6 0 0.996578 -0.805075 1.433052 17 6 0 1.055193 0.757441 1.466654 18 1 0 0.120794 1.192319 1.832617 19 1 0 1.826348 1.064330 2.187468 20 1 0 0.029862 -1.179064 1.779202 21 1 0 1.735745 -1.205077 2.140223 22 1 0 2.835060 -1.266060 -1.490990 23 1 0 2.905581 1.208215 -1.455573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1694139 0.8607622 0.6554912 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7986879240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490426811 A.U. after 13 cycles Convg = 0.9309D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034200 0.000587892 -0.000532655 2 8 0.000904752 -0.000394421 0.000731742 3 6 0.000204138 -0.000697895 0.000721787 4 6 0.001409390 -0.008661087 0.000513933 5 6 0.001397211 0.010010714 0.002269620 6 1 -0.000788309 -0.000127882 -0.001167645 7 1 -0.000457747 0.000481061 -0.000527475 8 8 -0.000686576 -0.000125775 -0.000814480 9 8 -0.000745260 0.000499804 -0.000379587 10 6 -0.002782337 -0.001855947 0.002485904 11 6 -0.000752474 -0.002786209 -0.000711218 12 1 0.001079309 0.000940992 0.000201190 13 1 0.000828635 -0.000248096 0.000766996 14 6 0.000879782 0.000956110 -0.003324477 15 6 -0.001859586 0.001096504 -0.001064492 16 6 0.000418772 -0.000064813 -0.000119492 17 6 0.000396532 0.000126007 0.000242881 18 1 -0.000477119 -0.000434440 -0.000428790 19 1 -0.000348172 0.000589183 -0.000032888 20 1 -0.000350913 -0.000025266 -0.000089279 21 1 0.000115386 0.000037311 -0.000107745 22 1 0.000869272 -0.000036552 0.000641172 23 1 0.000711114 0.000132809 0.000724999 ------------------------------------------------------------------- Cartesian Forces: Max 0.010010714 RMS 0.001882895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007654639 RMS 0.000799111 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 11 12 13 15 16 17 18 19 20 21 22 Eigenvalues --- -0.03840 -0.00506 0.00182 0.00315 0.00678 Eigenvalues --- 0.01113 0.01248 0.01381 0.01559 0.01988 Eigenvalues --- 0.02093 0.02307 0.02451 0.02914 0.03015 Eigenvalues --- 0.03209 0.03378 0.03708 0.03990 0.04059 Eigenvalues --- 0.04225 0.04329 0.04380 0.05420 0.06122 Eigenvalues --- 0.06413 0.07167 0.07197 0.08104 0.08419 Eigenvalues --- 0.09328 0.10406 0.10657 0.11207 0.11238 Eigenvalues --- 0.13518 0.15329 0.17777 0.18234 0.21640 Eigenvalues --- 0.22232 0.22439 0.23398 0.24231 0.24888 Eigenvalues --- 0.27048 0.28327 0.28693 0.28956 0.29265 Eigenvalues --- 0.29338 0.29440 0.29517 0.29842 0.30197 Eigenvalues --- 0.30447 0.33228 0.34802 0.34894 0.38811 Eigenvalues --- 0.53723 0.83962 0.849411000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00742 -0.01045 0.00191 -0.00547 -0.00556 R6 R7 R8 R9 R10 1 0.00282 -0.08494 -0.00082 0.44462 0.21776 R11 R12 R13 R14 R15 1 -0.00028 0.61675 0.00250 -0.05670 -0.00259 R16 R17 R18 R19 R20 1 -0.01681 -0.06239 -0.00545 0.05058 -0.00059 R21 R22 R23 R24 R25 1 0.00040 0.00859 -0.00125 0.00237 -0.00210 R26 A1 A2 A3 A4 1 0.00224 -0.00797 0.00027 0.00818 -0.01429 A5 A6 A7 A8 A9 1 -0.00323 0.00325 -0.00041 0.00970 -0.00111 A10 A11 A12 A13 A14 1 -0.02909 -0.02224 0.03701 -0.01337 -0.03024 A15 A16 A17 A18 A19 1 -0.05663 -0.04605 0.01626 0.01645 -0.04657 A20 A21 A22 A23 A24 1 0.04387 -0.02583 -0.07072 -0.02259 -0.06943 A25 A26 A27 A28 A29 1 -0.04895 0.01560 0.00666 0.04223 -0.03865 A30 A31 A32 A33 A34 1 -0.01117 0.00817 0.00999 0.04160 0.01480 A35 A36 A37 A38 A39 1 -0.00497 -0.01615 0.01172 -0.00463 -0.01321 A40 A41 A42 A43 A44 1 0.01103 0.00589 -0.00785 0.00165 -0.00790 A45 A46 A47 A48 A49 1 -0.00481 0.00773 0.00576 -0.00366 0.00156 A50 A51 D1 D2 D3 1 -0.00598 -0.00709 -0.01386 -0.00352 0.02555 D4 D5 D6 D7 D8 1 -0.12279 -0.01650 0.01427 -0.13407 -0.02778 D9 D10 D11 D12 D13 1 -0.00337 0.00615 0.02057 0.12795 0.04434 D14 D15 D16 D17 D18 1 0.06057 0.00981 0.11719 0.03358 0.04981 D19 D20 D21 D22 D23 1 -0.02794 0.12194 0.02857 -0.13153 0.01834 D24 D25 D26 D27 D28 1 -0.07503 -0.06249 0.08739 -0.00598 -0.06761 D29 D30 D31 D32 D33 1 0.08227 -0.01110 0.01998 -0.01211 0.02425 D34 D35 D36 D37 D38 1 -0.00784 0.00773 -0.02436 0.00858 0.00631 D39 D40 D41 D42 D43 1 0.01863 0.00011 -0.00216 0.01016 0.01134 D44 D45 D46 D47 D48 1 0.00907 0.02139 0.02938 0.05738 -0.03574 D49 D50 D51 D52 D53 1 -0.00774 0.11695 0.14495 -0.01958 -0.00404 D54 D55 D56 D57 D58 1 -0.01116 0.03097 0.04650 0.03938 -0.11797 D59 D60 D61 D62 D63 1 -0.10244 -0.10956 -0.07580 -0.10374 0.06671 D64 D65 D66 D67 D68 1 0.03877 -0.10323 -0.13117 0.04994 0.03715 D69 D70 D71 D72 D73 1 0.04468 -0.07135 -0.08415 -0.07662 0.09115 D74 D75 D76 D77 D78 1 0.07835 0.08589 -0.00249 0.02398 -0.02857 D79 D80 D81 D82 D83 1 -0.00210 0.01488 0.03009 0.01867 -0.00306 D84 D85 D86 D87 D88 1 0.01215 0.00073 0.00667 0.02188 0.01046 RFO step: Lambda0=5.968721763D-06 Lambda=-5.07084213D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.014 Iteration 1 RMS(Cart)= 0.03057895 RMS(Int)= 0.00043357 Iteration 2 RMS(Cart)= 0.00053326 RMS(Int)= 0.00011783 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70173 -0.00129 0.00000 0.00607 0.00600 2.70772 R2 2.79878 -0.00019 0.00000 -0.00459 -0.00462 2.79416 R3 2.31100 0.00014 0.00000 -0.00010 -0.00010 2.31090 R4 2.72034 -0.00090 0.00000 -0.00639 -0.00641 2.71393 R5 2.77667 0.00082 0.00000 0.00478 0.00484 2.78151 R6 2.31070 0.00059 0.00000 -0.00028 -0.00028 2.31043 R7 2.68397 -0.00765 0.00000 0.01649 0.01628 2.70025 R8 2.03507 0.00048 0.00000 0.00047 0.00047 2.03555 R9 4.41140 -0.00115 0.00000 -0.04564 -0.04580 4.36559 R10 5.08331 0.00029 0.00000 -0.01004 -0.01011 5.07320 R11 2.03832 -0.00002 0.00000 -0.00108 -0.00108 2.03724 R12 4.21463 0.00014 0.00000 0.07241 0.07242 4.28706 R13 2.05387 0.00001 0.00000 -0.00050 -0.00050 2.05338 R14 2.64199 0.00256 0.00000 -0.01063 -0.01053 2.63146 R15 2.87492 -0.00062 0.00000 -0.00102 -0.00087 2.87405 R16 2.05100 0.00051 0.00000 -0.00025 -0.00006 2.05094 R17 2.64331 -0.00110 0.00000 0.00303 0.00298 2.64629 R18 2.86765 -0.00004 0.00000 0.00233 0.00235 2.87000 R19 2.65260 -0.00043 0.00000 0.00201 0.00207 2.65466 R20 2.05346 0.00001 0.00000 -0.00006 -0.00006 2.05339 R21 2.05350 -0.00005 0.00000 -0.00025 -0.00025 2.05325 R22 2.95549 -0.00018 0.00000 -0.00300 -0.00279 2.95270 R23 2.06511 0.00030 0.00000 0.00007 0.00007 2.06518 R24 2.07566 -0.00001 0.00000 0.00071 0.00071 2.07636 R25 2.06677 0.00011 0.00000 0.00034 0.00034 2.06711 R26 2.07735 -0.00010 0.00000 -0.00035 -0.00035 2.07700 A1 1.88183 0.00027 0.00000 0.00085 0.00067 1.88250 A2 2.12065 -0.00009 0.00000 -0.00442 -0.00434 2.11631 A3 2.27965 -0.00017 0.00000 0.00351 0.00361 2.28326 A4 1.89444 -0.00156 0.00000 0.00363 0.00339 1.89783 A5 1.87750 0.00003 0.00000 0.00221 0.00217 1.87967 A6 2.11337 -0.00015 0.00000 0.00176 0.00177 2.11514 A7 2.29157 0.00013 0.00000 -0.00413 -0.00411 2.28745 A8 1.89138 0.00038 0.00000 -0.00419 -0.00430 1.88709 A9 2.09490 -0.00015 0.00000 -0.00098 -0.00121 2.09368 A10 1.72081 -0.00053 0.00000 -0.00588 -0.00574 1.71507 A11 1.55960 -0.00054 0.00000 -0.01322 -0.01305 1.54655 A12 2.20458 -0.00038 0.00000 -0.00813 -0.00826 2.19632 A13 1.85558 0.00044 0.00000 0.00274 0.00251 1.85809 A14 2.26770 0.00049 0.00000 0.00263 0.00218 2.26988 A15 1.55070 0.00031 0.00000 0.02978 0.02989 1.58059 A16 1.30362 0.00024 0.00000 0.03634 0.03644 1.34007 A17 1.87657 0.00083 0.00000 0.00003 -0.00004 1.87654 A18 2.08381 -0.00038 0.00000 0.00159 0.00160 2.08541 A19 1.73001 -0.00078 0.00000 0.01270 0.01289 1.74289 A20 2.19588 -0.00077 0.00000 0.00226 0.00232 2.19820 A21 1.87172 0.00111 0.00000 -0.00496 -0.00536 1.86636 A22 1.59280 0.00014 0.00000 -0.01282 -0.01267 1.58013 A23 1.67991 0.00133 0.00000 0.01692 0.01694 1.69684 A24 1.68596 -0.00051 0.00000 -0.01436 -0.01425 1.67171 A25 1.75446 -0.00093 0.00000 -0.01546 -0.01559 1.73887 A26 2.09148 -0.00037 0.00000 0.00043 0.00043 2.09191 A27 2.02557 -0.00021 0.00000 0.00171 0.00188 2.02745 A28 2.07184 0.00063 0.00000 0.00383 0.00357 2.07541 A29 1.63960 0.00038 0.00000 -0.00021 -0.00018 1.63942 A30 1.72962 -0.00087 0.00000 0.00132 0.00123 1.73085 A31 2.10307 -0.00090 0.00000 -0.00485 -0.00490 2.09817 A32 2.03361 -0.00008 0.00000 -0.00560 -0.00551 2.02810 A33 2.07793 0.00092 0.00000 0.00297 0.00275 2.08068 A34 2.06857 -0.00080 0.00000 0.00406 0.00403 2.07261 A35 2.09451 0.00072 0.00000 0.00095 0.00077 2.09529 A36 2.08645 0.00015 0.00000 0.00208 0.00190 2.08835 A37 2.06878 -0.00001 0.00000 0.00235 0.00229 2.07107 A38 2.09737 0.00000 0.00000 -0.00139 -0.00137 2.09600 A39 2.08662 0.00010 0.00000 0.00064 0.00066 2.08729 A40 1.96720 -0.00045 0.00000 0.00206 0.00196 1.96915 A41 1.93861 0.00004 0.00000 -0.00216 -0.00218 1.93643 A42 1.86078 0.00016 0.00000 -0.00117 -0.00109 1.85969 A43 1.94793 0.00009 0.00000 -0.00124 -0.00116 1.94677 A44 1.90157 0.00017 0.00000 0.00259 0.00256 1.90413 A45 1.84081 0.00002 0.00000 -0.00008 -0.00010 1.84071 A46 1.96878 0.00001 0.00000 0.00374 0.00349 1.97227 A47 1.93624 0.00004 0.00000 -0.00259 -0.00245 1.93379 A48 1.86026 -0.00016 0.00000 0.00216 0.00214 1.86240 A49 1.95242 -0.00021 0.00000 -0.00560 -0.00554 1.94687 A50 1.89578 0.00029 0.00000 0.00572 0.00579 1.90157 A51 1.84307 0.00004 0.00000 -0.00324 -0.00327 1.83980 D1 0.07306 0.00074 0.00000 -0.03398 -0.03413 0.03893 D2 -3.11285 0.00095 0.00000 -0.03511 -0.03533 3.13501 D3 -0.04673 -0.00075 0.00000 0.03092 0.03091 -0.01582 D4 -2.69787 0.00002 0.00000 0.02344 0.02335 -2.67452 D5 1.89822 0.00040 0.00000 0.03063 0.03026 1.92848 D6 -3.13855 -0.00098 0.00000 0.03247 0.03255 -3.10600 D7 0.49349 -0.00021 0.00000 0.02499 0.02500 0.51849 D8 -1.19359 0.00016 0.00000 0.03219 0.03190 -1.16169 D9 -0.07128 -0.00051 0.00000 0.02452 0.02460 -0.04667 D10 3.10750 -0.00080 0.00000 0.02877 0.02889 3.13639 D11 0.04180 0.00013 0.00000 -0.00511 -0.00519 0.03661 D12 2.76233 -0.00026 0.00000 -0.03569 -0.03575 2.72658 D13 -1.88612 -0.00024 0.00000 -0.00449 -0.00438 -1.89050 D14 -2.26676 -0.00028 0.00000 -0.00098 -0.00079 -2.26754 D15 3.14100 0.00045 0.00000 -0.00976 -0.00986 3.13114 D16 -0.42165 0.00006 0.00000 -0.04035 -0.04042 -0.46208 D17 1.21308 0.00008 0.00000 -0.00914 -0.00905 1.20403 D18 0.83245 0.00004 0.00000 -0.00563 -0.00546 0.82699 D19 0.00279 0.00037 0.00000 -0.01551 -0.01551 -0.01273 D20 2.61375 -0.00028 0.00000 -0.00772 -0.00766 2.60608 D21 -1.84352 0.00044 0.00000 -0.02777 -0.02778 -1.87130 D22 -2.68415 0.00070 0.00000 0.01523 0.01508 -2.66907 D23 -0.07319 0.00005 0.00000 0.02302 0.02293 -0.05026 D24 1.75273 0.00077 0.00000 0.00297 0.00282 1.75554 D25 1.83793 0.00010 0.00000 -0.02261 -0.02259 1.81534 D26 -1.83429 -0.00054 0.00000 -0.01483 -0.01475 -1.84904 D27 -0.00838 0.00017 0.00000 -0.03487 -0.03486 -0.04324 D28 1.83923 0.00024 0.00000 -0.03685 -0.03692 1.80231 D29 -1.83300 -0.00040 0.00000 -0.02906 -0.02907 -1.86207 D30 -0.00708 0.00032 0.00000 -0.04911 -0.04918 -0.05626 D31 2.97721 0.00082 0.00000 0.02348 0.02344 3.00065 D32 0.87811 -0.00006 0.00000 0.02024 0.02044 0.89855 D33 1.02059 0.00048 0.00000 0.02945 0.02953 1.05013 D34 -1.07851 -0.00040 0.00000 0.02621 0.02654 -1.05197 D35 -1.20790 0.00069 0.00000 0.02697 0.02678 -1.18111 D36 2.97619 -0.00019 0.00000 0.02373 0.02379 2.99997 D37 1.21368 -0.00068 0.00000 0.02630 0.02628 1.23996 D38 -2.95600 -0.00089 0.00000 0.02731 0.02718 -2.92882 D39 -0.84618 -0.00061 0.00000 0.02341 0.02341 -0.82277 D40 -3.12070 0.00024 0.00000 0.02991 0.02974 -3.09096 D41 -1.00720 0.00003 0.00000 0.03092 0.03064 -0.97656 D42 1.10263 0.00031 0.00000 0.02702 0.02687 1.12950 D43 -0.88158 -0.00023 0.00000 0.02571 0.02573 -0.85585 D44 1.23193 -0.00044 0.00000 0.02672 0.02663 1.25856 D45 -2.94143 -0.00016 0.00000 0.02283 0.02286 -2.91857 D46 1.19407 -0.00101 0.00000 -0.00264 -0.00271 1.19136 D47 -1.67060 -0.00134 0.00000 -0.03152 -0.03159 -1.70219 D48 2.95878 0.00015 0.00000 0.00864 0.00863 2.96741 D49 0.09411 -0.00017 0.00000 -0.02024 -0.02025 0.07387 D50 -0.65320 0.00021 0.00000 0.02309 0.02314 -0.63006 D51 2.76532 -0.00011 0.00000 -0.00579 -0.00573 2.75959 D52 -1.20056 0.00075 0.00000 0.03281 0.03274 -1.16782 D53 1.00021 0.00056 0.00000 0.03103 0.03098 1.03119 D54 2.99709 0.00070 0.00000 0.02920 0.02916 3.02625 D55 -2.98714 -0.00021 0.00000 0.02117 0.02114 -2.96599 D56 -0.78637 -0.00040 0.00000 0.01940 0.01938 -0.76699 D57 1.21051 -0.00026 0.00000 0.01756 0.01757 1.22807 D58 0.60744 -0.00021 0.00000 0.00763 0.00756 0.61500 D59 2.80821 -0.00041 0.00000 0.00585 0.00580 2.81401 D60 -1.47810 -0.00027 0.00000 0.00402 0.00398 -1.47412 D61 -1.16764 0.00048 0.00000 -0.01190 -0.01183 -1.17948 D62 1.71044 0.00087 0.00000 -0.00500 -0.00494 1.70550 D63 -2.91972 -0.00032 0.00000 -0.03210 -0.03211 -2.95183 D64 -0.04164 0.00008 0.00000 -0.02521 -0.02521 -0.06685 D65 0.62461 -0.00013 0.00000 -0.00991 -0.00997 0.61464 D66 -2.78049 0.00027 0.00000 -0.00301 -0.00308 -2.78357 D67 1.13923 0.00009 0.00000 0.04029 0.04023 1.17946 D68 -1.06688 0.00033 0.00000 0.04693 0.04689 -1.01999 D69 -3.06495 0.00035 0.00000 0.05086 0.05079 -3.01416 D70 2.92758 0.00030 0.00000 0.06025 0.06023 2.98781 D71 0.72147 0.00054 0.00000 0.06689 0.06689 0.78836 D72 -1.27661 0.00056 0.00000 0.07082 0.07079 -1.20581 D73 -0.60102 -0.00008 0.00000 0.03899 0.03900 -0.56202 D74 -2.80713 0.00016 0.00000 0.04563 0.04566 -2.76147 D75 1.47798 0.00018 0.00000 0.04957 0.04956 1.52754 D76 0.02055 -0.00013 0.00000 -0.02209 -0.02209 -0.00154 D77 -2.85919 -0.00051 0.00000 -0.02863 -0.02863 -2.88783 D78 2.88653 0.00029 0.00000 0.00646 0.00648 2.89301 D79 0.00678 -0.00009 0.00000 -0.00007 -0.00006 0.00672 D80 0.00122 -0.00012 0.00000 -0.03340 -0.03350 -0.03228 D81 2.19865 -0.00022 0.00000 -0.03843 -0.03850 2.16015 D82 -2.05705 -0.00011 0.00000 -0.04209 -0.04213 -2.09918 D83 -2.19453 0.00011 0.00000 -0.03114 -0.03119 -2.22572 D84 0.00291 0.00000 0.00000 -0.03617 -0.03619 -0.03329 D85 2.03039 0.00012 0.00000 -0.03982 -0.03982 1.99057 D86 2.06297 -0.00007 0.00000 -0.03190 -0.03196 2.03101 D87 -2.02278 -0.00018 0.00000 -0.03693 -0.03697 -2.05975 D88 0.00470 -0.00007 0.00000 -0.04058 -0.04059 -0.03589 Item Value Threshold Converged? Maximum Force 0.007655 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.121246 0.001800 NO RMS Displacement 0.030604 0.001200 NO Predicted change in Energy=-2.965019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408587 -1.111798 -0.212915 2 8 0 -2.010666 0.079461 0.308146 3 6 0 -1.337118 1.218710 -0.249503 4 6 0 -0.240679 0.720335 -1.095655 5 6 0 -0.285786 -0.707831 -1.086071 6 1 0 0.145411 1.333823 -1.892431 7 1 0 0.019976 -1.356091 -1.891356 8 8 0 -1.804248 -2.220214 0.119188 9 8 0 -1.674158 2.357774 0.039889 10 6 0 1.461679 -1.415699 0.175632 11 6 0 1.528058 1.328514 0.260287 12 1 0 1.418650 2.404963 0.175505 13 1 0 1.310452 -2.482146 0.032372 14 6 0 2.441759 -0.750023 -0.556082 15 6 0 2.479498 0.653642 -0.514508 16 6 0 1.044156 -0.854609 1.526162 17 6 0 1.058228 0.707368 1.564129 18 1 0 0.084917 1.110876 1.858051 19 1 0 1.759263 1.039204 2.342887 20 1 0 0.074469 -1.254728 1.832632 21 1 0 1.765074 -1.238603 2.261084 22 1 0 3.006865 -1.280704 -1.317497 23 1 0 3.068750 1.196529 -1.248411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432865 0.000000 3 C 2.331891 1.436150 0.000000 4 C 2.345197 2.348240 1.471913 0.000000 5 C 1.478604 2.353482 2.348766 1.428910 0.000000 6 H 3.349140 3.326354 2.215932 1.077165 2.237073 7 H 2.217574 3.319959 3.341704 2.238889 1.078061 8 O 1.222876 2.316640 3.490035 3.545055 2.458796 9 O 3.488892 2.318601 1.222625 2.454695 3.548704 10 C 2.912345 3.782889 3.867055 3.012779 2.268614 11 C 3.847457 3.752998 2.912246 2.310171 3.041284 12 H 4.528989 4.145571 3.030195 2.684621 3.766452 13 H 3.054700 4.203298 4.559102 3.732873 2.635732 14 C 3.882500 4.610751 4.271980 3.106214 2.778879 15 C 4.280763 4.600871 3.867310 2.782363 3.134819 16 C 3.017694 3.418770 3.622444 3.317405 2.934970 17 C 3.542940 3.374889 3.047690 2.960031 3.291310 18 H 3.385223 2.803122 2.544719 2.997151 3.480369 19 H 4.603717 4.390176 4.042312 3.990617 4.357994 20 H 2.530641 2.907216 3.527854 3.546132 2.991271 21 H 4.026024 4.450559 4.686686 4.373577 3.961211 22 H 4.554651 5.446870 5.124243 3.820984 3.350119 23 H 5.142681 5.428737 4.517741 3.347001 3.860810 6 7 8 9 10 6 H 0.000000 7 H 2.692836 0.000000 8 O 4.525368 2.848998 0.000000 9 O 2.844850 4.515816 4.580523 0.000000 10 C 3.683656 2.520813 3.364032 4.908259 0.000000 11 C 2.558503 3.756458 4.870076 3.370777 2.746321 12 H 2.654212 4.513726 5.637597 3.096140 3.820904 13 H 4.429876 2.575666 3.126900 5.686192 1.086601 14 C 3.376604 2.831131 4.543789 5.191759 1.392510 15 C 2.794509 3.461789 5.197220 4.523746 2.407160 16 C 4.157374 3.602756 3.458013 4.462919 1.520881 17 C 3.629531 4.156466 4.341930 3.537384 2.568679 18 H 3.757590 4.488674 4.205799 2.820428 3.333105 19 H 4.541943 5.166369 5.316696 4.339448 3.288176 20 H 4.536708 3.725765 2.719858 4.395656 2.167005 21 H 5.147074 4.505765 4.276836 5.449399 2.114833 22 H 3.918446 3.042450 5.108185 6.082187 2.152964 23 H 2.996586 4.027936 6.106600 5.050088 3.381465 11 12 13 14 15 11 C 0.000000 12 H 1.085311 0.000000 13 H 3.823666 4.890401 0.000000 14 C 2.412804 3.396455 2.150903 0.000000 15 C 1.400356 2.160704 3.391004 1.404787 0.000000 16 C 2.569558 3.548144 2.225129 2.509974 2.915366 17 C 1.518739 2.222613 3.547238 2.921206 2.518656 18 H 2.163994 2.506884 4.212463 3.853010 3.401781 19 H 2.115273 2.584349 4.235542 3.474357 2.971885 20 H 3.355343 4.236299 2.505024 3.400697 3.864596 21 H 3.263350 4.212508 2.592341 2.938203 3.434371 22 H 3.388848 4.282011 2.478593 1.086609 2.159769 23 H 2.160399 2.492123 4.273718 2.159051 1.086535 16 17 18 19 20 16 C 0.000000 17 C 1.562502 0.000000 18 H 2.212108 1.093866 0.000000 19 H 2.182876 1.099104 1.744602 0.000000 20 H 1.092845 2.211265 2.365763 2.891542 0.000000 21 H 1.098765 2.184532 2.916404 2.279283 1.744126 22 H 3.481405 4.006668 4.933715 4.509645 4.303827 23 H 4.000550 3.491685 4.308213 3.825824 4.946433 21 22 23 21 H 0.000000 22 H 3.788147 0.000000 23 H 4.466094 2.478968 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.463614 1.176787 -0.214969 2 8 0 2.095616 0.024004 0.354915 3 6 0 1.502447 -1.154778 -0.211787 4 6 0 0.424503 -0.722704 -1.116152 5 6 0 0.402609 0.705963 -1.130864 6 1 0 0.104814 -1.366670 -1.918269 7 1 0 0.104756 1.325826 -1.961086 8 8 0 1.791411 2.307949 0.114346 9 8 0 1.878317 -2.271749 0.113649 10 6 0 -1.432633 1.350772 0.036490 11 6 0 -1.375103 -1.391765 0.168631 12 1 0 -1.211902 -2.463066 0.108801 13 1 0 -1.324703 2.420707 -0.119364 14 6 0 -2.345620 0.627625 -0.726793 15 6 0 -2.319891 -0.775389 -0.661100 16 6 0 -1.052650 0.832137 1.414790 17 6 0 -0.995771 -0.727930 1.480881 18 1 0 -0.019446 -1.080076 1.826315 19 1 0 -1.716029 -1.079853 2.232817 20 1 0 -0.117919 1.282643 1.757768 21 1 0 -1.824020 1.193492 2.108832 22 1 0 -2.898822 1.118495 -1.522867 23 1 0 -2.848508 -1.357436 -1.410995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1681451 0.8601522 0.6545259 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.2795704074 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490200682 A.U. after 17 cycles Convg = 0.5933D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504389 0.001323897 -0.000414543 2 8 0.001589848 -0.000202838 0.002023008 3 6 -0.000022377 -0.001412470 -0.000122615 4 6 0.000400049 -0.016038118 0.000444255 5 6 0.000767874 0.016346052 0.001923713 6 1 -0.000176712 0.000275425 -0.000626004 7 1 0.000248844 0.000339493 -0.000502590 8 8 -0.001083196 -0.000456957 -0.001210263 9 8 -0.001139947 0.000830052 -0.000591264 10 6 -0.005053502 -0.001783305 0.003765602 11 6 0.000423094 -0.004021094 -0.001122356 12 1 0.000094437 0.000914715 -0.000444937 13 1 0.000187796 -0.000232451 0.000445053 14 6 0.003745273 0.002770752 -0.003802087 15 6 -0.001519251 0.000862016 -0.000163814 16 6 0.000482628 -0.000403950 -0.000210459 17 6 -0.000147689 0.000404090 0.000338880 18 1 -0.000058579 -0.000046827 -0.000024947 19 1 -0.000028319 0.000163530 -0.000165207 20 1 -0.000446388 -0.000135492 -0.000209758 21 1 0.000162292 0.000094094 -0.000063109 22 1 0.000489030 0.000259468 0.000138944 23 1 0.000580404 0.000149920 0.000594500 ------------------------------------------------------------------- Cartesian Forces: Max 0.016346052 RMS 0.003067460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013237218 RMS 0.001306785 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 11 12 13 15 16 17 18 19 20 21 22 23 Eigenvalues --- -0.03550 -0.00220 0.00206 0.00436 0.00830 Eigenvalues --- 0.01008 0.01194 0.01385 0.01560 0.01983 Eigenvalues --- 0.02083 0.02296 0.02462 0.02873 0.03002 Eigenvalues --- 0.03187 0.03323 0.03707 0.03968 0.04048 Eigenvalues --- 0.04261 0.04342 0.04384 0.05469 0.06138 Eigenvalues --- 0.06415 0.07168 0.07198 0.08108 0.08421 Eigenvalues --- 0.09377 0.10420 0.10747 0.11238 0.11262 Eigenvalues --- 0.13519 0.15335 0.17767 0.18422 0.21665 Eigenvalues --- 0.22243 0.22444 0.23420 0.24235 0.25075 Eigenvalues --- 0.27783 0.28519 0.28701 0.28964 0.29277 Eigenvalues --- 0.29339 0.29460 0.29520 0.29843 0.30238 Eigenvalues --- 0.30507 0.33230 0.34802 0.34894 0.39896 Eigenvalues --- 0.54140 0.83964 0.849421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00653 -0.01156 0.00164 -0.00418 -0.00537 R6 R7 R8 R9 R10 1 0.00246 -0.07341 -0.00111 0.43766 0.22013 R11 R12 R13 R14 R15 1 -0.00147 0.60919 0.00202 -0.06380 -0.00018 R16 R17 R18 R19 R20 1 -0.01711 -0.05984 -0.00781 0.05376 -0.00059 R21 R22 R23 R24 R25 1 0.00021 0.00781 -0.00122 0.00234 -0.00151 R26 A1 A2 A3 A4 1 0.00211 -0.00866 0.00030 0.00877 -0.01129 A5 A6 A7 A8 A9 1 -0.00292 0.00265 -0.00003 0.00706 0.00685 A10 A11 A12 A13 A14 1 -0.03248 -0.02381 0.03887 -0.01527 -0.03200 A15 A16 A17 A18 A19 1 -0.05925 -0.04827 0.01636 0.01495 -0.04585 A20 A21 A22 A23 A24 1 0.04507 -0.02441 -0.07417 -0.01864 -0.07361 A25 A26 A27 A28 A29 1 -0.05057 0.01645 0.00569 0.04137 -0.04278 A30 A31 A32 A33 A34 1 -0.01495 0.01040 0.01290 0.04120 0.01592 A35 A36 A37 A38 A39 1 -0.00476 -0.01628 0.01360 -0.00558 -0.01432 A40 A41 A42 A43 A44 1 0.01404 0.00585 -0.00889 0.00145 -0.00946 A45 A46 A47 A48 A49 1 -0.00529 0.00802 0.00522 -0.00296 0.00093 A50 A51 D1 D2 D3 1 -0.00505 -0.00776 -0.02352 -0.01495 0.02750 D4 D5 D6 D7 D8 1 -0.12320 -0.01279 0.01819 -0.13251 -0.02209 D9 D10 D11 D12 D13 1 0.01066 0.01744 0.00726 0.12232 0.03502 D14 D15 D16 D17 D18 1 0.05008 -0.00035 0.11471 0.02741 0.04247 D19 D20 D21 D22 D23 1 -0.02113 0.13055 0.03402 -0.13348 0.01819 D24 D25 D26 D27 D28 1 -0.07834 -0.06118 0.09049 -0.00603 -0.06565 D29 D30 D31 D32 D33 1 0.08603 -0.01050 0.01572 -0.01428 0.02451 D34 D35 D36 D37 D38 1 -0.00549 0.00921 -0.02079 0.00790 0.00575 D39 D40 D41 D42 D43 1 0.01869 -0.00006 -0.00220 0.01074 0.01305 D44 D45 D46 D47 D48 1 0.01090 0.02384 0.03167 0.05711 -0.03126 D49 D50 D51 D52 D53 1 -0.00583 0.12447 0.14990 -0.01525 0.00229 D54 D55 D56 D57 D58 1 -0.00596 0.03205 0.04959 0.04134 -0.12037 D59 D60 D61 D62 D63 1 -0.10283 -0.11108 -0.07821 -0.10781 0.06121 D64 D65 D66 D67 D68 1 0.03161 -0.11265 -0.14225 0.05632 0.04466 D69 D70 D71 D72 D73 1 0.05285 -0.06134 -0.07300 -0.06481 0.10475 D74 D75 D76 D77 D78 1 0.09309 0.10128 -0.00349 0.02467 -0.02718 D79 D80 D81 D82 D83 1 0.00098 0.00808 0.02217 0.01018 -0.01199 D84 D85 D86 D87 D88 1 0.00209 -0.00990 -0.00061 0.01348 0.00149 RFO step: Lambda0=9.587159366D-07 Lambda=-2.25718415D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.074 Iteration 1 RMS(Cart)= 0.03303386 RMS(Int)= 0.00043935 Iteration 2 RMS(Cart)= 0.00054601 RMS(Int)= 0.00013051 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70772 -0.00190 0.00000 0.00210 0.00212 2.70985 R2 2.79416 -0.00013 0.00000 -0.00296 -0.00294 2.79122 R3 2.31090 0.00044 0.00000 0.00056 0.00056 2.31146 R4 2.71393 -0.00166 0.00000 -0.00136 -0.00137 2.71256 R5 2.78151 0.00095 0.00000 0.00131 0.00128 2.78279 R6 2.31043 0.00095 0.00000 0.00033 0.00033 2.31076 R7 2.70025 -0.01324 0.00000 -0.00666 -0.00684 2.69341 R8 2.03555 0.00056 0.00000 0.00055 0.00055 2.03610 R9 4.36559 -0.00068 0.00000 -0.04892 -0.04912 4.31647 R10 5.07320 0.00048 0.00000 -0.07010 -0.07005 5.00315 R11 2.03724 0.00024 0.00000 -0.00034 -0.00034 2.03690 R12 4.28706 -0.00014 0.00000 0.01739 0.01736 4.30442 R13 2.05338 0.00014 0.00000 -0.00017 -0.00017 2.05321 R14 2.63146 0.00484 0.00000 0.00544 0.00543 2.63689 R15 2.87405 -0.00108 0.00000 -0.00228 -0.00227 2.87178 R16 2.05094 0.00046 0.00000 0.00054 0.00068 2.05162 R17 2.64629 -0.00192 0.00000 0.00220 0.00222 2.64851 R18 2.87000 0.00009 0.00000 0.00009 0.00019 2.87020 R19 2.65466 -0.00215 0.00000 -0.00388 -0.00386 2.65080 R20 2.05339 0.00003 0.00000 -0.00006 -0.00006 2.05334 R21 2.05325 -0.00001 0.00000 -0.00002 -0.00002 2.05324 R22 2.95270 -0.00043 0.00000 0.00099 0.00114 2.95384 R23 2.06518 0.00039 0.00000 0.00007 0.00007 2.06525 R24 2.07636 0.00003 0.00000 0.00045 0.00045 2.07681 R25 2.06711 0.00003 0.00000 -0.00032 -0.00032 2.06679 R26 2.07700 -0.00009 0.00000 -0.00033 -0.00033 2.07668 A1 1.88250 0.00050 0.00000 0.00105 0.00101 1.88351 A2 2.11631 -0.00011 0.00000 -0.00093 -0.00092 2.11539 A3 2.28326 -0.00037 0.00000 -0.00011 -0.00009 2.28317 A4 1.89783 -0.00292 0.00000 -0.00218 -0.00227 1.89556 A5 1.87967 0.00030 0.00000 -0.00138 -0.00151 1.87816 A6 2.11514 -0.00036 0.00000 0.00158 0.00163 2.11677 A7 2.28745 0.00007 0.00000 -0.00039 -0.00032 2.28713 A8 1.88709 0.00078 0.00000 0.00161 0.00153 1.88861 A9 2.09368 -0.00048 0.00000 -0.00085 -0.00089 2.09279 A10 1.71507 -0.00065 0.00000 -0.00990 -0.00964 1.70543 A11 1.54655 -0.00083 0.00000 -0.02471 -0.02457 1.52198 A12 2.19632 -0.00042 0.00000 0.00289 0.00301 2.19933 A13 1.85809 0.00080 0.00000 0.00203 0.00178 1.85987 A14 2.26988 0.00083 0.00000 0.00862 0.00811 2.27799 A15 1.58059 -0.00003 0.00000 -0.00061 -0.00065 1.57994 A16 1.34007 -0.00003 0.00000 0.00626 0.00644 1.34650 A17 1.87654 0.00129 0.00000 -0.00016 -0.00023 1.87630 A18 2.08541 -0.00043 0.00000 0.00584 0.00581 2.09122 A19 1.74289 -0.00131 0.00000 0.01008 0.01034 1.75323 A20 2.19820 -0.00106 0.00000 0.00091 0.00096 2.19915 A21 1.86636 0.00154 0.00000 -0.00377 -0.00430 1.86206 A22 1.58013 -0.00003 0.00000 -0.01630 -0.01611 1.56402 A23 1.69684 0.00116 0.00000 -0.01240 -0.01229 1.68455 A24 1.67171 -0.00050 0.00000 0.00472 0.00471 1.67642 A25 1.73887 -0.00083 0.00000 0.00021 0.00009 1.73897 A26 2.09191 -0.00043 0.00000 0.00284 0.00283 2.09474 A27 2.02745 -0.00029 0.00000 0.00282 0.00294 2.03039 A28 2.07541 0.00080 0.00000 -0.00241 -0.00254 2.07287 A29 1.63942 0.00065 0.00000 0.00441 0.00438 1.64380 A30 1.73085 -0.00116 0.00000 0.01009 0.00983 1.74068 A31 2.09817 -0.00123 0.00000 -0.00371 -0.00388 2.09429 A32 2.02810 -0.00030 0.00000 -0.00081 -0.00055 2.02755 A33 2.08068 0.00152 0.00000 0.00457 0.00450 2.08518 A34 2.07261 -0.00130 0.00000 -0.00414 -0.00419 2.06842 A35 2.09529 0.00112 0.00000 0.00041 0.00034 2.09563 A36 2.08835 0.00010 0.00000 -0.00040 -0.00046 2.08789 A37 2.07107 -0.00003 0.00000 -0.00330 -0.00337 2.06770 A38 2.09600 -0.00001 0.00000 -0.00255 -0.00266 2.09334 A39 2.08729 0.00002 0.00000 -0.00013 -0.00029 2.08699 A40 1.96915 -0.00089 0.00000 -0.00389 -0.00421 1.96494 A41 1.93643 0.00012 0.00000 0.00114 0.00129 1.93772 A42 1.85969 0.00031 0.00000 -0.00013 -0.00009 1.85960 A43 1.94677 0.00013 0.00000 0.00275 0.00281 1.94958 A44 1.90413 0.00042 0.00000 -0.00225 -0.00213 1.90200 A45 1.84071 -0.00001 0.00000 0.00260 0.00255 1.84326 A46 1.97227 -0.00026 0.00000 -0.00338 -0.00358 1.96869 A47 1.93379 0.00016 0.00000 0.00204 0.00206 1.93585 A48 1.86240 -0.00010 0.00000 0.00275 0.00285 1.86525 A49 1.94687 -0.00023 0.00000 0.00017 0.00024 1.94711 A50 1.90157 0.00050 0.00000 0.00063 0.00069 1.90226 A51 1.83980 -0.00003 0.00000 -0.00202 -0.00205 1.83775 D1 0.03893 0.00118 0.00000 0.00749 0.00738 0.04631 D2 3.13501 0.00150 0.00000 0.00760 0.00741 -3.14077 D3 -0.01582 -0.00086 0.00000 0.01036 0.01042 -0.00541 D4 -2.67452 -0.00022 0.00000 -0.00152 -0.00158 -2.67610 D5 1.92848 0.00069 0.00000 0.01029 0.00986 1.93834 D6 -3.10600 -0.00124 0.00000 0.01026 0.01041 -3.09559 D7 0.51849 -0.00060 0.00000 -0.00162 -0.00159 0.51690 D8 -1.16169 0.00031 0.00000 0.01019 0.00985 -1.15184 D9 -0.04667 -0.00105 0.00000 -0.02192 -0.02175 -0.06842 D10 3.13639 -0.00116 0.00000 -0.01772 -0.01751 3.11888 D11 0.03661 0.00063 0.00000 0.02855 0.02848 0.06510 D12 2.72658 0.00032 0.00000 0.03664 0.03665 2.76323 D13 -1.89050 -0.00020 0.00000 0.02989 0.03002 -1.86049 D14 -2.26754 -0.00013 0.00000 0.02913 0.02938 -2.23816 D15 3.13114 0.00074 0.00000 0.02385 0.02375 -3.12829 D16 -0.46208 0.00043 0.00000 0.03194 0.03192 -0.43016 D17 1.20403 -0.00009 0.00000 0.02519 0.02528 1.22931 D18 0.82699 -0.00002 0.00000 0.02443 0.02464 0.85163 D19 -0.01273 0.00016 0.00000 -0.02374 -0.02372 -0.03645 D20 2.60608 -0.00025 0.00000 -0.00916 -0.00909 2.59699 D21 -1.87130 0.00046 0.00000 -0.03344 -0.03346 -1.90476 D22 -2.66907 0.00048 0.00000 -0.03117 -0.03121 -2.70028 D23 -0.05026 0.00008 0.00000 -0.01659 -0.01657 -0.06683 D24 1.75554 0.00078 0.00000 -0.04087 -0.04094 1.71460 D25 1.81534 0.00006 0.00000 -0.03337 -0.03321 1.78213 D26 -1.84904 -0.00034 0.00000 -0.01879 -0.01858 -1.86762 D27 -0.04324 0.00036 0.00000 -0.04308 -0.04295 -0.08618 D28 1.80231 0.00017 0.00000 -0.05250 -0.05272 1.74959 D29 -1.86207 -0.00023 0.00000 -0.03792 -0.03809 -1.90016 D30 -0.05626 0.00047 0.00000 -0.06220 -0.06246 -0.11872 D31 3.00065 0.00163 0.00000 0.03986 0.03987 3.04052 D32 0.89855 0.00012 0.00000 0.03240 0.03242 0.93097 D33 1.05013 0.00081 0.00000 0.04129 0.04136 1.09149 D34 -1.05197 -0.00069 0.00000 0.03383 0.03391 -1.01806 D35 -1.18111 0.00108 0.00000 0.03793 0.03796 -1.14315 D36 2.99997 -0.00043 0.00000 0.03048 0.03051 3.03048 D37 1.23996 -0.00093 0.00000 0.03329 0.03329 1.27325 D38 -2.92882 -0.00125 0.00000 0.03478 0.03477 -2.89405 D39 -0.82277 -0.00073 0.00000 0.03353 0.03338 -0.78939 D40 -3.09096 0.00043 0.00000 0.03596 0.03579 -3.05517 D41 -0.97656 0.00011 0.00000 0.03744 0.03727 -0.93928 D42 1.12950 0.00062 0.00000 0.03620 0.03588 1.16538 D43 -0.85585 -0.00034 0.00000 0.02957 0.02962 -0.82623 D44 1.25856 -0.00066 0.00000 0.03105 0.03109 1.28965 D45 -2.91857 -0.00014 0.00000 0.02981 0.02970 -2.88887 D46 1.19136 -0.00141 0.00000 -0.00701 -0.00717 1.18419 D47 -1.70219 -0.00103 0.00000 0.01172 0.01162 -1.69056 D48 2.96741 -0.00045 0.00000 -0.01807 -0.01811 2.94930 D49 0.07387 -0.00007 0.00000 0.00066 0.00068 0.07454 D50 -0.63006 -0.00034 0.00000 -0.00947 -0.00945 -0.63951 D51 2.75959 0.00004 0.00000 0.00926 0.00934 2.76892 D52 -1.16782 0.00095 0.00000 0.03260 0.03272 -1.13510 D53 1.03119 0.00053 0.00000 0.03416 0.03423 1.06541 D54 3.02625 0.00074 0.00000 0.03772 0.03784 3.06408 D55 -2.96599 0.00014 0.00000 0.04594 0.04598 -2.92002 D56 -0.76699 -0.00028 0.00000 0.04750 0.04748 -0.71951 D57 1.22807 -0.00006 0.00000 0.05106 0.05109 1.27916 D58 0.61500 0.00009 0.00000 0.03758 0.03759 0.65259 D59 2.81401 -0.00033 0.00000 0.03914 0.03909 2.85310 D60 -1.47412 -0.00012 0.00000 0.04270 0.04270 -1.43141 D61 -1.17948 0.00103 0.00000 -0.00299 -0.00277 -1.18225 D62 1.70550 0.00093 0.00000 -0.02914 -0.02897 1.67653 D63 -2.95183 0.00029 0.00000 0.01218 0.01231 -2.93952 D64 -0.06685 0.00019 0.00000 -0.01397 -0.01388 -0.08074 D65 0.61464 0.00036 0.00000 0.01223 0.01222 0.62685 D66 -2.78357 0.00026 0.00000 -0.01391 -0.01398 -2.79755 D67 1.17946 -0.00024 0.00000 0.02885 0.02878 1.20824 D68 -1.01999 0.00014 0.00000 0.02961 0.02960 -0.99039 D69 -3.01416 0.00015 0.00000 0.02946 0.02941 -2.98475 D70 2.98781 -0.00040 0.00000 0.01729 0.01726 3.00507 D71 0.78836 -0.00002 0.00000 0.01806 0.01808 0.80643 D72 -1.20581 0.00000 0.00000 0.01790 0.01789 -1.18793 D73 -0.56202 -0.00071 0.00000 0.01648 0.01650 -0.54553 D74 -2.76147 -0.00033 0.00000 0.01724 0.01731 -2.74416 D75 1.52754 -0.00032 0.00000 0.01709 0.01712 1.54466 D76 -0.00154 -0.00005 0.00000 -0.01532 -0.01529 -0.01683 D77 -2.88783 0.00005 0.00000 0.01105 0.01116 -2.87667 D78 2.89301 -0.00027 0.00000 -0.03385 -0.03388 2.85913 D79 0.00672 -0.00017 0.00000 -0.00748 -0.00743 -0.00071 D80 -0.03228 -0.00013 0.00000 -0.03845 -0.03836 -0.07065 D81 2.16015 -0.00030 0.00000 -0.03825 -0.03823 2.12192 D82 -2.09918 -0.00017 0.00000 -0.04022 -0.04017 -2.13936 D83 -2.22572 0.00030 0.00000 -0.03912 -0.03903 -2.26474 D84 -0.03329 0.00013 0.00000 -0.03891 -0.03889 -0.07218 D85 1.99057 0.00026 0.00000 -0.04088 -0.04083 1.94973 D86 2.03101 -0.00001 0.00000 -0.04251 -0.04247 1.98854 D87 -2.05975 -0.00019 0.00000 -0.04230 -0.04234 -2.10208 D88 -0.03589 -0.00006 0.00000 -0.04428 -0.04428 -0.08017 Item Value Threshold Converged? Maximum Force 0.013237 0.000450 NO RMS Force 0.001307 0.000300 NO Maximum Displacement 0.132090 0.001800 NO RMS Displacement 0.033021 0.001200 NO Predicted change in Energy=-2.628141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413107 -1.079026 -0.183728 2 8 0 -1.999055 0.130302 0.316789 3 6 0 -1.323176 1.247588 -0.279282 4 6 0 -0.224706 0.715827 -1.103369 5 6 0 -0.294101 -0.707459 -1.073355 6 1 0 0.187342 1.313337 -1.899682 7 1 0 0.003307 -1.373189 -1.867192 8 8 0 -1.818467 -2.175645 0.175803 9 8 0 -1.655863 2.397556 -0.030010 10 6 0 1.476282 -1.422601 0.168698 11 6 0 1.502913 1.312530 0.266573 12 1 0 1.375918 2.387459 0.182397 13 1 0 1.319212 -2.485439 0.006797 14 6 0 2.452075 -0.742060 -0.560541 15 6 0 2.474580 0.659354 -0.503826 16 6 0 1.068553 -0.880367 1.528539 17 6 0 1.030611 0.681853 1.565056 18 1 0 0.039951 1.053479 1.841925 19 1 0 1.705224 1.037568 2.356265 20 1 0 0.120991 -1.315407 1.856051 21 1 0 1.821106 -1.236442 2.245954 22 1 0 3.007923 -1.257143 -1.339244 23 1 0 3.048447 1.216683 -1.239082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433989 0.000000 3 C 2.330311 1.435424 0.000000 4 C 2.340841 2.346914 1.472591 0.000000 5 C 1.477049 2.353978 2.347713 1.425293 0.000000 6 H 3.351020 3.330563 2.216232 1.077458 2.235670 7 H 2.219643 3.322606 3.339085 2.235935 1.077880 8 O 1.223173 2.317300 3.488688 3.540758 2.457571 9 O 3.488435 2.319158 1.222801 2.455305 3.547405 10 C 2.931010 3.809384 3.894556 3.014032 2.277802 11 C 3.798090 3.696481 2.879055 2.284177 3.017454 12 H 4.464216 4.062421 2.966068 2.647554 3.734219 13 H 3.078940 4.236637 4.582527 3.723474 2.632627 14 C 3.898098 4.619880 4.276719 3.096006 2.793861 15 C 4.270661 4.578943 3.849596 2.765644 3.139767 16 C 3.021583 3.449639 3.676517 3.338757 2.942206 17 C 3.482915 3.322839 3.043345 2.949146 3.262861 18 H 3.280583 2.708476 2.528896 2.976375 3.422185 19 H 4.544835 4.324845 4.020127 3.974571 4.336440 20 H 2.563207 2.992323 3.635135 3.606048 3.020484 21 H 4.048242 4.492582 4.736426 4.383453 3.971364 22 H 4.573014 5.453190 5.114256 3.794488 3.358007 23 H 5.127331 5.392425 4.475853 3.314032 3.860365 6 7 8 9 10 6 H 0.000000 7 H 2.693018 0.000000 8 O 4.528123 2.852477 0.000000 9 O 2.840530 4.510721 4.580717 0.000000 10 C 3.664003 2.513353 3.379718 4.944029 0.000000 11 C 2.534441 3.743643 4.817382 3.353074 2.737012 12 H 2.627071 4.497482 5.570104 3.039229 3.811406 13 H 4.398465 2.545691 3.157462 5.718048 1.086512 14 C 3.338709 2.846423 4.564526 5.197481 1.395384 15 C 2.758182 3.478101 5.189352 4.506263 2.404875 16 C 4.164322 3.592856 3.441297 4.538315 1.519681 17 C 3.621365 4.130239 4.267618 3.564409 2.564598 18 H 3.753515 4.432562 4.081289 2.861201 3.315676 19 H 4.526931 5.152267 5.243620 4.340597 3.300045 20 H 4.584782 3.725550 2.706425 4.527751 2.166902 21 H 5.133893 4.499006 4.291167 5.520440 2.113894 22 H 3.857089 3.052853 5.141308 6.068098 2.155734 23 H 2.937969 4.046584 6.098905 4.998685 3.379256 11 12 13 14 15 11 C 0.000000 12 H 1.085672 0.000000 13 H 3.811273 4.876391 0.000000 14 C 2.409641 3.391749 2.155138 0.000000 15 C 1.401532 2.159700 3.389002 1.402742 0.000000 16 C 2.567105 3.547571 2.225935 2.509486 2.911729 17 C 1.518842 2.222628 3.541638 2.926816 2.523059 18 H 2.165433 2.513632 4.186663 3.848915 3.403719 19 H 2.117391 2.579990 4.252127 3.497516 2.985812 20 H 3.367819 4.252902 2.494884 3.406258 3.874027 21 H 3.242908 4.193938 2.612606 2.918724 3.403287 22 H 3.383330 4.273400 2.484408 1.086579 2.157623 23 H 2.159828 2.487704 4.271789 2.157024 1.086527 16 17 18 19 20 16 C 0.000000 17 C 1.563107 0.000000 18 H 2.212689 1.093696 0.000000 19 H 2.183794 1.098930 1.742967 0.000000 20 H 1.092885 2.213850 2.370314 2.880365 0.000000 21 H 1.099003 2.183657 2.929076 2.279631 1.746038 22 H 3.482427 4.013032 4.926222 4.540871 4.306702 23 H 3.997165 3.495840 4.309326 3.842245 4.955939 21 22 23 21 H 0.000000 22 H 3.776587 0.000000 23 H 4.435050 2.476185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.423204 1.204203 -0.226967 2 8 0 2.086071 0.077258 0.362039 3 6 0 1.537444 -1.123175 -0.202242 4 6 0 0.437917 -0.731377 -1.100050 5 6 0 0.383696 0.692239 -1.142930 6 1 0 0.116875 -1.401354 -1.880421 7 1 0 0.068471 1.289267 -1.983178 8 8 0 1.715630 2.348616 0.090773 9 8 0 1.955132 -2.225728 0.122034 10 6 0 -1.498470 1.309295 -0.018174 11 6 0 -1.295458 -1.409412 0.224013 12 1 0 -1.073039 -2.471844 0.202764 13 1 0 -1.425452 2.372545 -0.229540 14 6 0 -2.376628 0.510437 -0.751497 15 6 0 -2.281739 -0.883017 -0.621237 16 6 0 -1.110945 0.872752 1.384924 17 6 0 -0.941171 -0.676368 1.506203 18 1 0 0.063377 -0.945318 1.844904 19 1 0 -1.619712 -1.050578 2.285431 20 1 0 -0.220759 1.405064 1.729323 21 1 0 -1.924482 1.196211 2.049258 22 1 0 -2.936871 0.935603 -1.579758 23 1 0 -2.770166 -1.524239 -1.349806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1701915 0.8615318 0.6558118 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.9169173815 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490190514 A.U. after 13 cycles Convg = 0.7349D-08 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000255544 0.000020948 -0.000050322 2 8 0.001234551 0.000035397 0.000988418 3 6 -0.000026981 -0.000949426 0.000527871 4 6 0.000772034 -0.012339789 0.000808629 5 6 0.002244933 0.013907120 0.001931707 6 1 -0.001304628 -0.000185756 -0.001145642 7 1 -0.000162942 0.000188786 -0.000532563 8 8 -0.001072831 -0.000201970 -0.001190603 9 8 -0.000867818 0.000380277 -0.000627635 10 6 -0.004037354 -0.001893381 0.002504826 11 6 0.000256567 -0.001875126 -0.000782708 12 1 0.000387452 0.000854392 0.000055310 13 1 0.000940468 -0.000348583 0.000742566 14 6 0.000895829 0.000602170 -0.003505226 15 6 -0.002154775 0.001421978 -0.000750679 16 6 0.000925881 0.000069919 -0.000026075 17 6 0.000051853 0.000096170 0.000344913 18 1 -0.000014989 -0.000037758 -0.000142005 19 1 0.000138965 -0.000017173 -0.000275237 20 1 -0.000566083 0.000094288 -0.000463604 21 1 -0.000035098 -0.000068046 -0.000069595 22 1 0.000986512 0.000013829 0.000622038 23 1 0.001152909 0.000231734 0.001035618 ------------------------------------------------------------------- Cartesian Forces: Max 0.013907120 RMS 0.002483870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010242070 RMS 0.001012360 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 17 18 19 20 21 22 23 24 Eigenvalues --- -0.03559 -0.00010 0.00216 0.00432 0.00814 Eigenvalues --- 0.01188 0.01225 0.01398 0.01564 0.01979 Eigenvalues --- 0.02098 0.02293 0.02460 0.02889 0.03007 Eigenvalues --- 0.03196 0.03327 0.03705 0.03966 0.04046 Eigenvalues --- 0.04253 0.04336 0.04381 0.05462 0.06154 Eigenvalues --- 0.06425 0.07172 0.07200 0.08112 0.08423 Eigenvalues --- 0.09374 0.10361 0.10692 0.11176 0.11258 Eigenvalues --- 0.13513 0.15324 0.17762 0.18422 0.21668 Eigenvalues --- 0.22244 0.22448 0.23419 0.24219 0.25062 Eigenvalues --- 0.27786 0.28527 0.28702 0.28967 0.29279 Eigenvalues --- 0.29339 0.29460 0.29519 0.29843 0.30237 Eigenvalues --- 0.30518 0.33225 0.34802 0.34894 0.39954 Eigenvalues --- 0.54218 0.83964 0.849441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00596 -0.01169 0.00162 -0.00380 -0.00504 R6 R7 R8 R9 R10 1 0.00247 -0.07478 -0.00097 0.44270 0.22668 R11 R12 R13 R14 R15 1 -0.00141 0.60625 0.00208 -0.06366 0.00136 R16 R17 R18 R19 R20 1 -0.01625 -0.05981 -0.00912 0.05369 -0.00062 R21 R22 R23 R24 R25 1 0.00018 0.00785 -0.00120 0.00232 -0.00144 R26 A1 A2 A3 A4 1 0.00217 -0.00908 0.00066 0.00881 -0.01151 A5 A6 A7 A8 A9 1 -0.00248 0.00225 -0.00007 0.00615 0.00570 A10 A11 A12 A13 A14 1 -0.03006 -0.01921 0.03962 -0.01502 -0.03353 A15 A16 A17 A18 A19 1 -0.06084 -0.05026 0.01735 0.01371 -0.04876 A20 A21 A22 A23 A24 1 0.04252 -0.02411 -0.07024 -0.01685 -0.07477 A25 A26 A27 A28 A29 1 -0.05055 0.01557 0.00377 0.04270 -0.04275 A30 A31 A32 A33 A34 1 -0.01664 0.01038 0.01204 0.04167 0.01582 A35 A36 A37 A38 A39 1 -0.00497 -0.01605 0.01471 -0.00607 -0.01487 A40 A41 A42 A43 A44 1 0.01635 0.00512 -0.00932 0.00031 -0.00951 A45 A46 A47 A48 A49 1 -0.00533 0.00716 0.00551 -0.00308 0.00114 A50 A51 D1 D2 D3 1 -0.00459 -0.00767 -0.02256 -0.01422 0.02481 D4 D5 D6 D7 D8 1 -0.12446 -0.01609 0.01576 -0.13351 -0.02514 D9 D10 D11 D12 D13 1 0.01212 0.01831 0.00435 0.11884 0.03108 D14 D15 D16 D17 D18 1 0.04672 -0.00259 0.11189 0.02414 0.03978 D19 D20 D21 D22 D23 1 -0.01776 0.13269 0.04019 -0.12934 0.02112 D24 D25 D26 D27 D28 1 -0.07139 -0.05534 0.09512 0.00261 -0.05669 D29 D30 D31 D32 D33 1 0.09377 0.00126 0.01111 -0.01835 0.01969 D34 D35 D36 D37 D38 1 -0.00977 0.00432 -0.02514 0.00261 0.00051 D39 D40 D41 D42 D43 1 0.01413 -0.00556 -0.00766 0.00596 0.00821 D44 D45 D46 D47 D48 1 0.00611 0.01973 0.03224 0.05645 -0.02972 D49 D50 D51 D52 D53 1 -0.00550 0.12500 0.14922 -0.01963 -0.00243 D54 D55 D56 D57 D58 1 -0.01137 0.02617 0.04338 0.03444 -0.12545 D59 D60 D61 D62 D63 1 -0.10824 -0.11718 -0.07727 -0.10414 0.05923 D64 D65 D66 D67 D68 1 0.03236 -0.11346 -0.14033 0.05195 0.04047 D69 D70 D71 D72 D73 1 0.04848 -0.06458 -0.07606 -0.06805 0.10094 D74 D75 D76 D77 D78 1 0.08946 0.09747 -0.00100 0.02434 -0.02340 D79 D80 D81 D82 D83 1 0.00194 0.01430 0.02824 0.01677 -0.00570 D84 D85 D86 D87 D88 1 0.00823 -0.00324 0.00648 0.02042 0.00895 RFO step: Lambda0=9.713890569D-06 Lambda=-1.51286775D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.03312085 RMS(Int)= 0.00049667 Iteration 2 RMS(Cart)= 0.00060773 RMS(Int)= 0.00015033 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70985 -0.00144 0.00000 -0.00037 -0.00039 2.70946 R2 2.79122 0.00020 0.00000 -0.00112 -0.00119 2.79003 R3 2.31146 0.00019 0.00000 -0.00034 -0.00034 2.31112 R4 2.71256 -0.00142 0.00000 -0.00014 -0.00009 2.71247 R5 2.78279 0.00077 0.00000 0.00274 0.00280 2.78560 R6 2.31076 0.00046 0.00000 0.00001 0.00001 2.31077 R7 2.69341 -0.01024 0.00000 -0.01992 -0.02013 2.67329 R8 2.03610 0.00025 0.00000 0.00100 0.00100 2.03710 R9 4.31647 -0.00060 0.00000 0.00100 0.00068 4.31715 R10 5.00315 0.00079 0.00000 0.00852 0.00860 5.01175 R11 2.03690 0.00023 0.00000 0.00041 0.00041 2.03731 R12 4.30442 -0.00036 0.00000 0.00088 0.00090 4.30532 R13 2.05321 0.00009 0.00000 0.00051 0.00051 2.05372 R14 2.63689 0.00271 0.00000 0.00684 0.00690 2.64380 R15 2.87178 -0.00089 0.00000 -0.00066 -0.00064 2.87114 R16 2.05162 0.00029 0.00000 0.00176 0.00196 2.05359 R17 2.64851 -0.00142 0.00000 -0.00382 -0.00375 2.64476 R18 2.87020 -0.00002 0.00000 -0.00029 -0.00029 2.86991 R19 2.65080 -0.00022 0.00000 -0.00009 0.00005 2.65085 R20 2.05334 0.00005 0.00000 -0.00019 -0.00019 2.05314 R21 2.05324 0.00003 0.00000 -0.00009 -0.00009 2.05315 R22 2.95384 -0.00031 0.00000 0.00044 0.00048 2.95432 R23 2.06525 0.00032 0.00000 0.00078 0.00078 2.06604 R24 2.07681 -0.00005 0.00000 -0.00016 -0.00016 2.07665 R25 2.06679 -0.00003 0.00000 -0.00015 -0.00015 2.06663 R26 2.07668 -0.00012 0.00000 -0.00014 -0.00014 2.07654 A1 1.88351 0.00011 0.00000 -0.00241 -0.00275 1.88076 A2 2.11539 -0.00003 0.00000 0.00186 0.00200 2.11739 A3 2.28317 -0.00006 0.00000 0.00097 0.00112 2.28430 A4 1.89556 -0.00202 0.00000 -0.00376 -0.00400 1.89155 A5 1.87816 0.00019 0.00000 -0.00075 -0.00089 1.87727 A6 2.11677 -0.00025 0.00000 0.00059 0.00063 2.11740 A7 2.28713 0.00007 0.00000 0.00061 0.00066 2.28780 A8 1.88861 0.00059 0.00000 -0.00014 -0.00027 1.88834 A9 2.09279 -0.00039 0.00000 -0.00439 -0.00441 2.08838 A10 1.70543 -0.00052 0.00000 0.01178 0.01195 1.71737 A11 1.52198 -0.00062 0.00000 0.02494 0.02513 1.54711 A12 2.19933 -0.00045 0.00000 -0.00082 -0.00071 2.19862 A13 1.85987 0.00059 0.00000 0.00492 0.00465 1.86451 A14 2.27799 0.00055 0.00000 0.00568 0.00495 2.28295 A15 1.57994 0.00032 0.00000 -0.00454 -0.00449 1.57545 A16 1.34650 0.00034 0.00000 -0.01829 -0.01805 1.32845 A17 1.87630 0.00108 0.00000 0.00545 0.00543 1.88173 A18 2.09122 -0.00060 0.00000 -0.00110 -0.00109 2.09013 A19 1.75323 -0.00111 0.00000 -0.01596 -0.01567 1.73756 A20 2.19915 -0.00078 0.00000 -0.00415 -0.00412 2.19503 A21 1.86206 0.00156 0.00000 0.00256 0.00195 1.86401 A22 1.56402 -0.00005 0.00000 0.01057 0.01087 1.57490 A23 1.68455 0.00140 0.00000 0.00727 0.00744 1.69199 A24 1.67642 -0.00050 0.00000 -0.00807 -0.00810 1.66832 A25 1.73897 -0.00089 0.00000 0.00028 0.00009 1.73906 A26 2.09474 -0.00045 0.00000 -0.00123 -0.00118 2.09357 A27 2.03039 -0.00009 0.00000 -0.00253 -0.00251 2.02788 A28 2.07287 0.00053 0.00000 0.00406 0.00401 2.07688 A29 1.64380 0.00050 0.00000 0.00869 0.00851 1.65231 A30 1.74068 -0.00114 0.00000 -0.00415 -0.00421 1.73647 A31 2.09429 -0.00070 0.00000 -0.00365 -0.00361 2.09068 A32 2.02755 -0.00012 0.00000 0.00018 0.00016 2.02771 A33 2.08518 0.00080 0.00000 -0.00008 -0.00010 2.08508 A34 2.06842 -0.00086 0.00000 -0.00152 -0.00159 2.06682 A35 2.09563 0.00085 0.00000 0.00114 0.00117 2.09680 A36 2.08789 0.00006 0.00000 0.00164 0.00165 2.08954 A37 2.06770 -0.00006 0.00000 0.00009 -0.00001 2.06769 A38 2.09334 0.00010 0.00000 0.00196 0.00195 2.09530 A39 2.08699 0.00005 0.00000 0.00203 0.00200 2.08899 A40 1.96494 -0.00048 0.00000 0.00176 0.00157 1.96651 A41 1.93772 0.00001 0.00000 -0.00036 -0.00032 1.93740 A42 1.85960 0.00012 0.00000 0.00031 0.00038 1.85998 A43 1.94958 0.00000 0.00000 -0.00134 -0.00134 1.94824 A44 1.90200 0.00031 0.00000 -0.00005 0.00006 1.90207 A45 1.84326 0.00009 0.00000 -0.00037 -0.00040 1.84286 A46 1.96869 0.00007 0.00000 -0.00133 -0.00153 1.96717 A47 1.93585 -0.00010 0.00000 0.00069 0.00078 1.93663 A48 1.86525 -0.00010 0.00000 -0.00182 -0.00179 1.86346 A49 1.94711 -0.00017 0.00000 -0.00014 -0.00017 1.94694 A50 1.90226 0.00021 0.00000 0.00060 0.00075 1.90301 A51 1.83775 0.00011 0.00000 0.00218 0.00215 1.83990 D1 0.04631 0.00092 0.00000 0.04041 0.04014 0.08645 D2 -3.14077 0.00140 0.00000 0.04888 0.04854 -3.09222 D3 -0.00541 -0.00076 0.00000 -0.03628 -0.03624 -0.04165 D4 -2.67610 -0.00002 0.00000 -0.03558 -0.03559 -2.71169 D5 1.93834 0.00084 0.00000 -0.03828 -0.03883 1.89951 D6 -3.09559 -0.00130 0.00000 -0.04587 -0.04575 -3.14134 D7 0.51690 -0.00057 0.00000 -0.04517 -0.04510 0.47180 D8 -1.15184 0.00030 0.00000 -0.04787 -0.04834 -1.20019 D9 -0.06842 -0.00069 0.00000 -0.02905 -0.02890 -0.09732 D10 3.11888 -0.00097 0.00000 -0.03824 -0.03801 3.08087 D11 0.06510 0.00034 0.00000 0.00631 0.00627 0.07137 D12 2.76323 -0.00025 0.00000 -0.00453 -0.00446 2.75877 D13 -1.86049 -0.00025 0.00000 -0.00372 -0.00354 -1.86403 D14 -2.23816 -0.00014 0.00000 -0.00971 -0.00938 -2.24754 D15 -3.12829 0.00065 0.00000 0.01671 0.01659 -3.11171 D16 -0.43016 0.00006 0.00000 0.00587 0.00586 -0.42430 D17 1.22931 0.00006 0.00000 0.00668 0.00678 1.23609 D18 0.85163 0.00017 0.00000 0.00069 0.00094 0.85257 D19 -0.03645 0.00028 0.00000 0.01826 0.01826 -0.01819 D20 2.59699 -0.00039 0.00000 0.01882 0.01886 2.61585 D21 -1.90476 0.00043 0.00000 0.03291 0.03286 -1.87190 D22 -2.70028 0.00087 0.00000 0.03107 0.03103 -2.66925 D23 -0.06683 0.00020 0.00000 0.03164 0.03163 -0.03520 D24 1.71460 0.00102 0.00000 0.04573 0.04563 1.76023 D25 1.78213 0.00018 0.00000 0.03346 0.03353 1.81566 D26 -1.86762 -0.00050 0.00000 0.03402 0.03413 -1.83349 D27 -0.08618 0.00033 0.00000 0.04812 0.04813 -0.03805 D28 1.74959 0.00025 0.00000 0.05640 0.05652 1.80611 D29 -1.90016 -0.00042 0.00000 0.05696 0.05712 -1.84303 D30 -0.11872 0.00040 0.00000 0.07106 0.07112 -0.04760 D31 3.04052 0.00095 0.00000 -0.03610 -0.03614 3.00438 D32 0.93097 0.00022 0.00000 -0.03736 -0.03731 0.89366 D33 1.09149 0.00036 0.00000 -0.04165 -0.04165 1.04984 D34 -1.01806 -0.00038 0.00000 -0.04291 -0.04282 -1.06088 D35 -1.14315 0.00057 0.00000 -0.04023 -0.04029 -1.18344 D36 3.03048 -0.00017 0.00000 -0.04149 -0.04145 2.98903 D37 1.27325 -0.00094 0.00000 -0.04167 -0.04161 1.23164 D38 -2.89405 -0.00123 0.00000 -0.04313 -0.04302 -2.93707 D39 -0.78939 -0.00100 0.00000 -0.04095 -0.04093 -0.83032 D40 -3.05517 0.00030 0.00000 -0.04125 -0.04129 -3.09646 D41 -0.93928 0.00001 0.00000 -0.04271 -0.04270 -0.98198 D42 1.16538 0.00024 0.00000 -0.04053 -0.04061 1.12477 D43 -0.82623 -0.00021 0.00000 -0.04117 -0.04112 -0.86735 D44 1.28965 -0.00050 0.00000 -0.04262 -0.04253 1.24712 D45 -2.88887 -0.00027 0.00000 -0.04044 -0.04044 -2.92931 D46 1.18419 -0.00126 0.00000 -0.00107 -0.00133 1.18286 D47 -1.69056 -0.00144 0.00000 -0.00656 -0.00675 -1.69731 D48 2.94930 -0.00001 0.00000 0.00228 0.00223 2.95153 D49 0.07454 -0.00020 0.00000 -0.00322 -0.00319 0.07135 D50 -0.63951 -0.00006 0.00000 0.00238 0.00240 -0.63711 D51 2.76892 -0.00024 0.00000 -0.00311 -0.00302 2.76590 D52 -1.13510 0.00089 0.00000 -0.01869 -0.01848 -1.15358 D53 1.06541 0.00052 0.00000 -0.01939 -0.01930 1.04611 D54 3.06408 0.00070 0.00000 -0.01984 -0.01971 3.04437 D55 -2.92002 -0.00021 0.00000 -0.02649 -0.02638 -2.94640 D56 -0.71951 -0.00058 0.00000 -0.02719 -0.02720 -0.74671 D57 1.27916 -0.00040 0.00000 -0.02764 -0.02761 1.25155 D58 0.65259 -0.00007 0.00000 -0.02683 -0.02680 0.62579 D59 2.85310 -0.00044 0.00000 -0.02754 -0.02762 2.82548 D60 -1.43141 -0.00026 0.00000 -0.02799 -0.02804 -1.45945 D61 -1.18225 0.00097 0.00000 0.00168 0.00187 -1.18038 D62 1.67653 0.00134 0.00000 0.01805 0.01815 1.69469 D63 -2.93952 0.00001 0.00000 -0.00734 -0.00719 -2.94671 D64 -0.08074 0.00038 0.00000 0.00903 0.00909 -0.07165 D65 0.62685 0.00011 0.00000 0.00202 0.00204 0.62889 D66 -2.79755 0.00048 0.00000 0.01840 0.01832 -2.77924 D67 1.20824 -0.00030 0.00000 -0.01898 -0.01926 1.18898 D68 -0.99039 -0.00004 0.00000 -0.01831 -0.01847 -1.00886 D69 -2.98475 -0.00007 0.00000 -0.02022 -0.02041 -3.00516 D70 3.00507 -0.00017 0.00000 -0.01679 -0.01693 2.98814 D71 0.80643 0.00008 0.00000 -0.01612 -0.01615 0.79029 D72 -1.18793 0.00006 0.00000 -0.01803 -0.01809 -1.20601 D73 -0.54553 -0.00042 0.00000 -0.02672 -0.02673 -0.57226 D74 -2.74416 -0.00016 0.00000 -0.02605 -0.02595 -2.77011 D75 1.54466 -0.00019 0.00000 -0.02796 -0.02788 1.51678 D76 -0.01683 -0.00009 0.00000 0.01028 0.01026 -0.00657 D77 -2.87667 -0.00046 0.00000 -0.00602 -0.00595 -2.88262 D78 2.85913 0.00022 0.00000 0.01567 0.01559 2.87472 D79 -0.00071 -0.00015 0.00000 -0.00063 -0.00062 -0.00133 D80 -0.07065 0.00001 0.00000 0.03528 0.03523 -0.03541 D81 2.12192 -0.00021 0.00000 0.03505 0.03495 2.15686 D82 -2.13936 -0.00005 0.00000 0.03798 0.03792 -2.10144 D83 -2.26474 0.00037 0.00000 0.03545 0.03549 -2.22925 D84 -0.07218 0.00016 0.00000 0.03521 0.03520 -0.03697 D85 1.94973 0.00031 0.00000 0.03815 0.03818 1.98791 D86 1.98854 0.00008 0.00000 0.03670 0.03671 2.02525 D87 -2.10208 -0.00014 0.00000 0.03647 0.03643 -2.06566 D88 -0.08017 0.00002 0.00000 0.03940 0.03940 -0.04077 Item Value Threshold Converged? Maximum Force 0.010242 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.176776 0.001800 NO RMS Displacement 0.033153 0.001200 NO Predicted change in Energy=-6.829829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405930 -1.106633 -0.215255 2 8 0 -1.982592 0.080635 0.344734 3 6 0 -1.332426 1.218824 -0.240178 4 6 0 -0.234569 0.717584 -1.086559 5 6 0 -0.286229 -0.696114 -1.085631 6 1 0 0.152759 1.336520 -1.879620 7 1 0 0.027766 -1.338661 -1.892372 8 8 0 -1.822938 -2.217176 0.082257 9 8 0 -1.686585 2.358838 0.024755 10 6 0 1.463141 -1.418138 0.182804 11 6 0 1.517990 1.316257 0.251062 12 1 0 1.403721 2.392739 0.155829 13 1 0 1.301358 -2.482727 0.035935 14 6 0 2.449216 -0.753265 -0.554015 15 6 0 2.479819 0.648648 -0.515698 16 6 0 1.047871 -0.856671 1.532141 17 6 0 1.052469 0.706403 1.561707 18 1 0 0.077258 1.105537 1.854366 19 1 0 1.752527 1.048123 2.336712 20 1 0 0.082272 -1.262761 1.845215 21 1 0 1.776840 -1.230158 2.264759 22 1 0 3.008476 -1.283535 -1.319831 23 1 0 3.063750 1.194487 -1.251581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433783 0.000000 3 C 2.326752 1.435378 0.000000 4 C 2.336456 2.347315 1.474074 0.000000 5 C 1.476418 2.350942 2.340151 1.414642 0.000000 6 H 3.341949 3.329372 2.215265 1.077985 2.225923 7 H 2.218568 3.325746 3.334756 2.224027 1.078096 8 O 1.222994 2.318258 3.485780 3.535797 2.457451 9 O 3.485092 2.319529 1.222804 2.457049 3.539306 10 C 2.913255 3.761066 3.866223 3.009121 2.278276 11 C 3.825853 3.713436 2.894077 2.284535 3.015227 12 H 4.503049 4.104707 3.003564 2.652106 3.733386 13 H 3.047316 4.177380 4.551322 3.723043 2.640137 14 C 3.886101 4.598268 4.276500 3.106397 2.787211 15 C 4.274380 4.579967 3.864483 2.774624 3.127976 16 C 3.022749 3.387061 3.621409 3.313686 2.942504 17 C 3.533896 3.329295 3.032670 2.944470 3.281397 18 H 3.372962 2.751799 2.527283 2.982748 3.467225 19 H 4.596886 4.342248 4.023237 3.971975 4.348715 20 H 2.546499 2.884410 3.536736 3.552105 3.007779 21 H 4.036800 4.420181 4.683990 4.367012 3.970714 22 H 4.553939 5.435301 5.125513 3.817883 3.354846 23 H 5.132949 5.408739 4.511086 3.336702 3.850231 6 7 8 9 10 6 H 0.000000 7 H 2.678130 0.000000 8 O 4.514543 2.845357 0.000000 9 O 2.838127 4.503985 4.578406 0.000000 10 C 3.682233 2.524475 3.383325 4.920499 0.000000 11 C 2.530627 3.723394 4.865741 3.377498 2.735797 12 H 2.612194 4.473447 5.627438 3.093270 3.811436 13 H 4.424396 2.578622 3.135903 5.689348 1.086781 14 C 3.376115 2.827952 4.560612 5.208169 1.399037 15 C 2.783642 3.443428 5.204250 4.536052 2.406895 16 C 4.153484 3.605582 3.492088 4.482071 1.519344 17 C 3.612376 4.142821 4.359363 3.548969 2.565872 18 H 3.741885 4.473768 4.218002 2.833617 3.329223 19 H 4.518837 5.153318 5.341226 4.346333 3.287173 20 H 4.542646 3.738755 2.765638 4.422546 2.166691 21 H 5.138225 4.511405 4.323878 5.467525 2.113831 22 H 3.915760 3.035700 5.116649 6.092487 2.159651 23 H 2.981355 4.005577 6.107233 5.054744 3.383079 11 12 13 14 15 11 C 0.000000 12 H 1.086711 0.000000 13 H 3.811231 4.878014 0.000000 14 C 2.407956 3.390322 2.157929 0.000000 15 C 1.399549 2.156569 3.390955 1.402771 0.000000 16 C 2.565890 3.546763 2.224173 2.515255 2.917208 17 C 1.518691 2.223421 3.544076 2.925374 2.521165 18 H 2.165801 2.510263 4.204848 3.857672 3.405620 19 H 2.115854 2.585712 4.238399 3.476590 2.970652 20 H 3.354690 4.238270 2.499595 3.408565 3.869835 21 H 3.256718 4.208585 2.600513 2.936836 3.428562 22 H 3.383515 4.274086 2.488054 1.086477 2.158574 23 H 2.159199 2.484414 4.276169 2.158237 1.086481 16 17 18 19 20 16 C 0.000000 17 C 1.563360 0.000000 18 H 2.212730 1.093615 0.000000 19 H 2.184517 1.098857 1.744270 0.000000 20 H 1.093300 2.213429 2.368321 2.893356 0.000000 21 H 1.098917 2.183864 2.917614 2.279547 1.746035 22 H 3.487109 4.011119 4.937128 4.514902 4.310524 23 H 4.002515 3.492573 4.309751 3.823163 4.951507 21 22 23 21 H 0.000000 22 H 3.790655 0.000000 23 H 4.460907 2.479578 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.454810 1.180085 -0.215127 2 8 0 2.066156 0.033099 0.390193 3 6 0 1.504282 -1.146119 -0.204831 4 6 0 0.422202 -0.715811 -1.108618 5 6 0 0.399746 0.698509 -1.128765 6 1 0 0.105028 -1.365569 -1.908159 7 1 0 0.090375 1.312028 -1.959533 8 8 0 1.798890 2.315271 0.082656 9 8 0 1.904902 -2.261892 0.094846 10 6 0 -1.442014 1.344646 0.046382 11 6 0 -1.356869 -1.387572 0.157378 12 1 0 -1.182149 -2.457721 0.085314 13 1 0 -1.329492 2.414130 -0.110577 14 6 0 -2.356678 0.618074 -0.723543 15 6 0 -2.315655 -0.782808 -0.663431 16 6 0 -1.061055 0.825130 1.422383 17 6 0 -0.985255 -0.735415 1.477612 18 1 0 -0.005147 -1.078106 1.821041 19 1 0 -1.701716 -1.102770 2.225423 20 1 0 -0.133603 1.286229 1.772418 21 1 0 -1.841798 1.169772 2.114684 22 1 0 -2.906739 1.107061 -1.522765 23 1 0 -2.835429 -1.369193 -1.416045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707344 0.8603954 0.6555495 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.0004033274 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490791088 A.U. after 14 cycles Convg = 0.6623D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040168 -0.000557272 0.000142817 2 8 0.000543064 0.000056640 0.000027206 3 6 0.000002441 -0.000161236 0.000499101 4 6 0.000874391 -0.004327304 0.000258874 5 6 0.001655758 0.005861773 0.001268521 6 1 -0.001032641 -0.000295914 -0.000742191 7 1 -0.000381368 -0.000049482 -0.000240424 8 8 -0.000494552 0.000026245 -0.000523993 9 8 -0.000307085 0.000018750 -0.000305349 10 6 -0.001231891 -0.000731288 0.000319178 11 6 -0.000453038 0.000297072 -0.000216270 12 1 0.000261326 0.000206436 0.000257581 13 1 0.000726179 -0.000170830 0.000401372 14 6 -0.001048241 -0.000778844 -0.001218984 15 6 -0.001078588 0.000657809 -0.000769048 16 6 0.000567466 0.000135485 0.000089365 17 6 0.000170452 -0.000146589 0.000206250 18 1 -0.000011901 -0.000031810 -0.000103570 19 1 0.000091879 -0.000035132 -0.000163978 20 1 -0.000251097 0.000073179 -0.000310075 21 1 -0.000072147 -0.000076115 -0.000046663 22 1 0.000687335 -0.000099873 0.000511647 23 1 0.000742091 0.000128301 0.000658633 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861773 RMS 0.001028393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003740217 RMS 0.000399242 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 11 12 13 15 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.03413 0.00125 0.00209 0.00417 0.00770 Eigenvalues --- 0.01156 0.01327 0.01407 0.01572 0.01979 Eigenvalues --- 0.02121 0.02276 0.02463 0.02882 0.03010 Eigenvalues --- 0.03227 0.03318 0.03715 0.03956 0.04046 Eigenvalues --- 0.04262 0.04341 0.04386 0.05474 0.06180 Eigenvalues --- 0.06459 0.07176 0.07201 0.08140 0.08437 Eigenvalues --- 0.09373 0.10407 0.10709 0.11209 0.11267 Eigenvalues --- 0.13536 0.15328 0.17777 0.18446 0.21664 Eigenvalues --- 0.22245 0.22453 0.23436 0.24265 0.25101 Eigenvalues --- 0.27832 0.28549 0.28703 0.28974 0.29291 Eigenvalues --- 0.29341 0.29466 0.29520 0.29844 0.30241 Eigenvalues --- 0.30556 0.33226 0.34803 0.34895 0.40090 Eigenvalues --- 0.54350 0.83962 0.849481000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00438 -0.00954 0.00154 -0.00307 -0.00633 R6 R7 R8 R9 R10 1 0.00246 -0.07528 -0.00145 0.45563 0.23987 R11 R12 R13 R14 R15 1 -0.00143 0.58826 0.00201 -0.06102 0.00036 R16 R17 R18 R19 R20 1 -0.01619 -0.06279 -0.00861 0.05507 -0.00064 R21 R22 R23 R24 R25 1 0.00025 0.00752 -0.00119 0.00212 -0.00137 R26 A1 A2 A3 A4 1 0.00218 -0.00788 0.00072 0.00743 -0.01063 A5 A6 A7 A8 A9 1 -0.00274 0.00148 0.00100 0.00815 0.00921 A10 A11 A12 A13 A14 1 -0.03276 -0.02165 0.03962 -0.01670 -0.03607 A15 A16 A17 A18 A19 1 -0.06476 -0.05237 0.01597 0.01134 -0.04551 A20 A21 A22 A23 A24 1 0.04445 -0.02170 -0.07245 -0.01770 -0.07146 A25 A26 A27 A28 A29 1 -0.04982 0.01429 0.00539 0.04090 -0.04693 A30 A31 A32 A33 A34 1 -0.02039 0.01166 0.01396 0.04296 0.01679 A35 A36 A37 A38 A39 1 -0.00529 -0.01721 0.01443 -0.00538 -0.01538 A40 A41 A42 A43 A44 1 0.01495 0.00597 -0.00878 0.00069 -0.00951 A45 A46 A47 A48 A49 1 -0.00564 0.00956 0.00409 -0.00343 0.00147 A50 A51 D1 D2 D3 1 -0.00607 -0.00732 -0.03426 -0.02749 0.02989 D4 D5 D6 D7 D8 1 -0.11705 -0.00763 0.02249 -0.12445 -0.01503 D9 D10 D11 D12 D13 1 0.02529 0.03193 -0.00538 0.11684 0.02389 D14 D15 D16 D17 D18 1 0.04085 -0.01290 0.10932 0.01637 0.03333 D19 D20 D21 D22 D23 1 -0.01482 0.13123 0.03911 -0.13597 0.01008 D24 D25 D26 D27 D28 1 -0.08204 -0.05551 0.09054 -0.00158 -0.05827 D29 D30 D31 D32 D33 1 0.08778 -0.00434 0.01182 -0.01711 0.02035 D34 D35 D36 D37 D38 1 -0.00858 0.00698 -0.02195 0.00425 0.00118 D39 D40 D41 D42 D43 1 0.01462 -0.00289 -0.00596 0.00748 0.01167 D44 D45 D46 D47 D48 1 0.00860 0.02204 0.03347 0.06039 -0.02763 D49 D50 D51 D52 D53 1 -0.00071 0.12445 0.15137 -0.02233 -0.00502 D54 D55 D56 D57 D58 1 -0.01359 0.02353 0.04083 0.03226 -0.12475 D59 D60 D61 D62 D63 1 -0.10744 -0.11601 -0.07537 -0.10413 0.06242 D64 D65 D66 D67 D68 1 0.03366 -0.11793 -0.14669 0.04948 0.03686 D69 D70 D71 D72 D73 1 0.04536 -0.06778 -0.08040 -0.07190 0.10535 D74 D75 D76 D77 D78 1 0.09273 0.10123 0.00149 0.02860 -0.02351 D79 D80 D81 D82 D83 1 0.00360 0.01104 0.02519 0.01342 -0.00930 D84 D85 D86 D87 D88 1 0.00486 -0.00691 0.00302 0.01717 0.00540 RFO step: Lambda0=1.217350302D-05 Lambda=-4.02253635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01768995 RMS(Int)= 0.00019850 Iteration 2 RMS(Cart)= 0.00023007 RMS(Int)= 0.00005510 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70946 -0.00051 0.00000 0.00257 0.00255 2.71201 R2 2.79003 0.00022 0.00000 -0.00149 -0.00150 2.78852 R3 2.31112 0.00002 0.00000 -0.00067 -0.00067 2.31046 R4 2.71247 -0.00057 0.00000 -0.00280 -0.00279 2.70968 R5 2.78560 0.00026 0.00000 0.00452 0.00455 2.79014 R6 2.31077 0.00004 0.00000 -0.00044 -0.00044 2.31032 R7 2.67329 -0.00374 0.00000 -0.01435 -0.01443 2.65886 R8 2.03710 0.00001 0.00000 0.00059 0.00059 2.03768 R9 4.31715 -0.00042 0.00000 -0.00149 -0.00156 4.31558 R10 5.01175 0.00034 0.00000 0.01638 0.01635 5.02811 R11 2.03731 0.00010 0.00000 0.00024 0.00024 2.03755 R12 4.30532 -0.00034 0.00000 0.03584 0.03585 4.34117 R13 2.05372 0.00000 0.00000 0.00011 0.00011 2.05383 R14 2.64380 -0.00002 0.00000 -0.00594 -0.00589 2.63791 R15 2.87114 -0.00032 0.00000 -0.00048 -0.00049 2.87065 R16 2.05359 -0.00001 0.00000 0.00018 0.00026 2.05384 R17 2.64476 -0.00024 0.00000 -0.00044 -0.00040 2.64436 R18 2.86991 0.00001 0.00000 0.00231 0.00231 2.87222 R19 2.65085 0.00062 0.00000 0.00364 0.00373 2.65459 R20 2.05314 0.00004 0.00000 0.00007 0.00007 2.05322 R21 2.05315 0.00002 0.00000 -0.00010 -0.00010 2.05305 R22 2.95432 -0.00002 0.00000 -0.00070 -0.00071 2.95362 R23 2.06604 0.00011 0.00000 0.00047 0.00047 2.06651 R24 2.07665 -0.00005 0.00000 -0.00010 -0.00010 2.07655 R25 2.06663 -0.00003 0.00000 -0.00025 -0.00025 2.06638 R26 2.07654 -0.00007 0.00000 -0.00025 -0.00025 2.07629 A1 1.88076 -0.00015 0.00000 -0.00408 -0.00422 1.87654 A2 2.11739 0.00002 0.00000 0.00058 0.00061 2.11799 A3 2.28430 0.00013 0.00000 0.00400 0.00403 2.28833 A4 1.89155 -0.00055 0.00000 -0.00197 -0.00208 1.88948 A5 1.87727 -0.00002 0.00000 -0.00030 -0.00038 1.87689 A6 2.11740 -0.00002 0.00000 0.00188 0.00188 2.11928 A7 2.28780 0.00005 0.00000 -0.00114 -0.00114 2.28666 A8 1.88834 0.00025 0.00000 -0.00198 -0.00204 1.88630 A9 2.08838 -0.00015 0.00000 -0.00460 -0.00472 2.08366 A10 1.71737 -0.00026 0.00000 0.00269 0.00276 1.72013 A11 1.54711 -0.00028 0.00000 0.00969 0.00976 1.55687 A12 2.19862 -0.00026 0.00000 -0.00430 -0.00439 2.19423 A13 1.86451 0.00018 0.00000 0.00097 0.00091 1.86542 A14 2.28295 0.00012 0.00000 -0.00087 -0.00100 2.28194 A15 1.57545 0.00034 0.00000 0.01718 0.01721 1.59266 A16 1.32845 0.00036 0.00000 0.01108 0.01120 1.33965 A17 1.88173 0.00044 0.00000 0.00588 0.00588 1.88761 A18 2.09013 -0.00038 0.00000 -0.00747 -0.00749 2.08264 A19 1.73756 -0.00048 0.00000 -0.01094 -0.01086 1.72670 A20 2.19503 -0.00024 0.00000 0.00339 0.00341 2.19844 A21 1.86401 0.00079 0.00000 0.00445 0.00432 1.86833 A22 1.57490 -0.00006 0.00000 0.00103 0.00104 1.57594 A23 1.69199 0.00078 0.00000 0.01765 0.01766 1.70965 A24 1.66832 -0.00021 0.00000 -0.01377 -0.01373 1.65459 A25 1.73906 -0.00049 0.00000 -0.01044 -0.01045 1.72861 A26 2.09357 -0.00025 0.00000 -0.00126 -0.00120 2.09237 A27 2.02788 0.00003 0.00000 0.00008 0.00014 2.02802 A28 2.07688 0.00018 0.00000 0.00412 0.00396 2.08084 A29 1.65231 0.00008 0.00000 0.00225 0.00220 1.65452 A30 1.73647 -0.00044 0.00000 -0.00076 -0.00076 1.73571 A31 2.09068 -0.00008 0.00000 0.00138 0.00132 2.09201 A32 2.02771 0.00004 0.00000 -0.00103 -0.00103 2.02668 A33 2.08508 0.00000 0.00000 -0.00516 -0.00518 2.07990 A34 2.06682 -0.00013 0.00000 0.00392 0.00392 2.07074 A35 2.09680 0.00024 0.00000 0.00230 0.00212 2.09893 A36 2.08954 -0.00003 0.00000 0.00024 0.00007 2.08961 A37 2.06769 -0.00006 0.00000 0.00242 0.00238 2.07007 A38 2.09530 0.00009 0.00000 0.00252 0.00235 2.09765 A39 2.08899 0.00005 0.00000 0.00199 0.00181 2.09079 A40 1.96651 -0.00004 0.00000 0.00275 0.00267 1.96918 A41 1.93740 -0.00006 0.00000 -0.00212 -0.00210 1.93531 A42 1.85998 -0.00003 0.00000 0.00023 0.00025 1.86023 A43 1.94824 -0.00004 0.00000 -0.00164 -0.00162 1.94663 A44 1.90207 0.00011 0.00000 0.00098 0.00101 1.90308 A45 1.84286 0.00007 0.00000 -0.00023 -0.00024 1.84262 A46 1.96717 0.00011 0.00000 0.00349 0.00342 1.97059 A47 1.93663 -0.00013 0.00000 0.00020 0.00022 1.93685 A48 1.86346 -0.00003 0.00000 -0.00403 -0.00401 1.85945 A49 1.94694 -0.00005 0.00000 -0.00181 -0.00180 1.94514 A50 1.90301 0.00002 0.00000 0.00057 0.00060 1.90361 A51 1.83990 0.00008 0.00000 0.00134 0.00133 1.84123 D1 0.08645 0.00032 0.00000 0.02706 0.02696 0.11341 D2 -3.09222 0.00059 0.00000 0.03983 0.03969 -3.05253 D3 -0.04165 -0.00033 0.00000 -0.02253 -0.02253 -0.06418 D4 -2.71169 0.00004 0.00000 -0.02731 -0.02729 -2.73898 D5 1.89951 0.00047 0.00000 -0.02036 -0.02051 1.87900 D6 -3.14134 -0.00064 0.00000 -0.03684 -0.03684 3.10501 D7 0.47180 -0.00026 0.00000 -0.04162 -0.04159 0.43021 D8 -1.20019 0.00017 0.00000 -0.03466 -0.03481 -1.23500 D9 -0.09732 -0.00020 0.00000 -0.02147 -0.02143 -0.11875 D10 3.08087 -0.00039 0.00000 -0.03225 -0.03220 3.04866 D11 0.07137 0.00004 0.00000 0.00738 0.00738 0.07874 D12 2.75877 -0.00032 0.00000 -0.01493 -0.01488 2.74389 D13 -1.86403 -0.00011 0.00000 0.00579 0.00585 -1.85818 D14 -2.24754 -0.00004 0.00000 0.00474 0.00484 -2.24270 D15 -3.11171 0.00025 0.00000 0.01970 0.01965 -3.09206 D16 -0.42430 -0.00011 0.00000 -0.00262 -0.00260 -0.42690 D17 1.23609 0.00010 0.00000 0.01811 0.01812 1.25421 D18 0.85257 0.00017 0.00000 0.01705 0.01712 0.86968 D19 -0.01819 0.00018 0.00000 0.00932 0.00936 -0.00884 D20 2.61585 -0.00025 0.00000 0.01081 0.01084 2.62669 D21 -1.87190 0.00021 0.00000 0.01737 0.01736 -1.85453 D22 -2.66925 0.00053 0.00000 0.03347 0.03344 -2.63580 D23 -0.03520 0.00010 0.00000 0.03495 0.03493 -0.00028 D24 1.76023 0.00055 0.00000 0.04151 0.04145 1.80169 D25 1.81566 0.00006 0.00000 0.01197 0.01202 1.82768 D26 -1.83349 -0.00037 0.00000 0.01345 0.01350 -1.81998 D27 -0.03805 0.00009 0.00000 0.02001 0.02003 -0.01802 D28 1.80611 0.00009 0.00000 0.02081 0.02082 1.82693 D29 -1.84303 -0.00033 0.00000 0.02230 0.02230 -1.82073 D30 -0.04760 0.00012 0.00000 0.02886 0.02883 -0.01877 D31 3.00438 0.00014 0.00000 -0.02080 -0.02085 2.98352 D32 0.89366 0.00021 0.00000 -0.01587 -0.01589 0.87777 D33 1.04984 -0.00007 0.00000 -0.01997 -0.01997 1.02987 D34 -1.06088 -0.00001 0.00000 -0.01504 -0.01501 -1.07589 D35 -1.18344 0.00003 0.00000 -0.02225 -0.02228 -1.20572 D36 2.98903 0.00009 0.00000 -0.01731 -0.01731 2.97171 D37 1.23164 -0.00043 0.00000 -0.01923 -0.01920 1.21244 D38 -2.93707 -0.00058 0.00000 -0.01998 -0.02001 -2.95708 D39 -0.83032 -0.00055 0.00000 -0.02147 -0.02141 -0.85172 D40 -3.09646 0.00011 0.00000 -0.01578 -0.01580 -3.11225 D41 -0.98198 -0.00004 0.00000 -0.01653 -0.01661 -0.99859 D42 1.12477 -0.00001 0.00000 -0.01803 -0.01801 1.10677 D43 -0.86735 0.00001 0.00000 -0.01070 -0.01069 -0.87805 D44 1.24712 -0.00014 0.00000 -0.01145 -0.01150 1.23562 D45 -2.92931 -0.00011 0.00000 -0.01294 -0.01290 -2.94221 D46 1.18286 -0.00058 0.00000 -0.00462 -0.00462 1.17824 D47 -1.69731 -0.00090 0.00000 -0.03224 -0.03228 -1.72959 D48 2.95153 0.00015 0.00000 0.00747 0.00751 2.95904 D49 0.07135 -0.00016 0.00000 -0.02015 -0.02014 0.05121 D50 -0.63711 0.00007 0.00000 0.01481 0.01484 -0.62226 D51 2.76590 -0.00025 0.00000 -0.01282 -0.01281 2.75309 D52 -1.15358 0.00044 0.00000 -0.00692 -0.00690 -1.16047 D53 1.04611 0.00030 0.00000 -0.00865 -0.00864 1.03747 D54 3.04437 0.00034 0.00000 -0.00986 -0.00984 3.03453 D55 -2.94640 -0.00021 0.00000 -0.02158 -0.02156 -2.96796 D56 -0.74671 -0.00035 0.00000 -0.02331 -0.02331 -0.77002 D57 1.25155 -0.00031 0.00000 -0.02452 -0.02451 1.22704 D58 0.62579 -0.00005 0.00000 -0.02825 -0.02825 0.59754 D59 2.82548 -0.00019 0.00000 -0.02999 -0.03000 2.79548 D60 -1.45945 -0.00015 0.00000 -0.03120 -0.03120 -1.49064 D61 -1.18038 0.00042 0.00000 -0.00450 -0.00447 -1.18485 D62 1.69469 0.00076 0.00000 0.02478 0.02482 1.71950 D63 -2.94671 -0.00011 0.00000 -0.01787 -0.01787 -2.96458 D64 -0.07165 0.00023 0.00000 0.01141 0.01142 -0.06022 D65 0.62889 -0.00004 0.00000 -0.00518 -0.00519 0.62369 D66 -2.77924 0.00030 0.00000 0.02410 0.02410 -2.75514 D67 1.18898 -0.00020 0.00000 -0.00816 -0.00821 1.18078 D68 -1.00886 -0.00013 0.00000 -0.00861 -0.00864 -1.01750 D69 -3.00516 -0.00014 0.00000 -0.00805 -0.00809 -3.01325 D70 2.98814 0.00005 0.00000 0.00270 0.00268 2.99082 D71 0.79029 0.00013 0.00000 0.00225 0.00225 0.79254 D72 -1.20601 0.00011 0.00000 0.00281 0.00280 -1.20321 D73 -0.57226 -0.00004 0.00000 -0.00892 -0.00890 -0.58116 D74 -2.77011 0.00004 0.00000 -0.00936 -0.00933 -2.77944 D75 1.51678 0.00002 0.00000 -0.00880 -0.00879 1.50799 D76 -0.00657 -0.00008 0.00000 0.00088 0.00090 -0.00567 D77 -2.88262 -0.00043 0.00000 -0.02837 -0.02836 -2.91098 D78 2.87472 0.00028 0.00000 0.02870 0.02871 2.90343 D79 -0.00133 -0.00006 0.00000 -0.00055 -0.00055 -0.00188 D80 -0.03541 0.00006 0.00000 0.02454 0.02454 -0.01087 D81 2.15686 -0.00006 0.00000 0.02610 0.02608 2.18295 D82 -2.10144 0.00003 0.00000 0.02703 0.02703 -2.07441 D83 -2.22925 0.00021 0.00000 0.02652 0.02654 -2.20271 D84 -0.03697 0.00009 0.00000 0.02808 0.02808 -0.00889 D85 1.98791 0.00017 0.00000 0.02902 0.02903 2.01694 D86 2.02525 0.00008 0.00000 0.02715 0.02715 2.05240 D87 -2.06566 -0.00005 0.00000 0.02871 0.02870 -2.03696 D88 -0.04077 0.00004 0.00000 0.02965 0.02965 -0.01113 Item Value Threshold Converged? Maximum Force 0.003740 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.096910 0.001800 NO RMS Displacement 0.017689 0.001200 NO Predicted change in Energy=-2.036390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402006 -1.115382 -0.228667 2 8 0 -1.967643 0.061361 0.367100 3 6 0 -1.337719 1.208611 -0.218636 4 6 0 -0.242296 0.722821 -1.081221 5 6 0 -0.286490 -0.683444 -1.092678 6 1 0 0.116569 1.347945 -1.883192 7 1 0 0.031441 -1.320345 -1.902522 8 8 0 -1.832844 -2.229749 0.030974 9 8 0 -1.707352 2.343478 0.046174 10 6 0 1.467666 -1.422869 0.193224 11 6 0 1.521508 1.320108 0.240734 12 1 0 1.419141 2.398191 0.148577 13 1 0 1.313829 -2.490240 0.058054 14 6 0 2.445516 -0.761292 -0.551575 15 6 0 2.476663 0.642868 -0.525531 16 6 0 1.040503 -0.848120 1.532930 17 6 0 1.062958 0.714516 1.557217 18 1 0 0.095229 1.123647 1.860222 19 1 0 1.776459 1.051418 2.321815 20 1 0 0.064447 -1.240215 1.831968 21 1 0 1.752323 -1.228471 2.278682 22 1 0 3.021032 -1.299154 -1.299908 23 1 0 3.077031 1.183075 -1.252206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435133 0.000000 3 C 2.324903 1.433901 0.000000 4 C 2.334688 2.347762 1.476481 0.000000 5 C 1.475622 2.347756 2.334289 1.407006 0.000000 6 H 3.333392 3.326117 2.214750 1.078295 2.216734 7 H 2.213271 3.325151 3.332519 2.219007 1.078225 8 O 1.222640 2.319555 3.482782 3.533340 2.458631 9 O 3.483172 2.319225 1.222570 2.458442 3.532434 10 C 2.916771 3.746267 3.868397 3.025255 2.297249 11 C 3.833912 3.711413 2.898039 2.283708 3.010160 12 H 4.521768 4.120538 3.024934 2.660760 3.734484 13 H 3.057483 4.168241 4.559470 3.747431 2.673895 14 C 3.877251 4.582215 4.278345 3.115679 2.786164 15 C 4.268916 4.570208 3.868302 2.776315 3.117013 16 C 3.023326 3.351903 3.599176 3.308658 2.946497 17 C 3.551613 3.320773 3.026720 2.943657 3.285916 18 H 3.408580 2.759222 2.526304 2.987754 3.482945 19 H 4.615476 4.338136 4.022028 3.970391 4.350203 20 H 2.532249 2.823000 3.488237 3.526227 2.997783 21 H 4.031052 4.376753 4.660937 4.367494 3.977422 22 H 4.554623 5.432936 5.143612 3.845194 3.370718 23 H 5.137344 5.415638 4.534197 3.355444 3.850015 6 7 8 9 10 6 H 0.000000 7 H 2.669717 0.000000 8 O 4.501571 2.835663 0.000000 9 O 2.835530 4.499379 4.574974 0.000000 10 C 3.716769 2.542716 3.401580 4.928258 0.000000 11 C 2.546702 3.712928 4.888473 3.392739 2.743917 12 H 2.632072 4.467687 5.657479 3.128648 3.821629 13 H 4.464698 2.618593 3.157553 5.700220 1.086839 14 C 3.412635 2.822296 4.560712 5.219503 1.395922 15 C 2.812547 3.424824 5.208981 4.552462 2.408724 16 C 4.164883 3.611583 3.524329 4.466257 1.519084 17 C 3.623990 4.144210 4.402702 3.551251 2.567621 18 H 3.750189 4.487249 4.278887 2.833383 3.338743 19 H 4.530480 5.149308 5.388978 4.357167 3.278468 20 H 4.528102 3.735495 2.796868 4.378492 2.165149 21 H 5.160892 4.522427 4.348353 5.450896 2.113754 22 H 3.972815 3.049794 5.118337 6.118686 2.158169 23 H 3.031445 3.995702 6.115619 5.091429 3.386778 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 3.820374 4.890404 0.000000 14 C 2.411177 3.394995 2.154443 0.000000 15 C 1.399335 2.157298 3.392509 1.404747 0.000000 16 C 2.569504 3.549414 2.224079 2.515305 2.919395 17 C 1.519914 2.223937 3.546955 2.921725 2.518241 18 H 2.166936 2.511361 4.218172 3.859224 3.405025 19 H 2.113787 2.581557 4.228710 3.462647 2.960504 20 H 3.348180 4.231667 2.504055 3.402960 3.862977 21 H 3.271355 4.219127 2.591434 2.951123 3.448216 22 H 3.388611 4.281883 2.485415 1.086516 2.160427 23 H 2.160394 2.487429 4.280059 2.161078 1.086426 16 17 18 19 20 16 C 0.000000 17 C 1.562986 0.000000 18 H 2.211001 1.093480 0.000000 19 H 2.184541 1.098725 1.744941 0.000000 20 H 1.093548 2.212123 2.364231 2.902158 0.000000 21 H 1.098864 2.184247 2.907495 2.280425 1.746029 22 H 3.485814 4.006505 4.941326 4.493443 4.307379 23 H 4.003771 3.488395 4.310671 3.805582 4.945718 21 22 23 21 H 0.000000 22 H 3.797489 0.000000 23 H 4.476335 2.483318 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.458776 1.177327 -0.209020 2 8 0 2.047965 0.026543 0.414004 3 6 0 1.498235 -1.147221 -0.199306 4 6 0 0.423843 -0.710175 -1.112907 5 6 0 0.405500 0.696668 -1.123917 6 1 0 0.131364 -1.349993 -1.930105 7 1 0 0.097720 1.319449 -1.948530 8 8 0 1.826616 2.309629 0.069252 9 8 0 1.905488 -2.264641 0.083880 10 6 0 -1.438421 1.355575 0.077395 11 6 0 -1.371534 -1.387104 0.125525 12 1 0 -1.216776 -2.459433 0.039530 13 1 0 -1.326367 2.428892 -0.051653 14 6 0 -2.349631 0.651563 -0.711695 15 6 0 -2.319049 -0.752607 -0.685505 16 6 0 -1.049287 0.799280 1.436338 17 6 0 -1.002851 -0.762815 1.461367 18 1 0 -0.033057 -1.128474 1.809924 19 1 0 -1.735642 -1.132055 2.192036 20 1 0 -0.106880 1.234420 1.780389 21 1 0 -1.811639 1.146667 2.147424 22 1 0 -2.912905 1.163808 -1.486836 23 1 0 -2.859857 -1.318481 -1.438920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1705943 0.8587994 0.6547951 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7910534146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490963489 A.U. after 13 cycles Convg = 0.6331D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012174 0.000256566 -0.000185238 2 8 -0.000345443 0.000075493 -0.000060552 3 6 0.000038517 -0.000027094 0.000011342 4 6 -0.000128384 -0.000210801 0.000160770 5 6 -0.000237477 -0.000666511 0.000079983 6 1 0.000051490 0.000048032 -0.000015920 7 1 0.000101476 0.000249119 -0.000186743 8 8 0.000092723 -0.000041512 0.000092418 9 8 0.000084616 0.000032606 0.000138832 10 6 -0.000949153 -0.000257814 0.000730097 11 6 0.000667517 -0.000937173 -0.000362575 12 1 0.000081843 0.000042612 -0.000058571 13 1 0.000096953 -0.000056255 0.000085861 14 6 0.001084208 0.000610627 -0.000785931 15 6 -0.000319524 0.000722782 0.000526026 16 6 -0.000047477 -0.000004250 -0.000015918 17 6 -0.000070433 0.000152280 -0.000048070 18 1 -0.000037420 0.000009306 0.000011430 19 1 0.000055697 -0.000055882 -0.000001838 20 1 -0.000013390 0.000098679 0.000003489 21 1 -0.000031087 -0.000048673 0.000004234 22 1 -0.000098341 0.000022768 -0.000065893 23 1 -0.000064736 -0.000014906 -0.000057232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084208 RMS 0.000321120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001233715 RMS 0.000138964 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 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 Eigenvalues --- -0.03193 0.00051 0.00151 0.00429 0.00834 Eigenvalues --- 0.01145 0.01297 0.01408 0.01579 0.01985 Eigenvalues --- 0.02102 0.02271 0.02465 0.02889 0.03009 Eigenvalues --- 0.03274 0.03311 0.03726 0.03946 0.04053 Eigenvalues --- 0.04270 0.04347 0.04399 0.05486 0.06186 Eigenvalues --- 0.06511 0.07182 0.07204 0.08179 0.08436 Eigenvalues --- 0.09368 0.10495 0.10796 0.11246 0.11295 Eigenvalues --- 0.13544 0.15332 0.17798 0.18483 0.21662 Eigenvalues --- 0.22250 0.22471 0.23497 0.24441 0.25103 Eigenvalues --- 0.27879 0.28567 0.28704 0.28977 0.29297 Eigenvalues --- 0.29342 0.29471 0.29521 0.29843 0.30248 Eigenvalues --- 0.30578 0.33225 0.34803 0.34896 0.40190 Eigenvalues --- 0.54392 0.83961 0.849511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00333 -0.00865 0.00138 -0.00354 -0.00637 R6 R7 R8 R9 R10 1 0.00233 -0.07809 -0.00224 0.44921 0.23044 R11 R12 R13 R14 R15 1 -0.00150 0.57962 0.00182 -0.06452 0.00021 R16 R17 R18 R19 R20 1 -0.01698 -0.06034 -0.00732 0.05630 -0.00049 R21 R22 R23 R24 R25 1 0.00025 0.00779 -0.00110 0.00195 -0.00167 R26 A1 A2 A3 A4 1 0.00199 -0.00864 0.00122 0.00768 -0.01050 A5 A6 A7 A8 A9 1 -0.00287 0.00152 0.00121 0.00785 0.01446 A10 A11 A12 A13 A14 1 -0.03324 -0.02205 0.04052 -0.01773 -0.03564 A15 A16 A17 A18 A19 1 -0.06883 -0.05654 0.01694 0.00507 -0.04738 A20 A21 A22 A23 A24 1 0.05039 -0.01882 -0.07665 -0.01936 -0.07139 A25 A26 A27 A28 A29 1 -0.04995 0.01425 0.00740 0.03877 -0.04811 A30 A31 A32 A33 A34 1 -0.01975 0.01529 0.01663 0.04008 0.01819 A35 A36 A37 A38 A39 1 -0.00469 -0.01928 0.01425 -0.00491 -0.01512 A40 A41 A42 A43 A44 1 0.01446 0.00639 -0.00850 0.00147 -0.01064 A45 A46 A47 A48 A49 1 -0.00552 0.01079 0.00404 -0.00437 0.00212 A50 A51 D1 D2 D3 1 -0.00738 -0.00711 -0.02670 -0.01690 0.02500 D4 D5 D6 D7 D8 1 -0.12591 -0.01015 0.01405 -0.13686 -0.02109 D9 D10 D11 D12 D13 1 0.01761 0.02272 -0.00062 0.12665 0.03000 D14 D15 D16 D17 D18 1 0.04554 -0.00640 0.12087 0.02422 0.03976 D19 D20 D21 D22 D23 1 -0.01471 0.13257 0.03990 -0.14227 0.00500 D24 D25 D26 D27 D28 1 -0.08766 -0.05646 0.09082 -0.00185 -0.05911 D29 D30 D31 D32 D33 1 0.08816 -0.00450 0.00803 -0.01778 0.01746 D34 D35 D36 D37 D38 1 -0.00835 0.00620 -0.01961 0.00274 -0.00144 D39 D40 D41 D42 D43 1 0.01219 -0.00314 -0.00732 0.00630 0.01623 D44 D45 D46 D47 D48 1 0.01206 0.02568 0.03098 0.06134 -0.03197 D49 D50 D51 D52 D53 1 -0.00160 0.12323 0.15359 -0.02165 -0.00337 D54 D55 D56 D57 D58 1 -0.01141 0.02571 0.04399 0.03595 -0.12521 D59 D60 D61 D62 D63 1 -0.10694 -0.11498 -0.07658 -0.10594 0.06437 D64 D65 D66 D67 D68 1 0.03501 -0.11935 -0.14871 0.04783 0.03335 D69 D70 D71 D72 D73 1 0.04216 -0.07111 -0.08559 -0.07678 0.10528 D74 D75 D76 D77 D78 1 0.09079 0.09960 0.00361 0.03145 -0.02462 D79 D80 D81 D82 D83 1 0.00321 0.01228 0.02790 0.01598 -0.00883 D84 D85 D86 D87 D88 1 0.00679 -0.00513 0.00355 0.01916 0.00725 RFO step: Lambda0=5.012000511D-08 Lambda=-4.31231648D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01308640 RMS(Int)= 0.00007090 Iteration 2 RMS(Cart)= 0.00009365 RMS(Int)= 0.00002043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71201 0.00011 0.00000 0.00055 0.00055 2.71256 R2 2.78852 -0.00005 0.00000 -0.00110 -0.00111 2.78742 R3 2.31046 0.00003 0.00000 0.00004 0.00004 2.31049 R4 2.70968 0.00001 0.00000 -0.00026 -0.00026 2.70942 R5 2.79014 0.00008 0.00000 0.00047 0.00047 2.79062 R6 2.31032 0.00003 0.00000 0.00008 0.00008 2.31040 R7 2.65886 0.00001 0.00000 0.00088 0.00086 2.65971 R8 2.03768 0.00006 0.00000 0.00024 0.00024 2.03792 R9 4.31558 0.00013 0.00000 -0.00574 -0.00578 4.30980 R10 5.02811 0.00007 0.00000 -0.00695 -0.00694 5.02117 R11 2.03755 0.00003 0.00000 -0.00012 -0.00012 2.03743 R12 4.34117 0.00007 0.00000 0.00345 0.00345 4.34462 R13 2.05383 0.00003 0.00000 0.00023 0.00023 2.05405 R14 2.63791 0.00123 0.00000 0.00549 0.00550 2.64341 R15 2.87065 -0.00006 0.00000 -0.00028 -0.00028 2.87037 R16 2.05384 -0.00004 0.00000 0.00000 0.00002 2.05386 R17 2.64436 -0.00073 0.00000 -0.00370 -0.00368 2.64068 R18 2.87222 -0.00004 0.00000 -0.00066 -0.00067 2.87155 R19 2.65459 -0.00008 0.00000 -0.00029 -0.00026 2.65433 R20 2.05322 -0.00002 0.00000 -0.00021 -0.00021 2.05301 R21 2.05305 -0.00001 0.00000 0.00000 0.00000 2.05305 R22 2.95362 -0.00012 0.00000 -0.00012 -0.00014 2.95348 R23 2.06651 -0.00002 0.00000 -0.00003 -0.00003 2.06648 R24 2.07655 0.00000 0.00000 -0.00004 -0.00004 2.07652 R25 2.06638 0.00004 0.00000 0.00014 0.00014 2.06652 R26 2.07629 0.00002 0.00000 0.00012 0.00012 2.07641 A1 1.87654 0.00011 0.00000 0.00059 0.00058 1.87713 A2 2.11799 -0.00002 0.00000 -0.00039 -0.00038 2.11761 A3 2.28833 -0.00009 0.00000 -0.00025 -0.00024 2.28808 A4 1.88948 -0.00012 0.00000 -0.00014 -0.00014 1.88933 A5 1.87689 0.00007 0.00000 0.00028 0.00027 1.87716 A6 2.11928 -0.00004 0.00000 -0.00005 -0.00005 2.11923 A7 2.28666 -0.00003 0.00000 -0.00023 -0.00023 2.28643 A8 1.88630 -0.00002 0.00000 0.00000 -0.00001 1.88629 A9 2.08366 -0.00002 0.00000 -0.00113 -0.00112 2.08254 A10 1.72013 0.00005 0.00000 0.00439 0.00439 1.72452 A11 1.55687 0.00003 0.00000 0.00803 0.00803 1.56490 A12 2.19423 0.00004 0.00000 -0.00012 -0.00011 2.19412 A13 1.86542 0.00006 0.00000 0.00504 0.00500 1.87042 A14 2.28194 0.00005 0.00000 0.00572 0.00563 2.28757 A15 1.59266 -0.00011 0.00000 -0.00626 -0.00624 1.58642 A16 1.33965 -0.00008 0.00000 -0.01063 -0.01060 1.32905 A17 1.88761 -0.00003 0.00000 -0.00022 -0.00021 1.88740 A18 2.08264 0.00013 0.00000 0.00459 0.00458 2.08722 A19 1.72670 0.00007 0.00000 -0.00113 -0.00111 1.72560 A20 2.19844 -0.00012 0.00000 -0.00334 -0.00334 2.19510 A21 1.86833 -0.00015 0.00000 -0.00595 -0.00603 1.86230 A22 1.57594 0.00013 0.00000 0.00508 0.00510 1.58104 A23 1.70965 -0.00003 0.00000 0.00070 0.00072 1.71037 A24 1.65459 0.00001 0.00000 -0.00161 -0.00162 1.65296 A25 1.72861 0.00004 0.00000 -0.00118 -0.00119 1.72742 A26 2.09237 0.00004 0.00000 -0.00157 -0.00155 2.09081 A27 2.02802 -0.00001 0.00000 -0.00032 -0.00032 2.02770 A28 2.08084 -0.00004 0.00000 0.00278 0.00277 2.08361 A29 1.65452 0.00016 0.00000 0.00393 0.00391 1.65842 A30 1.73571 -0.00013 0.00000 0.00021 0.00020 1.73591 A31 2.09201 -0.00020 0.00000 -0.00173 -0.00170 2.09030 A32 2.02668 -0.00011 0.00000 -0.00094 -0.00095 2.02573 A33 2.07990 0.00030 0.00000 0.00126 0.00124 2.08114 A34 2.07074 -0.00027 0.00000 -0.00100 -0.00103 2.06971 A35 2.09893 0.00011 0.00000 -0.00141 -0.00140 2.09753 A36 2.08961 0.00015 0.00000 0.00151 0.00152 2.09113 A37 2.07007 0.00007 0.00000 -0.00123 -0.00125 2.06882 A38 2.09765 -0.00003 0.00000 0.00092 0.00093 2.09858 A39 2.09079 -0.00004 0.00000 -0.00013 -0.00013 2.09067 A40 1.96918 -0.00010 0.00000 -0.00021 -0.00026 1.96892 A41 1.93531 0.00004 0.00000 0.00058 0.00059 1.93590 A42 1.86023 0.00006 0.00000 0.00086 0.00088 1.86111 A43 1.94663 0.00003 0.00000 -0.00055 -0.00054 1.94609 A44 1.90308 -0.00001 0.00000 0.00048 0.00050 1.90358 A45 1.84262 -0.00002 0.00000 -0.00115 -0.00116 1.84146 A46 1.97059 0.00005 0.00000 -0.00125 -0.00131 1.96927 A47 1.93685 0.00003 0.00000 0.00006 0.00009 1.93694 A48 1.85945 -0.00005 0.00000 -0.00021 -0.00020 1.85925 A49 1.94514 -0.00005 0.00000 0.00050 0.00050 1.94564 A50 1.90361 -0.00001 0.00000 -0.00039 -0.00035 1.90326 A51 1.84123 0.00003 0.00000 0.00143 0.00142 1.84265 D1 0.11341 -0.00007 0.00000 -0.00131 -0.00132 0.11208 D2 -3.05253 -0.00010 0.00000 -0.00296 -0.00299 -3.05552 D3 -0.06418 0.00003 0.00000 -0.00339 -0.00338 -0.06756 D4 -2.73898 0.00011 0.00000 -0.00420 -0.00420 -2.74318 D5 1.87900 -0.00011 0.00000 -0.01043 -0.01049 1.86851 D6 3.10501 0.00007 0.00000 -0.00152 -0.00150 3.10351 D7 0.43021 0.00015 0.00000 -0.00232 -0.00232 0.42790 D8 -1.23500 -0.00007 0.00000 -0.00856 -0.00861 -1.24361 D9 -0.11875 0.00008 0.00000 0.00535 0.00536 -0.11339 D10 3.04866 0.00006 0.00000 0.00536 0.00538 3.05405 D11 0.07874 -0.00006 0.00000 -0.00747 -0.00747 0.07127 D12 2.74389 -0.00004 0.00000 -0.00976 -0.00976 2.73414 D13 -1.85818 -0.00014 0.00000 -0.01474 -0.01472 -1.87290 D14 -2.24270 -0.00011 0.00000 -0.01718 -0.01714 -2.25985 D15 -3.09206 -0.00002 0.00000 -0.00748 -0.00749 -3.09955 D16 -0.42690 -0.00001 0.00000 -0.00977 -0.00977 -0.43668 D17 1.25421 -0.00011 0.00000 -0.01475 -0.01474 1.23947 D18 0.86968 -0.00008 0.00000 -0.01719 -0.01716 0.85252 D19 -0.00884 0.00002 0.00000 0.00663 0.00663 -0.00221 D20 2.62669 0.00002 0.00000 0.01029 0.01028 2.63698 D21 -1.85453 0.00002 0.00000 0.01054 0.01052 -1.84401 D22 -2.63580 0.00002 0.00000 0.00945 0.00944 -2.62636 D23 -0.00028 0.00002 0.00000 0.01311 0.01310 0.01282 D24 1.80169 0.00002 0.00000 0.01336 0.01334 1.81502 D25 1.82768 0.00009 0.00000 0.01370 0.01369 1.84136 D26 -1.81998 0.00010 0.00000 0.01735 0.01735 -1.80264 D27 -0.01802 0.00009 0.00000 0.01761 0.01759 -0.00043 D28 1.82693 0.00006 0.00000 0.02145 0.02149 1.84841 D29 -1.82073 0.00007 0.00000 0.02510 0.02515 -1.79559 D30 -0.01877 0.00006 0.00000 0.02536 0.02539 0.00662 D31 2.98352 0.00025 0.00000 -0.01028 -0.01029 2.97324 D32 0.87777 -0.00008 0.00000 -0.01257 -0.01256 0.86521 D33 1.02987 0.00023 0.00000 -0.01341 -0.01343 1.01643 D34 -1.07589 -0.00010 0.00000 -0.01571 -0.01571 -1.09159 D35 -1.20572 0.00021 0.00000 -0.01210 -0.01212 -1.21783 D36 2.97171 -0.00011 0.00000 -0.01439 -0.01439 2.95732 D37 1.21244 0.00006 0.00000 -0.01111 -0.01111 1.20133 D38 -2.95708 0.00010 0.00000 -0.01294 -0.01292 -2.97000 D39 -0.85172 0.00007 0.00000 -0.01067 -0.01067 -0.86240 D40 -3.11225 0.00002 0.00000 -0.01356 -0.01354 -3.12579 D41 -0.99859 0.00006 0.00000 -0.01538 -0.01534 -1.01394 D42 1.10677 0.00002 0.00000 -0.01312 -0.01310 1.09367 D43 -0.87805 -0.00010 0.00000 -0.01661 -0.01661 -0.89466 D44 1.23562 -0.00006 0.00000 -0.01843 -0.01842 1.21720 D45 -2.94221 -0.00009 0.00000 -0.01617 -0.01617 -2.95838 D46 1.17824 0.00007 0.00000 0.00070 0.00068 1.17892 D47 -1.72959 0.00010 0.00000 0.00478 0.00477 -1.72482 D48 2.95904 0.00004 0.00000 0.00022 0.00022 2.95926 D49 0.05121 0.00007 0.00000 0.00431 0.00431 0.05552 D50 -0.62226 0.00003 0.00000 0.00242 0.00243 -0.61983 D51 2.75309 0.00006 0.00000 0.00651 0.00652 2.75961 D52 -1.16047 -0.00009 0.00000 -0.01400 -0.01397 -1.17444 D53 1.03747 -0.00010 0.00000 -0.01443 -0.01442 1.02305 D54 3.03453 -0.00006 0.00000 -0.01504 -0.01501 3.01951 D55 -2.96796 -0.00007 0.00000 -0.01408 -0.01406 -2.98202 D56 -0.77002 -0.00008 0.00000 -0.01451 -0.01452 -0.78453 D57 1.22704 -0.00004 0.00000 -0.01511 -0.01511 1.21193 D58 0.59754 -0.00007 0.00000 -0.01586 -0.01585 0.58169 D59 2.79548 -0.00008 0.00000 -0.01629 -0.01631 2.77918 D60 -1.49064 -0.00004 0.00000 -0.01689 -0.01690 -1.50754 D61 -1.18485 0.00001 0.00000 -0.00008 -0.00007 -1.18492 D62 1.71950 -0.00002 0.00000 -0.00223 -0.00222 1.71728 D63 -2.96458 -0.00003 0.00000 -0.00096 -0.00096 -2.96554 D64 -0.06022 -0.00006 0.00000 -0.00311 -0.00311 -0.06333 D65 0.62369 0.00002 0.00000 0.00278 0.00277 0.62646 D66 -2.75514 -0.00001 0.00000 0.00063 0.00062 -2.75452 D67 1.18078 0.00007 0.00000 -0.01145 -0.01149 1.16929 D68 -1.01750 0.00007 0.00000 -0.01118 -0.01120 -1.02871 D69 -3.01325 0.00006 0.00000 -0.01279 -0.01282 -3.02607 D70 2.99082 -0.00005 0.00000 -0.01272 -0.01275 2.97807 D71 0.79254 -0.00004 0.00000 -0.01246 -0.01246 0.78008 D72 -1.20321 -0.00006 0.00000 -0.01406 -0.01407 -1.21729 D73 -0.58116 -0.00012 0.00000 -0.01655 -0.01656 -0.59772 D74 -2.77944 -0.00012 0.00000 -0.01629 -0.01628 -2.79572 D75 1.50799 -0.00014 0.00000 -0.01789 -0.01789 1.49010 D76 -0.00567 0.00002 0.00000 0.00439 0.00440 -0.00128 D77 -2.91098 0.00004 0.00000 0.00638 0.00639 -2.90459 D78 2.90343 -0.00002 0.00000 -0.00007 -0.00007 2.90336 D79 -0.00188 0.00001 0.00000 0.00192 0.00192 0.00004 D80 -0.01087 -0.00006 0.00000 0.02027 0.02025 0.00938 D81 2.18295 -0.00002 0.00000 0.01976 0.01974 2.20269 D82 -2.07441 -0.00002 0.00000 0.02156 0.02154 -2.05286 D83 -2.20271 -0.00006 0.00000 0.02009 0.02010 -2.18262 D84 -0.00889 -0.00002 0.00000 0.01959 0.01959 0.01069 D85 2.01694 -0.00002 0.00000 0.02138 0.02139 2.03833 D86 2.05240 -0.00005 0.00000 0.02153 0.02152 2.07393 D87 -2.03696 -0.00001 0.00000 0.02102 0.02101 -2.01595 D88 -0.01113 -0.00002 0.00000 0.02282 0.02281 0.01169 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.058592 0.001800 NO RMS Displacement 0.013088 0.001200 NO Predicted change in Energy=-2.188643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403125 -1.126846 -0.243426 2 8 0 -1.971654 0.042711 0.364323 3 6 0 -1.338807 1.196841 -0.204155 4 6 0 -0.243819 0.721495 -1.073512 5 6 0 -0.284921 -0.685151 -1.097977 6 1 0 0.109864 1.354917 -1.871435 7 1 0 0.041987 -1.311119 -1.912675 8 8 0 -1.833586 -2.244387 0.002948 9 8 0 -1.705946 2.328584 0.077180 10 6 0 1.464765 -1.419957 0.199868 11 6 0 1.525746 1.320577 0.234577 12 1 0 1.424260 2.398299 0.137258 13 1 0 1.311396 -2.488143 0.069735 14 6 0 2.446831 -0.762503 -0.548491 15 6 0 2.478297 0.641632 -0.529862 16 6 0 1.030641 -0.838291 1.534171 17 6 0 1.072438 0.723902 1.556529 18 1 0 0.112731 1.145687 1.867853 19 1 0 1.798429 1.052431 2.313062 20 1 0 0.046493 -1.217118 1.823580 21 1 0 1.728568 -1.226896 2.288720 22 1 0 3.019791 -1.305756 -1.294726 23 1 0 3.075584 1.177845 -1.262011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435426 0.000000 3 C 2.324909 1.433764 0.000000 4 C 2.334394 2.348090 1.476731 0.000000 5 C 1.475037 2.348015 2.334842 1.407459 0.000000 6 H 3.331471 3.324638 2.214376 1.078423 2.217199 7 H 2.215558 3.327510 3.333991 2.217521 1.078163 8 O 1.222660 2.319585 3.482780 3.533070 2.457971 9 O 3.483458 2.319108 1.222612 2.458585 3.533115 10 C 2.916714 3.738371 3.856279 3.021022 2.299074 11 C 3.846641 3.725799 2.900597 2.280648 3.012832 12 H 4.534940 4.139153 3.032261 2.657090 3.735609 13 H 3.052839 4.155770 4.547274 3.745329 2.676296 14 C 3.879171 4.583078 4.276523 3.117290 2.787541 15 C 4.274927 4.578246 3.870999 2.777022 3.117448 16 C 3.027595 3.340432 3.574609 3.295026 2.946584 17 C 3.576802 3.339441 3.022876 2.941029 3.297613 18 H 3.452495 2.796752 2.530375 2.993108 3.508026 19 H 4.640563 4.362413 4.024859 3.968524 4.358294 20 H 2.526273 2.790971 3.443540 3.497948 2.988029 21 H 4.028558 4.359685 4.636564 4.357883 3.977102 22 H 4.549662 5.430040 5.142929 3.848355 3.368231 23 H 5.138867 5.422924 4.539413 3.355924 3.845862 6 7 8 9 10 6 H 0.000000 7 H 2.667219 0.000000 8 O 4.499478 2.838728 0.000000 9 O 2.835894 4.501358 4.575354 0.000000 10 C 3.718330 2.549310 3.405523 4.911214 0.000000 11 C 2.537949 3.706488 4.903849 3.388906 2.741432 12 H 2.617467 4.457879 5.673283 3.131559 3.818984 13 H 4.470004 2.631869 3.155121 5.683772 1.086959 14 C 3.419804 2.818732 4.563117 5.214579 1.398835 15 C 2.813906 3.414823 5.215873 4.552164 2.410374 16 C 4.154052 3.616870 3.539145 4.431798 1.518935 17 C 3.616028 4.151928 4.435012 3.533114 2.567212 18 H 3.745138 4.509245 4.331123 2.813067 3.345549 19 H 4.522473 5.150564 5.421916 4.348377 3.269498 20 H 4.502500 3.737439 2.811526 4.323535 2.165428 21 H 5.156826 4.528065 4.353043 5.415555 2.114277 22 H 3.984902 3.041251 5.110798 6.117446 2.159851 23 H 3.032861 3.977564 6.116514 5.097123 3.388274 11 12 13 14 15 11 C 0.000000 12 H 1.086856 0.000000 13 H 3.818307 4.888212 0.000000 14 C 2.408488 3.392134 2.156212 0.000000 15 C 1.397386 2.154512 3.393622 1.404611 0.000000 16 C 2.568032 3.547086 2.223828 2.519686 2.923374 17 C 1.519561 2.222996 3.547519 2.920524 2.517188 18 H 2.166746 2.506812 4.227854 3.863667 3.405732 19 H 2.113376 2.585631 4.219642 3.450057 2.951811 20 H 3.339613 4.220564 2.508277 3.405145 3.860998 21 H 3.278759 4.226515 2.586247 2.963331 3.463798 22 H 3.386527 4.279757 2.485641 1.086405 2.161146 23 H 2.159201 2.484821 4.280815 2.160877 1.086425 16 17 18 19 20 16 C 0.000000 17 C 1.562912 0.000000 18 H 2.211351 1.093555 0.000000 19 H 2.184262 1.098789 1.745991 0.000000 20 H 1.093532 2.211659 2.364147 2.908560 0.000000 21 H 1.098845 2.184542 2.901243 2.280527 1.745230 22 H 3.489685 4.005166 4.945956 4.479833 4.309546 23 H 4.008146 3.487525 4.309940 3.798421 4.942885 21 22 23 21 H 0.000000 22 H 3.809798 0.000000 23 H 4.494989 2.484443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.480145 1.162927 -0.206910 2 8 0 2.051843 0.000041 0.410588 3 6 0 1.478290 -1.161978 -0.202950 4 6 0 0.412270 -0.703193 -1.116105 5 6 0 0.415589 0.704259 -1.119092 6 1 0 0.113772 -1.333752 -1.938474 7 1 0 0.109815 1.333463 -1.939483 8 8 0 1.867624 2.287801 0.074896 9 8 0 1.863053 -2.287548 0.079590 10 6 0 -1.412283 1.371897 0.105199 11 6 0 -1.399076 -1.369496 0.098975 12 1 0 -1.263432 -2.442494 -0.008413 13 1 0 -1.282588 2.445678 -0.002752 14 6 0 -2.339885 0.699632 -0.697517 15 6 0 -2.333381 -0.704962 -0.699872 16 6 0 -1.024876 0.781990 1.450223 17 6 0 -1.024493 -0.780922 1.448914 18 1 0 -0.069043 -1.181361 1.799095 19 1 0 -1.775582 -1.140321 2.165877 20 1 0 -0.066119 1.182770 1.790771 21 1 0 -1.767661 1.140167 2.176473 22 1 0 -2.892255 1.238493 -1.462234 23 1 0 -2.880874 -1.245920 -1.466640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1708059 0.8583897 0.6545633 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7374031617 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490975000 A.U. after 13 cycles Convg = 0.5772D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016227 -0.000182249 0.000031171 2 8 -0.000062484 0.000002873 -0.000102927 3 6 -0.000103816 -0.000078248 -0.000111904 4 6 -0.000078574 0.000026542 -0.000008450 5 6 0.000275817 0.000367714 0.000096660 6 1 0.000003535 -0.000060679 -0.000020064 7 1 -0.000142084 -0.000080767 -0.000030214 8 8 0.000020703 -0.000012668 0.000056463 9 8 0.000049112 0.000030548 0.000083122 10 6 0.000534959 0.000406479 -0.000637069 11 6 -0.000520473 0.000683714 0.000432941 12 1 0.000019734 0.000091911 0.000019663 13 1 0.000031389 0.000019351 0.000029434 14 6 -0.000695703 -0.000546133 0.000537875 15 6 0.000392658 -0.000565210 -0.000394566 16 6 0.000056473 0.000010778 0.000012107 17 6 0.000139410 -0.000126549 0.000022360 18 1 0.000028296 -0.000006926 -0.000061537 19 1 -0.000044144 0.000018698 0.000023256 20 1 0.000000673 -0.000016865 0.000004647 21 1 0.000038034 0.000011315 -0.000018276 22 1 0.000034204 -0.000000364 0.000013327 23 1 0.000038506 0.000006735 0.000021982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695703 RMS 0.000237730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000885240 RMS 0.000100680 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.03125 -0.00060 0.00195 0.00450 0.00862 Eigenvalues --- 0.01171 0.01262 0.01413 0.01576 0.01980 Eigenvalues --- 0.02106 0.02262 0.02468 0.02894 0.03011 Eigenvalues --- 0.03292 0.03317 0.03748 0.03941 0.04058 Eigenvalues --- 0.04277 0.04343 0.04404 0.05489 0.06168 Eigenvalues --- 0.06532 0.07182 0.07206 0.08181 0.08426 Eigenvalues --- 0.09352 0.10522 0.10789 0.11234 0.11297 Eigenvalues --- 0.13555 0.15334 0.17811 0.18498 0.21673 Eigenvalues --- 0.22267 0.22492 0.23547 0.24604 0.25108 Eigenvalues --- 0.27904 0.28578 0.28705 0.28981 0.29302 Eigenvalues --- 0.29344 0.29474 0.29522 0.29844 0.30254 Eigenvalues --- 0.30592 0.33226 0.34803 0.34897 0.40236 Eigenvalues --- 0.54414 0.83962 0.849531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00330 -0.00907 0.00144 -0.00497 -0.00583 R6 R7 R8 R9 R10 1 0.00228 -0.07763 -0.00203 0.44520 0.22480 R11 R12 R13 R14 R15 1 -0.00180 0.58561 0.00192 -0.04958 -0.00193 R16 R17 R18 R19 R20 1 -0.01675 -0.07315 -0.00602 0.05695 -0.00079 R21 R22 R23 R24 R25 1 0.00027 0.00781 -0.00106 0.00183 -0.00157 R26 A1 A2 A3 A4 1 0.00196 -0.00719 0.00063 0.00683 -0.01091 A5 A6 A7 A8 A9 1 -0.00309 0.00186 0.00114 0.00875 0.01375 A10 A11 A12 A13 A14 1 -0.03679 -0.02756 0.03991 -0.01737 -0.03468 A15 A16 A17 A18 A19 1 -0.06488 -0.05141 0.01522 0.00899 -0.04670 A20 A21 A22 A23 A24 1 0.04792 -0.02019 -0.07551 -0.01792 -0.07244 A25 A26 A27 A28 A29 1 -0.05086 0.01255 0.01042 0.03736 -0.04595 A30 A31 A32 A33 A34 1 -0.02039 0.01368 0.01229 0.04638 0.01661 A35 A36 A37 A38 A39 1 -0.00503 -0.01704 0.01330 -0.00339 -0.01530 A40 A41 A42 A43 A44 1 0.01275 0.00744 -0.00841 0.00196 -0.00996 A45 A46 A47 A48 A49 1 -0.00606 0.01100 0.00477 -0.00555 0.00256 A50 A51 D1 D2 D3 1 -0.00812 -0.00665 -0.02663 -0.01689 0.02530 D4 D5 D6 D7 D8 1 -0.12526 -0.01147 0.01443 -0.13614 -0.02234 D9 D10 D11 D12 D13 1 0.01724 0.02039 -0.00006 0.12560 0.03147 D14 D15 D16 D17 D18 1 0.04752 -0.00361 0.12205 0.02792 0.04396 D19 D20 D21 D22 D23 1 -0.01522 0.13311 0.03982 -0.14110 0.00723 D24 D25 D26 D27 D28 1 -0.08606 -0.06057 0.08776 -0.00553 -0.06695 D29 D30 D31 D32 D33 1 0.08138 -0.01191 0.01499 -0.01752 0.02515 D34 D35 D36 D37 D38 1 -0.00736 0.01287 -0.01964 0.01117 0.00535 D39 D40 D41 D42 D43 1 0.01731 0.00372 -0.00210 0.00987 0.02086 D44 D45 D46 D47 D48 1 0.01504 0.02701 0.02967 0.05768 -0.03240 D49 D50 D51 D52 D53 1 -0.00438 0.12427 0.15229 -0.01909 -0.00066 D54 D55 D56 D57 D58 1 -0.00876 0.02623 0.04466 0.03656 -0.12513 D59 D60 D61 D62 D63 1 -0.10670 -0.11480 -0.07906 -0.10645 0.06207 D64 D65 D66 D67 D68 1 0.03468 -0.11980 -0.14719 0.05279 0.03700 D69 D70 D71 D72 D73 1 0.04557 -0.06895 -0.08474 -0.07618 0.10629 D74 D75 D76 D77 D78 1 0.09050 0.09906 0.00325 0.02885 -0.02301 D79 D80 D81 D82 D83 1 0.00260 0.00811 0.02520 0.01362 -0.01343 D84 D85 D86 D87 D88 1 0.00366 -0.00792 -0.00111 0.01598 0.00440 RFO step: Lambda0=6.556215686D-08 Lambda=-6.02448894D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.002 Iteration 1 RMS(Cart)= 0.02073964 RMS(Int)= 0.00028961 Iteration 2 RMS(Cart)= 0.00032309 RMS(Int)= 0.00010359 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71256 0.00000 0.00000 -0.00614 -0.00619 2.70637 R2 2.78742 0.00008 0.00000 0.00713 0.00714 2.79456 R3 2.31049 0.00001 0.00000 -0.00011 -0.00011 2.31038 R4 2.70942 0.00001 0.00000 0.00532 0.00527 2.71469 R5 2.79062 0.00000 0.00000 -0.00646 -0.00644 2.78418 R6 2.31040 0.00003 0.00000 -0.00004 -0.00004 2.31036 R7 2.65971 -0.00003 0.00000 0.00251 0.00250 2.66221 R8 2.03792 -0.00002 0.00000 -0.00041 -0.00041 2.03751 R9 4.30980 0.00002 0.00000 0.07416 0.07411 4.38392 R10 5.02117 0.00007 0.00000 0.08124 0.08124 5.10242 R11 2.03743 0.00003 0.00000 0.00047 0.00047 2.03791 R12 4.34462 0.00001 0.00000 -0.06402 -0.06403 4.28059 R13 2.05405 -0.00003 0.00000 0.00017 0.00017 2.05423 R14 2.64341 -0.00089 0.00000 0.01290 0.01299 2.65641 R15 2.87037 0.00004 0.00000 0.00072 0.00070 2.87107 R16 2.05386 0.00006 0.00000 -0.00011 -0.00009 2.05377 R17 2.64068 0.00066 0.00000 -0.01263 -0.01252 2.62816 R18 2.87155 -0.00005 0.00000 -0.00127 -0.00135 2.87020 R19 2.65433 0.00002 0.00000 0.00068 0.00088 2.65521 R20 2.05301 0.00001 0.00000 -0.00019 -0.00019 2.05282 R21 2.05305 0.00001 0.00000 0.00005 0.00005 2.05309 R22 2.95348 0.00001 0.00000 -0.00049 -0.00062 2.95285 R23 2.06648 0.00001 0.00000 -0.00017 -0.00017 2.06631 R24 2.07652 0.00001 0.00000 -0.00035 -0.00035 2.07616 R25 2.06652 -0.00004 0.00000 0.00005 0.00005 2.06657 R26 2.07641 -0.00001 0.00000 0.00031 0.00031 2.07672 A1 1.87713 -0.00004 0.00000 0.00258 0.00261 1.87973 A2 2.11761 0.00001 0.00000 0.00228 0.00227 2.11988 A3 2.28808 0.00003 0.00000 -0.00483 -0.00484 2.28324 A4 1.88933 0.00003 0.00000 -0.00002 -0.00006 1.88927 A5 1.87716 0.00000 0.00000 -0.00121 -0.00117 1.87598 A6 2.11923 0.00000 0.00000 -0.00286 -0.00288 2.11635 A7 2.28643 0.00000 0.00000 0.00416 0.00415 2.29058 A8 1.88629 0.00000 0.00000 0.00514 0.00509 1.89138 A9 2.08254 0.00003 0.00000 0.00113 0.00101 2.08355 A10 1.72452 0.00001 0.00000 -0.00762 -0.00764 1.71688 A11 1.56490 0.00003 0.00000 -0.01036 -0.01041 1.55449 A12 2.19412 -0.00004 0.00000 0.00441 0.00435 2.19847 A13 1.87042 -0.00003 0.00000 -0.01467 -0.01479 1.85563 A14 2.28757 -0.00002 0.00000 -0.02221 -0.02229 2.26528 A15 1.58642 0.00004 0.00000 0.00080 0.00093 1.58734 A16 1.32905 0.00003 0.00000 0.01098 0.01101 1.34006 A17 1.88740 0.00002 0.00000 -0.00642 -0.00644 1.88096 A18 2.08722 -0.00009 0.00000 -0.00028 -0.00058 2.08664 A19 1.72560 0.00001 0.00000 0.00942 0.00945 1.73505 A20 2.19510 0.00006 0.00000 -0.00930 -0.00958 2.18552 A21 1.86230 0.00006 0.00000 0.01343 0.01330 1.87560 A22 1.58104 -0.00006 0.00000 0.00942 0.00962 1.59066 A23 1.71037 0.00002 0.00000 -0.00060 -0.00061 1.70976 A24 1.65296 0.00006 0.00000 0.01245 0.01257 1.66553 A25 1.72742 -0.00003 0.00000 0.01692 0.01698 1.74440 A26 2.09081 -0.00007 0.00000 -0.00400 -0.00402 2.08679 A27 2.02770 -0.00001 0.00000 0.00191 0.00178 2.02948 A28 2.08361 0.00006 0.00000 -0.01021 -0.01057 2.07304 A29 1.65842 -0.00009 0.00000 -0.01254 -0.01244 1.64598 A30 1.73591 0.00008 0.00000 -0.02046 -0.02033 1.71558 A31 2.09030 0.00012 0.00000 0.00155 0.00171 2.09202 A32 2.02573 0.00009 0.00000 -0.00378 -0.00395 2.02178 A33 2.08114 -0.00020 0.00000 0.01336 0.01299 2.09413 A34 2.06971 0.00016 0.00000 -0.00217 -0.00223 2.06749 A35 2.09753 -0.00006 0.00000 0.00077 0.00080 2.09833 A36 2.09113 -0.00009 0.00000 0.00237 0.00240 2.09353 A37 2.06882 -0.00008 0.00000 0.00186 0.00180 2.07062 A38 2.09858 0.00005 0.00000 0.00056 0.00055 2.09913 A39 2.09067 0.00004 0.00000 0.00016 0.00016 2.09083 A40 1.96892 0.00008 0.00000 0.00021 -0.00015 1.96877 A41 1.93590 -0.00001 0.00000 0.00251 0.00264 1.93853 A42 1.86111 -0.00005 0.00000 -0.00475 -0.00464 1.85646 A43 1.94609 -0.00004 0.00000 -0.00144 -0.00134 1.94475 A44 1.90358 0.00000 0.00000 0.00116 0.00126 1.90485 A45 1.84146 0.00002 0.00000 0.00228 0.00223 1.84368 A46 1.96927 -0.00004 0.00000 0.00037 -0.00005 1.96922 A47 1.93694 -0.00004 0.00000 -0.00300 -0.00286 1.93409 A48 1.85925 0.00006 0.00000 0.00366 0.00378 1.86304 A49 1.94564 0.00004 0.00000 0.00194 0.00206 1.94770 A50 1.90326 0.00000 0.00000 -0.00108 -0.00096 1.90230 A51 1.84265 -0.00001 0.00000 -0.00194 -0.00201 1.84064 D1 0.11208 -0.00004 0.00000 0.00250 0.00247 0.11455 D2 -3.05552 -0.00001 0.00000 0.00365 0.00364 -3.05187 D3 -0.06756 0.00004 0.00000 -0.00743 -0.00738 -0.07494 D4 -2.74318 0.00003 0.00000 0.02571 0.02582 -2.71736 D5 1.86851 0.00011 0.00000 0.00923 0.00912 1.87763 D6 3.10351 0.00001 0.00000 -0.00890 -0.00887 3.09464 D7 0.42790 0.00000 0.00000 0.02424 0.02433 0.45223 D8 -1.24361 0.00008 0.00000 0.00776 0.00763 -1.23597 D9 -0.11339 0.00002 0.00000 0.00316 0.00318 -0.11021 D10 3.05405 0.00005 0.00000 -0.00037 -0.00031 3.05374 D11 0.07127 0.00000 0.00000 -0.00785 -0.00787 0.06340 D12 2.73414 -0.00003 0.00000 0.01305 0.01308 2.74722 D13 -1.87290 0.00002 0.00000 0.00980 0.00994 -1.86296 D14 -2.25985 0.00001 0.00000 0.01952 0.01956 -2.24029 D15 -3.09955 -0.00003 0.00000 -0.00401 -0.00406 -3.10361 D16 -0.43668 -0.00006 0.00000 0.01689 0.01689 -0.41979 D17 1.23947 0.00000 0.00000 0.01364 0.01375 1.25321 D18 0.85252 -0.00002 0.00000 0.02336 0.02337 0.87589 D19 -0.00221 -0.00002 0.00000 0.00908 0.00907 0.00686 D20 2.63698 -0.00006 0.00000 -0.02352 -0.02340 2.61358 D21 -1.84401 -0.00006 0.00000 -0.00463 -0.00461 -1.84861 D22 -2.62636 -0.00001 0.00000 -0.01239 -0.01250 -2.63887 D23 0.01282 -0.00005 0.00000 -0.04500 -0.04496 -0.03214 D24 1.81502 -0.00005 0.00000 -0.02610 -0.02617 1.78885 D25 1.84136 -0.00002 0.00000 -0.00365 -0.00376 1.83761 D26 -1.80264 -0.00006 0.00000 -0.03626 -0.03622 -1.83885 D27 -0.00043 -0.00006 0.00000 -0.01736 -0.01743 -0.01786 D28 1.84841 0.00001 0.00000 -0.01392 -0.01374 1.83467 D29 -1.79559 -0.00003 0.00000 -0.04653 -0.04620 -1.84179 D30 0.00662 -0.00003 0.00000 -0.02763 -0.02742 -0.02080 D31 2.97324 -0.00017 0.00000 0.01655 0.01666 2.98990 D32 0.86521 0.00005 0.00000 0.00996 0.01000 0.87521 D33 1.01643 -0.00017 0.00000 0.01829 0.01831 1.03474 D34 -1.09159 0.00005 0.00000 0.01169 0.01165 -1.07994 D35 -1.21783 -0.00013 0.00000 0.01703 0.01705 -1.20078 D36 2.95732 0.00009 0.00000 0.01044 0.01040 2.96772 D37 1.20133 -0.00007 0.00000 0.01853 0.01849 1.21981 D38 -2.97000 -0.00013 0.00000 0.01697 0.01696 -2.95304 D39 -0.86240 -0.00006 0.00000 0.01256 0.01256 -0.84984 D40 -3.12579 -0.00003 0.00000 0.01912 0.01921 -3.10658 D41 -1.01394 -0.00009 0.00000 0.01756 0.01769 -0.99625 D42 1.09367 -0.00002 0.00000 0.01315 0.01328 1.10694 D43 -0.89466 0.00003 0.00000 0.01610 0.01616 -0.87850 D44 1.21720 -0.00003 0.00000 0.01454 0.01463 1.23183 D45 -2.95838 0.00004 0.00000 0.01013 0.01023 -2.94816 D46 1.17892 -0.00002 0.00000 0.01245 0.01243 1.19135 D47 -1.72482 -0.00004 0.00000 0.00753 0.00748 -1.71734 D48 2.95926 0.00003 0.00000 0.01842 0.01842 2.97768 D49 0.05552 0.00001 0.00000 0.01350 0.01347 0.06899 D50 -0.61983 -0.00003 0.00000 -0.01255 -0.01244 -0.63227 D51 2.75961 -0.00005 0.00000 -0.01747 -0.01739 2.74222 D52 -1.17444 0.00002 0.00000 0.01987 0.01997 -1.15447 D53 1.02305 0.00001 0.00000 0.02012 0.02016 1.04321 D54 3.01951 0.00000 0.00000 0.02143 0.02153 3.04104 D55 -2.98202 0.00001 0.00000 0.01083 0.01084 -2.97118 D56 -0.78453 0.00000 0.00000 0.01107 0.01104 -0.77350 D57 1.21193 -0.00001 0.00000 0.01239 0.01240 1.22433 D58 0.58169 0.00008 0.00000 0.04202 0.04200 0.62368 D59 2.77918 0.00008 0.00000 0.04226 0.04219 2.82137 D60 -1.50754 0.00007 0.00000 0.04358 0.04356 -1.46398 D61 -1.18492 0.00002 0.00000 0.01086 0.01088 -1.17404 D62 1.71728 0.00002 0.00000 0.02298 0.02302 1.74030 D63 -2.96554 0.00004 0.00000 0.00904 0.00904 -2.95650 D64 -0.06333 0.00004 0.00000 0.02117 0.02118 -0.04216 D65 0.62646 0.00000 0.00000 -0.01751 -0.01761 0.60885 D66 -2.75452 0.00001 0.00000 -0.00538 -0.00547 -2.75999 D67 1.16929 -0.00005 0.00000 0.02308 0.02296 1.19225 D68 -1.02871 -0.00004 0.00000 0.02260 0.02252 -1.00618 D69 -3.02607 -0.00004 0.00000 0.02436 0.02423 -3.00184 D70 2.97807 0.00002 0.00000 0.01976 0.01973 2.99780 D71 0.78008 0.00003 0.00000 0.01927 0.01929 0.79937 D72 -1.21729 0.00004 0.00000 0.02103 0.02100 -1.19629 D73 -0.59772 0.00007 0.00000 0.04649 0.04655 -0.55117 D74 -2.79572 0.00008 0.00000 0.04600 0.04612 -2.74960 D75 1.49010 0.00008 0.00000 0.04776 0.04782 1.53793 D76 -0.00128 -0.00001 0.00000 0.00225 0.00222 0.00095 D77 -2.90459 -0.00001 0.00000 -0.00987 -0.00991 -2.91450 D78 2.90336 0.00001 0.00000 0.00693 0.00694 2.91030 D79 0.00004 0.00000 0.00000 -0.00519 -0.00520 -0.00515 D80 0.00938 0.00005 0.00000 -0.05854 -0.05853 -0.04916 D81 2.20269 -0.00001 0.00000 -0.06071 -0.06075 2.14193 D82 -2.05286 0.00000 0.00000 -0.06262 -0.06259 -2.11545 D83 -2.18262 0.00004 0.00000 -0.06092 -0.06088 -2.24349 D84 0.01069 -0.00002 0.00000 -0.06309 -0.06309 -0.05240 D85 2.03833 0.00000 0.00000 -0.06500 -0.06493 1.97340 D86 2.07393 0.00004 0.00000 -0.06357 -0.06359 2.01034 D87 -2.01595 -0.00002 0.00000 -0.06574 -0.06581 -2.08176 D88 0.01169 -0.00001 0.00000 -0.06765 -0.06765 -0.05596 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.082161 0.001800 NO RMS Displacement 0.020750 0.001200 NO Predicted change in Energy=-2.806552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407436 -1.119100 -0.222243 2 8 0 -1.972729 0.058185 0.365541 3 6 0 -1.337463 1.204308 -0.223124 4 6 0 -0.249452 0.712729 -1.086414 5 6 0 -0.283504 -0.695642 -1.085006 6 1 0 0.112850 1.336540 -1.887739 7 1 0 0.025609 -1.326073 -1.903529 8 8 0 -1.839752 -2.232748 0.037841 9 8 0 -1.705544 2.339635 0.041971 10 6 0 1.449215 -1.416262 0.183653 11 6 0 1.544954 1.322744 0.251412 12 1 0 1.446105 2.401514 0.164000 13 1 0 1.300317 -2.484618 0.049024 14 6 0 2.442333 -0.755263 -0.559864 15 6 0 2.484894 0.648628 -0.520789 16 6 0 1.042935 -0.845030 1.531584 17 6 0 1.060448 0.717242 1.557364 18 1 0 0.085551 1.126119 1.837209 19 1 0 1.754952 1.054293 2.339516 20 1 0 0.073698 -1.238928 1.849448 21 1 0 1.770896 -1.225522 2.261205 22 1 0 3.013483 -1.294492 -1.310246 23 1 0 3.093603 1.190497 -1.239277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432148 0.000000 3 C 2.324462 1.436554 0.000000 4 C 2.333091 2.346547 1.473325 0.000000 5 C 1.478817 2.350707 2.337409 1.408783 0.000000 6 H 3.333964 3.325823 2.211750 1.078205 2.220640 7 H 2.218824 3.325388 3.329348 2.213605 1.078413 8 O 1.222601 2.318070 3.483354 3.531124 2.458737 9 O 3.481599 2.319720 1.222590 2.457698 3.536267 10 C 2.900605 3.730519 3.846872 3.005185 2.265193 11 C 3.860512 3.739816 2.923617 2.319868 3.033669 12 H 4.548253 4.149727 3.054737 2.700082 3.760843 13 H 3.044692 4.156785 4.543141 3.730151 2.644796 14 C 3.881634 4.583759 4.270851 3.110942 2.776602 15 C 4.285350 4.583078 3.873990 2.792972 3.128807 16 C 3.025779 3.357035 3.597928 3.309197 2.937396 17 C 3.553815 3.324900 3.026111 2.950495 3.283986 18 H 3.392839 2.746417 2.505205 2.971647 3.463286 19 H 4.613777 4.334099 4.019037 3.983880 4.352577 20 H 2.549513 2.841187 3.500904 3.540151 3.005623 21 H 4.034927 4.388186 4.662388 4.364078 3.962128 22 H 4.556209 5.431419 5.133865 3.837418 3.358493 23 H 5.160227 5.433718 4.546108 3.380480 3.871197 6 7 8 9 10 6 H 0.000000 7 H 2.664089 0.000000 8 O 4.501148 2.840871 0.000000 9 O 2.834879 4.496585 4.574355 0.000000 10 C 3.695193 2.528066 3.391933 4.907070 0.000000 11 C 2.574311 3.737434 4.913590 3.412283 2.741516 12 H 2.668590 4.493038 5.682355 3.154618 3.817828 13 H 4.445490 2.603761 3.150174 5.684072 1.087051 14 C 3.400791 2.823441 4.569077 5.210133 1.405710 15 C 2.822830 3.443763 5.226563 4.553678 2.415086 16 C 4.161259 3.614742 3.530852 4.462643 1.519305 17 C 3.626322 4.150158 4.407102 3.546730 2.567111 18 H 3.730987 4.473250 4.269251 2.811321 3.325286 19 H 4.543771 5.163352 5.387415 4.348086 3.293154 20 H 4.538847 3.754297 2.816183 4.386204 2.167572 21 H 5.150439 4.516764 4.358283 5.451696 2.110944 22 H 3.958472 3.046371 5.123627 6.107748 2.166448 23 H 3.053967 4.023300 6.139025 5.098424 3.394692 11 12 13 14 15 11 C 0.000000 12 H 1.086811 0.000000 13 H 3.820577 4.889659 0.000000 14 C 2.404489 3.388464 2.160003 0.000000 15 C 1.390760 2.149565 3.397814 1.405079 0.000000 16 C 2.567120 3.545826 2.225416 2.518040 2.919331 17 C 1.518846 2.219678 3.547469 2.925839 2.520412 18 H 2.164087 2.505468 4.208407 3.852269 3.397794 19 H 2.115738 2.577453 4.239922 3.486171 2.979720 20 H 3.358642 4.239935 2.509555 3.413085 3.872307 21 H 3.253303 4.202279 2.588535 2.937755 3.429537 22 H 3.383086 4.276743 2.489770 1.086303 2.162952 23 H 2.153591 2.479919 4.287431 2.161420 1.086450 16 17 18 19 20 16 C 0.000000 17 C 1.562583 0.000000 18 H 2.212560 1.093580 0.000000 19 H 2.183380 1.098954 1.744813 0.000000 20 H 1.093442 2.210336 2.365108 2.885419 0.000000 21 H 1.098658 2.185053 2.924103 2.281215 1.746484 22 H 3.487273 4.010562 4.933418 4.519011 4.316143 23 H 4.003284 3.489827 4.303172 3.823389 4.956022 21 22 23 21 H 0.000000 22 H 3.782069 0.000000 23 H 4.454220 2.487292 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.480786 -1.158146 -0.201608 2 8 0 -2.052712 0.002933 0.411453 3 6 0 -1.479584 1.166311 -0.206417 4 6 0 -0.418773 0.705596 -1.119164 5 6 0 -0.411110 -0.703162 -1.115765 6 1 0 -0.112639 1.338486 -1.936635 7 1 0 -0.121839 -1.325564 -1.947578 8 8 0 -1.867483 -2.283625 0.078600 9 8 0 -1.868336 2.290729 0.075156 10 6 0 1.399155 -1.370259 0.071258 11 6 0 1.416995 1.370488 0.133697 12 1 0 1.282376 2.445727 0.050655 13 1 0 1.275789 -2.442764 -0.055998 14 6 0 2.336735 -0.681497 -0.717775 15 6 0 2.339580 0.723101 -0.681130 16 6 0 1.039186 -0.809015 1.436437 17 6 0 1.011725 0.753134 1.460920 18 1 0 0.039217 1.133549 1.785623 19 1 0 1.731527 1.111821 2.209873 20 1 0 0.097804 -1.230795 1.799090 21 1 0 1.811149 -1.166659 2.131572 22 1 0 2.888116 -1.204896 -1.493718 23 1 0 2.898012 1.281490 -1.427273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1710297 0.8570466 0.6538235 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4939614153 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490841808 A.U. after 17 cycles Convg = 0.5747D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127115 -0.000734366 -0.000004421 2 8 0.000085283 -0.000306761 -0.000009710 3 6 -0.000235317 -0.000289193 -0.000612955 4 6 -0.000377028 -0.000207511 0.000109258 5 6 0.000320280 0.002437507 0.000133911 6 1 0.000548103 -0.000132033 0.000110144 7 1 -0.000269705 -0.000546383 0.000203712 8 8 0.000036888 -0.000038591 0.000113934 9 8 0.000089970 0.000243367 0.000212447 10 6 0.004079943 0.002506266 -0.003625835 11 6 -0.004096277 0.003280960 0.002886856 12 1 -0.000072248 0.000179416 -0.000268439 13 1 -0.000089166 0.000096429 0.000126810 14 6 -0.003468160 -0.002534749 0.003136187 15 6 0.003398942 -0.003556734 -0.002389376 16 6 -0.000155592 0.000019461 0.000056430 17 6 0.000402946 -0.000405420 0.000006241 18 1 0.000188784 -0.000084997 0.000208150 19 1 0.000050795 0.000110835 -0.000135701 20 1 -0.000165201 -0.000073581 -0.000172624 21 1 -0.000060407 0.000095656 0.000238196 22 1 -0.000127759 0.000007291 -0.000105997 23 1 -0.000212191 -0.000066868 -0.000217218 ------------------------------------------------------------------- Cartesian Forces: Max 0.004096277 RMS 0.001421002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004844947 RMS 0.000587514 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 11 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.03177 -0.00200 0.00137 0.00379 0.00602 Eigenvalues --- 0.01164 0.01307 0.01422 0.01611 0.01978 Eigenvalues --- 0.02143 0.02270 0.02480 0.02900 0.03014 Eigenvalues --- 0.03304 0.03351 0.03761 0.03951 0.04078 Eigenvalues --- 0.04290 0.04341 0.04426 0.05499 0.06161 Eigenvalues --- 0.06545 0.07180 0.07212 0.08181 0.08411 Eigenvalues --- 0.09354 0.10635 0.10822 0.11245 0.11334 Eigenvalues --- 0.13556 0.15337 0.17857 0.18518 0.21677 Eigenvalues --- 0.22292 0.22511 0.23672 0.25086 0.25407 Eigenvalues --- 0.27986 0.28658 0.28745 0.28992 0.29310 Eigenvalues --- 0.29346 0.29482 0.29522 0.29844 0.30256 Eigenvalues --- 0.30606 0.33229 0.34803 0.34903 0.40286 Eigenvalues --- 0.54423 0.83963 0.849541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00370 -0.00902 0.00142 -0.00637 -0.00479 R6 R7 R8 R9 R10 1 0.00215 -0.07307 -0.00204 0.44587 0.23165 R11 R12 R13 R14 R15 1 -0.00228 0.59263 0.00181 -0.03493 -0.00423 R16 R17 R18 R19 R20 1 -0.01685 -0.08973 -0.00475 0.05812 -0.00099 R21 R22 R23 R24 R25 1 0.00057 0.00717 -0.00117 0.00163 -0.00131 R26 A1 A2 A3 A4 1 0.00202 -0.00632 -0.00019 0.00668 -0.00955 A5 A6 A7 A8 A9 1 -0.00191 0.00150 0.00032 0.00795 0.00982 A10 A11 A12 A13 A14 1 -0.03622 -0.02954 0.03871 -0.01694 -0.03416 A15 A16 A17 A18 A19 1 -0.05981 -0.04555 0.01472 0.01541 -0.04719 A20 A21 A22 A23 A24 1 0.04674 -0.02132 -0.07351 -0.01527 -0.07544 A25 A26 A27 A28 A29 1 -0.05389 0.01405 0.01439 0.03768 -0.04336 A30 A31 A32 A33 A34 1 -0.02228 0.01456 0.00341 0.04855 0.01589 A35 A36 A37 A38 A39 1 -0.00477 -0.01529 0.01417 -0.00191 -0.01627 A40 A41 A42 A43 A44 1 0.01268 0.00707 -0.00821 0.00147 -0.00823 A45 A46 A47 A48 A49 1 -0.00703 0.01219 0.00314 -0.00583 0.00361 A50 A51 D1 D2 D3 1 -0.00925 -0.00594 -0.04125 -0.03500 0.03341 D4 D5 D6 D7 D8 1 -0.11533 -0.00483 0.02653 -0.12221 -0.01172 D9 D10 D11 D12 D13 1 0.03252 0.03639 -0.01039 0.10942 0.02066 D14 D15 D16 D17 D18 1 0.03739 -0.01477 0.10503 0.01628 0.03300 D19 D20 D21 D22 D23 1 -0.01374 0.13351 0.04253 -0.13308 0.01417 D24 D25 D26 D27 D28 1 -0.07681 -0.05848 0.08877 -0.00221 -0.06729 D29 D30 D31 D32 D33 1 0.07997 -0.01101 0.01901 -0.01751 0.02873 D34 D35 D36 D37 D38 1 -0.00779 0.01451 -0.02200 0.01656 0.01145 D39 D40 D41 D42 D43 1 0.01945 0.00690 0.00178 0.00979 0.02142 D44 D45 D46 D47 D48 1 0.01631 0.02431 0.02940 0.05146 -0.03075 D49 D50 D51 D52 D53 1 -0.00869 0.12783 0.14989 -0.02413 -0.00664 D54 D55 D56 D57 D58 1 -0.01600 0.01895 0.03644 0.02708 -0.13416 D59 D60 D61 D62 D63 1 -0.11667 -0.12603 -0.08010 -0.10204 0.05606 D64 D65 D66 D67 D68 1 0.03413 -0.12274 -0.14468 0.05073 0.03397 D69 D70 D71 D72 D73 1 0.04264 -0.07046 -0.08722 -0.07854 0.10349 D74 D75 D76 D77 D78 1 0.08673 0.09540 0.00410 0.02404 -0.01647 D79 D80 D81 D82 D83 1 0.00347 0.01373 0.03042 0.01961 -0.00687 D84 D85 D86 D87 D88 1 0.00981 -0.00099 0.00587 0.02256 0.01175 RFO step: Lambda0=2.424940866D-06 Lambda=-2.13955567D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.082 Iteration 1 RMS(Cart)= 0.02244705 RMS(Int)= 0.00029418 Iteration 2 RMS(Cart)= 0.00034687 RMS(Int)= 0.00010815 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70637 -0.00018 0.00000 -0.00576 -0.00578 2.70059 R2 2.79456 0.00004 0.00000 0.00432 0.00429 2.79885 R3 2.31038 0.00005 0.00000 -0.00034 -0.00034 2.31005 R4 2.71469 0.00023 0.00000 0.00778 0.00778 2.72248 R5 2.78418 -0.00015 0.00000 -0.00680 -0.00676 2.77742 R6 2.31036 0.00024 0.00000 0.00003 0.00003 2.31039 R7 2.66221 -0.00070 0.00000 -0.00590 -0.00592 2.65629 R8 2.03751 0.00003 0.00000 -0.00066 -0.00066 2.03686 R9 4.38392 -0.00026 0.00000 0.06254 0.06238 4.44629 R10 5.10242 -0.00014 0.00000 0.06005 0.06015 5.16256 R11 2.03791 0.00009 0.00000 0.00111 0.00111 2.03901 R12 4.28059 0.00009 0.00000 -0.06741 -0.06739 4.21320 R13 2.05423 -0.00010 0.00000 0.00051 0.00051 2.05474 R14 2.65641 -0.00484 0.00000 -0.01515 -0.01514 2.64126 R15 2.87107 0.00059 0.00000 0.00608 0.00609 2.87716 R16 2.05377 0.00028 0.00000 -0.00167 -0.00164 2.05213 R17 2.62816 0.00444 0.00000 0.01668 0.01663 2.64479 R18 2.87020 -0.00034 0.00000 -0.00453 -0.00449 2.86571 R19 2.65521 -0.00045 0.00000 -0.00083 -0.00087 2.65435 R20 2.05282 0.00000 0.00000 0.00013 0.00013 2.05295 R21 2.05309 -0.00001 0.00000 -0.00038 -0.00038 2.05271 R22 2.95285 0.00001 0.00000 0.00059 0.00066 2.95351 R23 2.06631 0.00012 0.00000 -0.00006 -0.00006 2.06624 R24 2.07616 0.00008 0.00000 0.00000 0.00000 2.07616 R25 2.06657 -0.00014 0.00000 -0.00017 -0.00017 2.06639 R26 2.07672 -0.00003 0.00000 0.00021 0.00021 2.07693 A1 1.87973 -0.00015 0.00000 -0.00266 -0.00298 1.87675 A2 2.11988 0.00005 0.00000 0.00490 0.00503 2.12491 A3 2.28324 0.00010 0.00000 -0.00199 -0.00185 2.28139 A4 1.88927 -0.00001 0.00000 -0.00297 -0.00332 1.88595 A5 1.87598 -0.00012 0.00000 -0.00134 -0.00155 1.87443 A6 2.11635 0.00009 0.00000 -0.00240 -0.00232 2.11404 A7 2.29058 0.00002 0.00000 0.00396 0.00404 2.29462 A8 1.89138 0.00009 0.00000 0.00110 0.00102 1.89240 A9 2.08355 0.00022 0.00000 0.00662 0.00657 2.09012 A10 1.71688 -0.00015 0.00000 0.00908 0.00927 1.72615 A11 1.55449 0.00004 0.00000 0.02191 0.02208 1.57657 A12 2.19847 -0.00027 0.00000 0.00537 0.00509 2.20356 A13 1.85563 -0.00008 0.00000 -0.01237 -0.01246 1.84317 A14 2.26528 -0.00001 0.00000 -0.01787 -0.01815 2.24713 A15 1.58734 0.00015 0.00000 -0.02036 -0.02037 1.56697 A16 1.34006 0.00000 0.00000 -0.02465 -0.02469 1.31537 A17 1.88096 0.00020 0.00000 0.00021 0.00003 1.88100 A18 2.08664 -0.00045 0.00000 -0.00887 -0.00881 2.07783 A19 1.73505 -0.00002 0.00000 -0.00724 -0.00709 1.72796 A20 2.18552 0.00034 0.00000 0.00057 0.00056 2.18608 A21 1.87560 0.00024 0.00000 0.01339 0.01323 1.88882 A22 1.59066 -0.00041 0.00000 0.00702 0.00698 1.59764 A23 1.70976 0.00006 0.00000 -0.00914 -0.00903 1.70073 A24 1.66553 0.00035 0.00000 0.00853 0.00856 1.67409 A25 1.74440 -0.00033 0.00000 0.02314 0.02310 1.76750 A26 2.08679 -0.00048 0.00000 0.00244 0.00234 2.08913 A27 2.02948 -0.00015 0.00000 -0.00776 -0.00768 2.02180 A28 2.07304 0.00058 0.00000 -0.00484 -0.00511 2.06793 A29 1.64598 -0.00058 0.00000 -0.00790 -0.00785 1.63813 A30 1.71558 0.00050 0.00000 -0.01770 -0.01780 1.69778 A31 2.09202 0.00034 0.00000 -0.00473 -0.00501 2.08700 A32 2.02178 0.00056 0.00000 0.01087 0.01106 2.03284 A33 2.09413 -0.00086 0.00000 0.00342 0.00321 2.09734 A34 2.06749 0.00087 0.00000 -0.00307 -0.00303 2.06445 A35 2.09833 -0.00046 0.00000 0.00124 0.00117 2.09950 A36 2.09353 -0.00042 0.00000 -0.00092 -0.00096 2.09257 A37 2.07062 -0.00061 0.00000 0.00171 0.00171 2.07233 A38 2.09913 0.00033 0.00000 -0.00371 -0.00372 2.09541 A39 2.09083 0.00023 0.00000 0.00069 0.00067 2.09150 A40 1.96877 0.00035 0.00000 0.00223 0.00201 1.97078 A41 1.93853 0.00002 0.00000 0.00309 0.00317 1.94171 A42 1.85646 -0.00020 0.00000 -0.00486 -0.00481 1.85165 A43 1.94475 -0.00024 0.00000 -0.00023 -0.00024 1.94452 A44 1.90485 -0.00002 0.00000 -0.00387 -0.00375 1.90110 A45 1.84368 0.00007 0.00000 0.00330 0.00327 1.84696 A46 1.96922 -0.00040 0.00000 -0.00494 -0.00508 1.96414 A47 1.93409 0.00000 0.00000 0.00124 0.00128 1.93536 A48 1.86304 0.00026 0.00000 0.00494 0.00499 1.86803 A49 1.94770 0.00018 0.00000 -0.00047 -0.00049 1.94721 A50 1.90230 0.00010 0.00000 0.00214 0.00225 1.90455 A51 1.84064 -0.00011 0.00000 -0.00243 -0.00246 1.83819 D1 0.11455 -0.00003 0.00000 0.04592 0.04580 0.16035 D2 -3.05187 0.00000 0.00000 0.05536 0.05521 -2.99666 D3 -0.07494 0.00009 0.00000 -0.03695 -0.03698 -0.11193 D4 -2.71736 -0.00019 0.00000 -0.02333 -0.02343 -2.74079 D5 1.87763 0.00040 0.00000 -0.02521 -0.02543 1.85220 D6 3.09464 0.00005 0.00000 -0.04771 -0.04767 3.04697 D7 0.45223 -0.00022 0.00000 -0.03409 -0.03412 0.41810 D8 -1.23597 0.00037 0.00000 -0.03598 -0.03612 -1.27209 D9 -0.11021 -0.00005 0.00000 -0.03809 -0.03807 -0.14828 D10 3.05374 0.00012 0.00000 -0.04691 -0.04688 3.00686 D11 0.06340 0.00010 0.00000 0.01489 0.01483 0.07823 D12 2.74722 0.00009 0.00000 0.04146 0.04138 2.78860 D13 -1.86296 0.00023 0.00000 0.02436 0.02435 -1.83862 D14 -2.24029 0.00007 0.00000 0.02459 0.02465 -2.21565 D15 -3.10361 -0.00009 0.00000 0.02479 0.02476 -3.07885 D16 -0.41979 -0.00010 0.00000 0.05136 0.05131 -0.36847 D17 1.25321 0.00003 0.00000 0.03426 0.03428 1.28749 D18 0.87589 -0.00012 0.00000 0.03449 0.03458 0.91046 D19 0.00686 -0.00012 0.00000 0.01318 0.01317 0.02003 D20 2.61358 -0.00011 0.00000 -0.00484 -0.00484 2.60874 D21 -1.84861 -0.00029 0.00000 0.01559 0.01555 -1.83307 D22 -2.63887 -0.00028 0.00000 -0.01590 -0.01594 -2.65481 D23 -0.03214 -0.00027 0.00000 -0.03392 -0.03396 -0.06610 D24 1.78885 -0.00045 0.00000 -0.01349 -0.01357 1.77528 D25 1.83761 -0.00029 0.00000 0.01860 0.01871 1.85632 D26 -1.83885 -0.00028 0.00000 0.00058 0.00070 -1.83816 D27 -0.01786 -0.00045 0.00000 0.02100 0.02109 0.00322 D28 1.83467 0.00001 0.00000 0.03524 0.03496 1.86963 D29 -1.84179 0.00002 0.00000 0.01721 0.01694 -1.82485 D30 -0.02080 -0.00015 0.00000 0.03764 0.03734 0.01654 D31 2.98990 -0.00079 0.00000 -0.02458 -0.02458 2.96532 D32 0.87521 0.00013 0.00000 -0.02326 -0.02332 0.85190 D33 1.03474 -0.00081 0.00000 -0.02574 -0.02562 1.00913 D34 -1.07994 0.00011 0.00000 -0.02443 -0.02435 -1.10430 D35 -1.20078 -0.00055 0.00000 -0.02056 -0.02067 -1.22145 D36 2.96772 0.00037 0.00000 -0.01924 -0.01941 2.94831 D37 1.21981 -0.00044 0.00000 -0.03103 -0.03095 1.18886 D38 -2.95304 -0.00084 0.00000 -0.02842 -0.02847 -2.98150 D39 -0.84984 -0.00022 0.00000 -0.02628 -0.02620 -0.87605 D40 -3.10658 -0.00016 0.00000 -0.02964 -0.02980 -3.13638 D41 -0.99625 -0.00056 0.00000 -0.02704 -0.02731 -1.02357 D42 1.10694 0.00006 0.00000 -0.02490 -0.02505 1.08189 D43 -0.87850 0.00010 0.00000 -0.02253 -0.02251 -0.90101 D44 1.23183 -0.00030 0.00000 -0.01993 -0.02003 1.21181 D45 -2.94816 0.00033 0.00000 -0.01779 -0.01776 -2.96592 D46 1.19135 -0.00014 0.00000 0.01498 0.01493 1.20628 D47 -1.71734 -0.00003 0.00000 0.02834 0.02827 -1.68907 D48 2.97768 0.00003 0.00000 0.00995 0.01003 2.98771 D49 0.06899 0.00014 0.00000 0.02331 0.02338 0.09237 D50 -0.63227 -0.00010 0.00000 -0.01589 -0.01582 -0.64809 D51 2.74222 0.00001 0.00000 -0.00253 -0.00247 2.73975 D52 -1.15447 -0.00001 0.00000 0.01524 0.01536 -1.13911 D53 1.04321 -0.00004 0.00000 0.01913 0.01917 1.06238 D54 3.04104 -0.00006 0.00000 0.02186 0.02193 3.06297 D55 -2.97118 0.00015 0.00000 0.01537 0.01551 -2.95567 D56 -0.77350 0.00012 0.00000 0.01927 0.01932 -0.75418 D57 1.22433 0.00010 0.00000 0.02200 0.02207 1.24641 D58 0.62368 0.00037 0.00000 0.03771 0.03776 0.66144 D59 2.82137 0.00034 0.00000 0.04161 0.04156 2.86293 D60 -1.46398 0.00033 0.00000 0.04434 0.04432 -1.41966 D61 -1.17404 -0.00001 0.00000 0.01548 0.01554 -1.15850 D62 1.74030 -0.00024 0.00000 0.00904 0.00914 1.74945 D63 -2.95650 0.00030 0.00000 0.01880 0.01873 -2.93777 D64 -0.04216 0.00007 0.00000 0.01236 0.01233 -0.02983 D65 0.60885 0.00005 0.00000 -0.00937 -0.00944 0.59941 D66 -2.75999 -0.00018 0.00000 -0.01580 -0.01584 -2.77583 D67 1.19225 -0.00029 0.00000 0.01200 0.01189 1.20414 D68 -1.00618 -0.00021 0.00000 0.01546 0.01546 -0.99073 D69 -3.00184 -0.00023 0.00000 0.01498 0.01494 -2.98690 D70 2.99780 0.00010 0.00000 0.00779 0.00761 3.00541 D71 0.79937 0.00017 0.00000 0.01125 0.01117 0.81054 D72 -1.19629 0.00016 0.00000 0.01077 0.01066 -1.18563 D73 -0.55117 0.00031 0.00000 0.03129 0.03124 -0.51993 D74 -2.74960 0.00038 0.00000 0.03475 0.03480 -2.71480 D75 1.53793 0.00036 0.00000 0.03427 0.03429 1.57222 D76 0.00095 -0.00002 0.00000 0.00450 0.00452 0.00546 D77 -2.91450 0.00019 0.00000 0.01149 0.01149 -2.90301 D78 2.91030 -0.00014 0.00000 -0.00853 -0.00848 2.90182 D79 -0.00515 0.00007 0.00000 -0.00154 -0.00151 -0.00666 D80 -0.04916 0.00042 0.00000 -0.03855 -0.03853 -0.08768 D81 2.14193 0.00025 0.00000 -0.04115 -0.04119 2.10075 D82 -2.11545 0.00028 0.00000 -0.04308 -0.04310 -2.15855 D83 -2.24349 0.00031 0.00000 -0.04425 -0.04418 -2.28767 D84 -0.05240 0.00014 0.00000 -0.04685 -0.04684 -0.09924 D85 1.97340 0.00017 0.00000 -0.04879 -0.04875 1.92464 D86 2.01034 0.00038 0.00000 -0.04579 -0.04575 1.96458 D87 -2.08176 0.00021 0.00000 -0.04839 -0.04842 -2.13017 D88 -0.05596 0.00024 0.00000 -0.05032 -0.05033 -0.10629 Item Value Threshold Converged? Maximum Force 0.004845 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.099615 0.001800 NO RMS Displacement 0.022452 0.001200 NO Predicted change in Energy=-2.645364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397533 -1.133858 -0.232239 2 8 0 -1.951040 0.027800 0.389434 3 6 0 -1.348255 1.188096 -0.215466 4 6 0 -0.259350 0.716056 -1.082424 5 6 0 -0.271101 -0.689540 -1.085087 6 1 0 0.111375 1.351891 -1.869860 7 1 0 0.040493 -1.313399 -1.908463 8 8 0 -1.840174 -2.252402 -0.014873 9 8 0 -1.750072 2.314338 0.039267 10 6 0 1.423685 -1.403284 0.175502 11 6 0 1.570077 1.331193 0.263247 12 1 0 1.486607 2.409168 0.161900 13 1 0 1.254837 -2.469800 0.047817 14 6 0 2.428056 -0.768221 -0.560358 15 6 0 2.499530 0.633907 -0.516936 16 6 0 1.046031 -0.829611 1.534312 17 6 0 1.063376 0.732991 1.561358 18 1 0 0.083185 1.141394 1.822413 19 1 0 1.740638 1.071806 2.357888 20 1 0 0.086007 -1.224173 1.878144 21 1 0 1.796023 -1.206607 2.243138 22 1 0 2.980919 -1.315347 -1.318781 23 1 0 3.112650 1.166357 -1.238400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429089 0.000000 3 C 2.322537 1.440673 0.000000 4 C 2.332479 2.345608 1.469746 0.000000 5 C 1.481087 2.347549 2.332814 1.405648 0.000000 6 H 3.337297 3.333344 2.212322 1.077858 2.220269 7 H 2.215826 3.323455 3.324506 2.211546 1.078999 8 O 1.222424 2.318421 3.481271 3.528514 2.459652 9 O 3.476788 2.321908 1.222606 2.456613 3.531970 10 C 2.863235 3.671857 3.814677 2.984390 2.229532 11 C 3.889562 3.756730 2.960795 2.352876 3.048164 12 H 4.585482 4.188091 3.109641 2.731910 3.774454 13 H 2.982992 4.078279 4.497289 3.704036 2.604090 14 C 3.857005 4.551070 4.266925 3.114126 2.750814 15 C 4.288723 4.582188 3.899161 2.817435 3.122611 16 C 3.030556 3.320893 3.586846 3.307629 2.935253 17 C 3.571860 3.310197 3.029882 2.956260 3.287567 18 H 3.404540 2.726094 2.490813 2.955726 3.454185 19 H 4.628372 4.311988 4.022056 3.995279 4.359302 20 H 2.581234 2.816604 3.501336 3.556505 3.032178 21 H 4.041236 4.358952 4.654656 4.356667 3.951891 22 H 4.514903 5.389458 5.121160 3.831684 3.319921 23 H 5.161890 5.439404 4.576740 3.405508 3.862335 6 7 8 9 10 6 H 0.000000 7 H 2.666512 0.000000 8 O 4.498938 2.829190 0.000000 9 O 2.834794 4.490017 4.567949 0.000000 10 C 3.673779 2.502840 3.377872 4.889990 0.000000 11 C 2.584258 3.748309 4.954727 3.469890 2.739798 12 H 2.671544 4.498351 5.729656 3.240390 3.812996 13 H 4.426094 2.576611 3.103271 5.649560 1.087321 14 C 3.402452 2.795544 4.551718 5.226708 1.397697 15 C 2.837109 3.431503 5.236017 4.603512 2.405631 16 C 4.149809 3.619097 3.571342 4.465172 1.522527 17 C 3.614222 4.156160 4.452828 3.568320 2.571788 18 H 3.698375 4.466237 4.311934 2.813581 3.314309 19 H 4.539471 5.175080 5.431626 4.370920 3.315017 20 H 4.547998 3.787932 2.889800 4.390184 2.172660 21 H 5.128421 4.508779 4.406159 5.461583 2.110080 22 H 3.956277 2.998972 5.081455 6.115650 2.159998 23 H 3.072591 4.004539 6.141287 5.157166 3.384492 11 12 13 14 15 11 C 0.000000 12 H 1.085942 0.000000 13 H 3.820122 4.885802 0.000000 14 C 2.412880 3.391722 2.154458 0.000000 15 C 1.399562 2.153690 3.391342 1.404620 0.000000 16 C 2.561113 3.545040 2.223396 2.510260 2.908980 17 C 1.516471 2.224226 3.547581 2.935587 2.528174 18 H 2.162839 2.516774 4.190785 3.850019 3.401297 19 H 2.117520 2.583686 4.256219 3.517727 3.005376 20 H 3.367529 4.255390 2.503567 3.411653 3.874786 21 H 3.226677 4.183434 2.589976 2.907101 3.391227 22 H 3.390790 4.277545 2.485901 1.086374 2.162009 23 H 2.159085 2.479805 4.281059 2.161250 1.086246 16 17 18 19 20 16 C 0.000000 17 C 1.562932 0.000000 18 H 2.212449 1.093488 0.000000 19 H 2.185438 1.099063 1.743194 0.000000 20 H 1.093410 2.210451 2.366225 2.870449 0.000000 21 H 1.098658 2.182575 2.936653 2.281972 1.748623 22 H 3.481360 4.020928 4.929456 4.555731 4.313833 23 H 3.992836 3.496567 4.306607 3.850279 4.958634 21 22 23 21 H 0.000000 22 H 3.755405 0.000000 23 H 4.414247 2.486498 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.486575 -1.150269 -0.183165 2 8 0 -2.026167 0.015178 0.443629 3 6 0 -1.472876 1.172037 -0.212943 4 6 0 -0.421792 0.699019 -1.124881 5 6 0 -0.411653 -0.706377 -1.100292 6 1 0 -0.101227 1.324567 -1.942013 7 1 0 -0.132224 -1.341719 -1.926427 8 8 0 -1.900131 -2.270684 0.077531 9 8 0 -1.878929 2.297066 0.040430 10 6 0 1.355479 -1.370158 0.086068 11 6 0 1.463276 1.367372 0.114413 12 1 0 1.357936 2.441797 -0.002995 13 1 0 1.197131 -2.441348 -0.012646 14 6 0 2.311420 -0.735062 -0.711670 15 6 0 2.363029 0.668548 -0.698522 16 6 0 1.037854 -0.775393 1.451154 17 6 0 1.032072 0.787525 1.447651 18 1 0 0.060010 1.186567 1.750268 19 1 0 1.743230 1.151893 2.202255 20 1 0 0.102676 -1.177144 1.850631 21 1 0 1.828429 -1.127281 2.128069 22 1 0 2.833854 -1.288871 -1.486633 23 1 0 2.930597 1.195603 -1.460107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1722289 0.8546107 0.6532589 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4794319841 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490632680 A.U. after 13 cycles Convg = 0.9809D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017051 -0.000251792 -0.000130374 2 8 -0.001352987 0.000059973 -0.001007781 3 6 -0.000474419 0.000328340 -0.000068408 4 6 0.000828790 0.002017627 0.000083816 5 6 0.000221978 -0.001474794 -0.000202682 6 1 -0.000081205 -0.000259641 -0.000249418 7 1 -0.000501442 0.000026088 -0.000023151 8 8 0.000701155 -0.000093495 0.000848444 9 8 0.000682335 0.000055990 0.000732005 10 6 -0.000932222 -0.002218102 0.002108783 11 6 0.001575690 -0.001693445 -0.002623572 12 1 -0.000155536 0.000715647 0.000263021 13 1 0.000200439 0.000106674 0.000014983 14 6 0.000744757 0.001277595 -0.001223788 15 6 -0.001956573 0.001604892 0.001879503 16 6 0.000318168 0.000187631 -0.000218452 17 6 0.000104377 -0.000510424 0.000066767 18 1 0.000193939 0.000149143 0.000167287 19 1 0.000256065 -0.000194863 -0.000148116 20 1 -0.000274687 0.000169055 -0.000478448 21 1 -0.000345142 -0.000190207 0.000216285 22 1 0.000269050 0.000105299 0.000049226 23 1 -0.000005478 0.000082808 -0.000055930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002623572 RMS 0.000859424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002697262 RMS 0.000371405 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 17 18 19 20 22 23 25 26 27 28 29 Eigenvalues --- -0.03150 -0.00209 0.00187 0.00430 0.00887 Eigenvalues --- 0.01204 0.01319 0.01423 0.01614 0.01990 Eigenvalues --- 0.02157 0.02269 0.02503 0.02900 0.03015 Eigenvalues --- 0.03309 0.03351 0.03755 0.03956 0.04078 Eigenvalues --- 0.04293 0.04336 0.04429 0.05496 0.06165 Eigenvalues --- 0.06524 0.07175 0.07214 0.08160 0.08406 Eigenvalues --- 0.09366 0.10645 0.10789 0.11258 0.11333 Eigenvalues --- 0.13547 0.15334 0.17864 0.18526 0.21642 Eigenvalues --- 0.22271 0.22507 0.23694 0.25092 0.25873 Eigenvalues --- 0.28038 0.28674 0.28821 0.29002 0.29313 Eigenvalues --- 0.29350 0.29488 0.29523 0.29844 0.30248 Eigenvalues --- 0.30613 0.33209 0.34803 0.34907 0.40327 Eigenvalues --- 0.54424 0.83957 0.849571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00295 -0.00867 0.00139 -0.00549 -0.00579 R6 R7 R8 R9 R10 1 0.00220 -0.07522 -0.00211 0.45140 0.23693 R11 R12 R13 R14 R15 1 -0.00196 0.58531 0.00196 -0.04242 -0.00283 R16 R17 R18 R19 R20 1 -0.01779 -0.08186 -0.00558 0.05746 -0.00091 R21 R22 R23 R24 R25 1 0.00041 0.00752 -0.00115 0.00170 -0.00136 R26 A1 A2 A3 A4 1 0.00201 -0.00669 0.00031 0.00651 -0.00956 A5 A6 A7 A8 A9 1 -0.00186 0.00117 0.00065 0.00799 0.00979 A10 A11 A12 A13 A14 1 -0.03625 -0.02739 0.03676 -0.01794 -0.03502 A15 A16 A17 A18 A19 1 -0.06095 -0.04861 0.01568 0.01360 -0.04705 A20 A21 A22 A23 A24 1 0.04928 -0.01953 -0.07494 -0.01684 -0.07419 A25 A26 A27 A28 A29 1 -0.05179 0.01467 0.01356 0.04040 -0.04456 A30 A31 A32 A33 A34 1 -0.02306 0.01038 0.00624 0.04663 0.01599 A35 A36 A37 A38 A39 1 -0.00492 -0.01595 0.01384 -0.00266 -0.01577 A40 A41 A42 A43 A44 1 0.01291 0.00724 -0.00847 0.00173 -0.00919 A45 A46 A47 A48 A49 1 -0.00660 0.01139 0.00405 -0.00560 0.00276 A50 A51 D1 D2 D3 1 -0.00816 -0.00637 -0.03404 -0.02606 0.02755 D4 D5 D6 D7 D8 1 -0.11997 -0.00845 0.01870 -0.12883 -0.01730 D9 D10 D11 D12 D13 1 0.02602 0.02917 -0.00718 0.11560 0.02501 D14 D15 D16 D17 D18 1 0.04111 -0.01078 0.11201 0.02141 0.03752 D19 D20 D21 D22 D23 1 -0.01200 0.13288 0.04304 -0.13571 0.00917 D24 D25 D26 D27 D28 1 -0.08066 -0.05714 0.08774 -0.00210 -0.06325 D29 D30 D31 D32 D33 1 0.08163 -0.00821 0.01548 -0.02004 0.02518 D34 D35 D36 D37 D38 1 -0.01034 0.01139 -0.02413 0.01146 0.00723 D39 D40 D41 D42 D43 1 0.01545 0.00292 -0.00130 0.00691 0.01814 D44 D45 D46 D47 D48 1 0.01391 0.02213 0.03079 0.05514 -0.03054 D49 D50 D51 D52 D53 1 -0.00619 0.12473 0.14907 -0.02271 -0.00435 D54 D55 D56 D57 D58 1 -0.01331 0.02080 0.03916 0.03021 -0.12852 D59 D60 D61 D62 D63 1 -0.11015 -0.11911 -0.07782 -0.10194 0.05920 D64 D65 D66 D67 D68 1 0.03508 -0.12341 -0.14753 0.05078 0.03517 D69 D70 D71 D72 D73 1 0.04378 -0.07064 -0.08624 -0.07763 0.10705 D74 D75 D76 D77 D78 1 0.09144 0.10005 0.00323 0.02551 -0.01944 D79 D80 D81 D82 D83 1 0.00284 0.00952 0.02598 0.01483 -0.01184 D84 D85 D86 D87 D88 1 0.00462 -0.00652 0.00080 0.01726 0.00611 RFO step: Lambda0=1.378940114D-06 Lambda=-2.18955581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.070 Iteration 1 RMS(Cart)= 0.01757787 RMS(Int)= 0.00025651 Iteration 2 RMS(Cart)= 0.00030682 RMS(Int)= 0.00009367 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70059 0.00045 0.00000 0.00744 0.00738 2.70797 R2 2.79885 0.00008 0.00000 -0.00774 -0.00773 2.79112 R3 2.31005 -0.00002 0.00000 0.00014 0.00014 2.31019 R4 2.72248 0.00042 0.00000 -0.00776 -0.00781 2.71467 R5 2.77742 0.00042 0.00000 0.00717 0.00719 2.78461 R6 2.31039 -0.00002 0.00000 0.00006 0.00006 2.31045 R7 2.65629 0.00160 0.00000 -0.00555 -0.00552 2.65077 R8 2.03686 0.00000 0.00000 0.00089 0.00089 2.03775 R9 4.44629 -0.00019 0.00000 -0.08088 -0.08086 4.36544 R10 5.16256 0.00002 0.00000 -0.08610 -0.08612 5.07644 R11 2.03901 -0.00014 0.00000 -0.00029 -0.00029 2.03873 R12 4.21320 0.00027 0.00000 0.08239 0.08238 4.29558 R13 2.05474 -0.00014 0.00000 0.00025 0.00025 2.05499 R14 2.64126 0.00188 0.00000 -0.01545 -0.01539 2.62587 R15 2.87716 -0.00064 0.00000 -0.00075 -0.00077 2.87639 R16 2.05213 0.00064 0.00000 -0.00162 -0.00163 2.05050 R17 2.64479 -0.00270 0.00000 0.01555 0.01560 2.66039 R18 2.86571 0.00038 0.00000 0.00088 0.00084 2.86656 R19 2.65435 0.00039 0.00000 -0.00046 -0.00035 2.65400 R20 2.05295 0.00005 0.00000 0.00008 0.00008 2.05303 R21 2.05271 0.00007 0.00000 -0.00024 -0.00024 2.05247 R22 2.95351 -0.00014 0.00000 0.00108 0.00099 2.95450 R23 2.06624 0.00003 0.00000 0.00001 0.00001 2.06625 R24 2.07616 -0.00003 0.00000 0.00040 0.00040 2.07656 R25 2.06639 -0.00008 0.00000 0.00006 0.00006 2.06645 R26 2.07693 -0.00001 0.00000 -0.00034 -0.00034 2.07659 A1 1.87675 -0.00003 0.00000 -0.00211 -0.00208 1.87467 A2 2.12491 0.00002 0.00000 -0.00326 -0.00328 2.12163 A3 2.28139 0.00001 0.00000 0.00539 0.00538 2.28677 A4 1.88595 0.00034 0.00000 -0.00006 -0.00010 1.88585 A5 1.87443 -0.00003 0.00000 0.00063 0.00067 1.87510 A6 2.11404 0.00007 0.00000 0.00378 0.00375 2.11779 A7 2.29462 -0.00004 0.00000 -0.00446 -0.00449 2.29013 A8 1.89240 -0.00021 0.00000 -0.00372 -0.00379 1.88861 A9 2.09012 0.00013 0.00000 -0.00619 -0.00636 2.08376 A10 1.72615 0.00023 0.00000 -0.00039 -0.00036 1.72579 A11 1.57657 0.00006 0.00000 -0.00192 -0.00196 1.57461 A12 2.20356 0.00010 0.00000 -0.00461 -0.00493 2.19863 A13 1.84317 -0.00021 0.00000 0.02038 0.02030 1.86347 A14 2.24713 -0.00006 0.00000 0.02750 0.02754 2.27467 A15 1.56697 -0.00002 0.00000 0.00998 0.01007 1.57704 A16 1.31537 0.00003 0.00000 0.00271 0.00267 1.31804 A17 1.88100 0.00003 0.00000 0.00585 0.00582 1.88682 A18 2.07783 -0.00001 0.00000 0.00496 0.00479 2.08262 A19 1.72796 -0.00021 0.00000 0.00123 0.00128 1.72924 A20 2.18608 0.00005 0.00000 0.00609 0.00574 2.19182 A21 1.88882 -0.00003 0.00000 -0.01863 -0.01868 1.87015 A22 1.59764 0.00010 0.00000 -0.01202 -0.01195 1.58570 A23 1.70073 0.00006 0.00000 0.00390 0.00386 1.70458 A24 1.67409 -0.00036 0.00000 -0.01122 -0.01104 1.66305 A25 1.76750 0.00014 0.00000 -0.02329 -0.02321 1.74428 A26 2.08913 0.00041 0.00000 0.00243 0.00237 2.09150 A27 2.02180 0.00008 0.00000 -0.00154 -0.00165 2.02015 A28 2.06793 -0.00039 0.00000 0.01374 0.01335 2.08129 A29 1.63813 0.00034 0.00000 0.01050 0.01069 1.64882 A30 1.69778 -0.00009 0.00000 0.02291 0.02299 1.72077 A31 2.08700 0.00022 0.00000 -0.00306 -0.00304 2.08397 A32 2.03284 -0.00021 0.00000 0.00456 0.00447 2.03731 A33 2.09734 -0.00008 0.00000 -0.01212 -0.01251 2.08483 A34 2.06445 -0.00025 0.00000 0.00281 0.00278 2.06723 A35 2.09950 0.00035 0.00000 -0.00154 -0.00154 2.09796 A36 2.09257 -0.00007 0.00000 -0.00033 -0.00031 2.09226 A37 2.07233 0.00052 0.00000 -0.00263 -0.00267 2.06966 A38 2.09541 -0.00033 0.00000 0.00030 0.00031 2.09572 A39 2.09150 -0.00015 0.00000 0.00068 0.00069 2.09220 A40 1.97078 -0.00014 0.00000 0.00096 0.00058 1.97136 A41 1.94171 -0.00011 0.00000 -0.00343 -0.00330 1.93840 A42 1.85165 0.00013 0.00000 0.00444 0.00454 1.85620 A43 1.94452 0.00016 0.00000 0.00079 0.00091 1.94543 A44 1.90110 -0.00004 0.00000 -0.00029 -0.00019 1.90091 A45 1.84696 0.00000 0.00000 -0.00245 -0.00250 1.84445 A46 1.96414 0.00047 0.00000 0.00119 0.00080 1.96494 A47 1.93536 -0.00024 0.00000 0.00318 0.00331 1.93868 A48 1.86803 -0.00009 0.00000 -0.00467 -0.00456 1.86347 A49 1.94721 -0.00006 0.00000 -0.00326 -0.00314 1.94408 A50 1.90455 -0.00020 0.00000 0.00137 0.00147 1.90601 A51 1.83819 0.00010 0.00000 0.00217 0.00211 1.84030 D1 0.16035 -0.00054 0.00000 -0.00544 -0.00544 0.15492 D2 -2.99666 -0.00065 0.00000 -0.00401 -0.00400 -3.00067 D3 -0.11193 0.00040 0.00000 0.01076 0.01078 -0.10115 D4 -2.74079 0.00029 0.00000 -0.01951 -0.01949 -2.76028 D5 1.85220 0.00029 0.00000 -0.00733 -0.00736 1.84484 D6 3.04697 0.00053 0.00000 0.00926 0.00928 3.05625 D7 0.41810 0.00041 0.00000 -0.02101 -0.02099 0.39712 D8 -1.27209 0.00041 0.00000 -0.00882 -0.00886 -1.28095 D9 -0.14828 0.00051 0.00000 -0.00157 -0.00156 -0.14984 D10 3.00686 0.00060 0.00000 0.00241 0.00244 3.00931 D11 0.07823 -0.00029 0.00000 0.00859 0.00857 0.08680 D12 2.78860 -0.00023 0.00000 -0.02262 -0.02260 2.76601 D13 -1.83862 -0.00010 0.00000 -0.01245 -0.01237 -1.85098 D14 -2.21565 -0.00018 0.00000 -0.01958 -0.01961 -2.23525 D15 -3.07885 -0.00039 0.00000 0.00415 0.00412 -3.07473 D16 -0.36847 -0.00034 0.00000 -0.02707 -0.02705 -0.39552 D17 1.28749 -0.00020 0.00000 -0.01689 -0.01682 1.27067 D18 0.91046 -0.00028 0.00000 -0.02402 -0.02406 0.88641 D19 0.02003 -0.00006 0.00000 -0.01140 -0.01141 0.00862 D20 2.60874 0.00004 0.00000 0.02082 0.02090 2.62964 D21 -1.83307 0.00018 0.00000 -0.00735 -0.00733 -1.84040 D22 -2.65481 -0.00013 0.00000 0.02286 0.02277 -2.63203 D23 -0.06610 -0.00002 0.00000 0.05508 0.05509 -0.01101 D24 1.77528 0.00011 0.00000 0.02691 0.02685 1.80213 D25 1.85632 0.00002 0.00000 -0.00466 -0.00471 1.85161 D26 -1.83816 0.00013 0.00000 0.02756 0.02761 -1.81055 D27 0.00322 0.00027 0.00000 -0.00061 -0.00063 0.00260 D28 1.86963 -0.00021 0.00000 -0.00171 -0.00170 1.86793 D29 -1.82485 -0.00011 0.00000 0.03051 0.03062 -1.79423 D30 0.01654 0.00003 0.00000 0.00234 0.00238 0.01891 D31 2.96532 -0.00001 0.00000 -0.00127 -0.00118 2.96414 D32 0.85190 0.00002 0.00000 0.00553 0.00555 0.85745 D33 1.00913 0.00019 0.00000 -0.00288 -0.00278 1.00635 D34 -1.10430 0.00023 0.00000 0.00392 0.00396 -1.10034 D35 -1.22145 0.00014 0.00000 -0.00581 -0.00585 -1.22730 D36 2.94831 0.00018 0.00000 0.00099 0.00088 2.94919 D37 1.18886 0.00013 0.00000 -0.00384 -0.00387 1.18499 D38 -2.98150 0.00048 0.00000 -0.00297 -0.00305 -2.98456 D39 -0.87605 -0.00001 0.00000 0.00258 0.00257 -0.87347 D40 -3.13638 0.00006 0.00000 -0.00260 -0.00263 -3.13901 D41 -1.02357 0.00041 0.00000 -0.00173 -0.00181 -1.02537 D42 1.08189 -0.00008 0.00000 0.00382 0.00382 1.08571 D43 -0.90101 0.00014 0.00000 -0.00667 -0.00657 -0.90758 D44 1.21181 0.00049 0.00000 -0.00580 -0.00575 1.20606 D45 -2.96592 0.00001 0.00000 -0.00025 -0.00012 -2.96604 D46 1.20628 0.00000 0.00000 -0.01221 -0.01223 1.19405 D47 -1.68907 -0.00011 0.00000 -0.01641 -0.01646 -1.70552 D48 2.98771 -0.00006 0.00000 -0.01386 -0.01386 2.97385 D49 0.09237 -0.00017 0.00000 -0.01807 -0.01809 0.07427 D50 -0.64809 0.00016 0.00000 0.01803 0.01815 -0.62994 D51 2.73975 0.00005 0.00000 0.01383 0.01392 2.75367 D52 -1.13911 -0.00004 0.00000 -0.02041 -0.02033 -1.15944 D53 1.06238 -0.00001 0.00000 -0.02136 -0.02131 1.04107 D54 3.06297 0.00001 0.00000 -0.02347 -0.02337 3.03960 D55 -2.95567 -0.00021 0.00000 -0.01163 -0.01164 -2.96731 D56 -0.75418 -0.00018 0.00000 -0.01259 -0.01262 -0.76680 D57 1.24641 -0.00016 0.00000 -0.01469 -0.01468 1.23173 D58 0.66144 -0.00052 0.00000 -0.04322 -0.04328 0.61816 D59 2.86293 -0.00049 0.00000 -0.04417 -0.04426 2.81867 D60 -1.41966 -0.00047 0.00000 -0.04628 -0.04632 -1.46598 D61 -1.15850 -0.00021 0.00000 -0.01044 -0.01044 -1.16893 D62 1.74945 -0.00005 0.00000 -0.01824 -0.01821 1.73123 D63 -2.93777 -0.00036 0.00000 -0.00884 -0.00883 -2.94660 D64 -0.02983 -0.00020 0.00000 -0.01665 -0.01661 -0.04643 D65 0.59941 -0.00012 0.00000 0.02055 0.02044 0.61985 D66 -2.77583 0.00004 0.00000 0.01275 0.01266 -2.76317 D67 1.20414 0.00012 0.00000 -0.02128 -0.02135 1.18279 D68 -0.99073 0.00003 0.00000 -0.02036 -0.02041 -1.01114 D69 -2.98690 0.00009 0.00000 -0.02195 -0.02205 -3.00895 D70 3.00541 -0.00007 0.00000 -0.01487 -0.01484 2.99057 D71 0.81054 -0.00016 0.00000 -0.01395 -0.01390 0.79665 D72 -1.18563 -0.00010 0.00000 -0.01554 -0.01554 -1.20117 D73 -0.51993 -0.00021 0.00000 -0.04491 -0.04486 -0.56479 D74 -2.71480 -0.00030 0.00000 -0.04400 -0.04392 -2.75871 D75 1.57222 -0.00024 0.00000 -0.04558 -0.04556 1.52666 D76 0.00546 -0.00004 0.00000 -0.00885 -0.00884 -0.00338 D77 -2.90301 -0.00018 0.00000 -0.00101 -0.00103 -2.90404 D78 2.90182 0.00013 0.00000 -0.00483 -0.00480 2.89701 D79 -0.00666 -0.00001 0.00000 0.00300 0.00301 -0.00365 D80 -0.08768 0.00008 0.00000 0.05700 0.05701 -0.03068 D81 2.10075 0.00008 0.00000 0.05960 0.05957 2.16032 D82 -2.15855 0.00004 0.00000 0.06119 0.06123 -2.09733 D83 -2.28767 0.00020 0.00000 0.06022 0.06025 -2.22742 D84 -0.09924 0.00020 0.00000 0.06282 0.06282 -0.03642 D85 1.92464 0.00016 0.00000 0.06441 0.06447 1.98912 D86 1.96458 0.00013 0.00000 0.06292 0.06289 2.02748 D87 -2.13017 0.00013 0.00000 0.06552 0.06546 -2.06471 D88 -0.10629 0.00009 0.00000 0.06711 0.06711 -0.03917 Item Value Threshold Converged? Maximum Force 0.002697 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.065818 0.001800 NO RMS Displacement 0.017570 0.001200 NO Predicted change in Energy=-2.457175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402548 -1.132462 -0.245501 2 8 0 -1.953076 0.029673 0.386827 3 6 0 -1.343844 1.188691 -0.204076 4 6 0 -0.250548 0.718307 -1.072863 5 6 0 -0.279584 -0.683966 -1.093633 6 1 0 0.107694 1.356231 -1.865022 7 1 0 0.045522 -1.306521 -1.912561 8 8 0 -1.852017 -2.249479 -0.033957 9 8 0 -1.735388 2.316713 0.058797 10 6 0 1.450917 -1.409365 0.189431 11 6 0 1.543020 1.328287 0.249086 12 1 0 1.452893 2.404163 0.140640 13 1 0 1.286439 -2.477039 0.064627 14 6 0 2.436949 -0.770451 -0.552448 15 6 0 2.491293 0.632658 -0.524755 16 6 0 1.040557 -0.830106 1.535873 17 6 0 1.070032 0.732861 1.561636 18 1 0 0.100291 1.145235 1.853756 19 1 0 1.775467 1.068438 2.334486 20 1 0 0.067394 -1.217170 1.850024 21 1 0 1.763242 -1.212145 2.270232 22 1 0 2.996238 -1.318962 -1.305198 23 1 0 3.095022 1.165167 -1.253865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432997 0.000000 3 C 2.322265 1.436542 0.000000 4 C 2.331733 2.345958 1.473550 0.000000 5 C 1.476999 2.345554 2.330410 1.402728 0.000000 6 H 3.331257 3.328266 2.212187 1.078332 2.215272 7 H 2.215015 3.326710 3.327964 2.211940 1.078847 8 O 1.222497 2.319872 3.479683 3.528708 2.458920 9 O 3.478533 2.320677 1.222637 2.457704 3.528674 10 C 2.899672 3.700941 3.836070 3.002558 2.273123 11 C 3.869919 3.732032 2.925547 2.310089 3.028852 12 H 4.561838 4.159259 3.068866 2.686338 3.749860 13 H 3.022369 4.108756 4.519753 3.723768 2.647471 14 C 3.868721 4.560127 4.272469 3.116067 2.771265 15 C 4.284346 4.576788 3.888480 2.797400 3.120076 16 C 3.038663 3.319844 3.576077 3.296974 2.945918 17 C 3.585920 3.318709 3.025279 2.946987 3.298381 18 H 3.442863 2.759107 2.514376 2.978331 3.489611 19 H 4.647588 4.332949 4.023538 3.979618 4.364190 20 H 2.561080 2.788882 3.463970 3.520004 3.011614 21 H 4.044439 4.347453 4.641142 4.354111 3.970856 22 H 4.528471 5.401618 5.131969 3.840060 3.343499 23 H 5.150148 5.428122 4.561374 3.380130 3.851354 6 7 8 9 10 6 H 0.000000 7 H 2.663902 0.000000 8 O 4.493819 2.831780 0.000000 9 O 2.832059 4.492852 4.568623 0.000000 10 C 3.697776 2.530629 3.415415 4.904412 0.000000 11 C 2.555464 3.722558 4.940324 3.429454 2.739851 12 H 2.632566 4.468278 5.710455 3.190530 3.813841 13 H 4.450499 2.611371 3.148238 5.666703 1.087454 14 C 3.416293 2.802891 4.566353 5.226145 1.389552 15 C 2.828677 3.415877 5.235640 4.587091 2.400479 16 C 4.149263 3.620602 3.584127 4.448605 1.522118 17 C 3.613401 4.156771 4.469747 3.554925 2.572382 18 H 3.724766 4.494358 4.347303 2.822048 3.334689 19 H 4.527710 5.164354 5.456806 4.366126 3.293342 20 H 4.519467 3.763710 2.880831 4.352797 2.169941 21 H 5.141762 4.522745 4.410833 5.439090 2.113333 22 H 3.976650 3.012601 5.097792 6.121021 2.151768 23 H 3.055183 3.980273 6.133610 5.136341 3.378521 11 12 13 14 15 11 C 0.000000 12 H 1.085077 0.000000 13 H 3.818425 4.884631 0.000000 14 C 2.417906 3.395131 2.148696 0.000000 15 C 1.407817 2.158531 3.386629 1.404434 0.000000 16 C 2.562606 3.546433 2.222029 2.512877 2.913846 17 C 1.516918 2.226896 3.548426 2.932194 2.526470 18 H 2.165628 2.519762 4.210558 3.862595 3.411296 19 H 2.114344 2.588663 4.238138 3.486181 2.979525 20 H 3.349602 4.237411 2.502196 3.403854 3.864806 21 H 3.253817 4.208225 2.586888 2.935386 3.427142 22 H 3.396405 4.281825 2.478099 1.086417 2.161685 23 H 2.166605 2.485224 4.274934 2.161404 1.086120 16 17 18 19 20 16 C 0.000000 17 C 1.563456 0.000000 18 H 2.210683 1.093519 0.000000 19 H 2.186857 1.098885 1.744482 0.000000 20 H 1.093415 2.211576 2.362637 2.894170 0.000000 21 H 1.098868 2.183047 2.914807 2.281520 1.747141 22 H 3.483583 4.017336 4.943457 4.520759 4.306265 23 H 3.998072 3.494928 4.315799 3.824506 4.947342 21 22 23 21 H 0.000000 22 H 3.783568 0.000000 23 H 4.454717 2.486623 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.489321 -1.154701 -0.189288 2 8 0 -2.028398 0.013458 0.441808 3 6 0 -1.471318 1.167423 -0.207563 4 6 0 -0.414973 0.694010 -1.119355 5 6 0 -0.419215 -0.708632 -1.104394 6 1 0 -0.109127 1.317730 -1.944116 7 1 0 -0.124617 -1.346047 -1.923433 8 8 0 -1.906863 -2.273545 0.072142 9 8 0 -1.869732 2.294860 0.047377 10 6 0 1.387126 -1.371571 0.105868 11 6 0 1.431740 1.367891 0.093924 12 1 0 1.316451 2.438975 -0.035992 13 1 0 1.236212 -2.444723 0.015720 14 6 0 2.322379 -0.734831 -0.700803 15 6 0 2.352227 0.669255 -0.710166 16 6 0 1.034923 -0.765544 1.456988 17 6 0 1.036898 0.797850 1.443069 18 1 0 0.075779 1.200805 1.774220 19 1 0 1.774290 1.164914 2.170437 20 1 0 0.086214 -1.161155 1.829816 21 1 0 1.800795 -1.116438 2.162555 22 1 0 2.852810 -1.292549 -1.467547 23 1 0 2.908338 1.193412 -1.481954 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1719938 0.8545826 0.6531789 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4413382560 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490630159 A.U. after 13 cycles Convg = 0.7635D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063985 -0.000257323 0.000049103 2 8 -0.001488032 0.000207958 -0.000888402 3 6 -0.000460360 0.000521411 0.000532194 4 6 0.000527626 0.003824549 -0.000361344 5 6 0.000414258 -0.003565371 -0.000828323 6 1 -0.000014553 -0.000273916 -0.000092382 7 1 -0.000439774 0.000138376 0.000132606 8 8 0.000757413 0.000003537 0.000780990 9 8 0.000611918 -0.000171428 0.000537811 10 6 -0.005099366 -0.005045980 0.005616685 11 6 0.006128648 -0.005302780 -0.005962441 12 1 -0.000233019 0.001257587 0.000510131 13 1 0.000072726 0.000209392 -0.000090480 14 6 0.004141086 0.003543612 -0.003633275 15 6 -0.005591911 0.004750374 0.004465856 16 6 0.000638326 0.000106816 -0.000435003 17 6 -0.000263628 -0.000404916 0.000079061 18 1 0.000087794 0.000275338 -0.000084690 19 1 0.000126545 -0.000297515 0.000010974 20 1 -0.000164981 0.000170370 -0.000263777 21 1 -0.000205182 -0.000198538 -0.000033425 22 1 0.000389633 0.000276821 -0.000022312 23 1 0.000000846 0.000231626 -0.000019558 ------------------------------------------------------------------- Cartesian Forces: Max 0.006128648 RMS 0.002216865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007381464 RMS 0.000920914 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 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 29 30 Eigenvalues --- -0.03117 -0.00546 0.00197 0.00329 0.00495 Eigenvalues --- 0.01175 0.01301 0.01425 0.01610 0.02012 Eigenvalues --- 0.02146 0.02262 0.02597 0.02900 0.03029 Eigenvalues --- 0.03289 0.03362 0.03760 0.03941 0.04074 Eigenvalues --- 0.04297 0.04369 0.04428 0.05501 0.06289 Eigenvalues --- 0.06561 0.07180 0.07239 0.08193 0.08418 Eigenvalues --- 0.09384 0.10674 0.10824 0.11279 0.11359 Eigenvalues --- 0.13566 0.15333 0.17917 0.18573 0.21646 Eigenvalues --- 0.22290 0.22517 0.23767 0.25098 0.27231 Eigenvalues --- 0.28256 0.28686 0.28965 0.29259 0.29333 Eigenvalues --- 0.29456 0.29518 0.29843 0.29984 0.30249 Eigenvalues --- 0.30704 0.33211 0.34803 0.34931 0.40375 Eigenvalues --- 0.54464 0.83958 0.849561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00389 -0.00909 0.00134 -0.00582 -0.00558 R6 R7 R8 R9 R10 1 0.00211 -0.07517 -0.00216 0.44147 0.22374 R11 R12 R13 R14 R15 1 -0.00208 0.58700 0.00196 -0.04180 -0.00289 R16 R17 R18 R19 R20 1 -0.01762 -0.08210 -0.00508 0.05757 -0.00092 R21 R22 R23 R24 R25 1 0.00047 0.00769 -0.00113 0.00165 -0.00151 R26 A1 A2 A3 A4 1 0.00197 -0.00711 0.00031 0.00695 -0.01008 A5 A6 A7 A8 A9 1 -0.00262 0.00188 0.00070 0.00827 0.01120 A10 A11 A12 A13 A14 1 -0.03587 -0.02611 0.03905 -0.01545 -0.03223 A15 A16 A17 A18 A19 1 -0.06400 -0.05227 0.01524 0.01160 -0.04784 A20 A21 A22 A23 A24 1 0.04903 -0.02197 -0.07511 -0.01774 -0.07473 A25 A26 A27 A28 A29 1 -0.05186 0.01494 0.01151 0.03845 -0.04277 A30 A31 A32 A33 A34 1 -0.02168 0.01176 0.00955 0.04618 0.01564 A35 A36 A37 A38 A39 1 -0.00487 -0.01608 0.01461 -0.00331 -0.01650 A40 A41 A42 A43 A44 1 0.01290 0.00687 -0.00784 0.00210 -0.00978 A45 A46 A47 A48 A49 1 -0.00662 0.01142 0.00472 -0.00607 0.00237 A50 A51 D1 D2 D3 1 -0.00832 -0.00608 -0.02501 -0.01456 0.02255 D4 D5 D6 D7 D8 1 -0.12976 -0.01673 0.01084 -0.14147 -0.02845 D9 D10 D11 D12 D13 1 0.01683 0.01852 -0.00106 0.12134 0.02819 D14 D15 D16 D17 D18 1 0.04359 -0.00297 0.11942 0.02627 0.04168 D19 D20 D21 D22 D23 1 -0.01278 0.13757 0.04441 -0.13517 0.01518 D24 D25 D26 D27 D28 1 -0.07798 -0.05646 0.09389 0.00073 -0.06144 D29 D30 D31 D32 D33 1 0.08891 -0.00425 0.01204 -0.02198 0.02154 D34 D35 D36 D37 D38 1 -0.01249 0.00820 -0.02583 0.00835 0.00442 D39 D40 D41 D42 D43 1 0.01384 -0.00071 -0.00464 0.00478 0.01624 D44 D45 D46 D47 D48 1 0.01230 0.02172 0.02939 0.05614 -0.03346 D49 D50 D51 D52 D53 1 -0.00672 0.12590 0.15264 -0.02339 -0.00493 D54 D55 D56 D57 D58 1 -0.01369 0.02151 0.03998 0.03121 -0.13204 D59 D60 D61 D62 D63 1 -0.11357 -0.12234 -0.07832 -0.10468 0.05920 D64 D65 D66 D67 D68 1 0.03284 -0.11960 -0.14597 0.04934 0.03362 D69 D70 D71 D72 D73 1 0.04184 -0.07343 -0.08915 -0.08093 0.10092 D74 D75 D76 D77 D78 1 0.08520 0.09342 0.00320 0.02765 -0.02188 D79 D80 D81 D82 D83 1 0.00257 0.01388 0.03094 0.01985 -0.00725 D84 D85 D86 D87 D88 1 0.00981 -0.00128 0.00554 0.02261 0.01152 RFO step: Lambda0=5.110235031D-06 Lambda=-5.47202699D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.013 Iteration 1 RMS(Cart)= 0.02665238 RMS(Int)= 0.00043672 Iteration 2 RMS(Cart)= 0.00055421 RMS(Int)= 0.00012807 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00012807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70797 0.00072 0.00000 0.00408 0.00404 2.71201 R2 2.79112 0.00002 0.00000 -0.00453 -0.00454 2.78658 R3 2.31019 -0.00015 0.00000 -0.00059 -0.00059 2.30960 R4 2.71467 0.00056 0.00000 -0.00150 -0.00151 2.71317 R5 2.78461 0.00072 0.00000 0.00310 0.00313 2.78774 R6 2.31045 -0.00024 0.00000 -0.00060 -0.00060 2.30985 R7 2.65077 0.00305 0.00000 0.00808 0.00795 2.65872 R8 2.03775 -0.00010 0.00000 -0.00040 -0.00040 2.03735 R9 4.36544 -0.00008 0.00000 -0.05207 -0.05229 4.31315 R10 5.07644 0.00020 0.00000 -0.05633 -0.05625 5.02020 R11 2.03873 -0.00031 0.00000 -0.00147 -0.00147 2.03725 R12 4.29558 -0.00002 0.00000 0.00837 0.00837 4.30395 R13 2.05499 -0.00021 0.00000 -0.00067 -0.00067 2.05433 R14 2.62587 0.00646 0.00000 0.01848 0.01851 2.64438 R15 2.87639 -0.00143 0.00000 -0.00357 -0.00353 2.87286 R16 2.05050 0.00109 0.00000 0.00237 0.00245 2.05295 R17 2.66039 -0.00738 0.00000 -0.01623 -0.01609 2.64430 R18 2.86656 0.00087 0.00000 0.00377 0.00371 2.87027 R19 2.65400 0.00086 0.00000 -0.00148 -0.00130 2.65269 R20 2.05303 0.00008 0.00000 -0.00014 -0.00014 2.05289 R21 2.05247 0.00013 0.00000 0.00040 0.00040 2.05287 R22 2.95450 -0.00009 0.00000 -0.00009 -0.00012 2.95438 R23 2.06625 0.00001 0.00000 0.00026 0.00026 2.06651 R24 2.07656 -0.00009 0.00000 -0.00009 -0.00009 2.07647 R25 2.06645 0.00000 0.00000 -0.00015 -0.00015 2.06630 R26 2.07659 0.00000 0.00000 -0.00021 -0.00021 2.07639 A1 1.87467 0.00001 0.00000 -0.00303 -0.00340 1.87128 A2 2.12163 0.00004 0.00000 0.00049 0.00063 2.12227 A3 2.28677 -0.00005 0.00000 0.00273 0.00287 2.28964 A4 1.88585 0.00055 0.00000 -0.00253 -0.00298 1.88288 A5 1.87510 0.00007 0.00000 0.00049 0.00017 1.87527 A6 2.11779 0.00001 0.00000 0.00203 0.00215 2.11994 A7 2.29013 -0.00008 0.00000 -0.00229 -0.00217 2.28796 A8 1.88861 -0.00053 0.00000 -0.00599 -0.00612 1.88249 A9 2.08376 0.00025 0.00000 -0.00017 -0.00017 2.08359 A10 1.72579 0.00059 0.00000 0.01601 0.01612 1.74191 A11 1.57461 0.00022 0.00000 0.02327 0.02344 1.59805 A12 2.19863 0.00034 0.00000 -0.00039 -0.00032 2.19830 A13 1.86347 -0.00037 0.00000 0.00415 0.00389 1.86736 A14 2.27467 -0.00013 0.00000 0.00938 0.00896 2.28363 A15 1.57704 -0.00022 0.00000 -0.00510 -0.00498 1.57205 A16 1.31804 -0.00006 0.00000 -0.01722 -0.01715 1.30089 A17 1.88682 0.00001 0.00000 0.00235 0.00225 1.88907 A18 2.08262 0.00014 0.00000 0.00210 0.00192 2.08455 A19 1.72924 -0.00048 0.00000 -0.02043 -0.02023 1.70901 A20 2.19182 -0.00007 0.00000 0.00856 0.00848 2.20030 A21 1.87015 -0.00012 0.00000 -0.00418 -0.00468 1.86546 A22 1.58570 0.00039 0.00000 -0.00205 -0.00176 1.58394 A23 1.70458 -0.00002 0.00000 -0.00376 -0.00364 1.70095 A24 1.66305 -0.00086 0.00000 -0.01305 -0.01318 1.64987 A25 1.74428 0.00062 0.00000 0.00512 0.00507 1.74935 A26 2.09150 0.00100 0.00000 0.00370 0.00374 2.09524 A27 2.02015 0.00024 0.00000 0.00430 0.00424 2.02439 A28 2.08129 -0.00110 0.00000 -0.00264 -0.00267 2.07861 A29 1.64882 0.00091 0.00000 0.01678 0.01666 1.66548 A30 1.72077 -0.00048 0.00000 0.00490 0.00483 1.72561 A31 2.08397 0.00014 0.00000 0.00244 0.00257 2.08653 A32 2.03731 -0.00072 0.00000 -0.00749 -0.00762 2.02969 A33 2.08483 0.00048 0.00000 -0.00161 -0.00174 2.08309 A34 2.06723 -0.00098 0.00000 -0.00185 -0.00198 2.06525 A35 2.09796 0.00093 0.00000 0.00010 0.00013 2.09810 A36 2.09226 0.00007 0.00000 -0.00070 -0.00067 2.09159 A37 2.06966 0.00126 0.00000 0.00002 0.00002 2.06968 A38 2.09572 -0.00083 0.00000 -0.00009 -0.00010 2.09562 A39 2.09220 -0.00034 0.00000 -0.00081 -0.00082 2.09138 A40 1.97136 -0.00051 0.00000 -0.00070 -0.00070 1.97066 A41 1.93840 -0.00012 0.00000 0.00209 0.00209 1.94049 A42 1.85620 0.00034 0.00000 0.00078 0.00079 1.85699 A43 1.94543 0.00039 0.00000 -0.00099 -0.00106 1.94437 A44 1.90091 -0.00003 0.00000 -0.00080 -0.00072 1.90018 A45 1.84445 -0.00005 0.00000 -0.00035 -0.00035 1.84411 A46 1.96494 0.00100 0.00000 -0.00075 -0.00086 1.96408 A47 1.93868 -0.00034 0.00000 0.00044 0.00050 1.93917 A48 1.86347 -0.00034 0.00000 -0.00062 -0.00061 1.86287 A49 1.94408 -0.00025 0.00000 0.00049 0.00043 1.94451 A50 1.90601 -0.00033 0.00000 -0.00146 -0.00134 1.90468 A51 1.84030 0.00020 0.00000 0.00199 0.00197 1.84227 D1 0.15492 -0.00058 0.00000 0.04903 0.04886 0.20378 D2 -3.00067 -0.00071 0.00000 0.06166 0.06148 -2.93919 D3 -0.10115 0.00042 0.00000 -0.03214 -0.03204 -0.13319 D4 -2.76028 0.00031 0.00000 -0.05830 -0.05819 -2.81847 D5 1.84484 0.00010 0.00000 -0.04448 -0.04479 1.80005 D6 3.05625 0.00056 0.00000 -0.04637 -0.04628 3.00996 D7 0.39712 0.00045 0.00000 -0.07253 -0.07244 0.32468 D8 -1.28095 0.00024 0.00000 -0.05870 -0.05904 -1.33999 D9 -0.14984 0.00057 0.00000 -0.04745 -0.04734 -0.19718 D10 3.00931 0.00059 0.00000 -0.05979 -0.05965 2.94966 D11 0.08680 -0.00037 0.00000 0.02732 0.02724 0.11404 D12 2.76601 -0.00018 0.00000 0.01461 0.01466 2.78067 D13 -1.85098 -0.00005 0.00000 0.01793 0.01818 -1.83281 D14 -2.23525 -0.00016 0.00000 0.00833 0.00851 -2.22675 D15 -3.07473 -0.00039 0.00000 0.04139 0.04125 -3.03348 D16 -0.39552 -0.00021 0.00000 0.02869 0.02866 -0.36686 D17 1.27067 -0.00007 0.00000 0.03200 0.03218 1.30285 D18 0.88641 -0.00019 0.00000 0.02240 0.02251 0.90892 D19 0.00862 -0.00003 0.00000 0.00308 0.00312 0.01174 D20 2.62964 0.00017 0.00000 0.02888 0.02900 2.65864 D21 -1.84040 0.00056 0.00000 0.02700 0.02701 -1.81339 D22 -2.63203 -0.00018 0.00000 0.01693 0.01687 -2.61516 D23 -0.01101 0.00002 0.00000 0.04273 0.04276 0.03174 D24 1.80213 0.00041 0.00000 0.04085 0.04077 1.84290 D25 1.85161 0.00026 0.00000 0.02048 0.02046 1.87208 D26 -1.81055 0.00046 0.00000 0.04628 0.04634 -1.76420 D27 0.00260 0.00085 0.00000 0.04441 0.04436 0.04695 D28 1.86793 -0.00030 0.00000 0.03630 0.03650 1.90443 D29 -1.79423 -0.00011 0.00000 0.06209 0.06238 -1.73185 D30 0.01891 0.00028 0.00000 0.06022 0.06039 0.07931 D31 2.96414 0.00034 0.00000 -0.03360 -0.03361 2.93053 D32 0.85745 -0.00027 0.00000 -0.03655 -0.03659 0.82086 D33 1.00635 0.00079 0.00000 -0.03454 -0.03449 0.97186 D34 -1.10034 0.00018 0.00000 -0.03750 -0.03747 -1.13781 D35 -1.22730 0.00060 0.00000 -0.03316 -0.03315 -1.26045 D36 2.94919 -0.00001 0.00000 -0.03611 -0.03613 2.91307 D37 1.18499 0.00034 0.00000 -0.02857 -0.02852 1.15647 D38 -2.98456 0.00118 0.00000 -0.02826 -0.02807 -3.01263 D39 -0.87347 -0.00005 0.00000 -0.03330 -0.03320 -0.90667 D40 -3.13901 0.00013 0.00000 -0.03541 -0.03532 3.10885 D41 -1.02537 0.00097 0.00000 -0.03510 -0.03487 -1.06025 D42 1.08571 -0.00027 0.00000 -0.04014 -0.04000 1.04571 D43 -0.90758 0.00018 0.00000 -0.02808 -0.02809 -0.93567 D44 1.20606 0.00102 0.00000 -0.02777 -0.02765 1.17841 D45 -2.96604 -0.00021 0.00000 -0.03282 -0.03277 -2.99882 D46 1.19405 0.00009 0.00000 -0.00688 -0.00694 1.18711 D47 -1.70552 0.00004 0.00000 0.00457 0.00453 -1.70100 D48 2.97385 -0.00024 0.00000 -0.01840 -0.01842 2.95543 D49 0.07427 -0.00030 0.00000 -0.00695 -0.00695 0.06732 D50 -0.62994 0.00015 0.00000 -0.00437 -0.00436 -0.63430 D51 2.75367 0.00010 0.00000 0.00708 0.00711 2.76078 D52 -1.15944 0.00008 0.00000 -0.00120 -0.00097 -1.16041 D53 1.04107 0.00012 0.00000 -0.00139 -0.00126 1.03981 D54 3.03960 0.00019 0.00000 -0.00032 -0.00019 3.03941 D55 -2.96731 -0.00029 0.00000 -0.00091 -0.00080 -2.96811 D56 -0.76680 -0.00026 0.00000 -0.00110 -0.00109 -0.76789 D57 1.23173 -0.00019 0.00000 -0.00003 -0.00002 1.23170 D58 0.61816 -0.00089 0.00000 -0.01432 -0.01427 0.60389 D59 2.81867 -0.00085 0.00000 -0.01451 -0.01456 2.80411 D60 -1.46598 -0.00078 0.00000 -0.01344 -0.01349 -1.47947 D61 -1.16893 -0.00035 0.00000 -0.00480 -0.00468 -1.17361 D62 1.73123 0.00003 0.00000 -0.00898 -0.00889 1.72235 D63 -2.94660 -0.00071 0.00000 -0.00866 -0.00868 -2.95528 D64 -0.04643 -0.00033 0.00000 -0.01284 -0.01289 -0.05932 D65 0.61985 -0.00027 0.00000 0.01057 0.01056 0.63040 D66 -2.76317 0.00010 0.00000 0.00639 0.00635 -2.75682 D67 1.18279 0.00041 0.00000 -0.00592 -0.00614 1.17664 D68 -1.01114 0.00024 0.00000 -0.00634 -0.00644 -1.01758 D69 -3.00895 0.00037 0.00000 -0.00856 -0.00868 -3.01764 D70 2.99057 -0.00026 0.00000 -0.01178 -0.01197 2.97860 D71 0.79665 -0.00043 0.00000 -0.01220 -0.01227 0.78437 D72 -1.20117 -0.00030 0.00000 -0.01443 -0.01451 -1.21568 D73 -0.56479 -0.00049 0.00000 -0.02819 -0.02822 -0.59301 D74 -2.75871 -0.00066 0.00000 -0.02861 -0.02852 -2.78723 D75 1.52666 -0.00053 0.00000 -0.03083 -0.03077 1.49590 D76 -0.00338 0.00005 0.00000 0.00544 0.00542 0.00205 D77 -2.90404 -0.00026 0.00000 0.00951 0.00952 -2.89453 D78 2.89701 0.00023 0.00000 -0.00586 -0.00589 2.89113 D79 -0.00365 -0.00008 0.00000 -0.00179 -0.00179 -0.00544 D80 -0.03068 -0.00030 0.00000 0.02436 0.02434 -0.00634 D81 2.16032 -0.00018 0.00000 0.02475 0.02467 2.18499 D82 -2.09733 -0.00028 0.00000 0.02657 0.02651 -2.07082 D83 -2.22742 -0.00006 0.00000 0.02289 0.02294 -2.20448 D84 -0.03642 0.00006 0.00000 0.02329 0.02327 -0.01315 D85 1.98912 -0.00004 0.00000 0.02510 0.02511 2.01423 D86 2.02748 -0.00021 0.00000 0.02437 0.02441 2.05189 D87 -2.06471 -0.00009 0.00000 0.02476 0.02474 -2.03997 D88 -0.03917 -0.00019 0.00000 0.02658 0.02658 -0.01259 Item Value Threshold Converged? Maximum Force 0.007381 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.158070 0.001800 NO RMS Displacement 0.026650 0.001200 NO Predicted change in Energy=-3.139486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388640 -1.149478 -0.272125 2 8 0 -1.917120 -0.008148 0.419023 3 6 0 -1.344600 1.168751 -0.171312 4 6 0 -0.247601 0.731225 -1.055280 5 6 0 -0.269903 -0.674576 -1.107188 6 1 0 0.094503 1.388230 -1.838641 7 1 0 0.077013 -1.285097 -1.925199 8 8 0 -1.859970 -2.266488 -0.117604 9 8 0 -1.768710 2.284797 0.090681 10 6 0 1.437765 -1.412176 0.206987 11 6 0 1.544917 1.322949 0.227758 12 1 0 1.457274 2.399769 0.113797 13 1 0 1.258845 -2.477606 0.086005 14 6 0 2.435566 -0.779635 -0.542980 15 6 0 2.488514 0.623071 -0.532406 16 6 0 1.027164 -0.815267 1.543502 17 6 0 1.083083 0.747081 1.555193 18 1 0 0.125645 1.178522 1.859788 19 1 0 1.808509 1.075777 2.312177 20 1 0 0.045066 -1.181798 1.854936 21 1 0 1.737584 -1.201925 2.287283 22 1 0 2.991618 -1.335903 -1.292325 23 1 0 3.089441 1.146681 -1.270535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435135 0.000000 3 C 2.320838 1.435746 0.000000 4 C 2.335026 2.346814 1.475207 0.000000 5 C 1.474596 2.342385 2.329955 1.406936 0.000000 6 H 3.330713 3.330697 2.213408 1.078121 2.218780 7 H 2.213410 3.332047 3.334437 2.219840 1.078067 8 O 1.222187 2.321925 3.474099 3.530617 2.458001 9 O 3.474238 2.321084 1.222321 2.457760 3.526925 10 C 2.878736 3.643007 3.813902 3.004654 2.277551 11 C 3.868918 3.714040 2.921017 2.282420 3.010939 12 H 4.565667 4.156653 3.073628 2.656573 3.731695 13 H 2.983514 4.036815 4.487768 3.724045 2.647961 14 C 3.851583 4.523993 4.268957 3.121623 2.765670 15 C 4.271065 4.551182 3.888562 2.787726 3.102116 16 C 3.040445 3.253414 3.535842 3.281818 2.954375 17 C 3.611848 3.295826 3.008699 2.930110 3.307560 18 H 3.501100 2.767107 2.507406 2.972711 3.520423 19 H 4.674627 4.317318 4.014780 3.960565 4.367561 20 H 2.565336 2.699903 3.400285 3.494950 3.021698 21 H 4.040618 4.274618 4.600505 4.341746 3.978760 22 H 4.501358 5.365384 5.131544 3.849902 3.333039 23 H 5.130533 5.408686 4.568314 3.369686 3.824768 6 7 8 9 10 6 H 0.000000 7 H 2.674785 0.000000 8 O 4.487638 2.825319 0.000000 9 O 2.828017 4.496066 4.556962 0.000000 10 C 3.719034 2.532590 3.422026 4.895163 0.000000 11 C 2.525464 3.686715 4.959494 3.453124 2.737301 12 H 2.586962 4.431802 5.729888 3.228115 3.813134 13 H 4.472655 2.619875 3.132576 5.643279 1.087102 14 C 3.443682 2.780070 4.565447 5.241012 1.399345 15 C 2.832490 3.375842 5.237454 4.612323 2.406866 16 C 4.142963 3.627039 3.633298 4.420181 1.520252 17 C 3.592558 4.153921 4.532263 3.555572 2.570185 18 H 3.704501 4.516405 4.440816 2.818185 3.341425 19 H 4.501637 5.150453 5.525605 4.381013 3.280120 20 H 4.500000 3.781681 2.949005 4.291814 2.169889 21 H 5.141193 4.528732 4.456363 5.410766 2.112280 22 H 4.014054 2.982957 5.077781 6.138640 2.160605 23 H 3.057898 3.926430 6.121735 5.172026 3.385092 11 12 13 14 15 11 C 0.000000 12 H 1.086375 0.000000 13 H 3.813941 4.881489 0.000000 14 C 2.410010 3.390726 2.159491 0.000000 15 C 1.399305 2.153530 3.392450 1.403745 0.000000 16 C 2.563438 3.544786 2.222913 2.517592 2.917833 17 C 1.518880 2.224639 3.547959 2.926159 2.519660 18 H 2.167651 2.512601 4.218735 3.865670 3.407971 19 H 2.115509 2.590212 4.229008 3.462323 2.959562 20 H 3.342307 4.225343 2.506291 3.409725 3.863598 21 H 3.264008 4.216019 2.588856 2.945488 3.441679 22 H 3.387195 4.276288 2.491141 1.086345 2.160594 23 H 2.159053 2.480035 4.280974 2.160458 1.086331 16 17 18 19 20 16 C 0.000000 17 C 1.563392 0.000000 18 H 2.210875 1.093438 0.000000 19 H 2.185729 1.098776 1.745635 0.000000 20 H 1.093551 2.210860 2.361700 2.900939 0.000000 21 H 1.098823 2.182419 2.906480 2.278942 1.746981 22 H 3.488847 4.011195 4.946913 4.495374 4.314066 23 H 4.002628 3.488537 4.310919 3.805476 4.945564 21 22 23 21 H 0.000000 22 H 3.795279 0.000000 23 H 4.472308 2.484605 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.495258 -1.146441 -0.184658 2 8 0 -1.989787 0.027814 0.475779 3 6 0 -1.451963 1.173933 -0.201364 4 6 0 -0.401592 0.693023 -1.118796 5 6 0 -0.422966 -0.713621 -1.099693 6 1 0 -0.102629 1.310312 -1.950613 7 1 0 -0.117753 -1.364015 -1.903472 8 8 0 -1.954986 -2.254387 0.049536 9 8 0 -1.864654 2.301624 0.026822 10 6 0 1.353007 -1.385112 0.158185 11 6 0 1.454068 1.347667 0.037668 12 1 0 1.357816 2.417504 -0.124800 13 1 0 1.170743 -2.455230 0.099720 14 6 0 2.308577 -0.790619 -0.673459 15 6 0 2.358399 0.610881 -0.735239 16 6 0 1.011359 -0.722566 1.483128 17 6 0 1.063796 0.838434 1.414391 18 1 0 0.122500 1.284495 1.746950 19 1 0 1.826984 1.204288 2.115107 20 1 0 0.047844 -1.073153 1.863368 21 1 0 1.760709 -1.071839 2.206933 22 1 0 2.826092 -1.383423 -1.422395 23 1 0 2.918539 1.097177 -1.528885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1739013 0.8559181 0.6549042 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1318893675 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490299205 A.U. after 14 cycles Convg = 0.3739D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520267 0.000485451 -0.000663170 2 8 -0.003209444 0.000292760 -0.001845078 3 6 -0.000392921 0.000349617 -0.000465123 4 6 0.001236590 0.001334653 0.000393664 5 6 0.001656861 -0.002528017 0.001114721 6 1 -0.000579116 -0.000423964 -0.000758823 7 1 -0.001086715 0.000612106 -0.000942069 8 8 0.001414803 -0.000395751 0.001751569 9 8 0.001230465 0.000115888 0.001480298 10 6 -0.000253059 -0.000391884 0.000346824 11 6 -0.000370504 0.000124948 -0.000281076 12 1 0.000169217 0.000484984 0.000439401 13 1 0.000733755 -0.000026874 -0.000092625 14 6 -0.000902444 0.000030714 -0.000415668 15 6 -0.000426961 0.000474339 -0.000043911 16 6 0.000295103 0.000118361 0.000155145 17 6 0.000241728 -0.000405529 0.000032055 18 1 0.000170979 0.000137279 -0.000182676 19 1 0.000075151 -0.000184120 -0.000022905 20 1 -0.000021535 0.000188306 -0.000367081 21 1 -0.000179985 -0.000254312 0.000000761 22 1 0.000419072 -0.000069453 0.000289744 23 1 0.000299226 -0.000069500 0.000076023 ------------------------------------------------------------------- Cartesian Forces: Max 0.003209444 RMS 0.000813184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001426432 RMS 0.000336686 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 12 13 14 15 16 17 18 19 25 26 27 28 29 30 31 Eigenvalues --- -0.03207 0.00039 0.00209 0.00426 0.00916 Eigenvalues --- 0.01199 0.01300 0.01434 0.01612 0.02002 Eigenvalues --- 0.02151 0.02275 0.02596 0.02902 0.03033 Eigenvalues --- 0.03285 0.03369 0.03757 0.03938 0.04072 Eigenvalues --- 0.04295 0.04376 0.04424 0.05495 0.06284 Eigenvalues --- 0.06581 0.07184 0.07244 0.08205 0.08423 Eigenvalues --- 0.09402 0.10665 0.10787 0.11291 0.11350 Eigenvalues --- 0.13579 0.15327 0.17928 0.18577 0.21588 Eigenvalues --- 0.22247 0.22511 0.23776 0.25095 0.27339 Eigenvalues --- 0.28299 0.28686 0.28968 0.29272 0.29334 Eigenvalues --- 0.29454 0.29519 0.29842 0.30209 0.30325 Eigenvalues --- 0.30912 0.33173 0.34803 0.34943 0.40378 Eigenvalues --- 0.54463 0.83950 0.849571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00214 -0.00745 0.00145 -0.00589 -0.00692 R6 R7 R8 R9 R10 1 0.00220 -0.07396 -0.00233 0.45836 0.24592 R11 R12 R13 R14 R15 1 -0.00216 0.57637 0.00175 -0.03535 -0.00413 R16 R17 R18 R19 R20 1 -0.01571 -0.09047 -0.00330 0.05790 -0.00099 R21 R22 R23 R24 R25 1 0.00057 0.00744 -0.00088 0.00159 -0.00133 R26 A1 A2 A3 A4 1 0.00205 -0.00480 -0.00036 0.00517 -0.00743 A5 A6 A7 A8 A9 1 -0.00270 0.00123 0.00142 0.01093 0.01335 A10 A11 A12 A13 A14 1 -0.04185 -0.03394 0.03783 -0.01846 -0.03730 A15 A16 A17 A18 A19 1 -0.05944 -0.04311 0.01312 0.00669 -0.04290 A20 A21 A22 A23 A24 1 0.04791 -0.01845 -0.07482 -0.01592 -0.07180 A25 A26 A27 A28 A29 1 -0.05316 0.01349 0.01196 0.03601 -0.04807 A30 A31 A32 A33 A34 1 -0.02531 0.01392 0.00899 0.04946 0.01727 A35 A36 A37 A38 A39 1 -0.00490 -0.01673 0.01554 -0.00348 -0.01621 A40 A41 A42 A43 A44 1 0.01207 0.00641 -0.00710 0.00213 -0.00878 A45 A46 A47 A48 A49 1 -0.00700 0.01423 0.00338 -0.00665 0.00187 A50 A51 D1 D2 D3 1 -0.00851 -0.00645 -0.04272 -0.03741 0.03263 D4 D5 D6 D7 D8 1 -0.11193 -0.00122 0.02663 -0.11794 -0.00723 D9 D10 D11 D12 D13 1 0.03529 0.04265 -0.01285 0.11222 0.02132 D14 D15 D16 D17 D18 1 0.04077 -0.02117 0.10389 0.01299 0.03244 D19 D20 D21 D22 D23 1 -0.01177 0.13031 0.03904 -0.13805 0.00404 D24 D25 D26 D27 D28 1 -0.08724 -0.06239 0.07969 -0.01158 -0.07373 D29 D30 D31 D32 D33 1 0.06836 -0.02292 0.02013 -0.01430 0.03072 D34 D35 D36 D37 D38 1 -0.00371 0.01764 -0.01679 0.01663 0.01328 D39 D40 D41 D42 D43 1 0.02155 0.00936 0.00602 0.01428 0.02649 D44 D45 D46 D47 D48 1 0.02314 0.03140 0.03072 0.05233 -0.02878 D49 D50 D51 D52 D53 1 -0.00717 0.12735 0.14895 -0.02348 -0.00596 D54 D55 D56 D57 D58 1 -0.01502 0.02023 0.03774 0.02868 -0.12978 D59 D60 D61 D62 D63 1 -0.11226 -0.12132 -0.07796 -0.09910 0.05823 D64 D65 D66 D67 D68 1 0.03708 -0.12501 -0.14616 0.05120 0.03504 D69 D70 D71 D72 D73 1 0.04471 -0.06850 -0.08466 -0.07498 0.10972 D74 D75 D76 D77 D78 1 0.09356 0.10324 0.00356 0.02283 -0.01621 D79 D80 D81 D82 D83 1 0.00306 0.00567 0.02273 0.01077 -0.01419 D84 D85 D86 D87 D88 1 0.00287 -0.00909 -0.00159 0.01547 0.00351 RFO step: Lambda0=2.822389490D-06 Lambda=-1.34702642D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.687 Iteration 1 RMS(Cart)= 0.02761821 RMS(Int)= 0.00053496 Iteration 2 RMS(Cart)= 0.00066575 RMS(Int)= 0.00013687 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00013686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71201 0.00072 0.00000 -0.00188 -0.00190 2.71011 R2 2.78658 0.00050 0.00000 0.00237 0.00233 2.78891 R3 2.30960 0.00004 0.00000 0.00050 0.00050 2.31010 R4 2.71317 0.00047 0.00000 -0.00081 -0.00077 2.71239 R5 2.78774 0.00056 0.00000 0.00037 0.00041 2.78815 R6 2.30985 0.00000 0.00000 0.00030 0.00030 2.31015 R7 2.65872 0.00143 0.00000 0.00356 0.00344 2.66216 R8 2.03735 0.00011 0.00000 -0.00009 -0.00009 2.03726 R9 4.31315 0.00003 0.00000 0.01166 0.01142 4.32457 R10 5.02020 0.00026 0.00000 0.02163 0.02171 5.04191 R11 2.03725 0.00002 0.00000 0.00012 0.00012 2.03738 R12 4.30395 0.00009 0.00000 -0.00183 -0.00181 4.30214 R13 2.05433 -0.00008 0.00000 -0.00054 -0.00054 2.05378 R14 2.64438 -0.00012 0.00000 0.00437 0.00446 2.64883 R15 2.87286 -0.00034 0.00000 -0.00172 -0.00172 2.87114 R16 2.05295 0.00021 0.00000 0.00233 0.00246 2.05542 R17 2.64430 -0.00018 0.00000 -0.00693 -0.00684 2.63746 R18 2.87027 -0.00008 0.00000 0.00170 0.00166 2.87193 R19 2.65269 0.00031 0.00000 0.00010 0.00027 2.65296 R20 2.05289 0.00005 0.00000 0.00009 0.00009 2.05299 R21 2.05287 0.00008 0.00000 0.00020 0.00020 2.05307 R22 2.95438 -0.00014 0.00000 -0.00095 -0.00101 2.95337 R23 2.06651 -0.00015 0.00000 0.00021 0.00021 2.06672 R24 2.07647 -0.00003 0.00000 -0.00005 -0.00005 2.07643 R25 2.06630 -0.00015 0.00000 0.00022 0.00022 2.06651 R26 2.07639 -0.00002 0.00000 0.00002 0.00002 2.07640 A1 1.87128 0.00033 0.00000 0.00494 0.00435 1.87562 A2 2.12227 -0.00019 0.00000 -0.00243 -0.00220 2.12006 A3 2.28964 -0.00014 0.00000 -0.00253 -0.00231 2.28734 A4 1.88288 0.00003 0.00000 0.00582 0.00518 1.88806 A5 1.87527 0.00016 0.00000 0.00205 0.00160 1.87687 A6 2.11994 -0.00010 0.00000 -0.00169 -0.00153 2.11841 A7 2.28796 -0.00006 0.00000 -0.00044 -0.00027 2.28769 A8 1.88249 0.00003 0.00000 0.00269 0.00250 1.88498 A9 2.08359 -0.00005 0.00000 0.00302 0.00313 2.08672 A10 1.74191 0.00013 0.00000 -0.01302 -0.01292 1.72898 A11 1.59805 0.00000 0.00000 -0.02529 -0.02508 1.57297 A12 2.19830 -0.00002 0.00000 -0.00323 -0.00315 2.19515 A13 1.86736 -0.00020 0.00000 -0.00518 -0.00532 1.86204 A14 2.28363 -0.00018 0.00000 -0.00566 -0.00621 2.27742 A15 1.57205 0.00016 0.00000 0.01163 0.01167 1.58373 A16 1.30089 0.00023 0.00000 0.02501 0.02516 1.32605 A17 1.88907 -0.00031 0.00000 -0.00161 -0.00178 1.88729 A18 2.08455 0.00028 0.00000 -0.00389 -0.00385 2.08069 A19 1.70901 0.00017 0.00000 0.01033 0.01060 1.71961 A20 2.20030 -0.00007 0.00000 -0.00151 -0.00149 2.19881 A21 1.86546 -0.00005 0.00000 0.00669 0.00626 1.87173 A22 1.58394 0.00012 0.00000 -0.00206 -0.00187 1.58207 A23 1.70095 0.00011 0.00000 0.00585 0.00600 1.70695 A24 1.64987 -0.00001 0.00000 0.00541 0.00528 1.65515 A25 1.74935 -0.00001 0.00000 -0.00893 -0.00897 1.74039 A26 2.09524 -0.00006 0.00000 -0.00317 -0.00313 2.09211 A27 2.02439 0.00011 0.00000 0.00342 0.00337 2.02776 A28 2.07861 -0.00009 0.00000 -0.00141 -0.00139 2.07723 A29 1.66548 0.00009 0.00000 -0.00832 -0.00850 1.65699 A30 1.72561 0.00001 0.00000 0.00215 0.00215 1.72776 A31 2.08653 0.00022 0.00000 0.00407 0.00417 2.09071 A32 2.02969 -0.00007 0.00000 -0.00505 -0.00513 2.02456 A33 2.08309 -0.00022 0.00000 0.00137 0.00140 2.08449 A34 2.06525 0.00010 0.00000 0.00261 0.00254 2.06778 A35 2.09810 0.00005 0.00000 0.00074 0.00075 2.09884 A36 2.09159 -0.00007 0.00000 -0.00091 -0.00091 2.09067 A37 2.06968 0.00001 0.00000 0.00073 0.00067 2.07035 A38 2.09562 0.00016 0.00000 0.00112 0.00114 2.09676 A39 2.09138 -0.00011 0.00000 -0.00005 -0.00005 2.09133 A40 1.97066 0.00006 0.00000 -0.00155 -0.00154 1.96912 A41 1.94049 -0.00013 0.00000 -0.00260 -0.00261 1.93788 A42 1.85699 -0.00006 0.00000 0.00245 0.00246 1.85944 A43 1.94437 0.00006 0.00000 0.00019 0.00012 1.94449 A44 1.90018 0.00003 0.00000 0.00285 0.00292 1.90310 A45 1.84411 0.00004 0.00000 -0.00104 -0.00104 1.84307 A46 1.96408 0.00021 0.00000 0.00438 0.00436 1.96844 A47 1.93917 -0.00030 0.00000 -0.00259 -0.00258 1.93659 A48 1.86287 0.00007 0.00000 -0.00155 -0.00156 1.86131 A49 1.94451 0.00015 0.00000 0.00078 0.00071 1.94522 A50 1.90468 -0.00023 0.00000 -0.00055 -0.00047 1.90421 A51 1.84227 0.00008 0.00000 -0.00089 -0.00090 1.84137 D1 0.20378 -0.00103 0.00000 -0.06034 -0.06054 0.14324 D2 -2.93919 -0.00123 0.00000 -0.07627 -0.07650 -3.01569 D3 -0.13319 0.00068 0.00000 0.04335 0.04340 -0.08979 D4 -2.81847 0.00091 0.00000 0.05721 0.05723 -2.76124 D5 1.80005 0.00062 0.00000 0.05437 0.05404 1.85409 D6 3.00996 0.00091 0.00000 0.06138 0.06145 3.07141 D7 0.32468 0.00113 0.00000 0.07524 0.07528 0.39996 D8 -1.33999 0.00084 0.00000 0.07240 0.07209 -1.26790 D9 -0.19718 0.00104 0.00000 0.05516 0.05527 -0.14190 D10 2.94966 0.00109 0.00000 0.06985 0.07000 3.01965 D11 0.11404 -0.00060 0.00000 -0.02826 -0.02828 0.08576 D12 2.78067 -0.00069 0.00000 -0.02473 -0.02470 2.75597 D13 -1.83281 -0.00044 0.00000 -0.01802 -0.01789 -1.85070 D14 -2.22675 -0.00041 0.00000 -0.01091 -0.01070 -2.23744 D15 -3.03348 -0.00066 0.00000 -0.04488 -0.04496 -3.07844 D16 -0.36686 -0.00075 0.00000 -0.04135 -0.04138 -0.40824 D17 1.30285 -0.00050 0.00000 -0.03464 -0.03457 1.26828 D18 0.90892 -0.00048 0.00000 -0.02753 -0.02738 0.88154 D19 0.01174 -0.00005 0.00000 -0.00932 -0.00931 0.00243 D20 2.65864 -0.00019 0.00000 -0.02515 -0.02512 2.63352 D21 -1.81339 -0.00009 0.00000 -0.02312 -0.02318 -1.83657 D22 -2.61516 0.00006 0.00000 -0.01549 -0.01550 -2.63066 D23 0.03174 -0.00008 0.00000 -0.03131 -0.03132 0.00042 D24 1.84290 0.00001 0.00000 -0.02928 -0.02938 1.81352 D25 1.87208 0.00002 0.00000 -0.02513 -0.02512 1.84696 D26 -1.76420 -0.00012 0.00000 -0.04095 -0.04093 -1.80514 D27 0.04695 -0.00003 0.00000 -0.03892 -0.03900 0.00796 D28 1.90443 -0.00014 0.00000 -0.04715 -0.04699 1.85745 D29 -1.73185 -0.00027 0.00000 -0.06298 -0.06280 -1.79465 D30 0.07931 -0.00018 0.00000 -0.06095 -0.06086 0.01844 D31 2.93053 0.00004 0.00000 0.03327 0.03315 2.96368 D32 0.82086 0.00024 0.00000 0.03339 0.03330 0.85416 D33 0.97186 0.00002 0.00000 0.03717 0.03714 1.00900 D34 -1.13781 0.00022 0.00000 0.03729 0.03729 -1.10052 D35 -1.26045 0.00003 0.00000 0.03736 0.03728 -1.22317 D36 2.91307 0.00023 0.00000 0.03749 0.03743 2.95050 D37 1.15647 0.00043 0.00000 0.03605 0.03615 1.19262 D38 -3.01263 0.00038 0.00000 0.03490 0.03509 -2.97753 D39 -0.90667 0.00028 0.00000 0.03306 0.03321 -0.87346 D40 3.10885 0.00014 0.00000 0.04009 0.04010 -3.13423 D41 -1.06025 0.00010 0.00000 0.03894 0.03904 -1.02120 D42 1.04571 0.00000 0.00000 0.03709 0.03716 1.08287 D43 -0.93567 0.00011 0.00000 0.03937 0.03936 -0.89631 D44 1.17841 0.00006 0.00000 0.03822 0.03830 1.21671 D45 -2.99882 -0.00004 0.00000 0.03637 0.03642 -2.96240 D46 1.18711 0.00009 0.00000 -0.00463 -0.00476 1.18235 D47 -1.70100 -0.00025 0.00000 -0.01523 -0.01531 -1.71631 D48 2.95543 0.00020 0.00000 0.00488 0.00483 2.96027 D49 0.06732 -0.00013 0.00000 -0.00571 -0.00571 0.06161 D50 -0.63430 0.00012 0.00000 0.00288 0.00287 -0.63143 D51 2.76078 -0.00021 0.00000 -0.00772 -0.00768 2.75310 D52 -1.16041 -0.00012 0.00000 0.00040 0.00059 -1.15982 D53 1.03981 -0.00009 0.00000 -0.00265 -0.00254 1.03727 D54 3.03941 -0.00015 0.00000 -0.00381 -0.00370 3.03571 D55 -2.96811 -0.00027 0.00000 -0.00252 -0.00244 -2.97055 D56 -0.76789 -0.00025 0.00000 -0.00558 -0.00557 -0.77347 D57 1.23170 -0.00030 0.00000 -0.00673 -0.00673 1.22497 D58 0.60389 -0.00015 0.00000 0.00099 0.00104 0.60493 D59 2.80411 -0.00013 0.00000 -0.00206 -0.00210 2.80201 D60 -1.47947 -0.00018 0.00000 -0.00322 -0.00326 -1.48273 D61 -1.17361 -0.00012 0.00000 -0.00639 -0.00625 -1.17987 D62 1.72235 0.00012 0.00000 0.00177 0.00185 1.72420 D63 -2.95528 -0.00030 0.00000 -0.00882 -0.00872 -2.96400 D64 -0.05932 -0.00007 0.00000 -0.00065 -0.00061 -0.05994 D65 0.63040 -0.00010 0.00000 -0.00855 -0.00853 0.62188 D66 -2.75682 0.00013 0.00000 -0.00039 -0.00042 -2.75724 D67 1.17664 0.00007 0.00000 0.00390 0.00368 1.18032 D68 -1.01758 -0.00006 0.00000 0.00153 0.00139 -1.01619 D69 -3.01764 -0.00004 0.00000 0.00477 0.00463 -3.01300 D70 2.97860 0.00014 0.00000 0.01009 0.00997 2.98857 D71 0.78437 0.00001 0.00000 0.00771 0.00768 0.79206 D72 -1.21568 0.00003 0.00000 0.01096 0.01092 -1.20476 D73 -0.59301 0.00002 0.00000 0.01204 0.01202 -0.58099 D74 -2.78723 -0.00011 0.00000 0.00966 0.00974 -2.77749 D75 1.49590 -0.00009 0.00000 0.01291 0.01298 1.50887 D76 0.00205 -0.00005 0.00000 -0.00033 -0.00033 0.00172 D77 -2.89453 -0.00032 0.00000 -0.00864 -0.00857 -2.90310 D78 2.89113 0.00030 0.00000 0.01047 0.01042 2.90154 D79 -0.00544 0.00003 0.00000 0.00216 0.00217 -0.00328 D80 -0.00634 0.00008 0.00000 -0.00951 -0.00952 -0.01586 D81 2.18499 -0.00003 0.00000 -0.00894 -0.00900 2.17599 D82 -2.07082 0.00001 0.00000 -0.00991 -0.00997 -2.08079 D83 -2.20448 0.00016 0.00000 -0.00495 -0.00491 -2.20939 D84 -0.01315 0.00004 0.00000 -0.00438 -0.00439 -0.01754 D85 2.01423 0.00009 0.00000 -0.00536 -0.00536 2.00887 D86 2.05189 0.00006 0.00000 -0.00552 -0.00548 2.04641 D87 -2.03997 -0.00005 0.00000 -0.00495 -0.00495 -2.04492 D88 -0.01259 -0.00001 0.00000 -0.00592 -0.00592 -0.01851 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.186564 0.001800 NO RMS Displacement 0.027636 0.001200 NO Predicted change in Energy=-6.667528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394366 -1.130350 -0.242180 2 8 0 -1.950625 0.033445 0.384623 3 6 0 -1.340035 1.192717 -0.201428 4 6 0 -0.244495 0.725803 -1.072438 5 6 0 -0.276481 -0.682405 -1.095259 6 1 0 0.110008 1.361104 -1.868027 7 1 0 0.048791 -1.310300 -1.909087 8 8 0 -1.836012 -2.248149 -0.018879 9 8 0 -1.728354 2.320572 0.066159 10 6 0 1.448732 -1.417575 0.195493 11 6 0 1.535603 1.321521 0.236541 12 1 0 1.441377 2.400827 0.140278 13 1 0 1.286434 -2.484258 0.065055 14 6 0 2.440460 -0.765983 -0.550613 15 6 0 2.481464 0.637128 -0.528236 16 6 0 1.032657 -0.835124 1.535652 17 6 0 1.070030 0.727162 1.555499 18 1 0 0.105422 1.146532 1.854695 19 1 0 1.785008 1.060076 2.320550 20 1 0 0.053866 -1.214992 1.841861 21 1 0 1.744709 -1.220178 2.278668 22 1 0 3.008500 -1.310627 -1.299577 23 1 0 3.083271 1.171808 -1.257818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434129 0.000000 3 C 2.324060 1.435336 0.000000 4 C 2.335987 2.348035 1.475423 0.000000 5 C 1.475826 2.346327 2.333702 1.408756 0.000000 6 H 3.333746 3.329163 2.215521 1.078073 2.218665 7 H 2.212163 3.326323 3.333172 2.220747 1.078133 8 O 1.222453 2.319832 3.481218 3.533738 2.458105 9 O 3.480730 2.319865 1.222478 2.457952 3.531954 10 C 2.890892 3.700927 3.840363 3.011434 2.276593 11 C 3.850397 3.719524 2.911649 2.288462 3.012152 12 H 4.544988 4.143656 3.051646 2.668061 3.739507 13 H 3.018965 4.113333 4.526533 3.733916 2.652490 14 C 3.864425 4.560195 4.272069 3.115559 2.772254 15 C 4.269410 4.565212 3.875479 2.781164 3.109493 16 C 3.022960 3.313496 3.572010 3.296930 2.942594 17 C 3.571449 3.313088 3.018600 2.938373 3.290363 18 H 3.439541 2.761776 2.513786 2.977846 3.491861 19 H 4.634001 4.330906 4.017942 3.967744 4.353588 20 H 2.539245 2.774909 3.451819 3.514092 3.003240 21 H 4.026975 4.337565 4.635578 4.355880 3.969608 22 H 4.531645 5.407031 5.136381 3.844557 3.350748 23 H 5.136213 5.416050 4.547750 3.362636 3.840895 6 7 8 9 10 6 H 0.000000 7 H 2.672421 0.000000 8 O 4.498116 2.829298 0.000000 9 O 2.835707 4.499231 4.570781 0.000000 10 C 3.710977 2.529941 3.394901 4.907580 0.000000 11 C 2.542262 3.706860 4.916866 3.417682 2.740780 12 H 2.624282 4.462248 5.690306 3.171613 3.818808 13 H 4.461792 2.609056 3.132485 5.672331 1.086815 14 C 3.419222 2.803892 4.557167 5.223623 1.401703 15 C 2.818330 3.408391 5.217745 4.572730 2.410834 16 C 4.154483 3.613864 3.555625 4.443086 1.519340 17 C 3.611655 4.146992 4.447046 3.547963 2.567670 18 H 3.728904 4.495030 4.336278 2.817795 3.336477 19 H 4.521108 5.150045 5.434066 4.360602 3.281418 20 H 4.516934 3.752162 2.846296 4.339313 2.167306 21 H 5.150761 4.519021 4.376872 5.430863 2.113335 22 H 3.982780 3.021817 5.097884 6.122796 2.163226 23 H 3.041131 3.974051 6.118041 5.120968 3.389504 11 12 13 14 15 11 C 0.000000 12 H 1.087679 0.000000 13 H 3.817780 4.888120 0.000000 14 C 2.407498 3.391781 2.159466 0.000000 15 C 1.395683 2.153909 3.394575 1.403888 0.000000 16 C 2.567442 3.547604 2.224119 2.517775 2.919965 17 C 1.519760 2.223039 3.547037 2.922887 2.518373 18 H 2.166670 2.509433 4.216662 3.859485 3.403443 19 H 2.115100 2.582495 4.230619 3.465211 2.963025 20 H 3.347610 4.230215 2.507449 3.409013 3.865351 21 H 3.267145 4.216206 2.589980 2.948761 3.445446 22 H 3.384861 4.278311 2.491012 1.086395 2.160205 23 H 2.156572 2.482131 4.283157 2.160643 1.086437 16 17 18 19 20 16 C 0.000000 17 C 1.562859 0.000000 18 H 2.210998 1.093553 0.000000 19 H 2.184920 1.098785 1.745137 0.000000 20 H 1.093662 2.210555 2.362122 2.898609 0.000000 21 H 1.098797 2.184101 2.910040 2.280995 1.746361 22 H 3.488349 4.007706 4.941146 4.496941 4.313657 23 H 4.004531 3.487923 4.307663 3.808240 4.947941 21 22 23 21 H 0.000000 22 H 3.795943 0.000000 23 H 4.474381 2.483912 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.473871 1.162245 -0.200344 2 8 0 2.029462 0.000939 0.431648 3 6 0 1.476895 -1.161811 -0.203073 4 6 0 0.412061 -0.705745 -1.116860 5 6 0 0.409192 0.703004 -1.113370 6 1 0 0.111732 -1.334538 -1.939456 7 1 0 0.106722 1.337864 -1.930582 8 8 0 1.875881 2.286191 0.063330 9 8 0 1.880792 -2.284587 0.062809 10 6 0 -1.393082 1.371118 0.106593 11 6 0 -1.411965 -1.369574 0.095296 12 1 0 -1.285836 -2.444236 -0.015338 13 1 0 -1.252054 2.443734 0.002796 14 6 0 -2.331636 0.709425 -0.697179 15 6 0 -2.337882 -0.694443 -0.701451 16 6 0 -1.025893 0.774036 1.454576 17 6 0 -1.024336 -0.788793 1.445151 18 1 0 -0.064521 -1.189829 1.782468 19 1 0 -1.765844 -1.153510 2.169359 20 1 0 -0.072610 1.172074 1.813623 21 1 0 -1.781735 1.127429 2.169539 22 1 0 -2.877458 1.253880 -1.462620 23 1 0 -2.890832 -1.229990 -1.468119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1715863 0.8592667 0.6554446 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.1343289531 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490878982 A.U. after 17 cycles Convg = 0.5037D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000423626 0.000383230 -0.000424916 2 8 -0.001091145 0.000104969 -0.000667600 3 6 -0.000031656 0.000165468 -0.000399169 4 6 0.000498005 -0.000678891 0.000554264 5 6 0.000739990 -0.000675497 0.000783493 6 1 -0.000304420 0.000024149 -0.000289151 7 1 -0.000349325 0.000467220 -0.000655671 8 8 0.000489998 -0.000186455 0.000686348 9 8 0.000384975 0.000120466 0.000569034 10 6 0.001230798 0.001436322 -0.001494094 11 6 -0.002331485 0.001787312 0.001468869 12 1 0.000058235 -0.000454868 -0.000030678 13 1 0.000313645 -0.000105413 0.000039482 14 6 -0.001487704 -0.000959299 0.000802141 15 6 0.001684192 -0.001132365 -0.001114017 16 6 -0.000038995 0.000046134 0.000242318 17 6 0.000227671 0.000022869 0.000002079 18 1 0.000141794 0.000032564 -0.000022756 19 1 0.000092889 -0.000098574 -0.000038155 20 1 0.000043516 0.000038993 -0.000136197 21 1 -0.000049512 -0.000064500 0.000009332 22 1 0.000052382 -0.000133775 0.000121255 23 1 0.000149776 -0.000140059 -0.000006211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331485 RMS 0.000696520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002159789 RMS 0.000280419 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 11 12 13 14 15 16 17 18 19 20 22 23 25 26 27 28 29 30 31 32 Eigenvalues --- -0.03271 -0.00590 0.00166 0.00419 0.00920 Eigenvalues --- 0.01176 0.01308 0.01433 0.01617 0.02011 Eigenvalues --- 0.02145 0.02285 0.02677 0.02910 0.03046 Eigenvalues --- 0.03279 0.03437 0.03770 0.03939 0.04075 Eigenvalues --- 0.04297 0.04375 0.04444 0.05500 0.06367 Eigenvalues --- 0.06583 0.07192 0.07263 0.08201 0.08415 Eigenvalues --- 0.09414 0.10692 0.10835 0.11303 0.11374 Eigenvalues --- 0.13590 0.15338 0.17936 0.18595 0.21660 Eigenvalues --- 0.22306 0.22543 0.23801 0.25123 0.27586 Eigenvalues --- 0.28393 0.28689 0.28980 0.29297 0.29337 Eigenvalues --- 0.29474 0.29521 0.29845 0.30265 0.30563 Eigenvalues --- 0.32794 0.33218 0.34803 0.35039 0.40441 Eigenvalues --- 0.54506 0.83960 0.849591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00081 -0.00542 0.00093 -0.00065 -0.00866 R6 R7 R8 R9 R10 1 0.00178 -0.07080 -0.00356 0.48556 0.27889 R11 R12 R13 R14 R15 1 -0.00211 0.52531 0.00129 -0.03027 -0.00343 R16 R17 R18 R19 R20 1 -0.01129 -0.09687 -0.00407 0.05875 -0.00109 R21 R22 R23 R24 R25 1 0.00068 0.00726 -0.00080 0.00155 -0.00099 R26 A1 A2 A3 A4 1 0.00197 -0.00700 0.00271 0.00451 -0.00896 A5 A6 A7 A8 A9 1 -0.00251 -0.00078 0.00318 0.00854 0.02047 A10 A11 A12 A13 A14 1 -0.03902 -0.02924 0.03956 -0.02455 -0.04550 A15 A16 A17 A18 A19 1 -0.06861 -0.05007 0.01399 0.00220 -0.03897 A20 A21 A22 A23 A24 1 0.04756 -0.01175 -0.07382 -0.02030 -0.06652 A25 A26 A27 A28 A29 1 -0.04159 0.01724 0.00842 0.03081 -0.05341 A30 A31 A32 A33 A34 1 -0.03624 0.01414 0.01151 0.05232 0.01361 A35 A36 A37 A38 A39 1 -0.00161 -0.01691 0.01909 -0.00693 -0.01599 A40 A41 A42 A43 A44 1 0.01308 0.00726 -0.00947 0.00256 -0.01046 A45 A46 A47 A48 A49 1 -0.00533 0.01308 0.00271 -0.00443 0.00268 A50 A51 D1 D2 D3 1 -0.00844 -0.00771 -0.02575 -0.01404 0.01593 D4 D5 D6 D7 D8 1 -0.11678 -0.00884 0.00272 -0.12998 -0.02205 D9 D10 D11 D12 D13 1 0.02429 0.02930 -0.01301 0.12596 0.02724 D14 D15 D16 D17 D18 1 0.04728 -0.01876 0.12022 0.02150 0.04154 D19 D20 D21 D22 D23 1 -0.00170 0.12591 0.04158 -0.14425 -0.01664 D24 D25 D26 D27 D28 1 -0.10097 -0.05255 0.07506 -0.00927 -0.06216 D29 D30 D31 D32 D33 1 0.06545 -0.01888 0.01743 -0.01684 0.03049 D34 D35 D36 D37 D38 1 -0.00377 0.02091 -0.01336 0.00966 0.00963 D39 D40 D41 D42 D43 1 0.01664 0.00604 0.00601 0.01303 0.02448 D44 D45 D46 D47 D48 1 0.02444 0.03146 0.04058 0.06557 -0.01986 D49 D50 D51 D52 D53 1 0.00514 0.12154 0.14653 -0.01612 0.00328 D54 D55 D56 D57 D58 1 -0.00467 0.02759 0.04699 0.03904 -0.11067 D59 D60 D61 D62 D63 1 -0.09127 -0.09922 -0.06689 -0.08708 0.06938 D64 D65 D66 D67 D68 1 0.04919 -0.12972 -0.14992 0.05695 0.04107 D69 D70 D71 D72 D73 1 0.05130 -0.06417 -0.08005 -0.06982 0.12775 D74 D75 D76 D77 D78 1 0.11188 0.12210 0.00345 0.02234 -0.01926 D79 D80 D81 D82 D83 1 -0.00038 -0.01791 -0.00189 -0.01488 -0.03994 D84 D85 D86 D87 D88 1 -0.02393 -0.03692 -0.02858 -0.01257 -0.02555 RFO step: Lambda0=1.093041587D-05 Lambda=-5.92617005D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.020 Iteration 1 RMS(Cart)= 0.01809844 RMS(Int)= 0.00024285 Iteration 2 RMS(Cart)= 0.00029983 RMS(Int)= 0.00009586 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71011 0.00021 0.00000 0.00797 0.00793 2.71804 R2 2.78891 0.00028 0.00000 -0.00703 -0.00701 2.78190 R3 2.31010 0.00012 0.00000 0.00046 0.00046 2.31056 R4 2.71239 0.00007 0.00000 -0.00899 -0.00904 2.70336 R5 2.78815 0.00006 0.00000 0.00677 0.00678 2.79493 R6 2.31015 0.00011 0.00000 0.00024 0.00024 2.31039 R7 2.66216 -0.00013 0.00000 -0.00767 -0.00767 2.65449 R8 2.03726 0.00013 0.00000 0.00119 0.00119 2.03845 R9 4.32457 0.00004 0.00000 -0.06516 -0.06510 4.25946 R10 5.04191 -0.00007 0.00000 -0.08557 -0.08557 4.95633 R11 2.03738 0.00012 0.00000 -0.00040 -0.00040 2.03698 R12 4.30214 0.00009 0.00000 0.11840 0.11832 4.42046 R13 2.05378 0.00005 0.00000 0.00050 0.00050 2.05428 R14 2.64883 -0.00185 0.00000 -0.01410 -0.01405 2.63478 R15 2.87114 0.00025 0.00000 -0.00176 -0.00178 2.86936 R16 2.05542 -0.00046 0.00000 -0.00477 -0.00478 2.05063 R17 2.63746 0.00216 0.00000 0.01064 0.01068 2.64814 R18 2.87193 -0.00035 0.00000 0.00052 0.00051 2.87244 R19 2.65296 -0.00016 0.00000 0.00223 0.00233 2.65529 R20 2.05299 0.00001 0.00000 0.00009 0.00009 2.05308 R21 2.05307 0.00002 0.00000 -0.00016 -0.00016 2.05291 R22 2.95337 -0.00006 0.00000 0.00143 0.00139 2.95477 R23 2.06672 -0.00009 0.00000 -0.00027 -0.00027 2.06645 R24 2.07643 0.00000 0.00000 0.00034 0.00034 2.07676 R25 2.06651 -0.00012 0.00000 -0.00038 -0.00038 2.06613 R26 2.07640 0.00000 0.00000 -0.00022 -0.00022 2.07619 A1 1.87562 0.00017 0.00000 -0.00041 -0.00040 1.87522 A2 2.12006 -0.00009 0.00000 -0.00437 -0.00438 2.11568 A3 2.28734 -0.00008 0.00000 0.00470 0.00469 2.29203 A4 1.88806 -0.00014 0.00000 -0.00063 -0.00071 1.88735 A5 1.87687 0.00002 0.00000 0.00060 0.00058 1.87745 A6 2.11841 -0.00003 0.00000 0.00400 0.00400 2.12241 A7 2.28769 0.00002 0.00000 -0.00461 -0.00460 2.28309 A8 1.88498 0.00024 0.00000 -0.00175 -0.00176 1.88322 A9 2.08672 -0.00021 0.00000 -0.00975 -0.00984 2.07687 A10 1.72898 -0.00012 0.00000 -0.00346 -0.00341 1.72558 A11 1.57297 -0.00008 0.00000 -0.00776 -0.00778 1.56519 A12 2.19515 -0.00007 0.00000 -0.00165 -0.00193 2.19322 A13 1.86204 0.00005 0.00000 0.01779 0.01770 1.87973 A14 2.27742 -0.00005 0.00000 0.02511 0.02512 2.30254 A15 1.58373 0.00010 0.00000 0.00973 0.00975 1.59348 A16 1.32605 0.00009 0.00000 0.00362 0.00353 1.32958 A17 1.88729 -0.00023 0.00000 0.00402 0.00384 1.89113 A18 2.08069 0.00021 0.00000 0.01024 0.01001 2.09070 A19 1.71961 0.00029 0.00000 -0.00572 -0.00566 1.71396 A20 2.19881 -0.00008 0.00000 0.00502 0.00462 2.20343 A21 1.87173 -0.00006 0.00000 -0.01956 -0.01965 1.85208 A22 1.58207 0.00002 0.00000 -0.01144 -0.01133 1.57074 A23 1.70695 0.00003 0.00000 0.00326 0.00326 1.71021 A24 1.65515 0.00030 0.00000 -0.01420 -0.01402 1.64113 A25 1.74039 -0.00014 0.00000 -0.02545 -0.02536 1.71503 A26 2.09211 -0.00031 0.00000 -0.00102 -0.00118 2.09093 A27 2.02776 -0.00003 0.00000 0.00369 0.00355 2.03131 A28 2.07723 0.00025 0.00000 0.01320 0.01271 2.08994 A29 1.65699 -0.00018 0.00000 0.01108 0.01124 1.66823 A30 1.72776 0.00018 0.00000 0.02405 0.02413 1.75189 A31 2.09071 0.00006 0.00000 -0.00077 -0.00076 2.08995 A32 2.02456 0.00017 0.00000 0.00014 0.00022 2.02478 A33 2.08449 -0.00027 0.00000 -0.00876 -0.00917 2.07531 A34 2.06778 0.00032 0.00000 0.00446 0.00450 2.07228 A35 2.09884 -0.00027 0.00000 -0.00321 -0.00323 2.09561 A36 2.09067 -0.00002 0.00000 -0.00054 -0.00054 2.09013 A37 2.07035 -0.00038 0.00000 -0.00449 -0.00447 2.06588 A38 2.09676 0.00037 0.00000 0.00306 0.00303 2.09979 A39 2.09133 -0.00001 0.00000 -0.00062 -0.00064 2.09069 A40 1.96912 0.00018 0.00000 -0.00057 -0.00089 1.96823 A41 1.93788 -0.00003 0.00000 -0.00184 -0.00173 1.93615 A42 1.85944 -0.00013 0.00000 0.00352 0.00361 1.86306 A43 1.94449 -0.00007 0.00000 0.00153 0.00161 1.94610 A44 1.90310 0.00002 0.00000 0.00033 0.00044 1.90354 A45 1.84307 0.00003 0.00000 -0.00300 -0.00304 1.84002 A46 1.96844 -0.00019 0.00000 0.00083 0.00053 1.96897 A47 1.93659 -0.00006 0.00000 0.00281 0.00292 1.93951 A48 1.86131 0.00015 0.00000 -0.00443 -0.00435 1.85696 A49 1.94522 0.00015 0.00000 -0.00110 -0.00101 1.94421 A50 1.90421 -0.00004 0.00000 -0.00063 -0.00055 1.90367 A51 1.84137 -0.00001 0.00000 0.00239 0.00235 1.84371 D1 0.14324 -0.00032 0.00000 -0.01652 -0.01654 0.12670 D2 -3.01569 -0.00041 0.00000 -0.02097 -0.02098 -3.03667 D3 -0.08979 0.00020 0.00000 0.02286 0.02291 -0.06687 D4 -2.76124 0.00042 0.00000 -0.01416 -0.01424 -2.77548 D5 1.85409 0.00019 0.00000 0.00034 0.00027 1.85436 D6 3.07141 0.00031 0.00000 0.02802 0.02810 3.09951 D7 0.39996 0.00053 0.00000 -0.00901 -0.00905 0.39090 D8 -1.26790 0.00029 0.00000 0.00550 0.00546 -1.26244 D9 -0.14190 0.00032 0.00000 0.00472 0.00475 -0.13715 D10 3.01965 0.00033 0.00000 0.00538 0.00541 3.02506 D11 0.08576 -0.00017 0.00000 0.00997 0.00993 0.09570 D12 2.75597 -0.00025 0.00000 -0.01473 -0.01471 2.74126 D13 -1.85070 -0.00025 0.00000 -0.00752 -0.00748 -1.85818 D14 -2.23744 -0.00016 0.00000 -0.01353 -0.01356 -2.25100 D15 -3.07844 -0.00019 0.00000 0.00937 0.00934 -3.06910 D16 -0.40824 -0.00027 0.00000 -0.01533 -0.01530 -0.42354 D17 1.26828 -0.00027 0.00000 -0.00812 -0.00807 1.26021 D18 0.88154 -0.00018 0.00000 -0.01413 -0.01415 0.86739 D19 0.00243 -0.00002 0.00000 -0.01966 -0.01970 -0.01727 D20 2.63352 -0.00016 0.00000 0.02231 0.02234 2.65586 D21 -1.83657 -0.00022 0.00000 -0.00655 -0.00658 -1.84315 D22 -2.63066 0.00011 0.00000 0.00977 0.00974 -2.62092 D23 0.00042 -0.00004 0.00000 0.05174 0.05178 0.05220 D24 1.81352 -0.00010 0.00000 0.02288 0.02286 1.83638 D25 1.84696 -0.00003 0.00000 -0.01677 -0.01677 1.83019 D26 -1.80514 -0.00018 0.00000 0.02521 0.02527 -1.77987 D27 0.00796 -0.00024 0.00000 -0.00366 -0.00365 0.00431 D28 1.85745 0.00008 0.00000 -0.01780 -0.01787 1.83957 D29 -1.79465 -0.00007 0.00000 0.02417 0.02416 -1.77049 D30 0.01844 -0.00013 0.00000 -0.00469 -0.00475 0.01369 D31 2.96368 -0.00002 0.00000 0.00555 0.00564 2.96932 D32 0.85416 0.00027 0.00000 0.00728 0.00725 0.86141 D33 1.00900 -0.00025 0.00000 0.00358 0.00368 1.01268 D34 -1.10052 0.00004 0.00000 0.00531 0.00529 -1.09523 D35 -1.22317 -0.00022 0.00000 -0.00288 -0.00289 -1.22606 D36 2.95050 0.00006 0.00000 -0.00116 -0.00128 2.94921 D37 1.19262 0.00014 0.00000 0.00895 0.00893 1.20155 D38 -2.97753 -0.00011 0.00000 0.00551 0.00537 -2.97216 D39 -0.87346 0.00020 0.00000 0.01055 0.01056 -0.86290 D40 -3.13423 -0.00001 0.00000 0.00543 0.00542 -3.12881 D41 -1.02120 -0.00026 0.00000 0.00198 0.00186 -1.01934 D42 1.08287 0.00004 0.00000 0.00703 0.00705 1.08992 D43 -0.89631 -0.00010 0.00000 0.00117 0.00125 -0.89506 D44 1.21671 -0.00035 0.00000 -0.00228 -0.00231 1.21440 D45 -2.96240 -0.00005 0.00000 0.00276 0.00288 -2.95952 D46 1.18235 0.00004 0.00000 -0.01497 -0.01500 1.16735 D47 -1.71631 -0.00009 0.00000 -0.01823 -0.01831 -1.73461 D48 2.96027 0.00018 0.00000 -0.01994 -0.01985 2.94041 D49 0.06161 0.00006 0.00000 -0.02321 -0.02316 0.03845 D50 -0.63143 -0.00003 0.00000 0.02014 0.02028 -0.61115 D51 2.75310 -0.00016 0.00000 0.01688 0.01697 2.77007 D52 -1.15982 -0.00012 0.00000 -0.01703 -0.01693 -1.17675 D53 1.03727 -0.00011 0.00000 -0.01690 -0.01686 1.02041 D54 3.03571 -0.00016 0.00000 -0.01941 -0.01932 3.01639 D55 -2.97055 -0.00006 0.00000 -0.00793 -0.00784 -2.97839 D56 -0.77347 -0.00005 0.00000 -0.00780 -0.00777 -0.78123 D57 1.22497 -0.00010 0.00000 -0.01031 -0.01023 1.21474 D58 0.60493 0.00022 0.00000 -0.04526 -0.04534 0.55959 D59 2.80201 0.00023 0.00000 -0.04514 -0.04526 2.75675 D60 -1.48273 0.00018 0.00000 -0.04764 -0.04772 -1.53046 D61 -1.17987 0.00008 0.00000 -0.01903 -0.01909 -1.19895 D62 1.72420 0.00003 0.00000 -0.02879 -0.02879 1.69541 D63 -2.96400 0.00008 0.00000 -0.00983 -0.00989 -2.97389 D64 -0.05994 0.00003 0.00000 -0.01959 -0.01959 -0.07953 D65 0.62188 0.00013 0.00000 0.01380 0.01370 0.63558 D66 -2.75724 0.00007 0.00000 0.00403 0.00400 -2.75325 D67 1.18032 -0.00012 0.00000 -0.01400 -0.01402 1.16631 D68 -1.01619 -0.00013 0.00000 -0.01541 -0.01540 -1.03159 D69 -3.01300 -0.00018 0.00000 -0.01719 -0.01722 -3.03022 D70 2.98857 0.00012 0.00000 -0.01638 -0.01639 2.97218 D71 0.79206 0.00011 0.00000 -0.01779 -0.01778 0.77428 D72 -1.20476 0.00006 0.00000 -0.01956 -0.01959 -1.22435 D73 -0.58099 0.00005 0.00000 -0.03925 -0.03924 -0.62023 D74 -2.77749 0.00004 0.00000 -0.04067 -0.04063 -2.81813 D75 1.50887 0.00000 0.00000 -0.04244 -0.04245 1.46643 D76 0.00172 -0.00005 0.00000 -0.00632 -0.00628 -0.00456 D77 -2.90310 -0.00005 0.00000 0.00290 0.00286 -2.90024 D78 2.90154 0.00004 0.00000 -0.00345 -0.00337 2.89817 D79 -0.00328 0.00004 0.00000 0.00577 0.00577 0.00249 D80 -0.01586 0.00016 0.00000 0.05399 0.05398 0.03812 D81 2.17599 0.00005 0.00000 0.05753 0.05750 2.23349 D82 -2.08079 0.00011 0.00000 0.05943 0.05945 -2.02134 D83 -2.20939 0.00012 0.00000 0.05569 0.05572 -2.15367 D84 -0.01754 0.00002 0.00000 0.05923 0.05923 0.04169 D85 2.00887 0.00008 0.00000 0.06112 0.06118 2.07005 D86 2.04641 0.00011 0.00000 0.05826 0.05824 2.10465 D87 -2.04492 0.00001 0.00000 0.06180 0.06175 -1.98317 D88 -0.01851 0.00006 0.00000 0.06370 0.06370 0.04519 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.079583 0.001800 NO RMS Displacement 0.018113 0.001200 NO Predicted change in Energy=-3.834265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400168 -1.121788 -0.251200 2 8 0 -1.956305 0.045502 0.378816 3 6 0 -1.337618 1.199727 -0.196926 4 6 0 -0.240391 0.729418 -1.070067 5 6 0 -0.292089 -0.673742 -1.110589 6 1 0 0.104512 1.369304 -1.867052 7 1 0 0.045330 -1.300847 -1.919788 8 8 0 -1.838440 -2.238655 -0.015595 9 8 0 -1.714455 2.330868 0.073780 10 6 0 1.482936 -1.427423 0.213471 11 6 0 1.509246 1.313613 0.225328 12 1 0 1.402001 2.388773 0.124948 13 1 0 1.328548 -2.495120 0.079572 14 6 0 2.453649 -0.767861 -0.539307 15 6 0 2.473138 0.637114 -0.534279 16 6 0 1.030610 -0.841220 1.539102 17 6 0 1.074303 0.721673 1.556089 18 1 0 0.119868 1.143840 1.882038 19 1 0 1.813357 1.052101 2.298852 20 1 0 0.041855 -1.217593 1.815661 21 1 0 1.715706 -1.227837 2.306511 22 1 0 3.029002 -1.312442 -1.282786 23 1 0 3.061371 1.171351 -1.275045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438324 0.000000 3 C 2.322992 1.430554 0.000000 4 C 2.332936 2.347629 1.479011 0.000000 5 C 1.472119 2.346328 2.331908 1.404697 0.000000 6 H 3.328750 3.323152 2.213102 1.078701 2.214399 7 H 2.214884 3.332083 3.336715 2.219378 1.077921 8 O 1.222695 2.320954 3.479392 3.532015 2.457471 9 O 3.482129 2.318282 1.222607 2.458839 3.528956 10 C 2.936260 3.745027 3.876321 3.044551 2.339206 11 C 3.823997 3.693468 2.880261 2.254010 2.996509 12 H 4.507513 4.102875 3.003822 2.622779 3.711535 13 H 3.072676 4.163480 4.564732 3.765752 2.712999 14 C 3.880744 4.577358 4.285129 3.127523 2.806118 15 C 4.263376 4.561109 3.866808 2.767459 3.113994 16 C 3.031927 3.324786 3.575997 3.300017 2.966217 17 C 3.575983 3.320808 3.019762 2.936866 3.305357 18 H 3.463277 2.788640 2.539583 3.002742 3.525497 19 H 4.642769 4.348578 4.022356 3.958740 4.362995 20 H 2.522008 2.766329 3.434659 3.492556 2.995035 21 H 4.032593 4.338325 4.634981 4.365598 4.001854 22 H 4.551710 5.427542 5.153392 3.860488 3.386330 23 H 5.119773 5.401838 4.529266 3.337507 3.831071 6 7 8 9 10 6 H 0.000000 7 H 2.671327 0.000000 8 O 4.496701 2.837961 0.000000 9 O 2.828440 4.501167 4.572078 0.000000 10 C 3.748374 2.575563 3.426676 4.936352 0.000000 11 C 2.520801 3.685101 4.887091 3.383788 2.741188 12 H 2.586670 4.431116 5.650955 3.117413 3.818080 13 H 4.496819 2.659018 3.178780 5.705265 1.087080 14 C 3.442212 2.826624 4.567225 5.229826 1.394267 15 C 2.814743 3.401408 5.208530 4.557902 2.408722 16 C 4.164848 3.625734 3.549839 4.443500 1.518397 17 C 3.616327 4.151036 4.440474 3.544562 2.566753 18 H 3.755896 4.520612 4.344796 2.836120 3.354618 19 H 4.513926 5.143851 5.433356 4.362528 3.256690 20 H 4.500926 3.736378 2.816305 4.325546 2.165123 21 H 5.172980 4.545007 4.364159 5.423604 2.115380 22 H 4.010706 3.050935 5.114258 6.133054 2.154605 23 H 3.022031 3.952715 6.101024 5.096304 3.385374 11 12 13 14 15 11 C 0.000000 12 H 1.085148 0.000000 13 H 3.815802 4.884656 0.000000 14 C 2.410207 3.392865 2.152275 0.000000 15 C 1.401336 2.156438 3.390839 1.405118 0.000000 16 C 2.568735 3.545506 2.225843 2.519961 2.926647 17 C 1.520031 2.221435 3.548591 2.917531 2.516650 18 H 2.168844 2.506210 4.236958 3.868338 3.410754 19 H 2.111960 2.584911 4.212246 3.431818 2.938393 20 H 3.330075 4.208846 2.510310 3.400718 3.856591 21 H 3.291340 4.235268 2.591361 2.975704 3.481642 22 H 3.388249 4.281102 2.479172 1.086444 2.161021 23 H 2.163434 2.489097 4.275590 2.161291 1.086352 16 17 18 19 20 16 C 0.000000 17 C 1.563596 0.000000 18 H 2.210773 1.093350 0.000000 19 H 2.185080 1.098671 1.746441 0.000000 20 H 1.093517 2.212257 2.363653 2.919453 0.000000 21 H 1.098975 2.185205 2.889935 2.282041 1.744367 22 H 3.489795 4.002209 4.951009 4.460603 4.304929 23 H 4.011714 3.487975 4.315132 3.787412 4.937306 21 22 23 21 H 0.000000 22 H 3.822951 0.000000 23 H 4.516022 2.484016 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.462801 1.178344 -0.211857 2 8 0 2.035238 0.025002 0.429154 3 6 0 1.493259 -1.144359 -0.191602 4 6 0 0.421316 -0.705514 -1.111290 5 6 0 0.417145 0.699045 -1.130557 6 1 0 0.142150 -1.346560 -1.932705 7 1 0 0.093912 1.324293 -1.946951 8 8 0 1.842789 2.308288 0.059839 9 8 0 1.902724 -2.263342 0.082231 10 6 0 -1.449600 1.359978 0.114559 11 6 0 -1.363655 -1.379739 0.088653 12 1 0 -1.207514 -2.448020 -0.020624 13 1 0 -1.332951 2.434969 0.002623 14 6 0 -2.354644 0.673286 -0.693729 15 6 0 -2.316532 -0.731239 -0.708351 16 6 0 -1.038459 0.772343 1.452907 17 6 0 -1.018585 -0.791116 1.446940 18 1 0 -0.064547 -1.179270 1.813766 19 1 0 -1.778621 -1.162485 2.148016 20 1 0 -0.080628 1.184124 1.782715 21 1 0 -1.775347 1.119152 2.190787 22 1 0 -2.915126 1.205459 -1.457282 23 1 0 -2.845611 -1.277438 -1.484175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1703960 0.8575839 0.6548762 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7026581465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490872331 A.U. after 13 cycles Convg = 0.8695D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005427 -0.000375505 -0.000126625 2 8 -0.000847405 0.000047648 -0.000542105 3 6 -0.000249761 0.000277438 0.000132870 4 6 -0.000145667 0.001012941 -0.000526543 5 6 -0.000221679 -0.001509559 0.000330693 6 1 0.000049586 -0.000233940 -0.000127016 7 1 -0.000019531 0.000167792 -0.000085084 8 8 0.000228680 -0.000022322 0.000301813 9 8 0.000446871 -0.000027775 0.000426273 10 6 -0.000582228 -0.000780202 0.000943661 11 6 0.002402618 -0.001015281 -0.000772028 12 1 0.000191840 0.001304222 -0.000065365 13 1 0.000024871 0.000077338 0.000365787 14 6 0.000369519 0.000194467 -0.001105896 15 6 -0.001860774 0.001187041 0.001337231 16 6 -0.000133351 0.000119778 -0.000220393 17 6 0.000210913 -0.000579330 -0.000108304 18 1 -0.000129193 0.000015442 -0.000177113 19 1 -0.000081349 -0.000060522 0.000074838 20 1 0.000001872 -0.000057993 -0.000058503 21 1 0.000123721 0.000026996 -0.000109835 22 1 0.000109118 0.000099423 -0.000067889 23 1 0.000116754 0.000131904 0.000179532 ------------------------------------------------------------------- Cartesian Forces: Max 0.002402618 RMS 0.000608677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002092552 RMS 0.000274588 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 11 12 13 15 16 17 18 19 20 22 23 25 26 27 28 30 31 32 33 Eigenvalues --- -0.03129 0.00116 0.00187 0.00399 0.00893 Eigenvalues --- 0.01197 0.01291 0.01434 0.01613 0.02003 Eigenvalues --- 0.02112 0.02275 0.02689 0.02903 0.03047 Eigenvalues --- 0.03265 0.03437 0.03773 0.03919 0.04068 Eigenvalues --- 0.04293 0.04370 0.04444 0.05494 0.06370 Eigenvalues --- 0.06608 0.07193 0.07272 0.08211 0.08412 Eigenvalues --- 0.09402 0.10672 0.10844 0.11297 0.11357 Eigenvalues --- 0.13588 0.15335 0.17928 0.18590 0.21671 Eigenvalues --- 0.22317 0.22542 0.23797 0.25132 0.27619 Eigenvalues --- 0.28417 0.28690 0.28986 0.29305 0.29337 Eigenvalues --- 0.29478 0.29521 0.29845 0.30276 0.30592 Eigenvalues --- 0.33184 0.33235 0.34803 0.35090 0.40497 Eigenvalues --- 0.54547 0.83962 0.849581000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00171 -0.00650 0.00111 -0.00335 -0.00692 R6 R7 R8 R9 R10 1 0.00192 -0.07404 -0.00317 0.46495 0.25032 R11 R12 R13 R14 R15 1 -0.00189 0.55951 0.00168 -0.03865 -0.00324 R16 R17 R18 R19 R20 1 -0.01323 -0.08709 -0.00533 0.05926 -0.00096 R21 R22 R23 R24 R25 1 0.00059 0.00829 -0.00103 0.00154 -0.00125 R26 A1 A2 A3 A4 1 0.00195 -0.00646 0.00121 0.00549 -0.00985 A5 A6 A7 A8 A9 1 -0.00240 0.00029 0.00199 0.00926 0.01931 A10 A11 A12 A13 A14 1 -0.03902 -0.02904 0.04079 -0.01804 -0.03806 A15 A16 A17 A18 A19 1 -0.07013 -0.05286 0.01378 0.00301 -0.04000 A20 A21 A22 A23 A24 1 0.04638 -0.01862 -0.07483 -0.01900 -0.06878 A25 A26 A27 A28 A29 1 -0.04941 0.01408 0.00763 0.03332 -0.05010 A30 A31 A32 A33 A34 1 -0.02843 0.01441 0.01495 0.04942 0.01543 A35 A36 A37 A38 A39 1 -0.00328 -0.01733 0.01667 -0.00505 -0.01621 A40 A41 A42 A43 A44 1 0.01299 0.00618 -0.00807 0.00268 -0.00974 A45 A46 A47 A48 A49 1 -0.00634 0.01289 0.00373 -0.00586 0.00263 A50 A51 D1 D2 D3 1 -0.00855 -0.00700 -0.03162 -0.02116 0.02307 D4 D5 D6 D7 D8 1 -0.11994 -0.00966 0.01125 -0.13176 -0.02147 D9 D10 D11 D12 D13 1 0.02744 0.03303 -0.01152 0.12133 0.02147 D14 D15 D16 D17 D18 1 0.04029 -0.01785 0.11500 0.01514 0.03396 D19 D20 D21 D22 D23 1 -0.00699 0.13324 0.04036 -0.14239 -0.00216 D24 D25 D26 D27 D28 1 -0.09503 -0.05498 0.08525 -0.00762 -0.06307 D29 D30 D31 D32 D33 1 0.07717 -0.01571 0.01597 -0.01553 0.02717 D34 D35 D36 D37 D38 1 -0.00434 0.01767 -0.01383 0.01009 0.00721 D39 D40 D41 D42 D43 1 0.01847 0.00509 0.00221 0.01347 0.02286 D44 D45 D46 D47 D48 1 0.01998 0.03124 0.03388 0.06052 -0.02685 D49 D50 D51 D52 D53 1 -0.00021 0.12635 0.15299 -0.02386 -0.00530 D54 D55 D56 D57 D58 1 -0.01418 0.02278 0.04134 0.03246 -0.12655 D59 D60 D61 D62 D63 1 -0.10799 -0.11687 -0.07338 -0.09640 0.06555 D64 D65 D66 D67 D68 1 0.04253 -0.12423 -0.14725 0.04980 0.03323 D69 D70 D71 D72 D73 1 0.04291 -0.07121 -0.08779 -0.07810 0.11105 D74 D75 D76 D77 D78 1 0.09447 0.10416 0.00487 0.02618 -0.01973 D79 D80 D81 D82 D83 1 0.00157 0.00334 0.02057 0.00837 -0.01726 D84 D85 D86 D87 D88 1 -0.00002 -0.01223 -0.00516 0.01208 -0.00013 RFO step: Lambda0=7.551601459D-06 Lambda=-2.32086343D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01411938 RMS(Int)= 0.00015237 Iteration 2 RMS(Cart)= 0.00017220 RMS(Int)= 0.00007209 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71804 0.00038 0.00000 -0.00691 -0.00691 2.71113 R2 2.78190 0.00009 0.00000 0.00712 0.00719 2.78910 R3 2.31056 0.00000 0.00000 -0.00010 -0.00010 2.31046 R4 2.70336 0.00036 0.00000 0.00695 0.00688 2.71024 R5 2.79493 0.00030 0.00000 -0.00509 -0.00513 2.78979 R6 2.31039 -0.00007 0.00000 0.00012 0.00012 2.31051 R7 2.65449 0.00127 0.00000 0.00383 0.00379 2.65829 R8 2.03845 -0.00003 0.00000 -0.00059 -0.00059 2.03786 R9 4.25946 0.00028 0.00000 0.07142 0.07143 4.33089 R10 4.95633 0.00062 0.00000 0.08838 0.08839 5.04473 R11 2.03698 -0.00004 0.00000 0.00073 0.00073 2.03770 R12 4.42046 0.00005 0.00000 -0.08281 -0.08287 4.33759 R13 2.05428 -0.00012 0.00000 -0.00021 -0.00021 2.05407 R14 2.63478 0.00106 0.00000 0.00487 0.00492 2.63970 R15 2.86936 -0.00053 0.00000 0.00186 0.00185 2.87120 R16 2.05063 0.00085 0.00000 0.00248 0.00245 2.05308 R17 2.64814 -0.00209 0.00000 -0.00538 -0.00534 2.64281 R18 2.87244 0.00017 0.00000 -0.00150 -0.00150 2.87095 R19 2.65529 0.00054 0.00000 -0.00035 -0.00026 2.65503 R20 2.05308 0.00005 0.00000 0.00000 0.00000 2.05308 R21 2.05291 0.00000 0.00000 0.00012 0.00012 2.05302 R22 2.95477 -0.00016 0.00000 -0.00144 -0.00145 2.95332 R23 2.06645 0.00000 0.00000 -0.00003 -0.00003 2.06642 R24 2.07676 -0.00001 0.00000 -0.00029 -0.00029 2.07647 R25 2.06613 0.00007 0.00000 0.00029 0.00029 2.06643 R26 2.07619 -0.00002 0.00000 0.00030 0.00030 2.07649 A1 1.87522 -0.00007 0.00000 0.00197 0.00199 1.87721 A2 2.11568 0.00001 0.00000 0.00245 0.00243 2.11811 A3 2.29203 0.00006 0.00000 -0.00454 -0.00456 2.28747 A4 1.88735 0.00025 0.00000 0.00222 0.00205 1.88940 A5 1.87745 0.00001 0.00000 0.00008 -0.00009 1.87736 A6 2.12241 0.00006 0.00000 -0.00409 -0.00402 2.11840 A7 2.28309 -0.00007 0.00000 0.00388 0.00395 2.28705 A8 1.88322 -0.00021 0.00000 0.00366 0.00363 1.88685 A9 2.07687 0.00016 0.00000 0.00592 0.00589 2.08276 A10 1.72558 0.00014 0.00000 0.00173 0.00178 1.72736 A11 1.56519 0.00009 0.00000 0.00568 0.00568 1.57087 A12 2.19322 0.00007 0.00000 0.00164 0.00145 2.19467 A13 1.87973 -0.00008 0.00000 -0.01184 -0.01193 1.86780 A14 2.30254 0.00006 0.00000 -0.02008 -0.02004 2.28250 A15 1.59348 -0.00006 0.00000 -0.00949 -0.00946 1.58402 A16 1.32958 -0.00009 0.00000 -0.00335 -0.00343 1.32615 A17 1.89113 0.00006 0.00000 -0.00382 -0.00400 1.88713 A18 2.09070 0.00004 0.00000 -0.00496 -0.00529 2.08541 A19 1.71396 0.00006 0.00000 0.00962 0.00970 1.72366 A20 2.20343 -0.00010 0.00000 -0.00878 -0.00909 2.19434 A21 1.85208 -0.00014 0.00000 0.01292 0.01286 1.86494 A22 1.57074 0.00008 0.00000 0.01446 0.01460 1.58534 A23 1.71021 0.00001 0.00000 0.00085 0.00086 1.71107 A24 1.64113 -0.00013 0.00000 0.01199 0.01206 1.65319 A25 1.71503 0.00009 0.00000 0.01559 0.01564 1.73067 A26 2.09093 0.00032 0.00000 -0.00061 -0.00072 2.09021 A27 2.03131 -0.00008 0.00000 -0.00429 -0.00439 2.02692 A28 2.08994 -0.00023 0.00000 -0.00645 -0.00672 2.08322 A29 1.66823 0.00013 0.00000 -0.01245 -0.01238 1.65585 A30 1.75189 -0.00022 0.00000 -0.02156 -0.02146 1.73042 A31 2.08995 -0.00004 0.00000 0.00078 0.00078 2.09073 A32 2.02478 0.00013 0.00000 0.00211 0.00215 2.02693 A33 2.07531 -0.00004 0.00000 0.00687 0.00654 2.08185 A34 2.07228 -0.00031 0.00000 -0.00224 -0.00216 2.07012 A35 2.09561 0.00031 0.00000 0.00251 0.00248 2.09809 A36 2.09013 0.00004 0.00000 0.00054 0.00051 2.09064 A37 2.06588 0.00048 0.00000 0.00373 0.00378 2.06966 A38 2.09979 -0.00035 0.00000 -0.00123 -0.00129 2.09850 A39 2.09069 -0.00010 0.00000 -0.00002 -0.00006 2.09063 A40 1.96823 -0.00002 0.00000 0.00175 0.00167 1.96991 A41 1.93615 -0.00015 0.00000 0.00012 0.00015 1.93630 A42 1.86306 0.00006 0.00000 -0.00328 -0.00327 1.85979 A43 1.94610 0.00019 0.00000 -0.00037 -0.00035 1.94575 A44 1.90354 -0.00013 0.00000 -0.00019 -0.00016 1.90338 A45 1.84002 0.00004 0.00000 0.00182 0.00181 1.84183 A46 1.96897 0.00030 0.00000 0.00050 0.00044 1.96941 A47 1.93951 -0.00013 0.00000 -0.00360 -0.00359 1.93593 A48 1.85696 -0.00007 0.00000 0.00317 0.00319 1.86015 A49 1.94421 -0.00006 0.00000 0.00166 0.00168 1.94589 A50 1.90367 -0.00014 0.00000 -0.00023 -0.00022 1.90344 A51 1.84371 0.00008 0.00000 -0.00149 -0.00150 1.84222 D1 0.12670 -0.00027 0.00000 -0.01854 -0.01855 0.10815 D2 -3.03667 -0.00029 0.00000 -0.02386 -0.02387 -3.06054 D3 -0.06687 0.00014 0.00000 -0.00059 -0.00053 -0.06741 D4 -2.77548 0.00017 0.00000 0.03792 0.03797 -2.73751 D5 1.85436 0.00003 0.00000 0.01634 0.01631 1.87067 D6 3.09951 0.00016 0.00000 0.00533 0.00536 3.10487 D7 0.39090 0.00019 0.00000 0.04384 0.04387 0.43477 D8 -1.26244 0.00005 0.00000 0.02226 0.02220 -1.24024 D9 -0.13715 0.00030 0.00000 0.02976 0.02979 -0.10737 D10 3.02506 0.00029 0.00000 0.03572 0.03573 3.06079 D11 0.09570 -0.00025 0.00000 -0.03039 -0.03039 0.06531 D12 2.74126 -0.00021 0.00000 -0.01050 -0.01045 2.73080 D13 -1.85818 -0.00016 0.00000 -0.01926 -0.01917 -1.87734 D14 -2.25100 -0.00028 0.00000 -0.01207 -0.01209 -2.26309 D15 -3.06910 -0.00023 0.00000 -0.03723 -0.03725 -3.10635 D16 -0.42354 -0.00019 0.00000 -0.01734 -0.01732 -0.44086 D17 1.26021 -0.00014 0.00000 -0.02610 -0.02603 1.23418 D18 0.86739 -0.00026 0.00000 -0.01891 -0.01895 0.84843 D19 -0.01727 0.00006 0.00000 0.01855 0.01856 0.00129 D20 2.65586 0.00008 0.00000 -0.02179 -0.02167 2.63419 D21 -1.84315 0.00003 0.00000 0.00382 0.00382 -1.83933 D22 -2.62092 -0.00001 0.00000 -0.00464 -0.00466 -2.62558 D23 0.05220 0.00001 0.00000 -0.04497 -0.04489 0.00732 D24 1.83638 -0.00004 0.00000 -0.01937 -0.01940 1.81698 D25 1.83019 0.00010 0.00000 0.01700 0.01700 1.84719 D26 -1.77987 0.00012 0.00000 -0.02333 -0.02322 -1.80310 D27 0.00431 0.00007 0.00000 0.00227 0.00226 0.00657 D28 1.83957 0.00002 0.00000 0.01861 0.01855 1.85812 D29 -1.77049 0.00003 0.00000 -0.02172 -0.02168 -1.79217 D30 0.01369 -0.00002 0.00000 0.00388 0.00381 0.01750 D31 2.96932 -0.00002 0.00000 -0.00298 -0.00292 2.96640 D32 0.86141 0.00003 0.00000 -0.00195 -0.00206 0.85935 D33 1.01268 0.00018 0.00000 -0.00415 -0.00405 1.00863 D34 -1.09523 0.00023 0.00000 -0.00311 -0.00319 -1.09842 D35 -1.22606 0.00015 0.00000 0.00142 0.00146 -1.22460 D36 2.94921 0.00020 0.00000 0.00245 0.00232 2.95154 D37 1.20155 -0.00006 0.00000 -0.00686 -0.00687 1.19468 D38 -2.97216 0.00024 0.00000 -0.00488 -0.00493 -2.97709 D39 -0.86290 0.00000 0.00000 -0.00632 -0.00631 -0.86921 D40 -3.12881 -0.00001 0.00000 -0.00391 -0.00391 -3.13272 D41 -1.01934 0.00029 0.00000 -0.00192 -0.00197 -1.02131 D42 1.08992 0.00005 0.00000 -0.00337 -0.00335 1.08657 D43 -0.89506 -0.00012 0.00000 -0.00505 -0.00500 -0.90006 D44 1.21440 0.00018 0.00000 -0.00306 -0.00305 1.21135 D45 -2.95952 -0.00006 0.00000 -0.00451 -0.00443 -2.96396 D46 1.16735 0.00022 0.00000 0.01504 0.01505 1.18241 D47 -1.73461 0.00003 0.00000 0.01114 0.01111 -1.72351 D48 2.94041 0.00021 0.00000 0.02310 0.02316 2.96357 D49 0.03845 0.00002 0.00000 0.01920 0.01921 0.05766 D50 -0.61115 0.00023 0.00000 -0.00910 -0.00904 -0.62019 D51 2.77007 0.00005 0.00000 -0.01301 -0.01299 2.75708 D52 -1.17675 -0.00011 0.00000 0.00291 0.00292 -1.17383 D53 1.02041 0.00001 0.00000 0.00388 0.00388 1.02429 D54 3.01639 0.00002 0.00000 0.00427 0.00428 3.02067 D55 -2.97839 -0.00015 0.00000 -0.00540 -0.00536 -2.98375 D56 -0.78123 -0.00003 0.00000 -0.00444 -0.00440 -0.78564 D57 1.21474 -0.00002 0.00000 -0.00405 -0.00400 1.21074 D58 0.55959 -0.00027 0.00000 0.02487 0.02484 0.58443 D59 2.75675 -0.00014 0.00000 0.02583 0.02579 2.78254 D60 -1.53046 -0.00014 0.00000 0.02622 0.02619 -1.50427 D61 -1.19895 0.00001 0.00000 0.01659 0.01652 -1.18243 D62 1.69541 0.00015 0.00000 0.02782 0.02779 1.72320 D63 -2.97389 -0.00001 0.00000 0.00921 0.00917 -2.96472 D64 -0.07953 0.00013 0.00000 0.02045 0.02044 -0.05909 D65 0.63558 -0.00017 0.00000 -0.01435 -0.01441 0.62117 D66 -2.75325 -0.00004 0.00000 -0.00312 -0.00314 -2.75639 D67 1.16631 0.00010 0.00000 0.00432 0.00432 1.17063 D68 -1.03159 0.00005 0.00000 0.00459 0.00460 -1.02699 D69 -3.03022 0.00006 0.00000 0.00638 0.00638 -3.02384 D70 2.97218 -0.00003 0.00000 0.00769 0.00768 2.97985 D71 0.77428 -0.00008 0.00000 0.00796 0.00795 0.78223 D72 -1.22435 -0.00007 0.00000 0.00975 0.00974 -1.21461 D73 -0.62023 0.00009 0.00000 0.02998 0.03000 -0.59023 D74 -2.81813 0.00004 0.00000 0.03025 0.03027 -2.78785 D75 1.46643 0.00005 0.00000 0.03205 0.03206 1.49849 D76 -0.00456 -0.00012 0.00000 0.00530 0.00529 0.00073 D77 -2.90024 -0.00022 0.00000 -0.00569 -0.00574 -2.90599 D78 2.89817 0.00011 0.00000 0.00947 0.00950 2.90768 D79 0.00249 0.00001 0.00000 -0.00152 -0.00154 0.00095 D80 0.03812 -0.00011 0.00000 -0.03397 -0.03397 0.00415 D81 2.23349 -0.00009 0.00000 -0.03708 -0.03708 2.19641 D82 -2.02134 -0.00012 0.00000 -0.03808 -0.03807 -2.05941 D83 -2.15367 -0.00005 0.00000 -0.03521 -0.03520 -2.18887 D84 0.04169 -0.00003 0.00000 -0.03832 -0.03832 0.00338 D85 2.07005 -0.00006 0.00000 -0.03932 -0.03931 2.03075 D86 2.10465 -0.00014 0.00000 -0.03711 -0.03711 2.06754 D87 -1.98317 -0.00012 0.00000 -0.04022 -0.04023 -2.02340 D88 0.04519 -0.00014 0.00000 -0.04122 -0.04122 0.00397 Item Value Threshold Converged? Maximum Force 0.002093 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.065567 0.001800 NO RMS Displacement 0.014127 0.001200 NO Predicted change in Energy=-1.192687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402460 -1.131163 -0.247876 2 8 0 -1.976715 0.034696 0.359807 3 6 0 -1.343362 1.192336 -0.202026 4 6 0 -0.248123 0.722280 -1.073201 5 6 0 -0.283437 -0.683728 -1.099902 6 1 0 0.103957 1.358848 -1.869284 7 1 0 0.042977 -1.306348 -1.917545 8 8 0 -1.827840 -2.251053 -0.003439 9 8 0 -1.710924 2.322162 0.086615 10 6 0 1.460463 -1.418002 0.199449 11 6 0 1.533635 1.323704 0.236765 12 1 0 1.436697 2.401357 0.138660 13 1 0 1.305696 -2.486310 0.071916 14 6 0 2.443598 -0.765682 -0.548323 15 6 0 2.481498 0.638670 -0.530126 16 6 0 1.029997 -0.834075 1.534450 17 6 0 1.074798 0.727952 1.556855 18 1 0 0.114706 1.151908 1.863840 19 1 0 1.797860 1.055318 2.316748 20 1 0 0.045879 -1.210715 1.826682 21 1 0 1.729498 -1.223863 2.286897 22 1 0 3.015632 -1.311392 -1.293531 23 1 0 3.081933 1.171854 -1.261897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434669 0.000000 3 C 2.324702 1.434197 0.000000 4 C 2.334288 2.348257 1.476295 0.000000 5 C 1.475926 2.348206 2.334360 1.406704 0.000000 6 H 3.331427 3.324368 2.214093 1.078391 2.216786 7 H 2.215350 3.326243 3.332921 2.216526 1.078306 8 O 1.222641 2.319215 3.482970 3.532789 2.458438 9 O 3.483172 2.319003 1.222670 2.458574 3.532834 10 C 2.911821 3.735002 3.851815 3.019885 2.295355 11 C 3.857706 3.741555 2.913229 2.291807 3.019637 12 H 4.548507 4.159492 3.050660 2.669555 3.743080 13 H 3.045127 4.148805 4.541474 3.744422 2.673538 14 C 3.875049 4.583064 4.277245 3.120078 2.783464 15 C 4.277512 4.586113 3.878628 2.784377 3.117411 16 C 3.030148 3.342883 3.571347 3.294795 2.947460 17 C 3.584714 3.350412 3.026023 2.944036 3.300909 18 H 3.460282 2.807904 2.528913 2.990391 3.508824 19 H 4.647585 4.372495 4.028682 3.973502 4.362290 20 H 2.531364 2.791713 3.438066 3.497459 2.991831 21 H 4.030239 4.362758 4.634136 4.357603 3.976689 22 H 4.543722 5.428537 5.144012 3.851813 3.363824 23 H 5.142169 5.432585 4.550493 3.365561 3.846446 6 7 8 9 10 6 H 0.000000 7 H 2.666331 0.000000 8 O 4.499400 2.838350 0.000000 9 O 2.836778 4.500991 4.575595 0.000000 10 C 3.718959 2.550176 3.398245 4.905023 0.000000 11 C 2.545713 3.712180 4.912850 3.398033 2.742935 12 H 2.625806 4.462904 5.685271 3.149048 3.819916 13 H 4.471876 2.635285 3.143258 5.676409 1.086968 14 C 3.425271 2.816037 4.555041 5.215169 1.396868 15 C 2.822180 3.413856 5.215198 4.559706 2.409293 16 C 4.153536 3.621260 3.541208 4.423879 1.519374 17 C 3.616488 4.156259 4.442330 3.530348 2.568347 18 H 3.738871 4.510770 4.340548 2.803739 3.344502 19 H 4.525959 5.156193 5.427804 4.346258 3.273241 20 H 4.501798 3.745449 2.818238 4.312239 2.166079 21 H 5.156221 4.530837 4.353780 5.408515 2.113648 22 H 3.992433 3.037448 5.099658 6.119465 2.158450 23 H 3.045033 3.975753 6.116035 5.110105 3.387042 11 12 13 14 15 11 C 0.000000 12 H 1.086443 0.000000 13 H 3.820384 4.889878 0.000000 14 C 2.410380 3.393514 2.154084 0.000000 15 C 1.398513 2.155446 3.392708 1.404982 0.000000 16 C 2.567810 3.547063 2.223712 2.518113 2.922039 17 C 1.519240 2.223181 3.548217 2.921701 2.518386 18 H 2.165698 2.506996 4.226829 3.862567 3.405318 19 H 2.113806 2.585794 4.221922 3.455670 2.957304 20 H 3.341336 4.222660 2.508681 3.404079 3.860959 21 H 3.275896 4.224082 2.584476 2.959450 3.459791 22 H 3.388488 4.281205 2.483699 1.086442 2.161211 23 H 2.160156 2.485968 4.279748 2.161182 1.086414 16 17 18 19 20 16 C 0.000000 17 C 1.562830 0.000000 18 H 2.211421 1.093506 0.000000 19 H 2.184356 1.098829 1.745698 0.000000 20 H 1.093501 2.211314 2.363918 2.905944 0.000000 21 H 1.098823 2.184302 2.903587 2.280402 1.745434 22 H 3.488274 4.006303 4.944918 4.485355 4.308746 23 H 4.006713 3.488696 4.309880 3.803830 4.943033 21 22 23 21 H 0.000000 22 H 3.805426 0.000000 23 H 4.490265 2.484333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.484361 -1.160415 -0.204211 2 8 0 -2.056289 0.004323 0.407802 3 6 0 -1.477347 1.164276 -0.205594 4 6 0 -0.413828 0.701369 -1.118881 5 6 0 -0.417576 -0.705329 -1.117022 6 1 0 -0.114688 1.329468 -1.942856 7 1 0 -0.115729 -1.336857 -1.937268 8 8 0 -1.871493 -2.284385 0.081570 9 8 0 -1.857102 2.291186 0.078628 10 6 0 1.402407 -1.374025 0.111458 11 6 0 1.413322 1.368826 0.092896 12 1 0 1.286761 2.441841 -0.021028 13 1 0 1.266736 -2.447885 0.011869 14 6 0 2.333641 -0.715085 -0.694668 15 6 0 2.339609 0.689845 -0.705111 16 6 0 1.021996 -0.773064 1.454080 17 6 0 1.031378 0.789709 1.444500 18 1 0 0.077239 1.198178 1.788776 19 1 0 1.781705 1.148440 2.162655 20 1 0 0.061832 -1.165662 1.800051 21 1 0 1.765162 -1.131839 2.179612 22 1 0 2.882396 -1.262780 -1.455757 23 1 0 2.892208 1.221461 -1.474731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1705603 0.8574591 0.6539970 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.5119828317 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -612.490979184 A.U. after 17 cycles Convg = 0.5416D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129194 -0.000148461 0.000088631 2 8 0.000065690 -0.000028618 0.000041576 3 6 0.000033614 0.000033868 0.000068155 4 6 -0.000270276 0.000120209 -0.000282339 5 6 -0.000317408 0.000151455 -0.000096686 6 1 0.000207019 -0.000021466 0.000096030 7 1 0.000051337 -0.000102389 0.000124675 8 8 -0.000035685 -0.000019647 -0.000036604 9 8 -0.000004545 0.000008214 -0.000049940 10 6 -0.000163605 -0.000410504 0.000354640 11 6 0.000662962 -0.000626859 -0.000384826 12 1 -0.000054330 0.000324792 -0.000059931 13 1 -0.000116158 0.000019574 0.000012874 14 6 0.000363991 0.000295646 -0.000191356 15 6 -0.000484093 0.000404173 0.000526227 16 6 0.000029598 -0.000004102 -0.000098571 17 6 0.000067460 -0.000053896 -0.000047966 18 1 -0.000008996 0.000019340 0.000010338 19 1 -0.000014029 0.000014374 0.000005774 20 1 -0.000036870 -0.000025964 -0.000009354 21 1 -0.000003972 -0.000010510 0.000004801 22 1 -0.000052569 0.000026658 -0.000055778 23 1 -0.000048329 0.000034113 -0.000020369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662962 RMS 0.000202891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000738661 RMS 0.000083870 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Eigenvalues --- -0.02980 0.00101 0.00219 0.00431 0.00909 Eigenvalues --- 0.01219 0.01301 0.01444 0.01622 0.02003 Eigenvalues --- 0.02163 0.02275 0.02705 0.02913 0.03051 Eigenvalues --- 0.03276 0.03463 0.03767 0.03939 0.04076 Eigenvalues --- 0.04298 0.04368 0.04457 0.05509 0.06358 Eigenvalues --- 0.06579 0.07194 0.07265 0.08190 0.08394 Eigenvalues --- 0.09405 0.10703 0.10879 0.11296 0.11390 Eigenvalues --- 0.13599 0.15345 0.17937 0.18610 0.21695 Eigenvalues --- 0.22338 0.22567 0.23808 0.25155 0.27664 Eigenvalues --- 0.28428 0.28690 0.28993 0.29313 0.29339 Eigenvalues --- 0.29484 0.29522 0.29847 0.30306 0.30612 Eigenvalues --- 0.33233 0.33848 0.34803 0.35243 0.40579 Eigenvalues --- 0.54578 0.83966 0.849611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00131 -0.00630 0.00099 -0.00402 -0.00517 R6 R7 R8 R9 R10 1 0.00192 -0.07390 -0.00360 0.46565 0.25154 R11 R12 R13 R14 R15 1 -0.00158 0.56941 0.00133 -0.03925 -0.00474 R16 R17 R18 R19 R20 1 -0.01267 -0.08914 -0.00506 0.06153 -0.00085 R21 R22 R23 R24 R25 1 0.00064 0.00798 -0.00081 0.00147 -0.00094 R26 A1 A2 A3 A4 1 0.00173 -0.00754 0.00130 0.00651 -0.00897 A5 A6 A7 A8 A9 1 -0.00113 -0.00036 0.00125 0.00685 0.02175 A10 A11 A12 A13 A14 1 -0.03582 -0.02325 0.03689 -0.01758 -0.03623 A15 A16 A17 A18 A19 1 -0.07088 -0.05662 0.01617 0.00374 -0.04193 A20 A21 A22 A23 A24 1 0.04689 -0.01876 -0.07014 -0.01613 -0.07142 A25 A26 A27 A28 A29 1 -0.05036 0.01726 0.00773 0.03458 -0.04722 A30 A31 A32 A33 A34 1 -0.03061 0.01304 0.01545 0.04653 0.01454 A35 A36 A37 A38 A39 1 -0.00060 -0.01827 0.01864 -0.00576 -0.01738 A40 A41 A42 A43 A44 1 0.01391 0.00580 -0.00899 0.00459 -0.01251 A45 A46 A47 A48 A49 1 -0.00534 0.01360 0.00352 -0.00652 0.00314 A50 A51 D1 D2 D3 1 -0.00932 -0.00668 -0.04418 -0.03499 0.02839 D4 D5 D6 D7 D8 1 -0.11026 -0.00459 0.01813 -0.12052 -0.01484 D9 D10 D11 D12 D13 1 0.04195 0.05026 -0.02320 0.10762 0.00876 D14 D15 D16 D17 D18 1 0.02489 -0.03264 0.09817 -0.00069 0.01544 D19 D20 D21 D22 D23 1 -0.00300 0.13102 0.04567 -0.13837 -0.00435 D24 D25 D26 D27 D28 1 -0.08970 -0.04813 0.08588 0.00054 -0.05140 D29 D30 D31 D32 D33 1 0.08262 -0.00272 0.00724 -0.02355 0.01912 D34 D35 D36 D37 D38 1 -0.01167 0.01214 -0.01865 0.00067 0.00016 D39 D40 D41 D42 D43 1 0.00922 -0.00355 -0.00406 0.00500 0.01438 D44 D45 D46 D47 D48 1 0.01386 0.02293 0.03430 0.05736 -0.02402 D49 D50 D51 D52 D53 1 -0.00096 0.12826 0.15132 -0.02353 -0.00194 D54 D55 D56 D57 D58 1 -0.01034 0.02022 0.04181 0.03341 -0.12873 D59 D60 D61 D62 D63 1 -0.10715 -0.11554 -0.07219 -0.09593 0.06629 D64 D65 D66 D67 D68 1 0.04255 -0.12583 -0.14957 0.05075 0.03318 D69 D70 D71 D72 D73 1 0.04293 -0.07214 -0.08970 -0.07995 0.11217 D74 D75 D76 D77 D78 1 0.09460 0.10435 0.00359 0.02564 -0.01695 D79 D80 D81 D82 D83 1 0.00511 0.00505 0.02297 0.01096 -0.01734 D84 D85 D86 D87 D88 1 0.00057 -0.01143 -0.00588 0.01203 0.00003 RFO step: Lambda0=1.986821705D-06 Lambda=-7.31820202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00406078 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71113 0.00003 0.00000 -0.00023 -0.00023 2.71090 R2 2.78910 -0.00005 0.00000 0.00009 0.00009 2.78919 R3 2.31046 0.00002 0.00000 0.00001 0.00001 2.31047 R4 2.71024 0.00008 0.00000 0.00064 0.00064 2.71088 R5 2.78979 -0.00002 0.00000 -0.00046 -0.00046 2.78933 R6 2.31051 0.00000 0.00000 -0.00004 -0.00004 2.31047 R7 2.65829 0.00008 0.00000 0.00098 0.00098 2.65926 R8 2.03786 -0.00001 0.00000 -0.00015 -0.00015 2.03771 R9 4.33089 0.00005 0.00000 -0.00275 -0.00276 4.32813 R10 5.04473 0.00008 0.00000 -0.00310 -0.00310 5.04163 R11 2.03770 -0.00002 0.00000 0.00002 0.00002 2.03773 R12 4.33759 0.00004 0.00000 -0.00879 -0.00879 4.32880 R13 2.05407 0.00000 0.00000 -0.00007 -0.00007 2.05400 R14 2.63970 0.00044 0.00000 0.00187 0.00187 2.64157 R15 2.87120 -0.00015 0.00000 -0.00010 -0.00010 2.87110 R16 2.05308 0.00027 0.00000 0.00106 0.00106 2.05414 R17 2.64281 -0.00074 0.00000 -0.00110 -0.00110 2.64170 R18 2.87095 0.00004 0.00000 0.00012 0.00012 2.87107 R19 2.65503 0.00006 0.00000 -0.00055 -0.00055 2.65448 R20 2.05308 0.00000 0.00000 -0.00001 -0.00001 2.05307 R21 2.05302 0.00000 0.00000 0.00004 0.00004 2.05306 R22 2.95332 0.00003 0.00000 0.00008 0.00008 2.95340 R23 2.06642 0.00004 0.00000 0.00011 0.00011 2.06653 R24 2.07647 0.00000 0.00000 -0.00002 -0.00002 2.07645 R25 2.06643 0.00002 0.00000 0.00008 0.00008 2.06651 R26 2.07649 0.00000 0.00000 -0.00004 -0.00004 2.07645 A1 1.87721 -0.00008 0.00000 -0.00013 -0.00013 1.87708 A2 2.11811 0.00005 0.00000 0.00027 0.00027 2.11838 A3 2.28747 0.00003 0.00000 -0.00012 -0.00012 2.28734 A4 1.88940 0.00005 0.00000 0.00018 0.00018 1.88958 A5 1.87736 -0.00002 0.00000 -0.00018 -0.00019 1.87718 A6 2.11840 0.00004 0.00000 -0.00001 -0.00001 2.11838 A7 2.28705 -0.00003 0.00000 0.00019 0.00020 2.28724 A8 1.88685 -0.00005 0.00000 -0.00004 -0.00004 1.88682 A9 2.08276 0.00007 0.00000 0.00166 0.00166 2.08442 A10 1.72736 0.00002 0.00000 -0.00170 -0.00170 1.72565 A11 1.57087 0.00000 0.00000 -0.00356 -0.00356 1.56731 A12 2.19467 0.00002 0.00000 -0.00012 -0.00012 2.19455 A13 1.86780 -0.00002 0.00000 -0.00113 -0.00113 1.86667 A14 2.28250 0.00003 0.00000 -0.00053 -0.00054 2.28196 A15 1.58402 -0.00005 0.00000 -0.00009 -0.00008 1.58393 A16 1.32615 -0.00006 0.00000 0.00161 0.00162 1.32777 A17 1.88713 0.00009 0.00000 -0.00005 -0.00005 1.88707 A18 2.08541 -0.00005 0.00000 -0.00121 -0.00121 2.08420 A19 1.72366 -0.00008 0.00000 0.00168 0.00168 1.72534 A20 2.19434 0.00000 0.00000 0.00051 0.00051 2.19484 A21 1.86494 0.00000 0.00000 0.00149 0.00148 1.86642 A22 1.58534 -0.00001 0.00000 -0.00154 -0.00154 1.58380 A23 1.71107 -0.00003 0.00000 -0.00098 -0.00097 1.71009 A24 1.65319 -0.00006 0.00000 0.00222 0.00222 1.65541 A25 1.73067 0.00003 0.00000 0.00064 0.00064 1.73131 A26 2.09021 0.00013 0.00000 0.00076 0.00076 2.09097 A27 2.02692 -0.00001 0.00000 -0.00015 -0.00015 2.02677 A28 2.08322 -0.00010 0.00000 -0.00143 -0.00143 2.08179 A29 1.65585 0.00008 0.00000 -0.00036 -0.00036 1.65549 A30 1.73042 -0.00004 0.00000 0.00106 0.00106 1.73149 A31 2.09073 -0.00003 0.00000 0.00018 0.00018 2.09091 A32 2.02693 0.00001 0.00000 -0.00005 -0.00004 2.02689 A33 2.08185 0.00003 0.00000 -0.00016 -0.00016 2.08169 A34 2.07012 -0.00009 0.00000 -0.00042 -0.00043 2.06969 A35 2.09809 0.00005 0.00000 0.00010 0.00010 2.09819 A36 2.09064 0.00002 0.00000 -0.00005 -0.00005 2.09059 A37 2.06966 0.00014 0.00000 0.00008 0.00008 2.06974 A38 2.09850 -0.00012 0.00000 -0.00034 -0.00034 2.09816 A39 2.09063 -0.00002 0.00000 0.00000 0.00000 2.09063 A40 1.96991 -0.00005 0.00000 -0.00040 -0.00041 1.96950 A41 1.93630 -0.00002 0.00000 -0.00025 -0.00025 1.93605 A42 1.85979 0.00003 0.00000 0.00041 0.00041 1.86020 A43 1.94575 0.00004 0.00000 0.00006 0.00006 1.94580 A44 1.90338 0.00000 0.00000 0.00010 0.00010 1.90348 A45 1.84183 -0.00001 0.00000 0.00016 0.00016 1.84199 A46 1.96941 0.00006 0.00000 0.00001 0.00000 1.96941 A47 1.93593 -0.00001 0.00000 0.00015 0.00015 1.93608 A48 1.86015 -0.00003 0.00000 0.00003 0.00003 1.86018 A49 1.94589 -0.00004 0.00000 -0.00006 -0.00006 1.94583 A50 1.90344 0.00001 0.00000 0.00004 0.00005 1.90349 A51 1.84222 0.00000 0.00000 -0.00018 -0.00018 1.84203 D1 0.10815 0.00000 0.00000 0.00139 0.00139 0.10953 D2 -3.06054 0.00001 0.00000 0.00189 0.00189 -3.05865 D3 -0.06741 0.00001 0.00000 0.00000 0.00000 -0.06741 D4 -2.73751 -0.00007 0.00000 0.00122 0.00122 -2.73629 D5 1.87067 0.00000 0.00000 0.00230 0.00230 1.87297 D6 3.10487 0.00000 0.00000 -0.00058 -0.00058 3.10429 D7 0.43477 -0.00008 0.00000 0.00064 0.00064 0.43541 D8 -1.24024 -0.00001 0.00000 0.00172 0.00171 -1.23852 D9 -0.10737 -0.00001 0.00000 -0.00221 -0.00220 -0.10957 D10 3.06079 0.00000 0.00000 -0.00208 -0.00207 3.05872 D11 0.06531 0.00001 0.00000 0.00219 0.00219 0.06750 D12 2.73080 0.00007 0.00000 0.00486 0.00486 2.73567 D13 -1.87734 0.00004 0.00000 0.00413 0.00413 -1.87321 D14 -2.26309 -0.00001 0.00000 0.00438 0.00438 -2.25871 D15 -3.10635 0.00000 0.00000 0.00204 0.00203 -3.10432 D16 -0.44086 0.00006 0.00000 0.00471 0.00471 -0.43615 D17 1.23418 0.00003 0.00000 0.00398 0.00398 1.23816 D18 0.84843 -0.00002 0.00000 0.00423 0.00423 0.85266 D19 0.00129 -0.00001 0.00000 -0.00135 -0.00135 -0.00005 D20 2.63419 0.00006 0.00000 -0.00327 -0.00327 2.63092 D21 -1.83933 0.00004 0.00000 -0.00385 -0.00385 -1.84318 D22 -2.62558 -0.00009 0.00000 -0.00485 -0.00486 -2.63044 D23 0.00732 -0.00002 0.00000 -0.00678 -0.00678 0.00054 D24 1.81698 -0.00004 0.00000 -0.00736 -0.00736 1.80963 D25 1.84719 -0.00002 0.00000 -0.00376 -0.00376 1.84343 D26 -1.80310 0.00005 0.00000 -0.00569 -0.00569 -1.80878 D27 0.00657 0.00003 0.00000 -0.00627 -0.00627 0.00030 D28 1.85812 -0.00004 0.00000 -0.00685 -0.00685 1.85127 D29 -1.79217 0.00002 0.00000 -0.00877 -0.00877 -1.80094 D30 0.01750 0.00001 0.00000 -0.00935 -0.00935 0.00815 D31 2.96640 0.00002 0.00000 0.00478 0.00477 2.97117 D32 0.85935 -0.00002 0.00000 0.00481 0.00481 0.86417 D33 1.00863 0.00007 0.00000 0.00582 0.00582 1.01444 D34 -1.09842 0.00003 0.00000 0.00586 0.00585 -1.09257 D35 -1.22460 0.00008 0.00000 0.00627 0.00627 -1.21833 D36 2.95154 0.00004 0.00000 0.00631 0.00631 2.95785 D37 1.19468 -0.00005 0.00000 0.00417 0.00417 1.19886 D38 -2.97709 0.00006 0.00000 0.00525 0.00525 -2.97184 D39 -0.86921 -0.00005 0.00000 0.00443 0.00442 -0.86479 D40 -3.13272 0.00002 0.00000 0.00520 0.00520 -3.12752 D41 -1.02131 0.00013 0.00000 0.00628 0.00628 -1.01503 D42 1.08657 0.00002 0.00000 0.00545 0.00546 1.09203 D43 -0.90006 0.00001 0.00000 0.00552 0.00552 -0.89454 D44 1.21135 0.00012 0.00000 0.00660 0.00660 1.21795 D45 -2.96396 0.00002 0.00000 0.00577 0.00577 -2.95819 D46 1.18241 -0.00001 0.00000 -0.00084 -0.00084 1.18156 D47 -1.72351 0.00004 0.00000 0.00096 0.00095 -1.72255 D48 2.96357 -0.00005 0.00000 -0.00049 -0.00049 2.96308 D49 0.05766 0.00000 0.00000 0.00131 0.00131 0.05897 D50 -0.62019 0.00001 0.00000 -0.00260 -0.00260 -0.62279 D51 2.75708 0.00005 0.00000 -0.00080 -0.00080 2.75628 D52 -1.17383 0.00001 0.00000 0.00192 0.00192 -1.17191 D53 1.02429 0.00001 0.00000 0.00148 0.00148 1.02577 D54 3.02067 0.00001 0.00000 0.00177 0.00177 3.02243 D55 -2.98375 0.00002 0.00000 0.00273 0.00273 -2.98102 D56 -0.78564 0.00002 0.00000 0.00229 0.00229 -0.78334 D57 1.21074 0.00002 0.00000 0.00258 0.00258 1.21332 D58 0.58443 -0.00007 0.00000 0.00453 0.00453 0.58896 D59 2.78254 -0.00007 0.00000 0.00409 0.00409 2.78663 D60 -1.50427 -0.00007 0.00000 0.00438 0.00438 -1.49989 D61 -1.18243 0.00000 0.00000 0.00058 0.00059 -1.18184 D62 1.72320 -0.00003 0.00000 -0.00066 -0.00065 1.72255 D63 -2.96472 0.00003 0.00000 0.00152 0.00152 -2.96320 D64 -0.05909 0.00000 0.00000 0.00028 0.00028 -0.05881 D65 0.62117 0.00000 0.00000 0.00158 0.00158 0.62275 D66 -2.75639 -0.00002 0.00000 0.00034 0.00034 -2.75605 D67 1.17063 0.00003 0.00000 0.00080 0.00080 1.17143 D68 -1.02699 0.00003 0.00000 0.00076 0.00076 -1.02624 D69 -3.02384 0.00006 0.00000 0.00088 0.00088 -3.02296 D70 2.97985 -0.00006 0.00000 0.00062 0.00062 2.98047 D71 0.78223 -0.00005 0.00000 0.00058 0.00058 0.78281 D72 -1.21461 -0.00003 0.00000 0.00070 0.00070 -1.21391 D73 -0.59023 -0.00005 0.00000 0.00062 0.00062 -0.58961 D74 -2.78785 -0.00004 0.00000 0.00058 0.00058 -2.78727 D75 1.49849 -0.00002 0.00000 0.00070 0.00070 1.49919 D76 0.00073 -0.00001 0.00000 -0.00053 -0.00053 0.00021 D77 -2.90599 0.00003 0.00000 0.00075 0.00076 -2.90523 D78 2.90768 -0.00005 0.00000 -0.00229 -0.00230 2.90538 D79 0.00095 -0.00001 0.00000 -0.00101 -0.00101 -0.00006 D80 0.00415 -0.00002 0.00000 -0.00367 -0.00367 0.00049 D81 2.19641 -0.00002 0.00000 -0.00351 -0.00351 2.19290 D82 -2.05941 -0.00003 0.00000 -0.00374 -0.00374 -2.06315 D83 -2.18887 0.00001 0.00000 -0.00306 -0.00306 -2.19193 D84 0.00338 0.00001 0.00000 -0.00290 -0.00290 0.00048 D85 2.03075 0.00000 0.00000 -0.00313 -0.00313 2.02761 D86 2.06754 -0.00001 0.00000 -0.00334 -0.00334 2.06419 D87 -2.02340 -0.00001 0.00000 -0.00319 -0.00319 -2.02658 D88 0.00397 -0.00002 0.00000 -0.00342 -0.00342 0.00055 Item Value Threshold Converged? Maximum Force 0.000739 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.019027 0.001800 NO RMS Displacement 0.004060 0.001200 NO Predicted change in Energy=-2.665701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402022 -1.128314 -0.242370 2 8 0 -1.974563 0.040303 0.361336 3 6 0 -1.341583 1.195657 -0.206462 4 6 0 -0.246326 0.721532 -1.074990 5 6 0 -0.283026 -0.685044 -1.096690 6 1 0 0.109809 1.354650 -1.871911 7 1 0 0.040617 -1.311277 -1.912692 8 8 0 -1.828609 -2.246925 0.005824 9 8 0 -1.709610 2.326733 0.076546 10 6 0 1.459804 -1.418144 0.196536 11 6 0 1.531312 1.323021 0.237985 12 1 0 1.432432 2.401158 0.140909 13 1 0 1.304912 -2.486172 0.067158 14 6 0 2.444063 -0.763435 -0.549518 15 6 0 2.480622 0.640620 -0.528401 16 6 0 1.031387 -0.837098 1.533390 17 6 0 1.072501 0.725053 1.557154 18 1 0 0.111087 1.146447 1.863678 19 1 0 1.793934 1.053516 2.318094 20 1 0 0.048735 -1.216438 1.827275 21 1 0 1.733524 -1.226006 2.283817 22 1 0 3.016142 -1.306977 -1.296267 23 1 0 3.080821 1.175896 -1.258868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434549 0.000000 3 C 2.325033 1.434538 0.000000 4 C 2.334699 2.348171 1.476050 0.000000 5 C 1.475975 2.348034 2.334542 1.407222 0.000000 6 H 3.332588 3.325583 2.214845 1.078310 2.217124 7 H 2.214646 3.325495 3.332629 2.217295 1.078319 8 O 1.222648 2.319290 3.483336 3.533202 2.458421 9 O 3.483341 2.319281 1.222649 2.458436 3.533048 10 C 2.909757 3.734850 3.852548 3.017594 2.290704 11 C 3.852821 3.735203 2.909859 2.290347 3.017532 12 H 4.542928 4.150883 3.044512 2.667917 3.741535 13 H 3.044187 4.150250 4.542539 3.741685 2.668360 14 C 3.875544 4.582565 4.276312 3.117602 2.782544 15 C 4.276198 4.582651 3.875689 2.782365 3.117385 16 C 3.026484 3.343543 3.576334 3.296290 2.944167 17 C 3.577222 3.344168 3.026485 2.944062 3.296773 18 H 3.449561 2.798307 2.529457 2.990663 3.503350 19 H 4.640096 4.365440 4.028033 3.973146 4.358566 20 H 2.529010 2.796804 3.447792 3.502275 2.990320 21 H 4.027755 4.364560 4.639205 4.358245 3.973278 22 H 4.545634 5.428623 5.142044 3.848053 3.363204 23 H 5.141841 5.428769 4.545944 3.363059 3.847709 6 7 8 9 10 6 H 0.000000 7 H 2.667137 0.000000 8 O 4.500522 2.837277 0.000000 9 O 2.837555 4.500609 4.575752 0.000000 10 C 3.713400 2.544475 3.396602 4.907513 0.000000 11 C 2.544274 3.713100 4.907900 3.396627 2.742411 12 H 2.626014 4.465042 5.679552 3.143582 3.819805 13 H 4.465441 2.626523 3.143239 5.679039 1.086929 14 C 3.418149 2.816900 4.556848 5.214796 1.397857 15 C 2.817022 3.417571 5.214670 4.557081 2.409588 16 C 4.153208 3.616898 3.535625 4.432300 1.519321 17 C 3.616857 4.153463 4.433476 3.535212 2.567991 18 H 3.741387 4.506256 4.327703 2.811024 3.342982 19 H 4.525825 5.154214 5.418701 4.349763 3.274409 20 H 4.505352 3.741178 2.811406 4.325608 2.165897 21 H 5.154252 4.525914 4.349749 5.417488 2.113902 22 H 3.982762 3.038708 5.103974 6.117287 2.159400 23 H 3.038862 3.982004 6.116996 5.104507 3.387468 11 12 13 14 15 11 C 0.000000 12 H 1.087005 0.000000 13 H 3.819737 4.889549 0.000000 14 C 2.409683 3.393337 2.155406 0.000000 15 C 1.397930 2.155498 3.393201 1.404690 0.000000 16 C 2.567901 3.547696 2.223533 2.517854 2.921459 17 C 1.519303 2.223653 3.547685 2.921446 2.517832 18 H 2.165894 2.507625 4.224763 3.861857 3.404791 19 H 2.113872 2.585915 4.223180 3.456469 2.957120 20 H 3.342563 4.224387 2.507632 3.404695 3.861599 21 H 3.274731 4.223628 2.585596 2.957470 3.457025 22 H 3.387556 4.280640 2.485505 1.086438 2.160911 23 H 2.159442 2.485524 4.280530 2.160936 1.086434 16 17 18 19 20 16 C 0.000000 17 C 1.562872 0.000000 18 H 2.211446 1.093548 0.000000 19 H 2.184413 1.098810 1.745595 0.000000 20 H 1.093558 2.211435 2.363987 2.905049 0.000000 21 H 1.098812 2.184404 2.904712 2.280581 1.745576 22 H 3.488123 4.006108 4.944076 4.486572 4.309317 23 H 4.006124 3.488064 4.309348 3.803381 4.943792 21 22 23 21 H 0.000000 22 H 3.803771 0.000000 23 H 4.487200 2.483997 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 -1.480093 -1.162409 -0.204991 2 8 0 -2.054539 0.000226 0.408377 3 6 0 -1.479734 1.162624 -0.205080 4 6 0 -0.414165 0.703574 -1.117527 5 6 0 -0.414499 -0.703649 -1.117433 6 1 0 -0.112676 1.333273 -1.939315 7 1 0 -0.112929 -1.333863 -1.938808 8 8 0 -1.864750 -2.287695 0.078981 9 8 0 -1.863988 2.288057 0.078856 10 6 0 1.405833 -1.371370 0.102346 11 6 0 1.406433 1.371040 0.101325 12 1 0 1.274537 2.444631 -0.006318 13 1 0 1.273449 -2.444918 -0.004348 14 6 0 2.336344 -0.703072 -0.698611 15 6 0 2.336579 0.701618 -0.699244 16 6 0 1.025235 -0.780969 1.449531 17 6 0 1.025947 0.781903 1.449075 18 1 0 0.069102 1.183008 1.794631 19 1 0 1.773259 1.140634 2.170337 20 1 0 0.067842 -1.180979 1.794871 21 1 0 1.771826 -1.139946 2.171422 22 1 0 2.887040 -1.243142 -1.463729 23 1 0 2.887486 1.240855 -1.464792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707356 0.8581712 0.6543418 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6669176391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -612.490981516 A.U. after 10 cycles Convg = 0.9047D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001576 0.000006959 0.000008053 2 8 -0.000004889 0.000010481 0.000010299 3 6 0.000015329 0.000024668 0.000015019 4 6 -0.000050244 -0.000062898 -0.000022586 5 6 -0.000007093 -0.000004920 -0.000025902 6 1 0.000001546 0.000018014 0.000012499 7 1 0.000007158 0.000009645 0.000002354 8 8 0.000002128 -0.000004216 0.000003064 9 8 -0.000003143 -0.000000155 0.000000402 10 6 -0.000015031 -0.000022405 0.000044941 11 6 0.000005065 0.000046016 -0.000018557 12 1 0.000006795 -0.000047494 0.000007417 13 1 -0.000003375 -0.000003742 -0.000007538 14 6 0.000020823 0.000015852 -0.000028197 15 6 0.000013214 0.000022852 0.000022605 16 6 -0.000001926 -0.000004800 0.000003769 17 6 0.000008187 -0.000002772 -0.000005803 18 1 0.000002584 -0.000002510 -0.000003436 19 1 0.000002425 0.000002968 0.000000408 20 1 0.000011161 0.000002753 -0.000001206 21 1 0.000003328 -0.000002667 -0.000002467 22 1 -0.000005457 -0.000000935 -0.000004627 23 1 -0.000007008 -0.000000694 -0.000010512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062898 RMS 0.000017344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045151 RMS 0.000006785 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Eigenvalues --- -0.02756 0.00083 0.00221 0.00421 0.00901 Eigenvalues --- 0.01212 0.01279 0.01441 0.01630 0.01997 Eigenvalues --- 0.02179 0.02261 0.02706 0.02913 0.03053 Eigenvalues --- 0.03276 0.03476 0.03778 0.03933 0.04073 Eigenvalues --- 0.04300 0.04347 0.04458 0.05516 0.06335 Eigenvalues --- 0.06582 0.07195 0.07267 0.08175 0.08379 Eigenvalues --- 0.09394 0.10702 0.10892 0.11287 0.11400 Eigenvalues --- 0.13605 0.15347 0.17944 0.18619 0.21695 Eigenvalues --- 0.22339 0.22587 0.23811 0.25183 0.27699 Eigenvalues --- 0.28442 0.28691 0.28997 0.29316 0.29340 Eigenvalues --- 0.29490 0.29523 0.29848 0.30328 0.30629 Eigenvalues --- 0.33233 0.34240 0.34803 0.35492 0.40641 Eigenvalues --- 0.54604 0.83966 0.849621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00219 -0.00672 0.00085 -0.00541 -0.00320 R6 R7 R8 R9 R10 1 0.00189 -0.07294 -0.00406 0.45507 0.23747 R11 R12 R13 R14 R15 1 -0.00114 0.58350 0.00096 -0.04404 -0.00477 R16 R17 R18 R19 R20 1 -0.01167 -0.08541 -0.00527 0.06251 -0.00066 R21 R22 R23 R24 R25 1 0.00059 0.00799 -0.00089 0.00148 -0.00084 R26 A1 A2 A3 A4 1 0.00150 -0.00780 0.00052 0.00759 -0.00899 A5 A6 A7 A8 A9 1 0.00044 -0.00063 -0.00013 0.00459 0.02560 A10 A11 A12 A13 A14 1 -0.03709 -0.02478 0.03383 -0.01620 -0.03332 A15 A16 A17 A18 A19 1 -0.06864 -0.05423 0.01772 0.00072 -0.04137 A20 A21 A22 A23 A24 1 0.04968 -0.02018 -0.07168 -0.01474 -0.07247 A25 A26 A27 A28 A29 1 -0.05343 0.01847 0.00687 0.03570 -0.04578 A30 A31 A32 A33 A34 1 -0.02879 0.01275 0.01715 0.04485 0.01450 A35 A36 A37 A38 A39 1 0.00137 -0.01967 0.01934 -0.00611 -0.01785 A40 A41 A42 A43 A44 1 0.01483 0.00533 -0.00958 0.00594 -0.01477 A45 A46 A47 A48 A49 1 -0.00444 0.01352 0.00405 -0.00687 0.00354 A50 A51 D1 D2 D3 1 -0.01006 -0.00649 -0.04854 -0.03767 0.03208 D4 D5 D6 D7 D8 1 -0.10947 -0.00178 0.01996 -0.12159 -0.01390 D9 D10 D11 D12 D13 1 0.04526 0.05623 -0.02420 0.10372 0.00741 D14 D15 D16 D17 D18 1 0.02194 -0.03663 0.09129 -0.00502 0.00951 D19 D20 D21 D22 D23 1 -0.00458 0.13066 0.04345 -0.13910 -0.00386 D24 D25 D26 D27 D28 1 -0.09107 -0.05145 0.08379 -0.00342 -0.05545 D29 D30 D31 D32 D33 1 0.07979 -0.00742 0.00708 -0.02263 0.02139 D34 D35 D36 D37 D38 1 -0.00832 0.01634 -0.01337 0.00111 0.00181 D39 D40 D41 D42 D43 1 0.01092 -0.00177 -0.00108 0.00804 0.01814 D44 D45 D46 D47 D48 1 0.01883 0.02794 0.03247 0.05308 -0.02469 D49 D50 D51 D52 D53 1 -0.00408 0.13021 0.15082 -0.01995 0.00376 D54 D55 D56 D57 D58 1 -0.00413 0.02411 0.04783 0.03993 -0.12778 D59 D60 D61 D62 D63 1 -0.10407 -0.11196 -0.07361 -0.09786 0.06723 D64 D65 D66 D67 D68 1 0.04298 -0.12463 -0.14888 0.05477 0.03631 D69 D70 D71 D72 D73 1 0.04576 -0.06976 -0.08822 -0.07877 0.11381 D74 D75 D76 D77 D78 1 0.09535 0.10480 0.00052 0.02306 -0.01709 D79 D80 D81 D82 D83 1 0.00545 0.00393 0.02281 0.01082 -0.01963 D84 D85 D86 D87 D88 1 -0.00075 -0.01274 -0.00868 0.01021 -0.00178 RFO step: Lambda0=2.159371316D-08 Lambda=-7.59662289D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050151 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71090 0.00001 0.00000 -0.00002 -0.00002 2.71088 R2 2.78919 0.00001 0.00000 0.00013 0.00013 2.78932 R3 2.31047 0.00000 0.00000 0.00000 0.00000 2.31047 R4 2.71088 0.00000 0.00000 0.00008 0.00008 2.71097 R5 2.78933 0.00000 0.00000 -0.00009 -0.00009 2.78924 R6 2.31047 0.00000 0.00000 0.00000 0.00000 2.31047 R7 2.65926 -0.00001 0.00000 0.00003 0.00003 2.65929 R8 2.03771 0.00000 0.00000 0.00001 0.00001 2.03772 R9 4.32813 0.00002 0.00000 0.00025 0.00025 4.32838 R10 5.04163 0.00000 0.00000 0.00026 0.00026 5.04189 R11 2.03773 0.00000 0.00000 -0.00001 -0.00001 2.03772 R12 4.32880 0.00002 0.00000 -0.00110 -0.00110 4.32770 R13 2.05400 0.00000 0.00000 0.00002 0.00002 2.05401 R14 2.64157 0.00004 0.00000 0.00023 0.00023 2.64180 R15 2.87110 -0.00001 0.00000 -0.00002 -0.00002 2.87108 R16 2.05414 -0.00005 0.00000 -0.00021 -0.00021 2.05393 R17 2.64170 -0.00001 0.00000 0.00011 0.00011 2.64182 R18 2.87107 0.00000 0.00000 0.00003 0.00003 2.87109 R19 2.65448 0.00001 0.00000 -0.00006 -0.00006 2.65442 R20 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R21 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R22 2.95340 0.00000 0.00000 0.00001 0.00001 2.95341 R23 2.06653 -0.00001 0.00000 -0.00003 -0.00003 2.06650 R24 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R25 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R26 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A1 1.87708 0.00000 0.00000 0.00007 0.00007 1.87715 A2 2.11838 0.00000 0.00000 0.00002 0.00002 2.11841 A3 2.28734 -0.00001 0.00000 -0.00009 -0.00009 2.28725 A4 1.88958 0.00000 0.00000 0.00000 0.00000 1.88958 A5 1.87718 0.00000 0.00000 -0.00008 -0.00008 1.87710 A6 2.11838 0.00000 0.00000 -0.00001 -0.00001 2.11838 A7 2.28724 0.00000 0.00000 0.00008 0.00008 2.28733 A8 1.88682 0.00001 0.00000 0.00018 0.00018 1.88699 A9 2.08442 -0.00001 0.00000 -0.00020 -0.00020 2.08423 A10 1.72565 -0.00001 0.00000 -0.00034 -0.00034 1.72532 A11 1.56731 -0.00001 0.00000 -0.00052 -0.00052 1.56679 A12 2.19455 0.00001 0.00000 0.00023 0.00023 2.19478 A13 1.86667 0.00000 0.00000 -0.00017 -0.00017 1.86651 A14 2.28196 -0.00001 0.00000 -0.00023 -0.00023 2.28172 A15 1.58393 -0.00001 0.00000 0.00003 0.00003 1.58396 A16 1.32777 0.00000 0.00000 0.00020 0.00020 1.32797 A17 1.88707 -0.00001 0.00000 -0.00017 -0.00017 1.88690 A18 2.08420 0.00001 0.00000 0.00012 0.00012 2.08432 A19 1.72534 0.00000 0.00000 0.00018 0.00018 1.72551 A20 2.19484 0.00000 0.00000 -0.00019 -0.00019 2.19465 A21 1.86642 0.00000 0.00000 0.00020 0.00020 1.86662 A22 1.58380 0.00000 0.00000 0.00013 0.00013 1.58394 A23 1.71009 0.00000 0.00000 -0.00010 -0.00010 1.70999 A24 1.65541 0.00000 0.00000 0.00028 0.00028 1.65569 A25 1.73131 0.00000 0.00000 0.00028 0.00028 1.73159 A26 2.09097 0.00000 0.00000 -0.00013 -0.00013 2.09085 A27 2.02677 0.00000 0.00000 0.00011 0.00011 2.02688 A28 2.08179 0.00000 0.00000 -0.00019 -0.00019 2.08160 A29 1.65549 0.00001 0.00000 -0.00004 -0.00004 1.65545 A30 1.73149 -0.00001 0.00000 -0.00007 -0.00007 1.73142 A31 2.09091 0.00000 0.00000 0.00006 0.00006 2.09098 A32 2.02689 0.00000 0.00000 -0.00006 -0.00006 2.02682 A33 2.08169 0.00000 0.00000 0.00001 0.00001 2.08171 A34 2.06969 0.00000 0.00000 -0.00001 -0.00001 2.06968 A35 2.09819 0.00000 0.00000 -0.00002 -0.00002 2.09817 A36 2.09059 0.00000 0.00000 0.00004 0.00004 2.09063 A37 2.06974 0.00000 0.00000 -0.00007 -0.00007 2.06967 A38 2.09816 0.00000 0.00000 -0.00001 -0.00001 2.09815 A39 2.09063 0.00000 0.00000 0.00003 0.00003 2.09066 A40 1.96950 0.00000 0.00000 -0.00008 -0.00008 1.96942 A41 1.93605 0.00000 0.00000 0.00002 0.00002 1.93607 A42 1.86020 0.00000 0.00000 -0.00001 -0.00001 1.86019 A43 1.94580 0.00000 0.00000 -0.00002 -0.00002 1.94579 A44 1.90348 0.00000 0.00000 0.00004 0.00004 1.90352 A45 1.84199 0.00000 0.00000 0.00005 0.00005 1.84204 A46 1.96941 0.00001 0.00000 0.00005 0.00005 1.96946 A47 1.93608 0.00000 0.00000 -0.00004 -0.00004 1.93604 A48 1.86018 0.00000 0.00000 0.00004 0.00004 1.86022 A49 1.94583 -0.00001 0.00000 -0.00004 -0.00004 1.94579 A50 1.90349 0.00000 0.00000 0.00003 0.00003 1.90352 A51 1.84203 0.00000 0.00000 -0.00003 -0.00003 1.84200 D1 0.10953 0.00000 0.00000 0.00009 0.00009 0.10962 D2 -3.05865 0.00000 0.00000 0.00001 0.00001 -3.05863 D3 -0.06741 0.00000 0.00000 -0.00005 -0.00005 -0.06745 D4 -2.73629 0.00000 0.00000 0.00047 0.00047 -2.73581 D5 1.87297 0.00000 0.00000 0.00019 0.00019 1.87316 D6 3.10429 0.00000 0.00000 0.00003 0.00003 3.10432 D7 0.43541 0.00000 0.00000 0.00055 0.00055 0.43596 D8 -1.23852 0.00000 0.00000 0.00027 0.00027 -1.23825 D9 -0.10957 0.00000 0.00000 -0.00008 -0.00008 -0.10965 D10 3.05872 0.00000 0.00000 -0.00019 -0.00019 3.05853 D11 0.06750 0.00000 0.00000 0.00006 0.00006 0.06756 D12 2.73567 0.00001 0.00000 0.00053 0.00053 2.73620 D13 -1.87321 -0.00001 0.00000 0.00033 0.00033 -1.87288 D14 -2.25871 0.00000 0.00000 0.00049 0.00049 -2.25821 D15 -3.10432 0.00000 0.00000 0.00017 0.00017 -3.10415 D16 -0.43615 0.00001 0.00000 0.00065 0.00065 -0.43550 D17 1.23816 0.00000 0.00000 0.00044 0.00044 1.23860 D18 0.85266 0.00001 0.00000 0.00061 0.00061 0.85327 D19 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D20 2.63092 0.00001 0.00000 -0.00046 -0.00046 2.63046 D21 -1.84318 0.00001 0.00000 -0.00022 -0.00022 -1.84340 D22 -2.63044 0.00000 0.00000 -0.00037 -0.00037 -2.63081 D23 0.00054 0.00000 0.00000 -0.00083 -0.00083 -0.00029 D24 1.80963 0.00000 0.00000 -0.00059 -0.00059 1.80904 D25 1.84343 0.00000 0.00000 -0.00039 -0.00039 1.84304 D26 -1.80878 0.00000 0.00000 -0.00084 -0.00084 -1.80962 D27 0.00030 0.00001 0.00000 -0.00060 -0.00060 -0.00030 D28 1.85127 0.00000 0.00000 -0.00072 -0.00072 1.85055 D29 -1.80094 0.00000 0.00000 -0.00117 -0.00117 -1.80211 D30 0.00815 0.00000 0.00000 -0.00093 -0.00093 0.00722 D31 2.97117 0.00001 0.00000 0.00056 0.00056 2.97173 D32 0.86417 0.00001 0.00000 0.00057 0.00057 0.86473 D33 1.01444 0.00000 0.00000 0.00055 0.00055 1.01499 D34 -1.09257 0.00000 0.00000 0.00056 0.00056 -1.09201 D35 -1.21833 0.00000 0.00000 0.00033 0.00033 -1.21800 D36 2.95785 0.00000 0.00000 0.00034 0.00034 2.95819 D37 1.19886 0.00001 0.00000 0.00072 0.00072 1.19957 D38 -2.97184 0.00001 0.00000 0.00063 0.00063 -2.97121 D39 -0.86479 0.00001 0.00000 0.00056 0.00056 -0.86423 D40 -3.12752 0.00000 0.00000 0.00066 0.00066 -3.12686 D41 -1.01503 0.00000 0.00000 0.00057 0.00057 -1.01446 D42 1.09203 0.00000 0.00000 0.00050 0.00050 1.09252 D43 -0.89454 0.00000 0.00000 0.00055 0.00055 -0.89399 D44 1.21795 0.00000 0.00000 0.00046 0.00046 1.21841 D45 -2.95819 0.00000 0.00000 0.00039 0.00039 -2.95780 D46 1.18156 0.00000 0.00000 0.00008 0.00008 1.18164 D47 -1.72255 0.00000 0.00000 0.00004 0.00004 -1.72251 D48 2.96308 0.00000 0.00000 0.00011 0.00011 2.96319 D49 0.05897 0.00000 0.00000 0.00007 0.00007 0.05904 D50 -0.62279 0.00000 0.00000 -0.00038 -0.00038 -0.62317 D51 2.75628 0.00000 0.00000 -0.00042 -0.00042 2.75587 D52 -1.17191 0.00000 0.00000 0.00047 0.00047 -1.17144 D53 1.02577 0.00000 0.00000 0.00040 0.00040 1.02617 D54 3.02243 0.00000 0.00000 0.00047 0.00047 3.02290 D55 -2.98102 0.00000 0.00000 0.00040 0.00040 -2.98062 D56 -0.78334 0.00000 0.00000 0.00033 0.00033 -0.78301 D57 1.21332 0.00000 0.00000 0.00039 0.00039 1.21372 D58 0.58896 0.00000 0.00000 0.00092 0.00092 0.58988 D59 2.78663 0.00000 0.00000 0.00085 0.00085 2.78748 D60 -1.49989 0.00000 0.00000 0.00092 0.00092 -1.49897 D61 -1.18184 0.00001 0.00000 0.00024 0.00024 -1.18160 D62 1.72255 0.00000 0.00000 0.00001 0.00001 1.72256 D63 -2.96320 0.00000 0.00000 0.00016 0.00016 -2.96304 D64 -0.05881 -0.00001 0.00000 -0.00007 -0.00007 -0.05887 D65 0.62275 0.00000 0.00000 0.00014 0.00014 0.62288 D66 -2.75605 0.00000 0.00000 -0.00009 -0.00009 -2.75614 D67 1.17143 0.00000 0.00000 0.00033 0.00033 1.17176 D68 -1.02624 0.00000 0.00000 0.00039 0.00039 -1.02585 D69 -3.02296 0.00000 0.00000 0.00042 0.00042 -3.02254 D70 2.98047 0.00000 0.00000 0.00037 0.00037 2.98084 D71 0.78281 0.00000 0.00000 0.00042 0.00042 0.78323 D72 -1.21391 0.00000 0.00000 0.00045 0.00045 -1.21346 D73 -0.58961 -0.00001 0.00000 0.00042 0.00042 -0.58919 D74 -2.78727 0.00000 0.00000 0.00047 0.00047 -2.78680 D75 1.49919 0.00000 0.00000 0.00050 0.00050 1.49970 D76 0.00021 0.00000 0.00000 -0.00017 -0.00017 0.00004 D77 -2.90523 0.00000 0.00000 0.00006 0.00006 -2.90517 D78 2.90538 -0.00001 0.00000 -0.00014 -0.00014 2.90524 D79 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D80 0.00049 0.00000 0.00000 -0.00091 -0.00091 -0.00042 D81 2.19290 0.00000 0.00000 -0.00096 -0.00096 2.19194 D82 -2.06315 0.00000 0.00000 -0.00100 -0.00100 -2.06415 D83 -2.19193 0.00000 0.00000 -0.00086 -0.00086 -2.19279 D84 0.00048 0.00000 0.00000 -0.00091 -0.00091 -0.00043 D85 2.02761 0.00000 0.00000 -0.00095 -0.00095 2.02666 D86 2.06419 0.00000 0.00000 -0.00094 -0.00094 2.06326 D87 -2.02658 0.00000 0.00000 -0.00099 -0.00099 -2.02757 D88 0.00055 0.00000 0.00000 -0.00103 -0.00103 -0.00048 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002207 0.001800 NO RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-2.718561D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402040 -1.127950 -0.241750 2 8 0 -1.974378 0.040989 0.361500 3 6 0 -1.341354 1.196055 -0.206942 4 6 0 -0.246260 0.721338 -1.075270 5 6 0 -0.282986 -0.685262 -1.096412 6 1 0 0.110085 1.354331 -1.872204 7 1 0 0.040278 -1.311638 -1.912449 8 8 0 -1.828683 -2.246417 0.006992 9 8 0 -1.709362 2.327288 0.075453 10 6 0 1.459631 -1.418126 0.196199 11 6 0 1.531154 1.322985 0.238171 12 1 0 1.432153 2.401021 0.141329 13 1 0 1.304853 -2.486143 0.066524 14 6 0 2.444085 -0.763239 -0.549666 15 6 0 2.480712 0.640780 -0.528194 16 6 0 1.031664 -0.837439 1.533342 17 6 0 1.072110 0.724732 1.557147 18 1 0 0.110376 1.145674 1.863274 19 1 0 1.793046 1.053516 2.318422 20 1 0 0.049330 -1.217195 1.827688 21 1 0 1.734383 -1.226117 2.283340 22 1 0 3.016214 -1.306662 -1.296462 23 1 0 3.080952 1.176237 -1.258496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434538 0.000000 3 C 2.325058 1.434581 0.000000 4 C 2.334620 2.348100 1.476001 0.000000 5 C 1.476042 2.348139 2.334663 1.407238 0.000000 6 H 3.332659 3.325550 2.214683 1.078316 2.217272 7 H 2.214781 3.325550 3.332595 2.217198 1.078315 8 O 1.222647 2.319295 3.483371 3.533119 2.458432 9 O 3.483351 2.319314 1.222647 2.458435 3.533167 10 C 2.909495 3.734805 3.852530 3.017285 2.290119 11 C 3.852406 3.734633 2.909560 2.290482 3.017493 12 H 4.542360 4.150022 3.043941 2.668055 3.741503 13 H 3.044173 4.150514 4.542662 3.741335 2.667738 14 C 3.875629 4.582557 4.276195 3.117401 2.782431 15 C 4.276238 4.582481 3.875528 2.782473 3.117576 16 C 3.026262 3.343821 3.576996 3.296624 2.943988 17 C 3.576294 3.343377 3.026378 2.944101 3.296322 18 H 3.447883 2.796758 2.529003 2.990366 3.502399 19 H 4.639164 4.364429 4.027685 3.973192 4.358250 20 H 2.529232 2.797880 3.449275 3.503206 2.990609 21 H 4.027762 4.365082 4.639890 4.358416 3.973037 22 H 4.545913 5.428721 5.141891 3.847785 3.363165 23 H 5.142009 5.428585 4.545651 3.363160 3.848054 6 7 8 9 10 6 H 0.000000 7 H 2.667187 0.000000 8 O 4.500621 2.837443 0.000000 9 O 2.837322 4.500531 4.575774 0.000000 10 C 3.712962 2.544072 3.396303 4.907670 0.000000 11 C 2.544425 3.713370 4.907400 3.396475 2.742365 12 H 2.626355 4.465329 5.678889 3.143070 3.819640 13 H 4.464905 2.625823 3.143256 5.679321 1.086937 14 C 3.417713 2.817128 4.556998 5.214715 1.397978 15 C 2.816982 3.418160 5.214711 4.556908 2.409657 16 C 4.153420 3.616792 3.535045 4.433301 1.519310 17 C 3.616951 4.153261 4.432303 3.535561 2.567916 18 H 3.741301 4.505484 4.325739 2.811399 3.342559 19 H 4.525946 5.154262 5.417489 4.349743 3.274753 20 H 4.506177 3.741340 2.810900 4.327434 2.165889 21 H 5.154182 4.525699 4.349507 5.418564 2.113885 22 H 3.982204 3.039023 5.104426 6.117092 2.159494 23 H 3.038816 3.982823 6.117233 5.104061 3.387557 11 12 13 14 15 11 C 0.000000 12 H 1.086895 0.000000 13 H 3.819703 4.889394 0.000000 14 C 2.409660 3.393232 2.155444 0.000000 15 C 1.397991 2.155501 3.393226 1.404661 0.000000 16 C 2.567954 3.547635 2.223603 2.517809 2.921438 17 C 1.519317 2.223537 3.547653 2.921478 2.517906 18 H 2.165874 2.507605 4.224355 3.861661 3.404780 19 H 2.113917 2.585681 4.223572 3.456932 2.957440 20 H 3.342885 4.224629 2.507641 3.404811 3.861848 21 H 3.274437 4.223231 2.585814 2.957001 3.456448 22 H 3.387557 4.280585 2.485491 1.086437 2.160910 23 H 2.159495 2.485587 4.280564 2.160927 1.086436 16 17 18 19 20 16 C 0.000000 17 C 1.562875 0.000000 18 H 2.211416 1.093544 0.000000 19 H 2.184437 1.098811 1.745574 0.000000 20 H 1.093542 2.211414 2.363926 2.904737 0.000000 21 H 1.098810 2.184438 2.905038 2.280657 1.745595 22 H 3.488037 4.006143 4.943863 4.487089 4.309376 23 H 4.006099 3.488143 4.309373 3.803695 4.944065 21 22 23 21 H 0.000000 22 H 3.803230 0.000000 23 H 4.486552 2.484033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.479655 1.162634 -0.205076 2 8 0 2.054406 0.000230 0.408421 3 6 0 1.480004 -1.162424 -0.205031 4 6 0 0.414356 -0.703683 -1.117462 5 6 0 0.414143 0.703555 -1.117563 6 1 0 0.112864 -1.333820 -1.938920 7 1 0 0.112670 1.333366 -1.939279 8 8 0 1.863921 2.288070 0.078825 9 8 0 1.864720 -2.287704 0.078877 10 6 0 -1.406149 1.371003 0.101328 11 6 0 -1.405725 -1.371362 0.102299 12 1 0 -1.273310 -2.444858 -0.004533 13 1 0 -1.274286 2.444535 -0.006248 14 6 0 -2.336633 0.701729 -0.699054 15 6 0 -2.336407 -0.702932 -0.698582 16 6 0 -1.025738 0.781814 1.449085 17 6 0 -1.025177 -0.781061 1.449539 18 1 0 -0.067835 -1.181143 1.794894 19 1 0 -1.771830 -1.140008 2.171378 20 1 0 -0.068835 1.182782 1.794621 21 1 0 -1.772992 1.140649 2.170356 22 1 0 -2.887616 1.241055 -1.464489 23 1 0 -2.887182 -1.242978 -1.463658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707406 0.8582259 0.6543719 Standard basis: 6-31G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6765723936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -612.490981508 A.U. after 18 cycles Convg = 0.2172D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004696 -0.000007333 0.000001940 2 8 -0.000000960 0.000000237 0.000002803 3 6 -0.000002726 -0.000006169 0.000002424 4 6 -0.000012642 0.000016459 0.000001986 5 6 -0.000003835 0.000011551 0.000003991 6 1 0.000003721 -0.000004370 -0.000000173 7 1 -0.000002673 -0.000005688 0.000003417 8 8 -0.000002341 -0.000000978 0.000004248 9 8 0.000002805 0.000000416 0.000005846 10 6 0.000019447 -0.000001665 -0.000013051 11 6 0.000015922 -0.000048978 -0.000017705 12 1 0.000001417 0.000025967 -0.000006723 13 1 -0.000003910 0.000001104 0.000004411 14 6 -0.000009208 -0.000002941 -0.000000254 15 6 -0.000024087 0.000019162 0.000023046 16 6 0.000002365 0.000002670 -0.000002211 17 6 0.000006893 0.000001469 -0.000002787 18 1 0.000003477 0.000000338 0.000002608 19 1 0.000004231 -0.000000228 -0.000002459 20 1 0.000001522 -0.000000430 -0.000000043 21 1 0.000002865 -0.000000313 -0.000001011 22 1 -0.000004736 0.000000367 -0.000006077 23 1 -0.000002241 -0.000000647 -0.000004229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048978 RMS 0.000010035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033364 RMS 0.000003802 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.02614 0.00046 0.00223 0.00410 0.00898 Eigenvalues --- 0.01208 0.01277 0.01445 0.01639 0.01993 Eigenvalues --- 0.02194 0.02250 0.02715 0.02911 0.03054 Eigenvalues --- 0.03273 0.03489 0.03800 0.03928 0.04071 Eigenvalues --- 0.04303 0.04329 0.04471 0.05526 0.06329 Eigenvalues --- 0.06587 0.07196 0.07269 0.08165 0.08370 Eigenvalues --- 0.09389 0.10704 0.10905 0.11285 0.11414 Eigenvalues --- 0.13613 0.15349 0.17947 0.18624 0.21696 Eigenvalues --- 0.22341 0.22617 0.23813 0.25218 0.27731 Eigenvalues --- 0.28456 0.28691 0.29002 0.29323 0.29340 Eigenvalues --- 0.29495 0.29523 0.29848 0.30345 0.30652 Eigenvalues --- 0.33234 0.34438 0.34803 0.35797 0.40703 Eigenvalues --- 0.54626 0.83966 0.849641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00261 -0.00617 0.00069 -0.00570 -0.00196 R6 R7 R8 R9 R10 1 0.00180 -0.07248 -0.00419 0.45416 0.23575 R11 R12 R13 R14 R15 1 -0.00119 0.58832 0.00090 -0.04421 -0.00576 R16 R17 R18 R19 R20 1 -0.01415 -0.07946 -0.00480 0.06279 -0.00052 R21 R22 R23 R24 R25 1 0.00057 0.00802 -0.00109 0.00147 -0.00088 R26 A1 A2 A3 A4 1 0.00138 -0.00724 0.00021 0.00736 -0.00921 A5 A6 A7 A8 A9 1 0.00069 -0.00086 -0.00016 0.00456 0.02481 A10 A11 A12 A13 A14 1 -0.04109 -0.02909 0.03423 -0.01522 -0.03270 A15 A16 A17 A18 A19 1 -0.06557 -0.05063 0.01727 0.00110 -0.04025 A20 A21 A22 A23 A24 1 0.04954 -0.02066 -0.07164 -0.01407 -0.07216 A25 A26 A27 A28 A29 1 -0.05347 0.01705 0.00802 0.03560 -0.04600 A30 A31 A32 A33 A34 1 -0.02991 0.01365 0.01809 0.04349 0.01487 A35 A36 A37 A38 A39 1 0.00257 -0.02018 0.01926 -0.00658 -0.01704 A40 A41 A42 A43 A44 1 0.01512 0.00518 -0.01018 0.00653 -0.01579 A45 A46 A47 A48 A49 1 -0.00357 0.01469 0.00362 -0.00704 0.00312 A50 A51 D1 D2 D3 1 -0.01028 -0.00648 -0.04909 -0.03733 0.03178 D4 D5 D6 D7 D8 1 -0.10919 -0.00226 0.01866 -0.12231 -0.01538 D9 D10 D11 D12 D13 1 0.04644 0.05793 -0.02554 0.10185 0.00664 D14 D15 D16 D17 D18 1 0.02184 -0.03856 0.08883 -0.00638 0.00882 D19 D20 D21 D22 D23 1 -0.00357 0.13116 0.04357 -0.13714 -0.00241 D24 D25 D26 D27 D28 1 -0.08999 -0.05455 0.08019 -0.00740 -0.06032 D29 D30 D31 D32 D33 1 0.07442 -0.01317 0.00823 -0.01981 0.02384 D34 D35 D36 D37 D38 1 -0.00421 0.01688 -0.01116 0.00550 0.00493 D39 D40 D41 D42 D43 1 0.01395 0.00242 0.00185 0.01087 0.02205 D44 D45 D46 D47 D48 1 0.02148 0.03049 0.03278 0.04848 -0.02369 D49 D50 D51 D52 D53 1 -0.00799 0.13037 0.14607 -0.01536 0.00924 D54 D55 D56 D57 D58 1 0.00195 0.02763 0.05222 0.04494 -0.12286 D59 D60 D61 D62 D63 1 -0.09827 -0.10555 -0.07256 -0.09543 0.06798 D64 D65 D66 D67 D68 1 0.04511 -0.12532 -0.14819 0.05887 0.04041 D69 D70 D71 D72 D73 1 0.05016 -0.06574 -0.08420 -0.07445 0.11922 D74 D75 D76 D77 D78 1 0.10076 0.11051 -0.00214 0.01920 -0.01462 D79 D80 D81 D82 D83 1 0.00672 -0.00235 0.01654 0.00418 -0.02639 D84 D85 D86 D87 D88 1 -0.00750 -0.01986 -0.01620 0.00269 -0.00967 RFO step: Lambda0=1.058535539D-09 Lambda=-2.00878863D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024790 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71088 0.00000 0.00000 0.00004 0.00004 2.71093 R2 2.78932 0.00000 0.00000 -0.00005 -0.00005 2.78926 R3 2.31047 0.00000 0.00000 0.00000 0.00000 2.31047 R4 2.71097 0.00000 0.00000 -0.00004 -0.00004 2.71092 R5 2.78924 0.00000 0.00000 0.00004 0.00004 2.78928 R6 2.31047 0.00000 0.00000 0.00000 0.00000 2.31047 R7 2.65929 0.00000 0.00000 0.00000 0.00000 2.65930 R8 2.03772 0.00000 0.00000 0.00000 0.00000 2.03772 R9 4.32838 0.00000 0.00000 -0.00048 -0.00048 4.32790 R10 5.04189 0.00000 0.00000 -0.00044 -0.00044 5.04145 R11 2.03772 0.00000 0.00000 0.00000 0.00000 2.03772 R12 4.32770 0.00000 0.00000 0.00032 0.00032 4.32802 R13 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R14 2.64180 -0.00001 0.00000 -0.00005 -0.00005 2.64174 R15 2.87108 0.00000 0.00000 0.00001 0.00001 2.87109 R16 2.05393 0.00002 0.00000 0.00007 0.00007 2.05400 R17 2.64182 -0.00003 0.00000 -0.00007 -0.00007 2.64175 R18 2.87109 0.00000 0.00000 0.00000 0.00000 2.87109 R19 2.65442 0.00000 0.00000 0.00000 0.00000 2.65443 R20 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R21 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R22 2.95341 0.00000 0.00000 0.00000 0.00000 2.95340 R23 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 R24 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R25 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 R26 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 A1 1.87715 0.00000 0.00000 -0.00003 -0.00003 1.87712 A2 2.11841 0.00000 0.00000 -0.00002 -0.00002 2.11839 A3 2.28725 0.00000 0.00000 0.00004 0.00004 2.28729 A4 1.88958 0.00000 0.00000 0.00001 0.00001 1.88958 A5 1.87710 0.00000 0.00000 0.00002 0.00002 1.87712 A6 2.11838 0.00000 0.00000 0.00002 0.00002 2.11839 A7 2.28733 0.00000 0.00000 -0.00004 -0.00004 2.28729 A8 1.88699 0.00000 0.00000 -0.00005 -0.00005 1.88694 A9 2.08423 0.00001 0.00000 0.00003 0.00003 2.08426 A10 1.72532 0.00000 0.00000 0.00015 0.00015 1.72547 A11 1.56679 0.00000 0.00000 0.00023 0.00023 1.56702 A12 2.19478 0.00000 0.00000 -0.00008 -0.00008 2.19470 A13 1.86651 0.00000 0.00000 0.00010 0.00010 1.86660 A14 2.28172 0.00000 0.00000 0.00015 0.00015 2.28187 A15 1.58396 0.00000 0.00000 -0.00004 -0.00004 1.58392 A16 1.32797 0.00000 0.00000 -0.00015 -0.00015 1.32782 A17 1.88690 0.00000 0.00000 0.00006 0.00006 1.88696 A18 2.08432 0.00000 0.00000 -0.00001 -0.00001 2.08431 A19 1.72551 0.00000 0.00000 -0.00007 -0.00007 1.72545 A20 2.19465 0.00000 0.00000 0.00005 0.00005 2.19470 A21 1.86662 0.00000 0.00000 -0.00009 -0.00009 1.86653 A22 1.58394 0.00000 0.00000 -0.00003 -0.00003 1.58391 A23 1.70999 0.00000 0.00000 0.00002 0.00002 1.71001 A24 1.65569 0.00000 0.00000 -0.00011 -0.00011 1.65558 A25 1.73159 0.00000 0.00000 -0.00010 -0.00010 1.73149 A26 2.09085 0.00000 0.00000 0.00009 0.00009 2.09093 A27 2.02688 0.00000 0.00000 -0.00006 -0.00006 2.02682 A28 2.08160 0.00000 0.00000 0.00006 0.00006 2.08165 A29 1.65545 0.00000 0.00000 0.00013 0.00013 1.65558 A30 1.73142 0.00000 0.00000 0.00009 0.00009 1.73151 A31 2.09098 0.00000 0.00000 -0.00005 -0.00005 2.09093 A32 2.02682 0.00000 0.00000 0.00002 0.00002 2.02684 A33 2.08171 0.00000 0.00000 -0.00006 -0.00006 2.08165 A34 2.06968 0.00000 0.00000 -0.00001 -0.00001 2.06967 A35 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A36 2.09063 0.00000 0.00000 0.00000 0.00000 2.09063 A37 2.06967 0.00001 0.00000 0.00002 0.00002 2.06968 A38 2.09815 0.00000 0.00000 0.00001 0.00001 2.09816 A39 2.09066 0.00000 0.00000 -0.00003 -0.00003 2.09063 A40 1.96942 0.00000 0.00000 0.00002 0.00002 1.96944 A41 1.93607 0.00000 0.00000 -0.00003 -0.00003 1.93604 A42 1.86019 0.00000 0.00000 0.00002 0.00002 1.86021 A43 1.94579 0.00000 0.00000 0.00001 0.00001 1.94580 A44 1.90352 0.00000 0.00000 -0.00001 -0.00001 1.90352 A45 1.84204 0.00000 0.00000 -0.00002 -0.00002 1.84202 A46 1.96946 0.00000 0.00000 -0.00003 -0.00003 1.96942 A47 1.93604 0.00000 0.00000 0.00002 0.00002 1.93606 A48 1.86022 0.00000 0.00000 -0.00001 -0.00001 1.86021 A49 1.94579 0.00000 0.00000 0.00000 0.00000 1.94579 A50 1.90352 0.00000 0.00000 0.00000 0.00000 1.90352 A51 1.84200 0.00000 0.00000 0.00002 0.00002 1.84202 D1 0.10962 0.00000 0.00000 -0.00004 -0.00004 0.10958 D2 -3.05863 0.00000 0.00000 -0.00003 -0.00003 -3.05866 D3 -0.06745 0.00000 0.00000 0.00000 0.00000 -0.06745 D4 -2.73581 0.00000 0.00000 -0.00019 -0.00019 -2.73600 D5 1.87316 0.00000 0.00000 -0.00011 -0.00011 1.87305 D6 3.10432 0.00000 0.00000 -0.00001 -0.00001 3.10431 D7 0.43596 0.00000 0.00000 -0.00020 -0.00020 0.43576 D8 -1.23825 0.00000 0.00000 -0.00013 -0.00013 -1.23838 D9 -0.10965 0.00000 0.00000 0.00006 0.00006 -0.10960 D10 3.05853 0.00000 0.00000 0.00009 0.00009 3.05862 D11 0.06756 0.00000 0.00000 -0.00006 -0.00006 0.06750 D12 2.73620 0.00000 0.00000 -0.00026 -0.00026 2.73593 D13 -1.87288 0.00000 0.00000 -0.00021 -0.00021 -1.87309 D14 -2.25821 0.00000 0.00000 -0.00031 -0.00031 -2.25852 D15 -3.10415 0.00000 0.00000 -0.00009 -0.00009 -3.10423 D16 -0.43550 0.00000 0.00000 -0.00029 -0.00029 -0.43580 D17 1.23860 0.00000 0.00000 -0.00024 -0.00024 1.23836 D18 0.85327 0.00000 0.00000 -0.00034 -0.00034 0.85293 D19 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D20 2.63046 0.00000 0.00000 0.00022 0.00022 2.63068 D21 -1.84340 0.00000 0.00000 0.00013 0.00013 -1.84327 D22 -2.63081 0.00000 0.00000 0.00022 0.00022 -2.63059 D23 -0.00029 0.00000 0.00000 0.00041 0.00041 0.00012 D24 1.80904 0.00000 0.00000 0.00031 0.00031 1.80935 D25 1.84304 0.00000 0.00000 0.00023 0.00023 1.84327 D26 -1.80962 0.00000 0.00000 0.00042 0.00042 -1.80921 D27 -0.00030 0.00000 0.00000 0.00032 0.00032 0.00003 D28 1.85055 0.00000 0.00000 0.00041 0.00041 1.85096 D29 -1.80211 0.00000 0.00000 0.00059 0.00059 -1.80152 D30 0.00722 0.00000 0.00000 0.00050 0.00050 0.00772 D31 2.97173 0.00000 0.00000 -0.00027 -0.00027 2.97147 D32 0.86473 0.00000 0.00000 -0.00026 -0.00026 0.86448 D33 1.01499 0.00000 0.00000 -0.00030 -0.00030 1.01469 D34 -1.09201 0.00000 0.00000 -0.00029 -0.00029 -1.09230 D35 -1.21800 0.00000 0.00000 -0.00023 -0.00023 -1.21822 D36 2.95819 0.00000 0.00000 -0.00021 -0.00021 2.95797 D37 1.19957 0.00000 0.00000 -0.00036 -0.00036 1.19921 D38 -2.97121 0.00000 0.00000 -0.00029 -0.00029 -2.97150 D39 -0.86423 0.00000 0.00000 -0.00028 -0.00028 -0.86451 D40 -3.12686 0.00000 0.00000 -0.00035 -0.00035 -3.12721 D41 -1.01446 0.00000 0.00000 -0.00028 -0.00028 -1.01474 D42 1.09252 0.00000 0.00000 -0.00027 -0.00027 1.09225 D43 -0.89399 0.00000 0.00000 -0.00034 -0.00034 -0.89433 D44 1.21841 0.00000 0.00000 -0.00027 -0.00027 1.21814 D45 -2.95780 0.00000 0.00000 -0.00026 -0.00026 -2.95805 D46 1.18164 0.00000 0.00000 -0.00005 -0.00005 1.18159 D47 -1.72251 0.00000 0.00000 -0.00003 -0.00003 -1.72254 D48 2.96319 0.00000 0.00000 -0.00007 -0.00007 2.96311 D49 0.05904 0.00000 0.00000 -0.00006 -0.00006 0.05898 D50 -0.62317 0.00000 0.00000 0.00012 0.00012 -0.62305 D51 2.75587 0.00000 0.00000 0.00014 0.00014 2.75600 D52 -1.17144 0.00000 0.00000 -0.00019 -0.00019 -1.17163 D53 1.02617 0.00000 0.00000 -0.00019 -0.00019 1.02598 D54 3.02290 0.00000 0.00000 -0.00021 -0.00021 3.02269 D55 -2.98062 0.00000 0.00000 -0.00014 -0.00014 -2.98076 D56 -0.78301 0.00000 0.00000 -0.00014 -0.00014 -0.78315 D57 1.21372 0.00000 0.00000 -0.00016 -0.00016 1.21356 D58 0.58988 0.00000 0.00000 -0.00036 -0.00036 0.58951 D59 2.78748 0.00000 0.00000 -0.00036 -0.00036 2.78712 D60 -1.49897 0.00000 0.00000 -0.00038 -0.00038 -1.49936 D61 -1.18160 0.00000 0.00000 -0.00003 -0.00003 -1.18163 D62 1.72256 0.00000 0.00000 -0.00005 -0.00005 1.72252 D63 -2.96304 0.00000 0.00000 -0.00008 -0.00008 -2.96311 D64 -0.05887 0.00000 0.00000 -0.00009 -0.00009 -0.05896 D65 0.62288 0.00000 0.00000 0.00014 0.00014 0.62302 D66 -2.75614 0.00000 0.00000 0.00012 0.00012 -2.75601 D67 1.17176 0.00000 0.00000 -0.00018 -0.00018 1.17158 D68 -1.02585 0.00000 0.00000 -0.00018 -0.00018 -1.02603 D69 -3.02254 0.00000 0.00000 -0.00021 -0.00021 -3.02274 D70 2.98084 0.00000 0.00000 -0.00015 -0.00015 2.98069 D71 0.78323 0.00000 0.00000 -0.00015 -0.00015 0.78308 D72 -1.21346 0.00000 0.00000 -0.00017 -0.00017 -1.21363 D73 -0.58919 0.00000 0.00000 -0.00038 -0.00038 -0.58956 D74 -2.78680 0.00000 0.00000 -0.00037 -0.00037 -2.78717 D75 1.49970 0.00000 0.00000 -0.00040 -0.00040 1.49930 D76 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D77 -2.90517 0.00000 0.00000 0.00000 0.00000 -2.90516 D78 2.90524 0.00000 0.00000 -0.00002 -0.00002 2.90522 D79 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D80 -0.00042 0.00000 0.00000 0.00046 0.00046 0.00005 D81 2.19194 0.00000 0.00000 0.00047 0.00047 2.19241 D82 -2.06415 0.00000 0.00000 0.00050 0.00050 -2.06366 D83 -2.19279 0.00000 0.00000 0.00048 0.00048 -2.19231 D84 -0.00043 0.00000 0.00000 0.00048 0.00048 0.00005 D85 2.02666 0.00000 0.00000 0.00051 0.00051 2.02717 D86 2.06326 0.00000 0.00000 0.00050 0.00050 2.06375 D87 -2.02757 0.00000 0.00000 0.00051 0.00051 -2.02707 D88 -0.00048 0.00000 0.00000 0.00053 0.00053 0.00005 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-9.514713D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4345 -DE/DX = 0.0 ! ! R2 R(1,5) 1.476 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2226 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4346 -DE/DX = 0.0 ! ! R5 R(3,4) 1.476 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2226 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4072 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0783 -DE/DX = 0.0 ! ! R9 R(4,11) 2.2905 -DE/DX = 0.0 ! ! R10 R(4,12) 2.6681 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0783 -DE/DX = 0.0 ! ! R12 R(5,10) 2.2901 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0869 -DE/DX = 0.0 ! ! R14 R(10,14) 1.398 -DE/DX = 0.0 ! ! R15 R(10,16) 1.5193 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R17 R(11,15) 1.398 -DE/DX = 0.0 ! ! R18 R(11,17) 1.5193 -DE/DX = 0.0 ! ! R19 R(14,15) 1.4047 -DE/DX = 0.0 ! ! R20 R(14,22) 1.0864 -DE/DX = 0.0 ! ! R21 R(15,23) 1.0864 -DE/DX = 0.0 ! ! R22 R(16,17) 1.5629 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0935 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0988 -DE/DX = 0.0 ! ! R25 R(17,18) 1.0935 -DE/DX = 0.0 ! ! R26 R(17,19) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5525 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.3757 -DE/DX = 0.0 ! ! A3 A(5,1,8) 131.0498 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.2648 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.5499 -DE/DX = 0.0 ! ! A6 A(2,3,9) 121.374 -DE/DX = 0.0 ! ! A7 A(4,3,9) 131.0542 -DE/DX = 0.0 ! ! A8 A(3,4,5) 108.1167 -DE/DX = 0.0 ! ! A9 A(3,4,6) 119.4173 -DE/DX = 0.0 ! ! A10 A(3,4,11) 98.8535 -DE/DX = 0.0 ! ! A11 A(3,4,12) 89.7707 -DE/DX = 0.0 ! ! A12 A(5,4,6) 125.7518 -DE/DX = 0.0 ! ! A13 A(5,4,11) 106.943 -DE/DX = 0.0 ! ! A14 A(5,4,12) 130.733 -DE/DX = 0.0 ! ! A15 A(6,4,11) 90.7543 -DE/DX = 0.0 ! ! A16 A(6,4,12) 76.087 -DE/DX = 0.0 ! ! A17 A(1,5,4) 108.1115 -DE/DX = 0.0 ! ! A18 A(1,5,7) 119.4229 -DE/DX = 0.0 ! ! A19 A(1,5,10) 98.8646 -DE/DX = 0.0 ! ! A20 A(4,5,7) 125.7441 -DE/DX = 0.0 ! ! A21 A(4,5,10) 106.9495 -DE/DX = 0.0 ! ! A22 A(7,5,10) 90.7528 -DE/DX = 0.0 ! ! A23 A(5,10,13) 97.9754 -DE/DX = 0.0 ! ! A24 A(5,10,14) 94.8641 -DE/DX = 0.0 ! ! A25 A(5,10,16) 99.2128 -DE/DX = 0.0 ! ! A26 A(13,10,14) 119.7967 -DE/DX = 0.0 ! ! A27 A(13,10,16) 116.1319 -DE/DX = 0.0 ! ! A28 A(14,10,16) 119.2668 -DE/DX = 0.0 ! ! A29 A(4,11,15) 94.8502 -DE/DX = 0.0 ! ! A30 A(4,11,17) 99.2028 -DE/DX = 0.0 ! ! A31 A(12,11,15) 119.8042 -DE/DX = 0.0 ! ! A32 A(12,11,17) 116.1284 -DE/DX = 0.0 ! ! A33 A(15,11,17) 119.2731 -DE/DX = 0.0 ! ! A34 A(10,14,15) 118.5839 -DE/DX = 0.0 ! ! A35 A(10,14,22) 120.2161 -DE/DX = 0.0 ! ! A36 A(15,14,22) 119.7843 -DE/DX = 0.0 ! ! A37 A(11,15,14) 118.5833 -DE/DX = 0.0 ! ! A38 A(11,15,23) 120.2152 -DE/DX = 0.0 ! ! A39 A(14,15,23) 119.786 -DE/DX = 0.0 ! ! A40 A(10,16,17) 112.8393 -DE/DX = 0.0 ! ! A41 A(10,16,20) 110.9286 -DE/DX = 0.0 ! ! A42 A(10,16,21) 106.5812 -DE/DX = 0.0 ! ! A43 A(17,16,20) 111.4853 -DE/DX = 0.0 ! ! A44 A(17,16,21) 109.0637 -DE/DX = 0.0 ! ! A45 A(20,16,21) 105.5411 -DE/DX = 0.0 ! ! A46 A(11,17,16) 112.8415 -DE/DX = 0.0 ! ! A47 A(11,17,18) 110.9267 -DE/DX = 0.0 ! ! A48 A(11,17,19) 106.583 -DE/DX = 0.0 ! ! A49 A(16,17,18) 111.4854 -DE/DX = 0.0 ! ! A50 A(16,17,19) 109.0635 -DE/DX = 0.0 ! ! A51 A(18,17,19) 105.5391 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 6.2806 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -175.2467 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -3.8646 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) -156.7505 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) 107.3243 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 177.8645 -DE/DX = 0.0 ! ! D7 D(8,1,5,7) 24.9787 -DE/DX = 0.0 ! ! D8 D(8,1,5,10) -70.9465 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -6.2828 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 175.2409 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 3.8706 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) 156.7726 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) -107.3082 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) -129.3861 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -177.8545 -DE/DX = 0.0 ! ! D16 D(9,3,4,6) -24.9525 -DE/DX = 0.0 ! ! D17 D(9,3,4,11) 70.9667 -DE/DX = 0.0 ! ! D18 D(9,3,4,12) 48.8888 -DE/DX = 0.0 ! ! D19 D(3,4,5,1) -0.0038 -DE/DX = 0.0 ! ! D20 D(3,4,5,7) 150.7141 -DE/DX = 0.0 ! ! D21 D(3,4,5,10) -105.619 -DE/DX = 0.0 ! ! D22 D(6,4,5,1) -150.7344 -DE/DX = 0.0 ! ! D23 D(6,4,5,7) -0.0165 -DE/DX = 0.0 ! ! D24 D(6,4,5,10) 103.6503 -DE/DX = 0.0 ! ! D25 D(11,4,5,1) 105.5983 -DE/DX = 0.0 ! ! D26 D(11,4,5,7) -103.6838 -DE/DX = 0.0 ! ! D27 D(11,4,5,10) -0.0169 -DE/DX = 0.0 ! ! D28 D(12,4,5,1) 106.0289 -DE/DX = 0.0 ! ! D29 D(12,4,5,7) -103.2533 -DE/DX = 0.0 ! ! D30 D(12,4,5,10) 0.4136 -DE/DX = 0.0 ! ! D31 D(3,4,11,15) 170.2678 -DE/DX = 0.0 ! ! D32 D(3,4,11,17) 49.5456 -DE/DX = 0.0 ! ! D33 D(5,4,11,15) 58.1548 -DE/DX = 0.0 ! ! D34 D(5,4,11,17) -62.5674 -DE/DX = 0.0 ! ! D35 D(6,4,11,15) -69.7862 -DE/DX = 0.0 ! ! D36 D(6,4,11,17) 169.4916 -DE/DX = 0.0 ! ! D37 D(1,5,10,13) 68.7305 -DE/DX = 0.0 ! ! D38 D(1,5,10,14) -170.2377 -DE/DX = 0.0 ! ! D39 D(1,5,10,16) -49.5167 -DE/DX = 0.0 ! ! D40 D(4,5,10,13) -179.1559 -DE/DX = 0.0 ! ! D41 D(4,5,10,14) -58.1241 -DE/DX = 0.0 ! ! D42 D(4,5,10,16) 62.5969 -DE/DX = 0.0 ! ! D43 D(7,5,10,13) -51.2221 -DE/DX = 0.0 ! ! D44 D(7,5,10,14) 69.8097 -DE/DX = 0.0 ! ! D45 D(7,5,10,16) -169.4692 -DE/DX = 0.0 ! ! D46 D(5,10,14,15) 67.703 -DE/DX = 0.0 ! ! D47 D(5,10,14,22) -98.6925 -DE/DX = 0.0 ! ! D48 D(13,10,14,15) 169.7781 -DE/DX = 0.0 ! ! D49 D(13,10,14,22) 3.3826 -DE/DX = 0.0 ! ! D50 D(16,10,14,15) -35.7049 -DE/DX = 0.0 ! ! D51 D(16,10,14,22) 157.8996 -DE/DX = 0.0 ! ! D52 D(5,10,16,17) -67.1184 -DE/DX = 0.0 ! ! D53 D(5,10,16,20) 58.7951 -DE/DX = 0.0 ! ! D54 D(5,10,16,21) 173.1994 -DE/DX = 0.0 ! ! D55 D(13,10,16,17) -170.7769 -DE/DX = 0.0 ! ! D56 D(13,10,16,20) -44.8634 -DE/DX = 0.0 ! ! D57 D(13,10,16,21) 69.5409 -DE/DX = 0.0 ! ! D58 D(14,10,16,17) 33.7974 -DE/DX = 0.0 ! ! D59 D(14,10,16,20) 159.7109 -DE/DX = 0.0 ! ! D60 D(14,10,16,21) -85.8848 -DE/DX = 0.0 ! ! D61 D(4,11,15,14) -67.7008 -DE/DX = 0.0 ! ! D62 D(4,11,15,23) 98.6955 -DE/DX = 0.0 ! ! D63 D(12,11,15,14) -169.7696 -DE/DX = 0.0 ! ! D64 D(12,11,15,23) -3.3733 -DE/DX = 0.0 ! ! D65 D(17,11,15,14) 35.6885 -DE/DX = 0.0 ! ! D66 D(17,11,15,23) -157.9151 -DE/DX = 0.0 ! ! D67 D(4,11,17,16) 67.137 -DE/DX = 0.0 ! ! D68 D(4,11,17,18) -58.7768 -DE/DX = 0.0 ! ! D69 D(4,11,17,19) -173.1787 -DE/DX = 0.0 ! ! D70 D(12,11,17,16) 170.7896 -DE/DX = 0.0 ! ! D71 D(12,11,17,18) 44.8759 -DE/DX = 0.0 ! ! D72 D(12,11,17,19) -69.5261 -DE/DX = 0.0 ! ! D73 D(15,11,17,16) -33.7581 -DE/DX = 0.0 ! ! D74 D(15,11,17,18) -159.6718 -DE/DX = 0.0 ! ! D75 D(15,11,17,19) 85.9263 -DE/DX = 0.0 ! ! D76 D(10,14,15,11) 0.0023 -DE/DX = 0.0 ! ! D77 D(10,14,15,23) -166.4539 -DE/DX = 0.0 ! ! D78 D(22,14,15,11) 166.458 -DE/DX = 0.0 ! ! D79 D(22,14,15,23) 0.0018 -DE/DX = 0.0 ! ! D80 D(10,16,17,11) -0.024 -DE/DX = 0.0 ! ! D81 D(10,16,17,18) 125.5888 -DE/DX = 0.0 ! ! D82 D(10,16,17,19) -118.2673 -DE/DX = 0.0 ! ! D83 D(20,16,17,11) -125.6376 -DE/DX = 0.0 ! ! D84 D(20,16,17,18) -0.0248 -DE/DX = 0.0 ! ! D85 D(20,16,17,19) 116.1191 -DE/DX = 0.0 ! ! D86 D(21,16,17,11) 118.2159 -DE/DX = 0.0 ! ! D87 D(21,16,17,18) -116.1714 -DE/DX = 0.0 ! ! D88 D(21,16,17,19) -0.0274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402040 -1.127950 -0.241750 2 8 0 -1.974378 0.040989 0.361500 3 6 0 -1.341354 1.196055 -0.206942 4 6 0 -0.246260 0.721338 -1.075270 5 6 0 -0.282986 -0.685262 -1.096412 6 1 0 0.110085 1.354331 -1.872204 7 1 0 0.040278 -1.311638 -1.912449 8 8 0 -1.828683 -2.246417 0.006992 9 8 0 -1.709362 2.327288 0.075453 10 6 0 1.459631 -1.418126 0.196199 11 6 0 1.531154 1.322985 0.238171 12 1 0 1.432153 2.401021 0.141329 13 1 0 1.304853 -2.486143 0.066524 14 6 0 2.444085 -0.763239 -0.549666 15 6 0 2.480712 0.640780 -0.528194 16 6 0 1.031664 -0.837439 1.533342 17 6 0 1.072110 0.724732 1.557147 18 1 0 0.110376 1.145674 1.863274 19 1 0 1.793046 1.053516 2.318422 20 1 0 0.049330 -1.217195 1.827688 21 1 0 1.734383 -1.226117 2.283340 22 1 0 3.016214 -1.306662 -1.296462 23 1 0 3.080952 1.176237 -1.258496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434538 0.000000 3 C 2.325058 1.434581 0.000000 4 C 2.334620 2.348100 1.476001 0.000000 5 C 1.476042 2.348139 2.334663 1.407238 0.000000 6 H 3.332659 3.325550 2.214683 1.078316 2.217272 7 H 2.214781 3.325550 3.332595 2.217198 1.078315 8 O 1.222647 2.319295 3.483371 3.533119 2.458432 9 O 3.483351 2.319314 1.222647 2.458435 3.533167 10 C 2.909495 3.734805 3.852530 3.017285 2.290119 11 C 3.852406 3.734633 2.909560 2.290482 3.017493 12 H 4.542360 4.150022 3.043941 2.668055 3.741503 13 H 3.044173 4.150514 4.542662 3.741335 2.667738 14 C 3.875629 4.582557 4.276195 3.117401 2.782431 15 C 4.276238 4.582481 3.875528 2.782473 3.117576 16 C 3.026262 3.343821 3.576996 3.296624 2.943988 17 C 3.576294 3.343377 3.026378 2.944101 3.296322 18 H 3.447883 2.796758 2.529003 2.990366 3.502399 19 H 4.639164 4.364429 4.027685 3.973192 4.358250 20 H 2.529232 2.797880 3.449275 3.503206 2.990609 21 H 4.027762 4.365082 4.639890 4.358416 3.973037 22 H 4.545913 5.428721 5.141891 3.847785 3.363165 23 H 5.142009 5.428585 4.545651 3.363160 3.848054 6 7 8 9 10 6 H 0.000000 7 H 2.667187 0.000000 8 O 4.500621 2.837443 0.000000 9 O 2.837322 4.500531 4.575774 0.000000 10 C 3.712962 2.544072 3.396303 4.907670 0.000000 11 C 2.544425 3.713370 4.907400 3.396475 2.742365 12 H 2.626355 4.465329 5.678889 3.143070 3.819640 13 H 4.464905 2.625823 3.143256 5.679321 1.086937 14 C 3.417713 2.817128 4.556998 5.214715 1.397978 15 C 2.816982 3.418160 5.214711 4.556908 2.409657 16 C 4.153420 3.616792 3.535045 4.433301 1.519310 17 C 3.616951 4.153261 4.432303 3.535561 2.567916 18 H 3.741301 4.505484 4.325739 2.811399 3.342559 19 H 4.525946 5.154262 5.417489 4.349743 3.274753 20 H 4.506177 3.741340 2.810900 4.327434 2.165889 21 H 5.154182 4.525699 4.349507 5.418564 2.113885 22 H 3.982204 3.039023 5.104426 6.117092 2.159494 23 H 3.038816 3.982823 6.117233 5.104061 3.387557 11 12 13 14 15 11 C 0.000000 12 H 1.086895 0.000000 13 H 3.819703 4.889394 0.000000 14 C 2.409660 3.393232 2.155444 0.000000 15 C 1.397991 2.155501 3.393226 1.404661 0.000000 16 C 2.567954 3.547635 2.223603 2.517809 2.921438 17 C 1.519317 2.223537 3.547653 2.921478 2.517906 18 H 2.165874 2.507605 4.224355 3.861661 3.404780 19 H 2.113917 2.585681 4.223572 3.456932 2.957440 20 H 3.342885 4.224629 2.507641 3.404811 3.861848 21 H 3.274437 4.223231 2.585814 2.957001 3.456448 22 H 3.387557 4.280585 2.485491 1.086437 2.160910 23 H 2.159495 2.485587 4.280564 2.160927 1.086436 16 17 18 19 20 16 C 0.000000 17 C 1.562875 0.000000 18 H 2.211416 1.093544 0.000000 19 H 2.184437 1.098811 1.745574 0.000000 20 H 1.093542 2.211414 2.363926 2.904737 0.000000 21 H 1.098810 2.184438 2.905038 2.280657 1.745595 22 H 3.488037 4.006143 4.943863 4.487089 4.309376 23 H 4.006099 3.488143 4.309373 3.803695 4.944065 21 22 23 21 H 0.000000 22 H 3.803230 0.000000 23 H 4.486552 2.484033 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.479655 1.162634 -0.205076 2 8 0 2.054406 0.000230 0.408421 3 6 0 1.480004 -1.162424 -0.205031 4 6 0 0.414356 -0.703683 -1.117462 5 6 0 0.414143 0.703555 -1.117563 6 1 0 0.112864 -1.333820 -1.938920 7 1 0 0.112670 1.333366 -1.939279 8 8 0 1.863921 2.288070 0.078825 9 8 0 1.864720 -2.287704 0.078877 10 6 0 -1.406149 1.371003 0.101328 11 6 0 -1.405725 -1.371362 0.102299 12 1 0 -1.273310 -2.444858 -0.004533 13 1 0 -1.274286 2.444535 -0.006248 14 6 0 -2.336633 0.701729 -0.699054 15 6 0 -2.336407 -0.702932 -0.698582 16 6 0 -1.025738 0.781814 1.449085 17 6 0 -1.025177 -0.781061 1.449539 18 1 0 -0.067835 -1.181143 1.794894 19 1 0 -1.771830 -1.140008 2.171378 20 1 0 -0.068835 1.182782 1.794621 21 1 0 -1.772992 1.140649 2.170356 22 1 0 -2.887616 1.241055 -1.464489 23 1 0 -2.887182 -1.242978 -1.463658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707406 0.8582259 0.6543719 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20423 -19.16340 -19.16337 -10.33961 -10.33954 Alpha occ. eigenvalues -- -10.23486 -10.23478 -10.23217 -10.23176 -10.21411 Alpha occ. eigenvalues -- -10.21369 -10.20873 -10.20865 -1.13000 -1.08106 Alpha occ. eigenvalues -- -1.03808 -0.87864 -0.82768 -0.77622 -0.77532 Alpha occ. eigenvalues -- -0.69943 -0.64579 -0.62924 -0.61785 -0.57807 Alpha occ. eigenvalues -- -0.54162 -0.51077 -0.50939 -0.49548 -0.46429 Alpha occ. eigenvalues -- -0.45792 -0.44940 -0.44382 -0.44362 -0.43401 Alpha occ. eigenvalues -- -0.42464 -0.41562 -0.38925 -0.37581 -0.37432 Alpha occ. eigenvalues -- -0.36053 -0.34924 -0.31860 -0.30470 -0.27988 Alpha occ. eigenvalues -- -0.26882 -0.24742 Alpha virt. eigenvalues -- -0.09163 -0.05755 0.02477 0.02658 0.06705 Alpha virt. eigenvalues -- 0.08652 0.09515 0.10988 0.11371 0.11663 Alpha virt. eigenvalues -- 0.14184 0.14640 0.16175 0.16468 0.16812 Alpha virt. eigenvalues -- 0.18437 0.20735 0.20829 0.21953 0.22728 Alpha virt. eigenvalues -- 0.26525 0.27528 0.30552 0.32030 0.38127 Alpha virt. eigenvalues -- 0.39187 0.40818 0.44212 0.47897 0.49424 Alpha virt. eigenvalues -- 0.50141 0.53387 0.54326 0.55343 0.56672 Alpha virt. eigenvalues -- 0.58433 0.59484 0.60024 0.61311 0.61981 Alpha virt. eigenvalues -- 0.64044 0.64574 0.65057 0.65822 0.69299 Alpha virt. eigenvalues -- 0.71118 0.71128 0.73846 0.77308 0.79642 Alpha virt. eigenvalues -- 0.80359 0.81814 0.81827 0.83013 0.84416 Alpha virt. eigenvalues -- 0.85638 0.87134 0.87252 0.88383 0.88976 Alpha virt. eigenvalues -- 0.92269 0.93039 0.93080 0.96063 0.97367 Alpha virt. eigenvalues -- 0.98374 1.00636 1.03531 1.04711 1.06495 Alpha virt. eigenvalues -- 1.08224 1.09254 1.10615 1.14626 1.16510 Alpha virt. eigenvalues -- 1.19766 1.24578 1.27080 1.27696 1.32791 Alpha virt. eigenvalues -- 1.35738 1.39805 1.48560 1.55900 1.58167 Alpha virt. eigenvalues -- 1.84780 1.85098 2.00572 2.10883 2.34178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.749978 0.099313 -0.018095 -0.000334 0.164980 0.003595 2 O 0.099313 8.689273 0.099256 -0.128103 -0.128125 0.002947 3 C -0.018095 0.099256 4.749995 0.165023 -0.000332 -0.028326 4 C -0.000334 -0.128103 0.165023 5.640970 0.222218 0.365068 5 C 0.164980 -0.128125 -0.000332 0.222218 5.641050 -0.026851 6 H 0.003595 0.002947 -0.028326 0.365068 -0.026851 0.522621 7 H -0.028322 0.002946 0.003594 -0.026859 0.365087 -0.001680 8 O 0.533055 -0.074168 0.000950 0.003616 -0.086388 -0.000031 9 O 0.000949 -0.074164 0.533103 -0.086381 0.003615 0.000260 10 C -0.001632 -0.001175 -0.000201 -0.018269 0.099748 0.000664 11 C -0.000201 -0.001177 -0.001622 0.099722 -0.018260 -0.007864 12 H -0.000044 0.000063 0.000849 -0.013792 0.001464 -0.000793 13 H 0.000848 0.000063 -0.000044 0.001466 -0.013799 -0.000029 14 C -0.000559 -0.000029 0.000936 -0.032081 -0.007088 -0.000208 15 C 0.000936 -0.000029 -0.000563 -0.007064 -0.032072 -0.005149 16 C -0.006857 0.001349 0.000894 -0.010812 -0.004307 0.000110 17 C 0.000892 0.001347 -0.006855 -0.004297 -0.010808 0.000773 18 H -0.000148 -0.000043 0.006607 -0.009039 0.001255 0.000119 19 H -0.000042 0.000039 0.000134 0.001956 0.000061 -0.000027 20 H 0.006611 -0.000054 -0.000147 0.001253 -0.009031 -0.000020 21 H 0.000134 0.000039 -0.000042 0.000061 0.001957 0.000004 22 H -0.000030 0.000000 0.000007 -0.000105 0.000785 0.000009 23 H 0.000007 0.000000 -0.000030 0.000784 -0.000105 0.000645 7 8 9 10 11 12 1 C -0.028322 0.533055 0.000949 -0.001632 -0.000201 -0.000044 2 O 0.002946 -0.074168 -0.074164 -0.001175 -0.001177 0.000063 3 C 0.003594 0.000950 0.533103 -0.000201 -0.001622 0.000849 4 C -0.026859 0.003616 -0.086381 -0.018269 0.099722 -0.013792 5 C 0.365087 -0.086388 0.003615 0.099748 -0.018260 0.001464 6 H -0.001680 -0.000031 0.000260 0.000664 -0.007864 -0.000793 7 H 0.522613 0.000258 -0.000030 -0.007874 0.000664 -0.000029 8 O 0.000258 8.012525 -0.000015 -0.000895 0.000010 0.000000 9 O -0.000030 -0.000015 8.012463 0.000010 -0.000899 0.002438 10 C -0.007874 -0.000895 0.000010 5.037851 -0.015704 0.000156 11 C 0.000664 0.000010 -0.000899 -0.015704 5.037774 0.364549 12 H -0.000029 0.000000 0.002438 0.000156 0.364549 0.566156 13 H -0.000795 0.002436 0.000000 0.364554 0.000156 -0.000007 14 C -0.005156 0.000097 0.000008 0.508622 -0.056572 0.006879 15 C -0.000207 0.000008 0.000096 -0.056579 0.508665 -0.038011 16 C 0.000773 -0.003522 0.000036 0.348458 -0.042392 0.004970 17 C 0.000110 0.000036 -0.003515 -0.042387 0.348446 -0.043510 18 H -0.000020 -0.000014 0.004050 0.001840 -0.032905 -0.000991 19 H 0.000004 -0.000001 -0.000039 0.002720 -0.045464 -0.001135 20 H 0.000119 0.004062 -0.000014 -0.032899 0.001844 -0.000120 21 H -0.000028 -0.000039 -0.000001 -0.045475 0.002716 -0.000102 22 H 0.000644 -0.000001 0.000000 -0.042166 0.004768 -0.000122 23 H 0.000009 0.000000 -0.000002 0.004768 -0.042163 -0.005835 13 14 15 16 17 18 1 C 0.000848 -0.000559 0.000936 -0.006857 0.000892 -0.000148 2 O 0.000063 -0.000029 -0.000029 0.001349 0.001347 -0.000043 3 C -0.000044 0.000936 -0.000563 0.000894 -0.006855 0.006607 4 C 0.001466 -0.032081 -0.007064 -0.010812 -0.004297 -0.009039 5 C -0.013799 -0.007088 -0.032072 -0.004307 -0.010808 0.001255 6 H -0.000029 -0.000208 -0.005149 0.000110 0.000773 0.000119 7 H -0.000795 -0.005156 -0.000207 0.000773 0.000110 -0.000020 8 O 0.002436 0.000097 0.000008 -0.003522 0.000036 -0.000014 9 O 0.000000 0.000008 0.000096 0.000036 -0.003515 0.004050 10 C 0.364554 0.508622 -0.056579 0.348458 -0.042387 0.001840 11 C 0.000156 -0.056572 0.508665 -0.042392 0.348446 -0.032905 12 H -0.000007 0.006879 -0.038011 0.004970 -0.043510 -0.000991 13 H 0.566186 -0.038022 0.006880 -0.043506 0.004971 -0.000121 14 C -0.038022 4.975009 0.489129 -0.045686 -0.026039 0.000552 15 C 0.006880 0.489129 4.974913 -0.026029 -0.045678 0.004333 16 C -0.043506 -0.045686 -0.026029 5.170301 0.277796 -0.028250 17 C 0.004971 -0.026039 -0.045678 0.277796 5.170356 0.362888 18 H -0.000121 0.000552 0.004333 -0.028250 0.362888 0.549420 19 H -0.000102 0.001339 -0.005522 -0.036462 0.383010 -0.035733 20 H -0.000993 0.004336 0.000551 0.362887 -0.028250 -0.008283 21 H -0.001133 -0.005530 0.001341 0.383025 -0.036465 0.003667 22 H -0.005837 0.369443 -0.040740 0.004594 -0.000044 0.000010 23 H -0.000122 -0.040741 0.369440 -0.000044 0.004594 -0.000150 19 20 21 22 23 1 C -0.000042 0.006611 0.000134 -0.000030 0.000007 2 O 0.000039 -0.000054 0.000039 0.000000 0.000000 3 C 0.000134 -0.000147 -0.000042 0.000007 -0.000030 4 C 0.001956 0.001253 0.000061 -0.000105 0.000784 5 C 0.000061 -0.009031 0.001957 0.000785 -0.000105 6 H -0.000027 -0.000020 0.000004 0.000009 0.000645 7 H 0.000004 0.000119 -0.000028 0.000644 0.000009 8 O -0.000001 0.004062 -0.000039 -0.000001 0.000000 9 O -0.000039 -0.000014 -0.000001 0.000000 -0.000002 10 C 0.002720 -0.032899 -0.045475 -0.042166 0.004768 11 C -0.045464 0.001844 0.002716 0.004768 -0.042163 12 H -0.001135 -0.000120 -0.000102 -0.000122 -0.005835 13 H -0.000102 -0.000993 -0.001133 -0.005837 -0.000122 14 C 0.001339 0.004336 -0.005530 0.369443 -0.040741 15 C -0.005522 0.000551 0.001341 -0.040740 0.369440 16 C -0.036462 0.362887 0.383025 0.004594 -0.000044 17 C 0.383010 -0.028250 -0.036465 -0.000044 0.004594 18 H -0.035733 -0.008283 0.003667 0.000010 -0.000150 19 H 0.579127 0.003664 -0.011900 -0.000007 -0.000031 20 H 0.003664 0.549420 -0.035734 -0.000150 0.000010 21 H -0.011900 -0.035734 0.579137 -0.000031 -0.000007 22 H -0.000007 -0.000150 -0.000031 0.574120 -0.005611 23 H -0.000031 0.000010 -0.000007 -0.005611 0.574117 Mulliken atomic charges: 1 1 C 0.494966 2 O -0.489568 3 C 0.494908 4 C -0.165000 5 C -0.165056 6 H 0.174166 7 H 0.174182 8 O -0.391978 9 O -0.391968 10 C -0.104135 11 C -0.104092 12 H 0.156967 13 H 0.156950 14 C -0.098635 15 C -0.098649 16 C -0.307327 17 C -0.307370 18 H 0.180956 19 H 0.164410 20 H 0.180939 21 H 0.164404 22 H 0.140464 23 H 0.140466 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.494966 2 O -0.489568 3 C 0.494908 4 C 0.009166 5 C 0.009126 6 H 0.000000 7 H 0.000000 8 O -0.391978 9 O -0.391968 10 C 0.052815 11 C 0.052875 12 H 0.000000 13 H 0.000000 14 C 0.041829 15 C 0.041818 16 C 0.038016 17 C 0.037996 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 1915.9953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0772 Y= -0.0008 Z= -1.9860 Tot= 6.3934 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8579 YY= -83.7657 ZZ= -68.8572 XY= 0.0014 XZ= -2.5694 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0309 YY= -4.9388 ZZ= 9.9697 XY= 0.0014 XZ= -2.5694 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.6371 YYY= -0.0134 ZZZ= 1.0175 XYY= -32.0255 XXY= 0.0097 XXZ= -13.1029 XZZ= -1.4729 YZZ= 0.0011 YYZ= -4.9121 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.5651 YYYY= -888.9893 ZZZZ= -411.5607 XXXY= 0.0227 XXXZ= 5.4790 YYYX= 0.0025 YYYZ= -0.0023 ZZZX= 3.8197 ZZZY= -0.0051 XXYY= -387.7151 XXZZ= -256.6922 YYZZ= -192.7507 XXYZ= 0.0059 YYXZ= -0.6050 ZZXY= -0.0011 N-N= 8.096765723936D+02 E-N=-3.047652205185D+03 KE= 6.090164391826D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G|C10H10O3|PCUSER|22-Mar-2011|0||# opt=(ca lcfc,ts,noeigen) b3lyp/6-31g geom=connectivity||Title Card Required||0 ,1|C,-1.4020396901,-1.127949814,-0.2417502717|O,-1.9743784944,0.040989 236,0.3614996188|C,-1.3413538441,1.1960551031,-0.2069423161|C,-0.24626 01556,0.7213383739,-1.075270085|C,-0.2829855933,-0.6852616932,-1.09641 16821|H,0.1100848757,1.3543308166,-1.87220376|H,0.0402776314,-1.311638 3517,-1.9124493269|O,-1.8286828493,-2.2464172749,0.0069923306|O,-1.709 3617069,2.3272881027,0.0754528345|C,1.4596311247,-1.4181264519,0.19619 93135|C,1.5311539984,1.3229846039,0.2381708164|H,1.4321528846,2.401020 7094,0.1413292715|H,1.3048530357,-2.4861431513,0.0665242809|C,2.444084 8541,-0.7632392151,-0.5496662574|C,2.4807116582,0.6407800241,-0.528193 7942|C,1.0316638586,-0.8374389528,1.5333415783|C,1.0721104691,0.724731 605,1.5571468999|H,0.1103763786,1.1456738675,1.8632740045|H,1.79304614 64,1.0535156886,2.3184216134|H,0.0493299182,-1.2171953286,1.827687711| H,1.7343833189,-1.2261168694,2.2833396903|H,3.0162140687,-1.3066620474 ,-1.2964623896|H,3.0809518125,1.1762368696,-1.2584955806||Version=IA32 W-G03RevE.01|State=1-A|HF=-612.4909815|RMSD=2.172e-009|RMSF=1.004e-005 |Thermal=0.|Dipole=2.4243213,-0.0533367,-0.6685208|PG=C01 [X(C10H10O3) ]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 1 hours 43 minutes 57.0 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 17:06:51 2011.